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 1szu_1_C DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGIA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE AIVIEPVQGE GGFYASSPAF MQRLRALCDE HGIMLIADEA QSGAGRTGTL DATA SEQUENCE FAMEQMGVAP DLTTFAKSIA GGFPLAGVTG RAEVMDAVAP GGLGGTYAGN DATA SEQUENCE PIACVAALEV LKVFEQENLL QKANDLGQKL KDGLLAIAEK HPEIGDVRGL DATA SEQUENCE GAMIAIELFE DGDHNKPDAK LTAEIVARAR DKGLILLSCG PYYNVLRILV DATA SEQUENCE PLTIEDAQIR QGLEIISQCF DEAKQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.485 175.510 -0.041 0.000 1.280 2 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 2 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 3 S N -0.686 114.973 115.700 -0.068 0.000 2.526 3 S HA 0.474 4.944 4.470 0.000 0.000 0.293 3 S C 0.249 174.809 174.600 -0.066 0.000 1.092 3 S CA -0.585 57.591 58.200 -0.039 0.000 0.980 3 S CB 1.103 64.283 63.200 -0.034 0.000 1.048 3 S HN 0.156 nan 8.310 nan 0.000 0.483 4 N N 2.712 121.415 118.700 0.004 0.000 2.084 4 N HA -0.113 4.628 4.740 0.000 0.000 0.190 4 N C 1.437 176.956 175.510 0.016 0.000 1.030 4 N CA 1.205 54.286 53.050 0.052 0.000 0.849 4 N CB -0.422 38.145 38.487 0.133 0.000 1.012 4 N HN 0.601 nan 8.380 nan 0.000 0.423 5 K N 1.756 122.163 120.400 0.011 0.000 2.032 5 K HA -0.082 4.238 4.320 0.000 0.000 0.209 5 K C 1.748 178.328 176.600 -0.035 0.000 1.048 5 K CA 1.318 57.608 56.287 0.005 0.000 0.927 5 K CB -0.172 32.331 32.500 0.005 0.000 0.712 5 K HN 0.285 nan 8.250 nan 0.000 0.441 6 E N -0.035 120.123 120.200 -0.069 0.000 2.077 6 E HA -0.167 4.183 4.350 0.000 0.000 0.193 6 E C 2.069 178.571 176.600 -0.164 0.000 0.989 6 E CA 1.275 57.619 56.400 -0.094 0.000 0.800 6 E CB -0.161 29.484 29.700 -0.092 0.000 0.746 6 E HN 0.258 nan 8.360 nan 0.000 0.452 7 L N 0.350 121.386 121.223 -0.312 0.000 2.093 7 L HA -0.169 4.171 4.340 0.000 0.000 0.208 7 L C 2.557 179.234 176.870 -0.322 0.000 1.085 7 L CA 0.634 55.097 54.840 -0.628 0.000 0.755 7 L CB -0.275 40.834 42.059 -1.584 0.000 0.904 7 L HN 0.208 nan 8.230 nan 0.000 0.435 8 M N -0.675 118.894 119.600 -0.051 0.000 2.229 8 M HA -0.186 4.294 4.480 0.000 0.000 0.264 8 M C 2.213 178.550 176.300 0.061 0.000 1.063 8 M CA 1.658 57.046 55.300 0.147 0.000 1.114 8 M CB -0.877 31.811 32.600 0.146 0.000 1.387 8 M HN 0.351 nan 8.290 nan 0.000 0.420 9 Q N -0.699 119.103 119.800 0.003 0.000 2.123 9 Q HA -0.098 4.243 4.340 0.000 0.000 0.199 9 Q C 2.186 178.185 176.000 -0.002 0.000 0.966 9 Q CA 1.006 56.809 55.803 -0.001 0.000 0.845 9 Q CB -0.120 28.608 28.738 -0.016 0.000 0.907 9 Q HN 0.484 nan 8.270 nan 0.000 0.439 10 R N 0.512 120.996 120.500 -0.026 0.000 2.081 10 R HA -0.092 4.249 4.340 0.000 0.000 0.235 10 R C 2.395 178.710 176.300 0.024 0.000 1.131 10 R CA 1.087 57.175 56.100 -0.020 0.000 0.960 10 R CB -0.198 30.064 30.300 -0.063 0.000 0.856 10 R HN 0.144 nan 8.270 nan 0.000 0.436 11 R N 0.818 121.359 120.500 0.068 0.000 2.083 11 R HA -0.145 4.195 4.340 0.000 0.000 0.237 11 R C 2.186 178.528 176.300 0.070 0.000 1.137 11 R CA 2.123 58.296 56.100 0.122 0.000 0.951 11 R CB -0.285 30.152 30.300 0.228 0.000 0.851 11 R HN 0.276 nan 8.270 nan 0.000 0.434 12 S N -0.088 115.644 115.700 0.052 0.000 2.440 12 S HA -0.113 4.357 4.470 0.000 0.000 0.238 12 S C 1.546 176.159 174.600 0.023 0.000 1.010 12 S CA 0.855 59.075 58.200 0.032 0.000 0.972 12 S CB 0.063 63.276 63.200 0.022 0.000 0.774 12 S HN 0.375 nan 8.310 nan 0.000 0.501 13 Q N -0.106 119.707 119.800 0.022 0.000 2.384 13 Q HA 0.448 4.788 4.340 0.000 0.000 0.207 13 Q C 1.794 177.806 176.000 0.019 0.000 0.904 13 Q CA 0.933 56.745 55.803 0.016 0.000 0.933 13 Q CB 0.340 29.084 28.738 0.009 0.000 1.077 13 Q HN 0.729 nan 8.270 nan 0.000 0.522 14 A N -0.474 122.363 122.820 0.028 0.000 2.138 14 A HA 0.334 4.654 4.320 0.000 0.000 0.203 14 A C 0.804 178.408 177.584 0.033 0.000 1.286 14 A CA -0.026 52.029 52.037 0.030 0.000 0.929 14 A CB 0.725 19.746 19.000 0.034 0.000 0.975 14 A HN 0.151 nan 8.150 nan 0.000 0.480 15 I N 1.713 122.305 120.570 0.038 0.000 2.603 15 I HA 0.350 4.521 4.170 0.000 0.000 0.300 15 I C -2.381 173.751 176.117 0.026 0.000 1.017 15 I CA -2.491 58.830 61.300 0.035 0.000 1.098 15 I CB 2.204 40.231 38.000 0.046 0.000 1.279 15 I HN 0.054 nan 8.210 nan 0.000 0.437 16 P HA 0.162 nan 4.420 nan 0.000 0.275 16 P C -0.016 177.290 177.300 0.009 0.000 1.228 16 P CA -0.499 62.610 63.100 0.014 0.000 0.786 16 P CB 0.693 32.401 31.700 0.014 0.000 0.927 17 R N 1.188 121.690 120.500 0.004 0.000 2.237 17 R HA -0.036 4.304 4.340 0.000 0.000 0.219 17 R C 1.897 178.192 176.300 -0.009 0.000 1.080 17 R CA 1.403 57.501 56.100 -0.004 0.000 0.995 17 R CB -1.479 28.817 30.300 -0.008 0.000 0.875 17 R HN 0.504 nan 8.270 nan 0.000 0.462 18 G N 1.443 110.241 108.800 -0.002 0.000 2.462 18 G HA2 -0.124 3.836 3.960 0.000 0.000 0.220 18 G HA3 -0.124 3.836 3.960 0.000 0.000 0.220 18 G C 0.537 175.438 174.900 0.002 0.000 1.121 18 G CA 0.465 45.565 45.100 -0.001 0.000 0.758 18 G HN 0.171 nan 8.290 nan 0.000 0.559 19 V N 1.952 121.868 119.914 0.002 0.000 2.356 19 V HA 0.495 4.615 4.120 0.000 0.000 0.258 19 V C 1.200 177.284 176.094 -0.018 0.000 1.065 19 V CA -0.593 61.706 62.300 -0.001 0.000 0.935 19 V CB 0.251 32.074 31.823 -0.000 0.000 1.061 19 V HN 0.254 nan 8.190 nan 0.000 0.484 20 G N 3.583 112.367 108.800 -0.026 0.000 2.594 20 G HA2 0.374 4.334 3.960 0.000 0.000 0.243 20 G HA3 0.374 4.334 3.960 0.000 0.000 0.243 20 G C -0.320 174.544 174.900 -0.061 0.000 1.229 20 G CA -0.179 44.892 45.100 -0.048 0.000 0.843 20 G HN 0.626 nan 8.290 nan 0.000 0.578 21 Q N 0.616 120.370 119.800 -0.076 0.000 2.401 21 Q HA 0.301 4.641 4.340 0.000 0.000 0.260 21 Q C 1.130 177.052 176.000 -0.131 0.000 1.034 21 Q CA -0.677 55.071 55.803 -0.092 0.000 0.737 21 Q CB 0.909 29.604 28.738 -0.071 0.000 1.227 21 Q HN 0.325 nan 8.270 nan 0.000 0.488 22 I N 1.827 122.299 120.570 -0.163 0.000 2.163 22 I HA -0.173 3.997 4.170 0.000 0.000 0.243 22 I C 0.402 176.209 176.117 -0.517 0.000 1.085 22 I CA 1.347 62.458 61.300 -0.316 0.000 1.347 22 I CB -0.600 37.224 38.000 -0.295 0.000 1.044 22 I HN 0.582 nan 8.210 nan 0.000 0.408 23 H N 1.742 120.750 119.070 -0.102 0.000 2.547 23 H HA 0.264 4.820 4.556 0.000 0.000 0.342 23 H C -1.976 173.290 175.328 -0.102 0.000 1.048 23 H CA -1.867 54.118 56.048 -0.105 0.000 1.204 23 H CB 1.840 31.515 29.762 -0.145 0.000 1.493 23 H HN 0.004 nan 8.280 nan 0.000 0.511 24 P HA 0.222 nan 4.420 nan 0.000 0.218 24 P C -0.334 177.026 177.300 0.099 0.000 1.793 24 P CA 0.168 63.301 63.100 0.055 0.000 0.941 24 P CB -0.371 31.362 31.700 0.056 0.000 1.919 25 I N 0.627 121.216 120.570 0.032 0.000 2.498 25 I HA 0.358 4.528 4.170 0.000 0.000 0.290 25 I C -0.280 175.826 176.117 -0.019 0.000 1.032 25 I CA -1.088 60.232 61.300 0.033 0.000 1.073 25 I CB 1.834 39.732 38.000 -0.169 0.000 1.251 25 I HN -0.162 nan 8.210 nan 0.000 0.426 26 F N 4.436 124.364 119.950 -0.037 0.000 2.385 26 F HA 0.569 5.097 4.527 0.000 0.000 0.360 26 F C 0.744 176.531 175.800 -0.023 0.000 1.122 26 F CA -0.544 57.441 58.000 -0.024 0.000 1.090 26 F CB 1.417 40.416 39.000 -0.002 0.000 1.150 26 F HN 0.431 nan 8.300 nan 0.000 0.472 27 A N 2.846 125.684 122.820 0.029 0.000 2.401 27 A HA 0.268 4.589 4.320 0.000 0.000 0.259 27 A C 0.706 178.345 177.584 0.092 0.000 1.103 27 A CA -0.120 51.934 52.037 0.027 0.000 0.789 27 A CB 0.367 19.335 19.000 -0.053 0.000 1.035 27 A HN 0.832 nan 8.150 nan 0.000 0.491 28 D N 0.674 121.145 120.400 0.119 0.000 2.566 28 D HA 0.100 4.741 4.640 0.000 0.000 0.253 28 D C 0.760 177.114 176.300 0.091 0.000 0.992 28 D CA 0.880 54.947 54.000 0.110 0.000 0.940 28 D CB 0.235 41.107 40.800 0.119 0.000 1.095 28 D HN 0.722 nan 8.370 nan 0.000 0.480 29 R N -0.736 119.846 120.500 0.136 0.000 2.781 29 R HA 0.840 5.180 4.340 0.000 0.000 0.269 29 R C -1.624 174.805 176.300 0.215 0.000 1.025 29 R CA -1.071 55.105 56.100 0.127 0.000 0.914 29 R CB 1.590 31.933 30.300 0.070 0.000 1.236 29 R HN 0.018 nan 8.270 nan 0.000 0.465 30 A N 0.338 123.252 122.820 0.156 0.000 2.599 30 A HA 0.649 4.969 4.320 0.000 0.000 0.290 30 A C -1.702 175.992 177.584 0.183 0.000 1.101 30 A CA -0.674 51.414 52.037 0.084 0.000 0.674 30 A CB 2.280 20.932 19.000 -0.581 0.000 1.277 30 A HN 0.822 nan 8.150 nan 0.000 0.419 31 E N 0.913 121.237 120.200 0.207 0.000 2.415 31 E HA 0.362 4.712 4.350 0.000 0.000 0.302 31 E C 0.202 176.912 176.600 0.184 0.000 0.907 31 E CA 0.152 56.688 56.400 0.226 0.000 0.798 31 E CB 0.916 30.790 29.700 0.290 0.000 1.315 31 E HN 1.023 nan 8.360 nan 0.000 0.396 32 N N 2.053 120.866 118.700 0.188 0.000 1.911 32 N HA -0.347 4.393 4.740 0.000 0.000 0.160 32 N C 0.264 175.884 175.510 0.184 0.000 0.585 32 N CA 2.388 55.523 53.050 0.142 0.000 1.293 32 N CB -1.139 37.391 38.487 0.071 0.000 1.355 32 N HN 0.562 nan 8.380 nan 0.000 0.425 33 C N 1.836 121.205 119.300 0.115 0.000 2.855 33 C HA 0.370 4.830 4.460 0.000 0.000 0.279 33 C C 0.412 175.421 174.990 0.031 0.000 1.270 33 C CA -0.406 58.681 59.018 0.114 0.000 1.702 33 C CB -1.368 26.427 27.740 0.092 0.000 1.949 33 C HN 0.246 nan 8.230 nan 0.000 0.618 34 R N 0.569 121.034 120.500 -0.058 0.000 2.532 34 R HA 0.704 5.045 4.340 0.000 0.000 0.295 34 R C -1.205 174.825 176.300 -0.451 0.000 0.968 34 R CA -0.131 55.760 56.100 -0.349 0.000 0.916 34 R CB 1.704 31.688 30.300 -0.527 0.000 1.124 34 R HN 0.022 nan 8.270 nan 0.000 0.463 35 V N 2.488 122.057 119.914 -0.575 0.000 2.686 35 V HA 0.410 4.530 4.120 0.000 0.000 0.306 35 V C -0.829 175.083 176.094 -0.305 0.000 1.065 35 V CA -0.967 61.130 62.300 -0.337 0.000 0.894 35 V CB 2.199 33.889 31.823 -0.223 0.000 1.004 35 V HN 0.676 nan 8.190 nan 0.000 0.424 36 W N 2.800 124.129 121.300 0.047 0.000 2.529 36 W HA 0.447 5.107 4.660 0.001 0.000 0.321 36 W C -0.215 176.369 176.519 0.109 0.000 1.047 36 W CA -0.598 56.807 57.345 0.100 0.000 1.216 36 W CB 2.285 31.766 29.460 0.035 0.000 1.357 36 W HN 0.827 nan 8.180 nan 0.000 0.489 37 D N -0.787 119.831 120.400 0.363 0.000 2.478 37 D HA 0.154 4.795 4.640 0.000 0.000 0.269 37 D C 1.166 177.596 176.300 0.216 0.000 1.232 37 D CA -0.496 53.655 54.000 0.252 0.000 1.059 37 D CB 0.200 41.159 40.800 0.265 0.000 1.104 37 D HN 0.110 nan 8.370 nan 0.000 0.566 38 V N -3.169 116.849 119.914 0.173 0.000 3.078 38 V HA -0.065 4.055 4.120 0.000 0.000 0.265 38 V C 1.257 177.409 176.094 0.096 0.000 1.122 38 V CA 1.320 63.692 62.300 0.119 0.000 1.141 38 V CB -1.191 30.681 31.823 0.083 0.000 0.735 38 V HN 0.533 nan 8.190 nan 0.000 0.498 39 E N 0.559 120.831 120.200 0.120 0.000 2.474 39 E HA 0.363 4.713 4.350 0.000 0.000 0.195 39 E C 1.706 178.367 176.600 0.102 0.000 1.039 39 E CA 0.458 56.913 56.400 0.092 0.000 0.881 39 E CB 0.453 30.207 29.700 0.090 0.000 0.970 39 E HN 0.775 nan 8.360 nan 0.000 0.486 40 G N 2.343 111.233 108.800 0.150 0.000 2.176 40 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 40 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 40 G C 0.364 175.400 174.900 0.226 0.000 0.979 40 G CA 0.242 45.450 45.100 0.179 0.000 0.641 40 G HN 0.257 nan 8.290 nan 0.000 0.530 41 R N 1.045 121.639 120.500 0.158 0.000 2.594 41 R HA 0.475 4.815 4.340 0.000 0.000 0.272 41 R C 0.087 176.328 176.300 -0.099 0.000 1.074 41 R CA -0.062 56.033 56.100 -0.007 0.000 1.105 41 R CB 0.388 30.624 30.300 -0.106 0.000 1.008 41 R HN 0.413 nan 8.270 nan 0.000 0.472 42 E N 2.562 122.544 120.200 -0.364 0.000 2.191 42 E HA 0.235 4.585 4.350 0.000 0.000 0.274 42 E C -1.547 174.613 176.600 -0.733 0.000 0.948 42 E CA -0.659 55.377 56.400 -0.606 0.000 0.802 42 E CB 0.838 30.188 29.700 -0.584 0.000 1.137 42 E HN 0.451 nan 8.360 nan 0.000 0.397 43 Y N 1.694 121.724 120.300 -0.449 0.000 2.536 43 Y HA 0.377 4.927 4.550 0.000 0.000 0.347 43 Y C -0.618 175.098 175.900 -0.307 0.000 1.000 43 Y CA -1.104 56.808 58.100 -0.312 0.000 1.051 43 Y CB 1.347 39.655 38.460 -0.253 0.000 1.259 43 Y HN 0.399 nan 8.280 nan 0.000 0.468 44 L N 2.860 124.042 121.223 -0.069 0.000 2.262 44 L HA 0.412 4.753 4.340 0.000 0.000 0.288 44 L C -0.642 176.249 176.870 0.036 0.000 1.035 44 L CA -0.484 54.325 54.840 -0.052 0.000 0.820 44 L CB 0.400 42.393 42.059 -0.109 0.000 1.204 44 L HN 0.584 nan 8.230 nan 0.000 0.424 45 D N 4.051 124.513 120.400 0.104 0.000 2.374 45 D HA 0.061 4.702 4.640 0.000 0.000 0.240 45 D C 0.136 176.619 176.300 0.305 0.000 1.229 45 D CA 0.161 54.252 54.000 0.151 0.000 0.895 45 D CB 0.150 41.040 40.800 0.150 0.000 1.046 45 D HN 0.405 nan 8.370 nan 0.000 0.498 46 F N 2.107 122.042 119.950 -0.025 0.000 2.660 46 F HA 0.319 4.846 4.527 0.000 0.000 0.302 46 F C 1.656 177.450 175.800 -0.011 0.000 1.103 46 F CA -0.317 57.675 58.000 -0.013 0.000 1.340 46 F CB 0.155 39.146 39.000 -0.015 0.000 1.048 46 F HN 0.507 nan 8.300 nan 0.000 0.551 47 A N -0.984 121.909 122.820 0.123 0.000 2.192 47 A HA 0.451 4.772 4.320 0.000 0.000 0.208 47 A C 1.964 179.561 177.584 0.021 0.000 1.220 47 A CA 0.559 52.631 52.037 0.059 0.000 0.900 47 A CB -0.680 18.349 19.000 0.049 0.000 0.937 47 A HN 0.363 nan 8.150 nan 0.000 0.487 48 G N -0.389 108.418 108.800 0.012 0.000 2.361 48 G HA2 0.094 4.054 3.960 0.000 0.000 0.294 48 G HA3 0.094 4.054 3.960 0.000 0.000 0.294 48 G C 1.477 176.330 174.900 -0.079 0.000 1.004 48 G CA 0.949 46.015 45.100 -0.056 0.000 0.870 48 G HN 2.054 nan 8.290 nan 0.000 0.510 49 G N -0.599 108.179 108.800 -0.037 0.000 2.225 49 G HA2 -0.091 3.869 3.960 0.000 0.000 0.267 49 G HA3 -0.091 3.869 3.960 0.000 0.000 0.267 49 G C 0.684 175.567 174.900 -0.030 0.000 1.024 49 G CA 0.286 45.364 45.100 -0.038 0.000 0.784 49 G HN 2.139 nan 8.290 nan 0.000 0.507 50 I N -3.612 116.949 120.570 -0.015 0.000 6.907 50 I HA -0.149 4.021 4.170 0.000 0.000 0.126 50 I C 1.403 177.521 176.117 0.001 0.000 1.831 50 I CA 0.410 61.707 61.300 -0.005 0.000 2.040 50 I CB -1.954 36.033 38.000 -0.021 0.000 3.562 50 I HN 2.164 nan 8.210 nan 0.000 0.170 51 A N 1.775 124.600 122.820 0.008 0.000 2.847 51 A HA -0.219 4.101 4.320 0.000 0.000 0.263 51 A C 1.047 178.627 177.584 -0.008 0.000 1.391 51 A CA 1.385 53.425 52.037 0.005 0.000 0.866 51 A CB -1.747 17.262 19.000 0.015 0.000 1.057 51 A HN 0.907 nan 8.150 nan 0.000 0.673 52 V N -1.115 118.784 119.914 -0.026 0.000 3.471 52 V HA 0.136 4.256 4.120 0.000 0.000 0.258 52 V C 1.268 177.334 176.094 -0.046 0.000 1.192 52 V CA 1.593 63.877 62.300 -0.028 0.000 1.116 52 V CB 0.075 31.873 31.823 -0.042 0.000 0.792 52 V HN 0.579 nan 8.190 nan 0.000 0.459 53 L N 0.436 121.607 121.223 -0.085 0.000 3.047 53 L HA 0.351 4.691 4.340 0.000 0.000 0.242 53 L C 1.191 178.027 176.870 -0.057 0.000 1.315 53 L CA 0.055 54.827 54.840 -0.113 0.000 1.042 53 L CB -0.599 41.282 42.059 -0.296 0.000 1.420 53 L HN 0.237 nan 8.230 nan 0.000 0.517 54 N N 0.286 118.985 118.700 -0.002 0.000 2.272 54 N HA -0.149 4.591 4.740 0.000 0.000 0.185 54 N C 1.321 176.805 175.510 -0.042 0.000 1.014 54 N CA 1.690 54.748 53.050 0.013 0.000 0.870 54 N CB 0.191 38.756 38.487 0.130 0.000 0.975 54 N HN 0.479 nan 8.380 nan 0.000 0.433 55 T N -1.986 112.557 114.554 -0.019 0.000 3.163 55 T HA 0.414 4.765 4.350 0.000 0.000 0.252 55 T C 0.779 175.527 174.700 0.080 0.000 1.056 55 T CA -0.131 61.950 62.100 -0.032 0.000 0.947 55 T CB 0.358 69.190 68.868 -0.060 0.000 1.016 55 T HN 0.291 nan 8.240 nan 0.000 0.554 56 G N 1.365 110.176 108.800 0.019 0.000 2.787 56 G HA2 -0.174 3.786 3.960 0.000 0.000 0.685 56 G HA3 -0.174 3.786 3.960 0.000 0.000 0.685 56 G C -0.746 174.176 174.900 0.036 0.000 1.437 56 G CA -0.959 44.157 45.100 0.027 0.000 0.872 56 G HN 0.591 nan 8.290 nan 0.000 0.566 57 H N 0.752 119.857 119.070 0.059 0.000 3.004 57 H HA 0.179 4.735 4.556 0.000 0.000 0.316 57 H C 1.588 176.969 175.328 0.090 0.000 1.014 57 H CA 1.052 57.137 56.048 0.061 0.000 1.454 57 H CB 0.245 30.041 29.762 0.057 0.000 1.472 57 H HN 0.717 nan 8.280 nan 0.000 0.571 58 L N 3.186 124.543 121.223 0.223 0.000 3.895 58 L HA -0.260 4.080 4.340 0.000 0.000 0.511 58 L C 0.750 177.733 176.870 0.188 0.000 1.222 58 L CA 0.345 55.314 54.840 0.214 0.000 0.739 58 L CB -1.474 40.690 42.059 0.176 0.000 1.425 58 L HN 0.691 nan 8.230 nan 0.000 0.817 59 H N 4.068 123.209 119.070 0.119 0.000 3.004 59 H HA 0.040 4.597 4.556 0.000 0.000 0.316 59 H C -1.171 174.201 175.328 0.072 0.000 1.014 59 H CA -0.846 55.248 56.048 0.076 0.000 1.454 59 H CB 1.311 31.102 29.762 0.050 0.000 1.472 59 H HN 0.177 nan 8.280 nan 0.000 0.571 60 P HA -0.227 nan 4.420 nan 0.000 0.216 60 P C 1.197 178.595 177.300 0.162 0.000 1.154 60 P CA 1.326 64.460 63.100 0.056 0.000 0.865 60 P CB 0.482 32.157 31.700 -0.042 0.000 0.789 61 K N -0.213 120.389 120.400 0.338 0.000 2.026 61 K HA -0.041 4.280 4.320 0.000 0.000 0.208 61 K C 2.301 178.973 176.600 0.120 0.000 1.048 61 K CA 0.794 57.205 56.287 0.206 0.000 0.929 61 K CB -1.422 31.184 32.500 0.176 0.000 0.713 61 K HN 0.102 nan 8.250 nan 0.000 0.439 62 V N 1.392 121.394 119.914 0.146 0.000 2.295 62 V HA -0.207 3.913 4.120 0.000 0.000 0.246 62 V C 2.548 178.657 176.094 0.024 0.000 1.049 62 V CA 1.431 63.763 62.300 0.054 0.000 1.024 62 V CB -0.455 31.433 31.823 0.109 0.000 0.648 62 V HN -0.028 nan 8.190 nan 0.000 0.447 63 V N 0.308 120.287 119.914 0.107 0.000 2.343 63 V HA -0.274 3.846 4.120 0.000 0.000 0.247 63 V C 2.703 178.819 176.094 0.037 0.000 1.051 63 V CA 2.059 64.416 62.300 0.094 0.000 1.036 63 V CB -1.169 30.730 31.823 0.128 0.000 0.654 63 V HN 0.570 nan 8.190 nan 0.000 0.451 64 A N -0.093 122.752 122.820 0.041 0.000 1.933 64 A HA -0.110 4.210 4.320 0.000 0.000 0.218 64 A C 2.420 180.001 177.584 -0.004 0.000 1.175 64 A CA 2.098 54.148 52.037 0.022 0.000 0.628 64 A CB -0.726 18.292 19.000 0.031 0.000 0.814 64 A HN 0.572 nan 8.150 nan 0.000 0.444 65 A N -0.586 122.221 122.820 -0.021 0.000 1.873 65 A HA 0.016 4.336 4.320 0.000 0.000 0.215 65 A C 2.232 179.768 177.584 -0.081 0.000 1.186 65 A CA 1.711 53.720 52.037 -0.047 0.000 0.616 65 A CB -0.987 17.977 19.000 -0.059 0.000 0.823 65 A HN 0.374 nan 8.150 nan 0.000 0.442 66 V N 0.506 120.338 119.914 -0.136 0.000 2.287 66 V HA -0.311 3.809 4.120 0.000 0.000 0.248 66 V C 2.457 178.507 176.094 -0.075 0.000 1.053 66 V CA 2.407 64.598 62.300 -0.182 0.000 1.027 66 V CB -0.931 30.714 31.823 -0.297 0.000 0.646 66 V HN 0.651 nan 8.190 nan 0.000 0.447 67 E N 0.283 120.465 120.200 -0.031 0.000 2.085 67 E HA -0.233 4.117 4.350 0.000 0.000 0.194 67 E C 2.321 178.916 176.600 -0.008 0.000 0.994 67 E CA 1.390 57.788 56.400 -0.004 0.000 0.801 67 E CB -0.358 29.349 29.700 0.012 0.000 0.743 67 E HN 0.620 nan 8.360 nan 0.000 0.453 68 A N 1.323 124.135 122.820 -0.013 0.000 1.902 68 A HA -0.251 4.069 4.320 0.000 0.000 0.217 68 A C 2.167 179.743 177.584 -0.013 0.000 1.181 68 A CA 1.708 53.740 52.037 -0.009 0.000 0.623 68 A CB -0.432 18.564 19.000 -0.007 0.000 0.818 68 A HN 0.124 nan 8.150 nan 0.000 0.443 69 Q N -0.692 119.092 119.800 -0.026 0.000 2.167 69 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 69 Q C 1.700 177.685 176.000 -0.025 0.000 0.970 69 Q CA 1.332 57.118 55.803 -0.029 0.000 0.855 69 Q CB -0.499 28.209 28.738 -0.049 0.000 0.911 69 Q HN 0.495 nan 8.270 nan 0.000 0.438 70 L N 0.166 121.377 121.223 -0.020 0.000 2.362 70 L HA -0.054 4.286 4.340 0.000 0.000 0.219 70 L C 1.172 178.042 176.870 0.000 0.000 1.134 70 L CA 1.668 56.504 54.840 -0.007 0.000 0.807 70 L CB -0.108 41.953 42.059 0.004 0.000 0.927 70 L HN 0.093 nan 8.230 nan 0.000 0.447 71 K N -1.248 119.151 120.400 -0.001 0.000 2.400 71 K HA 0.021 4.341 4.320 0.000 0.000 0.194 71 K C 1.620 178.222 176.600 0.002 0.000 1.033 71 K CA 0.409 56.698 56.287 0.003 0.000 1.021 71 K CB 0.291 32.794 32.500 0.004 0.000 0.808 71 K HN 0.336 nan 8.250 nan 0.000 0.505 72 K N 0.241 120.639 120.400 -0.003 0.000 2.161 72 K HA 0.140 4.461 4.320 0.000 0.000 0.205 72 K C 0.039 176.633 176.600 -0.009 0.000 1.035 72 K CA 0.505 56.789 56.287 -0.004 0.000 0.970 72 K CB 0.253 32.751 32.500 -0.005 0.000 0.866 72 K HN -0.039 nan 8.250 nan 0.000 0.461 73 L N -3.325 117.884 121.223 -0.023 0.000 2.845 73 L HA 0.247 4.587 4.340 0.000 0.000 0.256 73 L C -0.037 176.805 176.870 -0.047 0.000 0.968 73 L CA -0.613 54.209 54.840 -0.030 0.000 0.944 73 L CB 1.451 43.482 42.059 -0.046 0.000 1.494 73 L HN 0.013 nan 8.230 nan 0.000 0.419 74 S N -1.157 114.535 115.700 -0.012 0.000 2.524 74 S HA 0.421 4.891 4.470 0.000 0.000 0.222 74 S C 0.169 174.805 174.600 0.059 0.000 1.040 74 S CA 0.851 59.055 58.200 0.006 0.000 0.915 74 S CB -0.369 62.854 63.200 0.038 0.000 0.831 74 S HN 1.238 nan 8.310 nan 0.000 0.492 75 H N -0.184 118.855 119.070 -0.052 0.000 3.123 75 H HA 0.482 5.038 4.556 0.000 0.000 0.346 75 H C 0.060 175.404 175.328 0.026 0.000 1.138 75 H CA 0.325 56.373 56.048 0.000 0.000 1.273 75 H CB 1.564 31.389 29.762 0.105 0.000 1.926 75 H HN 0.069 nan 8.280 nan 0.000 0.524 76 T N 0.455 114.657 114.554 -0.586 0.000 3.029 76 T HA 0.118 4.469 4.350 0.000 0.000 0.256 76 T C 0.308 174.767 174.700 -0.402 0.000 0.914 76 T CA 0.429 62.345 62.100 -0.307 0.000 0.880 76 T CB -0.512 68.333 68.868 -0.038 0.000 1.246 76 T HN 1.198 nan 8.240 nan 0.000 0.523 77 C N 1.802 120.787 119.300 -0.525 0.000 3.055 77 C HA -0.159 4.301 4.460 0.000 0.000 0.306 77 C C 1.056 176.108 174.990 0.103 0.000 0.855 77 C CA -0.567 58.402 59.018 -0.083 0.000 2.714 77 C CB -2.855 24.895 27.740 0.018 0.000 1.521 77 C HN 0.641 nan 8.230 nan 0.000 0.454 78 F N 3.428 123.419 119.950 0.068 0.000 2.063 78 F HA -0.296 4.231 4.527 0.000 0.000 0.297 78 F C 2.299 177.942 175.800 -0.261 0.000 1.099 78 F CA 2.785 60.608 58.000 -0.295 0.000 1.220 78 F CB -0.072 38.516 39.000 -0.687 0.000 0.972 78 F HN 0.864 nan 8.300 nan 0.000 0.487 79 Q N -0.765 119.034 119.800 -0.002 0.000 2.508 79 Q HA -0.109 4.231 4.340 0.000 0.000 0.214 79 Q C 1.696 177.615 176.000 -0.135 0.000 0.979 79 Q CA 1.586 57.349 55.803 -0.067 0.000 0.911 79 Q CB -0.549 28.215 28.738 0.043 0.000 0.969 79 Q HN 0.458 nan 8.270 nan 0.000 0.504 80 V N -0.051 119.782 119.914 -0.135 0.000 2.599 80 V HA 0.113 4.234 4.120 0.000 0.000 0.237 80 V C 0.359 176.356 176.094 -0.162 0.000 1.081 80 V CA 0.494 62.729 62.300 -0.108 0.000 1.107 80 V CB 0.438 32.232 31.823 -0.047 0.000 0.808 80 V HN 0.235 nan 8.190 nan 0.000 0.486 81 L N 0.396 121.507 121.223 -0.187 0.000 2.446 81 L HA 0.760 5.100 4.340 0.000 0.000 0.268 81 L C 0.045 176.736 176.870 -0.299 0.000 0.975 81 L CA -0.153 54.575 54.840 -0.187 0.000 0.848 81 L CB 1.038 43.056 42.059 -0.070 0.000 1.225 81 L HN 0.177 nan 8.230 nan 0.000 0.410 82 A N 3.554 126.029 122.820 -0.575 0.000 2.292 82 A HA 0.691 5.011 4.320 0.000 0.000 0.265 82 A C -1.170 176.232 177.584 -0.304 0.000 1.133 82 A CA 0.231 51.655 52.037 -1.023 0.000 0.807 82 A CB 0.310 18.524 19.000 -1.311 0.000 1.102 82 A HN 0.741 nan 8.150 nan 0.000 0.502 83 Y N -4.370 115.927 120.300 -0.005 0.000 2.558 83 Y HA 0.507 5.057 4.550 0.000 0.000 0.333 83 Y C 0.322 176.361 175.900 0.232 0.000 1.125 83 Y CA -0.799 57.372 58.100 0.117 0.000 1.039 83 Y CB 0.679 39.214 38.460 0.126 0.000 1.331 83 Y HN 0.707 nan 8.280 nan 0.000 0.456 84 E N 1.187 121.563 120.200 0.294 0.000 2.085 84 E HA -0.129 4.222 4.350 0.000 0.000 0.194 84 E C -1.036 175.718 176.600 0.257 0.000 0.994 84 E CA 2.047 58.583 56.400 0.226 0.000 0.801 84 E CB -0.891 28.899 29.700 0.150 0.000 0.743 84 E HN 0.636 nan 8.360 nan 0.000 0.453 85 P HA -0.212 nan 4.420 nan 0.000 0.216 85 P C 0.991 178.452 177.300 0.268 0.000 1.153 85 P CA 1.241 64.495 63.100 0.256 0.000 0.858 85 P CB -0.142 31.712 31.700 0.256 0.000 0.789 86 Y N 0.013 120.432 120.300 0.199 0.000 2.114 86 Y HA -0.214 4.337 4.550 0.000 0.000 0.284 86 Y C 2.169 177.999 175.900 -0.116 0.000 1.143 86 Y CA 0.826 58.898 58.100 -0.045 0.000 1.135 86 Y CB -0.727 37.487 38.460 -0.409 0.000 0.980 86 Y HN -0.196 nan 8.280 nan 0.000 0.499 87 L N 1.051 122.465 121.223 0.318 0.000 2.046 87 L HA -0.207 4.133 4.340 0.000 0.000 0.208 87 L C 2.250 179.198 176.870 0.130 0.000 1.077 87 L CA 2.425 57.398 54.840 0.222 0.000 0.747 87 L CB -1.035 41.145 42.059 0.202 0.000 0.896 87 L HN 0.424 nan 8.230 nan 0.000 0.432 88 E N -0.867 119.402 120.200 0.115 0.000 2.106 88 E HA -0.244 4.106 4.350 0.000 0.000 0.192 88 E C 2.174 178.792 176.600 0.029 0.000 0.984 88 E CA 1.256 57.696 56.400 0.066 0.000 0.806 88 E CB -0.187 29.552 29.700 0.065 0.000 0.750 88 E HN 0.479 nan 8.360 nan 0.000 0.458 89 L N 0.588 121.821 121.223 0.017 0.000 2.093 89 L HA -0.131 4.210 4.340 0.000 0.000 0.208 89 L C 2.177 179.021 176.870 -0.044 0.000 1.085 89 L CA 1.487 56.308 54.840 -0.032 0.000 0.755 89 L CB -0.601 41.428 42.059 -0.051 0.000 0.904 89 L HN 0.272 nan 8.230 nan 0.000 0.435 90 C N -0.217 119.068 119.300 -0.025 0.000 2.425 90 C HA -0.119 4.341 4.460 0.000 0.000 0.277 90 C C 2.554 177.547 174.990 0.005 0.000 1.280 90 C CA 0.849 59.865 59.018 -0.002 0.000 1.744 90 C CB -0.884 26.873 27.740 0.028 0.000 1.989 90 C HN 0.582 nan 8.230 nan 0.000 0.491 91 E N 0.626 120.834 120.200 0.014 0.000 2.077 91 E HA -0.151 4.199 4.350 0.000 0.000 0.193 91 E C 1.940 178.531 176.600 -0.015 0.000 0.989 91 E CA 1.130 57.535 56.400 0.009 0.000 0.800 91 E CB -0.138 29.574 29.700 0.020 0.000 0.746 91 E HN 0.649 nan 8.360 nan 0.000 0.452 92 I N 0.600 121.152 120.570 -0.029 0.000 2.252 92 I HA -0.241 3.929 4.170 0.000 0.000 0.245 92 I C 2.231 178.302 176.117 -0.076 0.000 1.102 92 I CA 0.679 61.949 61.300 -0.050 0.000 1.385 92 I CB -0.088 37.878 38.000 -0.056 0.000 1.064 92 I HN 0.168 nan 8.210 nan 0.000 0.414 93 M N 0.086 119.625 119.600 -0.102 0.000 2.296 93 M HA -0.123 4.358 4.480 0.000 0.000 0.265 93 M C 1.820 178.062 176.300 -0.096 0.000 1.064 93 M CA 1.331 56.544 55.300 -0.145 0.000 1.109 93 M CB -1.522 30.940 32.600 -0.230 0.000 1.396 93 M HN 0.240 nan 8.290 nan 0.000 0.430 94 N N 0.358 119.027 118.700 -0.053 0.000 2.223 94 N HA -0.144 4.597 4.740 0.000 0.000 0.185 94 N C 1.723 177.191 175.510 -0.070 0.000 1.016 94 N CA 1.026 54.051 53.050 -0.041 0.000 0.863 94 N CB -0.072 38.410 38.487 -0.009 0.000 0.983 94 N HN 0.414 nan 8.380 nan 0.000 0.429 95 Q N 0.611 120.371 119.800 -0.067 0.000 2.134 95 Q HA 0.100 4.440 4.340 0.000 0.000 0.195 95 Q C 1.806 177.757 176.000 -0.082 0.000 0.958 95 Q CA 0.751 56.511 55.803 -0.071 0.000 0.840 95 Q CB -0.088 28.619 28.738 -0.051 0.000 0.918 95 Q HN 0.246 nan 8.270 nan 0.000 0.467 96 K N 0.573 120.930 120.400 -0.070 0.000 2.097 96 K HA 0.019 4.339 4.320 0.000 0.000 0.205 96 K C 0.786 177.369 176.600 -0.028 0.000 1.050 96 K CA 0.241 56.508 56.287 -0.033 0.000 0.938 96 K CB -0.363 32.132 32.500 -0.009 0.000 0.718 96 K HN 0.049 nan 8.250 nan 0.000 0.442 97 V N 5.280 125.099 119.914 -0.160 0.000 2.585 97 V HA 0.018 4.138 4.120 0.000 0.000 0.296 97 V C -2.016 173.920 176.094 -0.264 0.000 1.035 97 V CA -1.354 60.724 62.300 -0.370 0.000 1.084 97 V CB 0.555 32.114 31.823 -0.441 0.000 0.953 97 V HN 0.160 nan 8.190 nan 0.000 0.483 98 P HA 0.245 nan 4.420 nan 0.000 0.265 98 P C 0.124 177.242 177.300 -0.302 0.000 1.187 98 P CA 0.487 63.472 63.100 -0.191 0.000 0.766 98 P CB 0.725 32.363 31.700 -0.104 0.000 0.820 99 G N 1.851 110.402 108.800 -0.415 0.000 2.588 99 G HA2 -0.055 3.905 3.960 0.000 0.000 0.239 99 G HA3 -0.055 3.905 3.960 0.000 0.000 0.239 99 G C -0.878 173.405 174.900 -1.029 0.000 1.275 99 G CA -0.701 43.855 45.100 -0.906 0.000 1.181 99 G HN 0.554 nan 8.290 nan 0.000 0.595 100 D N 1.907 121.930 120.400 -0.629 0.000 2.600 100 D HA 0.486 5.126 4.640 0.000 0.000 0.226 100 D C 0.095 176.298 176.300 -0.161 0.000 1.119 100 D CA 0.404 54.223 54.000 -0.301 0.000 1.051 100 D CB -0.779 39.966 40.800 -0.091 0.000 1.106 100 D HN 0.654 nan 8.370 nan 0.000 0.491 101 F N -1.262 118.678 119.950 -0.018 0.000 2.793 101 F HA 0.463 4.991 4.527 0.000 0.000 0.316 101 F C -1.060 174.730 175.800 -0.016 0.000 1.147 101 F CA -1.913 56.078 58.000 -0.016 0.000 0.930 101 F CB -0.117 38.874 39.000 -0.016 0.000 1.277 101 F HN -0.024 nan 8.300 nan 0.000 0.443 102 A N 2.141 125.139 122.820 0.297 0.000 2.567 102 A HA 0.495 4.815 4.320 0.000 0.000 0.240 102 A C -0.200 177.530 177.584 0.242 0.000 1.053 102 A CA 0.113 52.261 52.037 0.185 0.000 0.755 102 A CB -0.151 18.918 19.000 0.115 0.000 0.978 102 A HN 0.687 nan 8.150 nan 0.000 0.507 103 K N 1.618 122.098 120.400 0.133 0.000 2.433 103 K HA 0.643 4.963 4.320 0.000 0.000 0.252 103 K C -0.933 175.710 176.600 0.071 0.000 1.015 103 K CA -0.855 55.506 56.287 0.122 0.000 0.860 103 K CB 2.412 34.957 32.500 0.075 0.000 1.359 103 K HN 0.698 nan 8.250 nan 0.000 0.452 104 K N 0.509 120.948 120.400 0.066 0.000 2.482 104 K HA 0.480 4.800 4.320 0.000 0.000 0.257 104 K C -1.251 175.382 176.600 0.054 0.000 0.969 104 K CA -0.743 55.576 56.287 0.054 0.000 0.842 104 K CB 2.510 35.039 32.500 0.049 0.000 1.359 104 K HN 0.466 nan 8.250 nan 0.000 0.441 105 T N 1.580 116.168 114.554 0.057 0.000 2.893 105 T HA 0.429 4.779 4.350 0.000 0.000 0.293 105 T C -1.554 173.172 174.700 0.043 0.000 1.027 105 T CA -0.660 61.478 62.100 0.064 0.000 0.988 105 T CB 1.251 70.173 68.868 0.090 0.000 1.043 105 T HN 0.333 nan 8.240 nan 0.000 0.461 106 L N 3.730 124.957 121.223 0.007 0.000 2.341 106 L HA 0.701 5.041 4.340 0.000 0.000 0.278 106 L C -1.548 175.247 176.870 -0.126 0.000 1.005 106 L CA -0.612 54.219 54.840 -0.014 0.000 0.818 106 L CB 0.975 43.025 42.059 -0.015 0.000 1.259 106 L HN 0.592 nan 8.230 nan 0.000 0.418 107 L N 6.101 127.198 121.223 -0.210 0.000 2.307 107 L HA 0.699 5.039 4.340 0.000 0.000 0.284 107 L C 0.042 176.833 176.870 -0.132 0.000 1.023 107 L CA -0.752 53.883 54.840 -0.343 0.000 0.810 107 L CB 1.643 43.168 42.059 -0.889 0.000 1.231 107 L HN 0.660 nan 8.230 nan 0.000 0.423 108 V N -0.115 119.731 119.914 -0.113 0.000 4.114 108 V HA 0.582 4.702 4.120 0.000 0.000 0.293 108 V C 0.394 176.500 176.094 0.021 0.000 1.371 108 V CA -0.201 62.091 62.300 -0.013 0.000 0.929 108 V CB 1.444 33.247 31.823 -0.033 0.000 1.281 108 V HN 0.704 nan 8.190 nan 0.000 0.468 109 T N 0.334 114.921 114.554 0.055 0.000 2.989 109 T HA 0.266 4.616 4.350 0.000 0.000 0.250 109 T C 0.614 175.348 174.700 0.056 0.000 0.981 109 T CA 0.893 63.044 62.100 0.085 0.000 0.980 109 T CB 0.162 69.126 68.868 0.159 0.000 1.133 109 T HN 1.086 nan 8.240 nan 0.000 0.489 110 T N -0.976 113.602 114.554 0.040 0.000 2.908 110 T HA 0.622 4.972 4.350 0.000 0.000 0.290 110 T C 1.540 176.247 174.700 0.011 0.000 1.034 110 T CA -0.095 62.026 62.100 0.035 0.000 1.010 110 T CB 1.729 70.628 68.868 0.051 0.000 1.068 110 T HN 0.024 nan 8.240 nan 0.000 0.481 111 G N 1.035 109.850 108.800 0.024 0.000 2.475 111 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 111 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 111 G C 1.509 176.421 174.900 0.020 0.000 1.125 111 G CA 1.030 46.144 45.100 0.023 0.000 0.755 111 G HN 0.722 nan 8.290 nan 0.000 0.565 112 S N 0.507 116.223 115.700 0.026 0.000 2.368 112 S HA -0.064 4.406 4.470 0.000 0.000 0.224 112 S C 2.148 176.756 174.600 0.013 0.000 1.029 112 S CA 1.288 59.498 58.200 0.017 0.000 0.988 112 S CB -0.206 63.006 63.200 0.020 0.000 0.838 112 S HN 0.604 nan 8.310 nan 0.000 0.462 113 E N 1.471 121.677 120.200 0.010 0.000 2.150 113 E HA -0.071 4.280 4.350 0.000 0.000 0.193 113 E C 2.343 178.925 176.600 -0.029 0.000 0.985 113 E CA 0.867 57.267 56.400 0.001 0.000 0.814 113 E CB -0.258 29.449 29.700 0.011 0.000 0.752 113 E HN 0.499 nan 8.360 nan 0.000 0.466 114 A N 1.323 124.110 122.820 -0.053 0.000 1.845 114 A HA -0.166 4.154 4.320 0.000 0.000 0.215 114 A C 2.573 180.117 177.584 -0.065 0.000 1.195 114 A CA 1.445 53.421 52.037 -0.102 0.000 0.616 114 A CB -0.894 18.013 19.000 -0.155 0.000 0.832 114 A HN 0.118 nan 8.150 nan 0.000 0.443 115 V N 0.484 120.379 119.914 -0.031 0.000 2.392 115 V HA -0.263 3.858 4.120 0.000 0.000 0.249 115 V C 2.540 178.626 176.094 -0.013 0.000 1.059 115 V CA 2.190 64.478 62.300 -0.020 0.000 1.051 115 V CB -0.865 30.955 31.823 -0.004 0.000 0.658 115 V HN 0.540 nan 8.190 nan 0.000 0.455 116 E N 0.283 120.480 120.200 -0.004 0.000 2.058 116 E HA -0.210 4.141 4.350 0.000 0.000 0.194 116 E C 2.121 178.683 176.600 -0.063 0.000 0.997 116 E CA 1.334 57.721 56.400 -0.023 0.000 0.801 116 E CB -0.378 29.316 29.700 -0.010 0.000 0.746 116 E HN 0.655 nan 8.360 nan 0.000 0.450 117 N N 0.487 119.156 118.700 -0.052 0.000 2.216 117 N HA -0.081 4.660 4.740 0.000 0.000 0.183 117 N C 1.874 177.352 175.510 -0.053 0.000 1.017 117 N CA 0.970 53.988 53.050 -0.054 0.000 0.861 117 N CB -0.054 38.404 38.487 -0.048 0.000 0.986 117 N HN 0.072 nan 8.380 nan 0.000 0.428 118 A N 1.107 123.896 122.820 -0.051 0.000 1.908 118 A HA -0.097 4.223 4.320 0.000 0.000 0.218 118 A C 2.528 180.091 177.584 -0.034 0.000 1.181 118 A CA 1.281 53.294 52.037 -0.039 0.000 0.627 118 A CB -0.739 18.239 19.000 -0.036 0.000 0.818 118 A HN 0.095 nan 8.150 nan 0.000 0.445 119 V N 0.008 119.897 119.914 -0.042 0.000 2.307 119 V HA -0.249 3.872 4.120 0.000 0.000 0.245 119 V C 2.450 178.497 176.094 -0.078 0.000 1.045 119 V CA 2.237 64.510 62.300 -0.046 0.000 1.024 119 V CB -0.657 31.129 31.823 -0.062 0.000 0.651 119 V HN 0.525 nan 8.190 nan 0.000 0.449 120 K N -0.170 120.168 120.400 -0.103 0.000 2.044 120 K HA -0.179 4.141 4.320 0.000 0.000 0.210 120 K C 2.058 178.624 176.600 -0.057 0.000 1.049 120 K CA 1.868 58.098 56.287 -0.095 0.000 0.927 120 K CB -0.385 32.063 32.500 -0.088 0.000 0.713 120 K HN 0.397 nan 8.250 nan 0.000 0.443 121 I N 0.816 121.360 120.570 -0.043 0.000 2.208 121 I HA -0.291 3.879 4.170 0.000 0.000 0.245 121 I C 2.501 178.604 176.117 -0.023 0.000 1.097 121 I CA 1.194 62.477 61.300 -0.028 0.000 1.363 121 I CB -0.399 37.588 38.000 -0.022 0.000 1.051 121 I HN 0.169 nan 8.210 nan 0.000 0.413 122 A N 0.775 123.583 122.820 -0.020 0.000 1.933 122 A HA -0.191 4.130 4.320 0.000 0.000 0.218 122 A C 2.384 179.962 177.584 -0.010 0.000 1.175 122 A CA 1.405 53.436 52.037 -0.009 0.000 0.628 122 A CB -0.522 18.480 19.000 0.004 0.000 0.814 122 A HN 0.326 nan 8.150 nan 0.000 0.444 123 R N -0.576 119.912 120.500 -0.019 0.000 2.075 123 R HA -0.044 4.296 4.340 0.000 0.000 0.232 123 R C 2.471 178.759 176.300 -0.020 0.000 1.126 123 R CA 1.184 57.272 56.100 -0.019 0.000 0.963 123 R CB -0.418 29.861 30.300 -0.035 0.000 0.858 123 R HN 0.505 nan 8.270 nan 0.000 0.435 124 A N 1.183 123.988 122.820 -0.024 0.000 1.898 124 A HA -0.051 4.269 4.320 0.000 0.000 0.216 124 A C 2.351 179.924 177.584 -0.018 0.000 1.181 124 A CA 1.506 53.530 52.037 -0.021 0.000 0.620 124 A CB -0.556 18.431 19.000 -0.022 0.000 0.819 124 A HN 0.380 nan 8.150 nan 0.000 0.442 125 A N -0.313 122.496 122.820 -0.018 0.000 1.877 125 A HA -0.101 4.220 4.320 0.000 0.000 0.216 125 A C 2.385 179.957 177.584 -0.019 0.000 1.186 125 A CA 2.521 54.546 52.037 -0.020 0.000 0.620 125 A CB -1.160 17.827 19.000 -0.021 0.000 0.822 125 A HN 0.789 nan 8.150 nan 0.000 0.443 126 T N -4.985 109.560 114.554 -0.015 0.000 3.065 126 T HA 0.146 4.496 4.350 0.000 0.000 0.252 126 T C 0.530 175.222 174.700 -0.014 0.000 1.099 126 T CA 0.609 62.701 62.100 -0.013 0.000 1.063 126 T CB -0.013 68.852 68.868 -0.006 0.000 0.948 126 T HN 0.334 nan 8.240 nan 0.000 0.506 127 K N 1.142 121.534 120.400 -0.014 0.000 3.125 127 K HA -0.124 4.196 4.320 0.000 0.000 0.268 127 K C -0.474 176.119 176.600 -0.012 0.000 1.078 127 K CA 0.553 56.832 56.287 -0.014 0.000 0.775 127 K CB -1.586 30.905 32.500 -0.015 0.000 1.253 127 K HN 0.640 nan 8.250 nan 0.000 0.486 128 R N -1.235 119.261 120.500 -0.007 0.000 2.808 128 R HA 0.414 4.755 4.340 0.000 0.000 0.272 128 R C 0.679 176.985 176.300 0.010 0.000 0.995 128 R CA -0.698 55.401 56.100 -0.002 0.000 0.917 128 R CB 1.427 31.728 30.300 0.002 0.000 1.217 128 R HN -0.061 nan 8.270 nan 0.000 0.471 129 S N -0.393 115.318 115.700 0.018 0.000 2.506 129 S HA 0.140 4.610 4.470 0.000 0.000 0.219 129 S C 0.689 175.350 174.600 0.102 0.000 1.031 129 S CA -0.016 58.210 58.200 0.044 0.000 0.911 129 S CB 0.903 64.128 63.200 0.041 0.000 0.812 129 S HN 0.724 nan 8.310 nan 0.000 0.497 130 G N 1.731 110.598 108.800 0.113 0.000 2.477 130 G HA2 0.539 4.499 3.960 0.000 0.000 0.304 130 G HA3 0.539 4.499 3.960 0.000 0.000 0.304 130 G C -0.360 174.670 174.900 0.216 0.000 1.175 130 G CA -0.260 44.972 45.100 0.220 0.000 0.907 130 G HN 0.291 nan 8.290 nan 0.000 0.509 131 T N -2.236 112.472 114.554 0.258 0.000 2.883 131 T HA 0.690 5.040 4.350 0.000 0.000 0.301 131 T C -0.714 174.092 174.700 0.177 0.000 1.158 131 T CA -0.733 61.483 62.100 0.194 0.000 1.007 131 T CB 1.701 70.684 68.868 0.191 0.000 1.186 131 T HN 0.382 nan 8.240 nan 0.000 0.499 132 I N 1.179 121.809 120.570 0.100 0.000 2.509 132 I HA 0.732 4.902 4.170 0.000 0.000 0.293 132 I C 0.038 176.129 176.117 -0.044 0.000 1.020 132 I CA -0.997 60.307 61.300 0.007 0.000 1.088 132 I CB 1.856 39.812 38.000 -0.073 0.000 1.267 132 I HN 1.083 nan 8.210 nan 0.000 0.430 133 A N 5.221 127.977 122.820 -0.107 0.000 2.486 133 A HA 0.894 5.214 4.320 0.000 0.000 0.289 133 A C -1.449 176.040 177.584 -0.158 0.000 1.176 133 A CA -0.416 51.636 52.037 0.026 0.000 0.757 133 A CB 1.168 20.234 19.000 0.111 0.000 1.337 133 A HN 0.457 nan 8.150 nan 0.000 0.423 134 F N 0.577 120.642 119.950 0.192 0.000 2.483 134 F HA 0.520 5.047 4.527 0.000 0.000 0.329 134 F C 1.343 177.207 175.800 0.107 0.000 1.064 134 F CA -0.221 57.889 58.000 0.183 0.000 0.986 134 F CB 1.666 40.875 39.000 0.348 0.000 1.218 134 F HN 0.602 nan 8.300 nan 0.000 0.484 135 S N 0.178 116.025 115.700 0.244 0.000 2.563 135 S HA 0.362 4.832 4.470 0.000 0.000 0.284 135 S C 1.129 175.784 174.600 0.093 0.000 1.331 135 S CA -0.080 58.195 58.200 0.124 0.000 1.047 135 S CB 0.473 63.736 63.200 0.105 0.000 0.859 135 S HN 1.610 nan 8.310 nan 0.000 0.514 136 G N 1.019 109.829 108.800 0.016 0.000 2.196 136 G HA2 -0.109 3.851 3.960 0.000 0.000 0.268 136 G HA3 -0.109 3.851 3.960 0.000 0.000 0.268 136 G C 0.407 175.279 174.900 -0.047 0.000 0.975 136 G CA 0.320 45.400 45.100 -0.034 0.000 0.648 136 G HN 1.653 nan 8.290 nan 0.000 0.538 137 A N -0.771 122.034 122.820 -0.024 0.000 2.346 137 A HA 0.664 4.984 4.320 0.000 0.000 0.252 137 A C -0.340 177.126 177.584 -0.197 0.000 1.089 137 A CA 0.385 52.344 52.037 -0.130 0.000 0.797 137 A CB 0.668 19.659 19.000 -0.014 0.000 1.047 137 A HN 1.503 nan 8.150 nan 0.000 0.494 138 Y N 0.180 120.147 120.300 -0.554 0.000 2.361 138 Y HA 0.497 5.048 4.550 0.000 0.000 0.328 138 Y C -0.040 175.473 175.900 -0.645 0.000 1.044 138 Y CA -0.532 57.279 58.100 -0.481 0.000 1.085 138 Y CB 1.490 39.750 38.460 -0.333 0.000 1.194 138 Y HN 0.767 nan 8.280 nan 0.000 0.438 139 H N 3.576 122.220 119.070 -0.709 0.000 3.230 139 H HA 0.487 5.043 4.556 0.000 0.000 0.259 139 H C 0.447 175.504 175.328 -0.452 0.000 1.195 139 H CA 0.345 56.158 56.048 -0.391 0.000 1.112 139 H CB 1.253 30.901 29.762 -0.191 0.000 1.638 139 H HN 0.862 nan 8.280 nan 0.000 0.624 140 G N 0.744 109.059 108.800 -0.809 0.000 2.347 140 G HA2 -0.044 3.917 3.960 0.000 0.000 0.477 140 G HA3 -0.044 3.917 3.960 0.000 0.000 0.477 140 G C -0.591 174.092 174.900 -0.363 0.000 1.349 140 G CA -1.053 43.813 45.100 -0.391 0.000 1.000 140 G HN 0.141 nan 8.290 nan 0.000 0.605 141 R N 0.053 120.472 120.500 -0.134 0.000 2.652 141 R HA 0.329 4.669 4.340 0.000 0.000 0.372 141 R C 0.965 177.240 176.300 -0.042 0.000 1.104 141 R CA 0.400 56.453 56.100 -0.078 0.000 1.072 141 R CB 0.655 30.959 30.300 0.006 0.000 1.367 141 R HN 0.781 nan 8.270 nan 0.000 0.577 142 T N -3.592 110.951 114.554 -0.020 0.000 2.902 142 T HA 0.162 4.512 4.350 0.000 0.000 0.280 142 T C 1.020 175.747 174.700 0.046 0.000 0.992 142 T CA -0.590 61.537 62.100 0.045 0.000 1.015 142 T CB 1.356 70.276 68.868 0.087 0.000 1.044 142 T HN 0.118 nan 8.240 nan 0.000 0.520 143 H N -0.449 118.643 119.070 0.036 0.000 2.265 143 H HA -0.103 4.453 4.556 0.000 0.000 0.293 143 H C 1.680 177.024 175.328 0.027 0.000 1.089 143 H CA 2.881 58.946 56.048 0.029 0.000 1.244 143 H CB -0.504 29.283 29.762 0.043 0.000 1.355 143 H HN 0.760 nan 8.280 nan 0.000 0.485 144 Y N 1.052 121.410 120.300 0.098 0.000 2.224 144 Y HA -0.231 4.319 4.550 0.001 0.000 0.289 144 Y C 2.652 178.543 175.900 -0.015 0.000 1.146 144 Y CA 1.782 59.897 58.100 0.025 0.000 1.182 144 Y CB -0.322 38.144 38.460 0.010 0.000 0.983 144 Y HN 0.362 nan 8.280 nan 0.000 0.524 145 T N -1.914 112.684 114.554 0.074 0.000 3.035 145 T HA -0.119 4.231 4.350 0.000 0.000 0.268 145 T C 1.866 176.478 174.700 -0.147 0.000 1.109 145 T CA 1.187 63.267 62.100 -0.034 0.000 1.119 145 T CB -0.594 68.258 68.868 -0.028 0.000 0.900 145 T HN 0.364 nan 8.240 nan 0.000 0.503 146 L N 0.458 121.599 121.223 -0.137 0.000 2.156 146 L HA 0.158 4.498 4.340 0.000 0.000 0.208 146 L C 3.195 179.979 176.870 -0.143 0.000 1.095 146 L CA 0.921 55.674 54.840 -0.144 0.000 0.770 146 L CB -0.599 41.395 42.059 -0.107 0.000 0.914 146 L HN 0.361 nan 8.230 nan 0.000 0.439 147 A N 0.208 122.906 122.820 -0.203 0.000 1.898 147 A HA -0.140 4.180 4.320 0.000 0.000 0.216 147 A C 2.208 179.647 177.584 -0.242 0.000 1.181 147 A CA 1.238 53.123 52.037 -0.253 0.000 0.620 147 A CB -0.596 18.162 19.000 -0.403 0.000 0.819 147 A HN 0.331 nan 8.150 nan 0.000 0.442 148 L N -0.164 120.897 121.223 -0.270 0.000 2.083 148 L HA -0.079 4.261 4.340 0.000 0.000 0.209 148 L C 0.883 177.790 176.870 0.061 0.000 1.083 148 L CA 0.653 55.432 54.840 -0.102 0.000 0.752 148 L CB -0.945 41.065 42.059 -0.082 0.000 0.899 148 L HN 0.195 nan 8.230 nan 0.000 0.433 149 T N 0.577 115.106 114.554 -0.042 0.000 2.908 149 T HA 0.114 4.464 4.350 0.000 0.000 0.301 149 T C 0.825 175.506 174.700 -0.031 0.000 1.019 149 T CA 0.220 62.247 62.100 -0.121 0.000 1.152 149 T CB 0.897 69.595 68.868 -0.284 0.000 0.966 149 T HN 0.382 nan 8.240 nan 0.000 0.540 150 G N 2.990 111.789 108.800 -0.002 0.000 3.717 150 G HA2 0.425 4.385 3.960 0.000 0.000 0.258 150 G HA3 0.425 4.385 3.960 0.000 0.000 0.258 150 G C -0.055 174.871 174.900 0.043 0.000 1.088 150 G CA -0.345 44.768 45.100 0.023 0.000 1.737 150 G HN 0.636 nan 8.290 nan 0.000 0.648 151 K N 0.548 121.000 120.400 0.087 0.000 2.582 151 K HA 0.279 4.599 4.320 0.000 0.000 0.259 151 K C -0.051 176.632 176.600 0.138 0.000 0.973 151 K CA -0.691 55.666 56.287 0.116 0.000 0.880 151 K CB 1.391 34.024 32.500 0.222 0.000 1.310 151 K HN -0.102 nan 8.250 nan 0.000 0.443 152 V N 2.315 122.260 119.914 0.052 0.000 2.283 152 V HA -0.014 4.106 4.120 0.000 0.000 0.239 152 V C 0.861 176.959 176.094 0.006 0.000 1.035 152 V CA 0.931 63.252 62.300 0.035 0.000 1.018 152 V CB -0.197 31.631 31.823 0.009 0.000 0.658 152 V HN 0.845 nan 8.190 nan 0.000 0.459 153 N N 1.781 120.459 118.700 -0.037 0.000 2.455 153 N HA 0.115 4.855 4.740 0.000 0.000 0.280 153 N C -1.990 173.388 175.510 -0.220 0.000 1.055 153 N CA -1.269 51.729 53.050 -0.087 0.000 0.961 153 N CB 2.348 40.807 38.487 -0.047 0.000 1.121 153 N HN 0.126 nan 8.380 nan 0.000 0.476 154 P HA 0.034 nan 4.420 nan 0.000 0.259 154 P C 0.797 178.040 177.300 -0.094 0.000 1.233 154 P CA 0.375 63.362 63.100 -0.188 0.000 0.827 154 P CB 0.100 31.694 31.700 -0.178 0.000 1.154 155 Y N 2.238 122.558 120.300 0.034 0.000 2.133 155 Y HA -0.242 4.308 4.550 0.000 0.000 0.279 155 Y C 1.751 177.645 175.900 -0.011 0.000 1.209 155 Y CA 1.420 59.541 58.100 0.036 0.000 1.152 155 Y CB -0.814 37.690 38.460 0.073 0.000 0.961 155 Y HN 0.153 nan 8.280 nan 0.000 0.512 156 S N -1.601 114.168 115.700 0.115 0.000 2.901 156 S HA 0.672 5.142 4.470 0.000 0.000 0.248 156 S C -0.297 174.304 174.600 0.001 0.000 1.021 156 S CA -0.474 57.742 58.200 0.027 0.000 1.090 156 S CB 0.098 63.297 63.200 -0.002 0.000 1.039 156 S HN 0.325 nan 8.310 nan 0.000 0.514 157 A N 0.480 123.298 122.820 -0.003 0.000 2.327 157 A HA 0.774 5.095 4.320 0.000 0.000 0.283 157 A C 1.469 179.046 177.584 -0.012 0.000 1.127 157 A CA 0.089 52.118 52.037 -0.012 0.000 0.810 157 A CB -0.287 18.699 19.000 -0.023 0.000 1.066 157 A HN 1.724 nan 8.150 nan 0.000 0.492 158 G N 1.009 109.804 108.800 -0.009 0.000 2.234 158 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 158 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 158 G C 0.862 175.761 174.900 -0.002 0.000 0.987 158 G CA 0.956 46.052 45.100 -0.006 0.000 0.625 158 G HN 0.674 nan 8.290 nan 0.000 0.532 159 M N 0.693 120.290 119.600 -0.006 0.000 2.595 159 M HA 0.401 4.882 4.480 0.000 0.000 0.248 159 M C 1.526 177.832 176.300 0.010 0.000 1.119 159 M CA 1.272 56.571 55.300 -0.002 0.000 1.079 159 M CB 0.138 32.721 32.600 -0.028 0.000 1.472 159 M HN 1.440 nan 8.290 nan 0.000 0.501 160 G N 0.995 109.798 108.800 0.005 0.000 2.610 160 G HA2 -0.159 3.801 3.960 0.000 0.000 0.304 160 G HA3 -0.159 3.801 3.960 0.000 0.000 0.304 160 G C -0.919 173.983 174.900 0.005 0.000 1.309 160 G CA -1.135 43.971 45.100 0.009 0.000 0.906 160 G HN 0.185 nan 8.290 nan 0.000 0.521 161 L N 0.941 122.167 121.223 0.004 0.000 2.331 161 L HA 0.408 4.748 4.340 0.000 0.000 0.278 161 L C 1.311 178.183 176.870 0.003 0.000 1.106 161 L CA -0.808 54.028 54.840 -0.008 0.000 0.824 161 L CB 0.908 42.955 42.059 -0.019 0.000 1.142 161 L HN 0.502 nan 8.230 nan 0.000 0.443 162 M N 3.033 122.625 119.600 -0.013 0.000 2.198 162 M HA 0.267 4.747 4.480 0.000 0.000 0.315 162 M C -1.889 174.394 176.300 -0.029 0.000 1.134 162 M CA -1.868 53.433 55.300 0.003 0.000 1.171 162 M CB -0.642 31.931 32.600 -0.045 0.000 1.413 162 M HN 0.242 nan 8.290 nan 0.000 0.467 163 P HA -0.027 nan 4.420 nan 0.000 0.261 163 P C 0.118 177.340 177.300 -0.130 0.000 1.158 163 P CA 0.445 63.527 63.100 -0.030 0.000 0.758 163 P CB 0.135 31.881 31.700 0.077 0.000 0.763 164 G N 1.412 110.099 108.800 -0.188 0.000 2.535 164 G HA2 0.167 4.127 3.960 0.000 0.000 0.282 164 G HA3 0.167 4.127 3.960 0.000 0.000 0.282 164 G C -0.346 174.410 174.900 -0.240 0.000 1.350 164 G CA -0.503 44.425 45.100 -0.286 0.000 1.039 164 G HN 0.808 nan 8.290 nan 0.000 0.509 165 H N -3.524 115.386 119.070 -0.267 0.000 2.903 165 H HA -0.154 4.402 4.556 0.000 0.000 0.285 165 H C -0.720 174.371 175.328 -0.395 0.000 1.231 165 H CA 0.008 55.883 56.048 -0.288 0.000 1.135 165 H CB -1.669 28.114 29.762 0.034 0.000 1.328 165 H HN 0.253 nan 8.280 nan 0.000 0.388 166 V N 1.558 121.141 119.914 -0.552 0.000 2.483 166 V HA 0.347 4.467 4.120 0.000 0.000 0.297 166 V C -0.262 175.451 176.094 -0.635 0.000 1.027 166 V CA -0.673 61.381 62.300 -0.410 0.000 0.855 166 V CB 1.019 32.618 31.823 -0.373 0.000 0.995 166 V HN 0.176 nan 8.190 nan 0.000 0.424 167 Y N 2.987 123.261 120.300 -0.043 0.000 2.420 167 Y HA 0.754 5.304 4.550 0.000 0.000 0.334 167 Y C 0.320 176.146 175.900 -0.124 0.000 1.094 167 Y CA -0.937 57.121 58.100 -0.070 0.000 1.126 167 Y CB 1.395 39.813 38.460 -0.070 0.000 1.217 167 Y HN 0.501 nan 8.280 nan 0.000 0.462 168 R N 1.647 122.151 120.500 0.006 0.000 2.265 168 R HA 0.779 5.119 4.340 0.000 0.000 0.319 168 R C -1.069 175.151 176.300 -0.134 0.000 1.006 168 R CA -0.308 55.746 56.100 -0.076 0.000 0.880 168 R CB 0.503 30.780 30.300 -0.038 0.000 1.077 168 R HN 0.826 nan 8.270 nan 0.000 0.454 169 A N 4.334 126.982 122.820 -0.286 0.000 2.346 169 A HA 0.643 4.963 4.320 0.000 0.000 0.313 169 A C -1.016 176.506 177.584 -0.104 0.000 1.140 169 A CA -0.856 50.994 52.037 -0.311 0.000 0.826 169 A CB 0.993 19.592 19.000 -0.668 0.000 1.332 169 A HN 0.642 nan 8.150 nan 0.000 0.457 170 L N 0.928 122.189 121.223 0.064 0.000 2.292 170 L HA 0.294 4.634 4.340 0.000 0.000 0.284 170 L C -0.616 176.498 176.870 0.406 0.000 1.065 170 L CA -0.436 54.519 54.840 0.191 0.000 0.806 170 L CB 0.728 42.850 42.059 0.105 0.000 1.175 170 L HN 0.763 nan 8.230 nan 0.000 0.431 171 Y N 5.783 126.249 120.300 0.276 0.000 2.359 171 Y HA 0.198 4.748 4.550 0.000 0.000 0.330 171 Y C -1.820 173.979 175.900 -0.169 0.000 1.143 171 Y CA -1.714 56.435 58.100 0.082 0.000 1.318 171 Y CB 0.819 39.289 38.460 0.016 0.000 1.234 171 Y HN 0.356 nan 8.280 nan 0.000 0.522 172 P HA 0.027 nan 4.420 nan 0.000 0.267 172 P C -0.868 176.260 177.300 -0.287 0.000 1.205 172 P CA 0.102 62.850 63.100 -0.588 0.000 0.765 172 P CB 0.719 31.777 31.700 -1.070 0.000 0.828 173 C N 6.027 125.223 119.300 -0.173 0.000 3.096 173 C HA 0.254 4.714 4.460 0.000 0.000 0.329 173 C C -1.689 173.248 174.990 -0.087 0.000 0.912 173 C CA -1.248 57.672 59.018 -0.163 0.000 1.168 173 C CB -0.295 27.274 27.740 -0.285 0.000 1.627 173 C HN 0.364 nan 8.230 nan 0.000 0.622 174 P HA -0.187 nan 4.420 nan 0.000 0.216 174 P C 1.751 179.049 177.300 -0.004 0.000 1.157 174 P CA 1.301 64.390 63.100 -0.018 0.000 0.880 174 P CB 0.109 31.805 31.700 -0.008 0.000 0.791 175 L N -0.884 120.341 121.223 0.004 0.000 2.034 175 L HA -0.214 4.126 4.340 0.000 0.000 0.217 175 L C 1.328 178.140 176.870 -0.097 0.000 1.077 175 L CA 2.135 56.966 54.840 -0.015 0.000 0.769 175 L CB -1.436 40.673 42.059 0.083 0.000 0.890 175 L HN 0.118 nan 8.230 nan 0.000 0.435 176 H N -0.683 118.351 119.070 -0.061 0.000 2.524 176 H HA 0.453 5.009 4.556 0.000 0.000 0.299 176 H C 1.296 176.616 175.328 -0.013 0.000 1.074 176 H CA 0.284 56.321 56.048 -0.018 0.000 1.115 176 H CB -0.204 29.564 29.762 0.010 0.000 1.522 176 H HN 0.429 nan 8.280 nan 0.000 0.543 177 G N 0.689 109.515 108.800 0.044 0.000 2.143 177 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 177 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 177 G C -0.119 174.798 174.900 0.028 0.000 0.991 177 G CA -0.040 45.077 45.100 0.029 0.000 0.689 177 G HN 0.259 nan 8.290 nan 0.000 0.522 178 I N 2.426 123.007 120.570 0.018 0.000 2.330 178 I HA 0.371 4.541 4.170 0.000 0.000 0.286 178 I C 1.134 177.235 176.117 -0.028 0.000 1.025 178 I CA -0.570 60.731 61.300 0.002 0.000 1.197 178 I CB 0.643 38.641 38.000 -0.004 0.000 1.358 178 I HN 0.366 nan 8.210 nan 0.000 0.467 179 S N 4.408 120.102 115.700 -0.010 0.000 2.624 179 S HA 0.252 4.723 4.470 0.000 0.000 0.263 179 S C 1.003 175.590 174.600 -0.022 0.000 1.287 179 S CA -0.369 57.824 58.200 -0.012 0.000 0.990 179 S CB 1.581 64.790 63.200 0.016 0.000 0.950 179 S HN 0.588 nan 8.310 nan 0.000 0.561 180 E N 0.388 120.584 120.200 -0.006 0.000 2.153 180 E HA -0.156 4.195 4.350 0.000 0.000 0.194 180 E C 1.094 177.795 176.600 0.167 0.000 0.988 180 E CA 1.429 57.863 56.400 0.057 0.000 0.811 180 E CB -0.113 29.680 29.700 0.156 0.000 0.746 180 E HN 0.651 nan 8.360 nan 0.000 0.466 181 D N 0.635 121.105 120.400 0.116 0.000 2.144 181 D HA -0.140 4.500 4.640 0.000 0.000 0.199 181 D C 1.425 177.797 176.300 0.119 0.000 0.984 181 D CA 0.890 54.962 54.000 0.121 0.000 0.834 181 D CB -0.221 40.628 40.800 0.083 0.000 0.955 181 D HN 0.128 nan 8.370 nan 0.000 0.465 182 D N 0.409 120.859 120.400 0.083 0.000 2.117 182 D HA -0.115 4.525 4.640 0.000 0.000 0.197 182 D C 1.980 178.338 176.300 0.097 0.000 0.987 182 D CA 1.199 55.243 54.000 0.073 0.000 0.829 182 D CB -0.225 40.602 40.800 0.045 0.000 0.961 182 D HN 0.152 nan 8.370 nan 0.000 0.460 183 A N 1.378 124.266 122.820 0.113 0.000 1.858 183 A HA -0.149 4.172 4.320 0.000 0.000 0.216 183 A C 2.234 179.988 177.584 0.282 0.000 1.190 183 A CA 0.890 53.041 52.037 0.190 0.000 0.617 183 A CB -0.570 18.477 19.000 0.078 0.000 0.827 183 A HN 0.093 nan 8.150 nan 0.000 0.443 184 I N 0.103 120.873 120.570 0.333 0.000 2.208 184 I HA -0.258 3.913 4.170 0.000 0.000 0.245 184 I C 2.915 179.125 176.117 0.154 0.000 1.097 184 I CA 1.567 62.997 61.300 0.217 0.000 1.363 184 I CB -1.549 36.576 38.000 0.207 0.000 1.051 184 I HN 0.380 nan 8.210 nan 0.000 0.413 185 A N 0.853 123.787 122.820 0.190 0.000 1.969 185 A HA -0.177 4.143 4.320 0.000 0.000 0.218 185 A C 2.459 180.096 177.584 0.088 0.000 1.169 185 A CA 1.929 54.083 52.037 0.195 0.000 0.635 185 A CB -0.757 18.322 19.000 0.132 0.000 0.810 185 A HN 0.566 nan 8.150 nan 0.000 0.445 186 S N -0.141 115.584 115.700 0.042 0.000 2.469 186 S HA -0.056 4.414 4.470 0.000 0.000 0.238 186 S C 1.726 176.241 174.600 -0.141 0.000 0.998 186 S CA 1.270 59.457 58.200 -0.023 0.000 0.957 186 S CB -0.650 62.549 63.200 -0.002 0.000 0.764 186 S HN 0.518 nan 8.310 nan 0.000 0.514 187 I N 0.880 121.321 120.570 -0.216 0.000 2.400 187 I HA -0.072 4.098 4.170 0.000 0.000 0.248 187 I C 2.664 178.330 176.117 -0.751 0.000 1.109 187 I CA 0.974 61.968 61.300 -0.509 0.000 1.425 187 I CB -0.519 37.174 38.000 -0.512 0.000 1.094 187 I HN 0.330 nan 8.210 nan 0.000 0.425 188 H N 0.730 119.619 119.070 -0.302 0.000 2.421 188 H HA -0.111 4.445 4.556 0.000 0.000 0.298 188 H C 2.258 177.518 175.328 -0.113 0.000 1.087 188 H CA 1.156 57.120 56.048 -0.141 0.000 1.330 188 H CB -0.190 29.591 29.762 0.033 0.000 1.388 188 H HN 0.278 nan 8.280 nan 0.000 0.526 189 R N 0.701 121.190 120.500 -0.018 0.000 2.096 189 R HA -0.085 4.256 4.340 0.000 0.000 0.235 189 R C 2.308 178.562 176.300 -0.077 0.000 1.127 189 R CA 0.979 57.067 56.100 -0.019 0.000 0.968 189 R CB -0.126 30.164 30.300 -0.017 0.000 0.861 189 R HN 0.207 nan 8.270 nan 0.000 0.440 190 I N -0.163 120.288 120.570 -0.199 0.000 2.252 190 I HA -0.274 3.896 4.170 0.000 0.000 0.245 190 I C 1.836 177.851 176.117 -0.170 0.000 1.102 190 I CA 1.380 62.538 61.300 -0.237 0.000 1.385 190 I CB -0.303 37.487 38.000 -0.350 0.000 1.064 190 I HN 0.181 nan 8.210 nan 0.000 0.414 191 F N 0.977 120.839 119.950 -0.147 0.000 2.161 191 F HA -0.224 4.303 4.527 0.000 0.000 0.300 191 F C 2.437 178.173 175.800 -0.106 0.000 1.089 191 F CA 0.565 58.473 58.000 -0.153 0.000 1.282 191 F CB -0.163 38.759 39.000 -0.130 0.000 1.010 191 F HN 0.006 nan 8.300 nan 0.000 0.485 192 K N -0.255 120.215 120.400 0.118 0.000 2.166 192 K HA 0.020 4.341 4.320 0.000 0.000 0.201 192 K C 1.415 178.025 176.600 0.016 0.000 1.052 192 K CA 0.677 57.001 56.287 0.062 0.000 0.969 192 K CB -0.578 31.959 32.500 0.063 0.000 0.761 192 K HN 0.264 nan 8.250 nan 0.000 0.459 193 N N 0.638 119.336 118.700 -0.004 0.000 2.336 193 N HA -0.028 4.712 4.740 0.000 0.000 0.177 193 N C 0.649 176.140 175.510 -0.032 0.000 1.018 193 N CA 0.949 53.992 53.050 -0.013 0.000 0.878 193 N CB 0.449 38.933 38.487 -0.006 0.000 0.997 193 N HN 0.256 nan 8.380 nan 0.000 0.433 194 D N -0.731 119.611 120.400 -0.098 0.000 2.318 194 D HA 0.207 4.847 4.640 0.000 0.000 0.294 194 D C -0.243 175.865 176.300 -0.321 0.000 1.091 194 D CA 0.203 54.107 54.000 -0.159 0.000 0.883 194 D CB 1.508 42.231 40.800 -0.128 0.000 1.545 194 D HN 0.024 nan 8.370 nan 0.000 0.513 195 A N 1.232 123.812 122.820 -0.399 0.000 2.497 195 A HA 0.635 4.955 4.320 0.000 0.000 0.280 195 A C -0.410 177.104 177.584 -0.116 0.000 1.065 195 A CA -0.438 51.384 52.037 -0.358 0.000 0.781 195 A CB 1.296 19.861 19.000 -0.725 0.000 1.289 195 A HN 0.087 nan 8.150 nan 0.000 0.415 196 A N 3.824 126.585 122.820 -0.098 0.000 2.507 196 A HA 0.541 4.861 4.320 0.000 0.000 0.235 196 A C -1.299 176.151 177.584 -0.223 0.000 1.070 196 A CA -0.644 51.319 52.037 -0.123 0.000 0.768 196 A CB -0.256 18.671 19.000 -0.123 0.000 1.011 196 A HN 0.543 nan 8.150 nan 0.000 0.502 197 P HA -0.229 nan 4.420 nan 0.000 0.216 197 P C 1.077 178.196 177.300 -0.302 0.000 1.150 197 P CA 1.884 64.509 63.100 -0.792 0.000 0.843 197 P CB -0.035 30.844 31.700 -1.369 0.000 0.787 198 E N -0.953 119.119 120.200 -0.214 0.000 2.396 198 E HA -0.185 4.166 4.350 0.000 0.000 0.200 198 E C 0.689 177.244 176.600 -0.076 0.000 1.023 198 E CA 1.026 57.360 56.400 -0.110 0.000 0.857 198 E CB -0.693 28.954 29.700 -0.089 0.000 0.775 198 E HN 0.289 nan 8.360 nan 0.000 0.525 199 D N 0.324 120.676 120.400 -0.080 0.000 2.431 199 D HA 0.149 4.789 4.640 0.000 0.000 0.213 199 D C -0.178 176.121 176.300 -0.002 0.000 1.130 199 D CA -0.085 53.888 54.000 -0.046 0.000 0.834 199 D CB 0.644 41.404 40.800 -0.067 0.000 0.985 199 D HN 0.130 nan 8.370 nan 0.000 0.504 200 I N 1.575 122.150 120.570 0.009 0.000 2.328 200 I HA 0.223 4.393 4.170 0.000 0.000 0.287 200 I C 1.315 177.469 176.117 0.061 0.000 1.012 200 I CA -0.429 60.916 61.300 0.075 0.000 1.195 200 I CB 1.170 39.258 38.000 0.147 0.000 1.350 200 I HN -0.197 nan 8.210 nan 0.000 0.464 201 A N 5.409 128.269 122.820 0.066 0.000 1.970 201 A HA 0.515 4.835 4.320 0.000 0.000 0.216 201 A C 1.014 178.632 177.584 0.057 0.000 1.170 201 A CA 1.131 53.197 52.037 0.047 0.000 0.645 201 A CB 0.187 19.210 19.000 0.039 0.000 0.816 201 A HN 0.790 nan 8.150 nan 0.000 0.447 202 A N -1.530 121.339 122.820 0.082 0.000 2.608 202 A HA 0.642 4.962 4.320 0.000 0.000 0.292 202 A C -1.317 176.330 177.584 0.105 0.000 1.066 202 A CA -0.470 51.618 52.037 0.084 0.000 0.676 202 A CB 0.530 19.568 19.000 0.063 0.000 1.277 202 A HN 0.211 nan 8.150 nan 0.000 0.413 203 I N 1.419 122.059 120.570 0.116 0.000 2.389 203 I HA 0.444 4.614 4.170 0.000 0.000 0.288 203 I C -0.847 175.377 176.117 0.178 0.000 0.999 203 I CA -0.943 60.448 61.300 0.152 0.000 1.129 203 I CB 1.919 40.031 38.000 0.186 0.000 1.288 203 I HN 0.358 nan 8.210 nan 0.000 0.444 204 V N 7.653 127.679 119.914 0.186 0.000 2.398 204 V HA 0.530 4.650 4.120 0.000 0.000 0.286 204 V C -0.170 176.133 176.094 0.349 0.000 1.026 204 V CA -0.510 61.872 62.300 0.137 0.000 0.868 204 V CB 1.968 33.723 31.823 -0.113 0.000 0.982 204 V HN 0.554 nan 8.190 nan 0.000 0.443 205 I N 2.962 123.712 120.570 0.300 0.000 2.913 205 I HA 0.525 4.696 4.170 0.000 0.000 0.302 205 I C -0.769 175.514 176.117 0.277 0.000 1.246 205 I CA -0.555 60.943 61.300 0.331 0.000 1.010 205 I CB 2.955 41.043 38.000 0.148 0.000 1.259 205 I HN 0.633 nan 8.210 nan 0.000 0.434 206 E N 7.117 127.475 120.200 0.263 0.000 2.109 206 E HA 0.274 4.624 4.350 0.000 0.000 0.278 206 E C -2.011 174.698 176.600 0.182 0.000 0.954 206 E CA -1.566 54.937 56.400 0.173 0.000 0.779 206 E CB 1.461 31.192 29.700 0.052 0.000 1.093 206 E HN 0.376 nan 8.360 nan 0.000 0.401 207 P HA -0.165 nan 4.420 nan 0.000 0.216 207 P C -0.253 177.138 177.300 0.153 0.000 1.150 207 P CA 1.012 64.196 63.100 0.140 0.000 0.843 207 P CB 0.326 32.089 31.700 0.104 0.000 0.787 208 V N -0.230 119.729 119.914 0.074 0.000 2.524 208 V HA 0.151 4.271 4.120 0.000 0.000 0.297 208 V C -0.163 175.880 176.094 -0.086 0.000 1.035 208 V CA -0.834 61.473 62.300 0.011 0.000 0.867 208 V CB 1.618 33.381 31.823 -0.100 0.000 1.004 208 V HN -0.095 nan 8.190 nan 0.000 0.426 209 Q N 2.096 121.806 119.800 -0.150 0.000 2.300 209 Q HA 0.244 4.584 4.340 0.000 0.000 0.280 209 Q C 1.098 177.035 176.000 -0.104 0.000 1.033 209 Q CA 0.704 56.378 55.803 -0.214 0.000 0.903 209 Q CB 1.628 30.127 28.738 -0.398 0.000 1.195 209 Q HN 0.943 nan 8.270 nan 0.000 0.386 210 G N 2.154 110.919 108.800 -0.058 0.000 2.682 210 G HA2 -0.146 3.814 3.960 0.000 0.000 0.221 210 G HA3 -0.146 3.814 3.960 0.000 0.000 0.221 210 G C 0.811 175.770 174.900 0.098 0.000 1.386 210 G CA -0.047 45.098 45.100 0.075 0.000 0.909 210 G HN 0.542 nan 8.290 nan 0.000 0.558 211 E N 1.121 121.297 120.200 -0.040 0.000 2.209 211 E HA -0.092 4.258 4.350 0.000 0.000 0.196 211 E C 2.507 179.055 176.600 -0.086 0.000 0.993 211 E CA 0.980 57.318 56.400 -0.104 0.000 0.819 211 E CB -0.797 28.767 29.700 -0.228 0.000 0.745 211 E HN 0.372 nan 8.360 nan 0.000 0.477 212 G N -0.071 108.680 108.800 -0.081 0.000 2.625 212 G HA2 0.054 4.014 3.960 0.000 0.000 0.214 212 G HA3 0.054 4.014 3.960 0.000 0.000 0.214 212 G C 1.025 175.812 174.900 -0.188 0.000 1.132 212 G CA 0.659 45.694 45.100 -0.109 0.000 0.782 212 G HN 0.439 nan 8.290 nan 0.000 0.538 213 G N -1.345 107.298 108.800 -0.261 0.000 2.151 213 G HA2 -0.087 3.873 3.960 0.000 0.000 0.140 213 G HA3 -0.087 3.873 3.960 0.000 0.000 0.140 213 G C 0.345 174.908 174.900 -0.562 0.000 1.020 213 G CA -0.231 44.535 45.100 -0.557 0.000 0.688 213 G HN 0.662 nan 8.290 nan 0.000 0.500 214 F N -1.024 118.653 119.950 -0.455 0.000 2.905 214 F HA -0.173 4.354 4.527 0.000 0.000 0.291 214 F C 0.332 175.983 175.800 -0.248 0.000 1.002 214 F CA 0.188 58.018 58.000 -0.284 0.000 0.978 214 F CB -2.284 36.590 39.000 -0.209 0.000 1.036 214 F HN 0.503 nan 8.300 nan 0.000 0.820 215 Y N -0.304 120.045 120.300 0.081 0.000 2.331 215 Y HA 0.640 5.190 4.550 0.000 0.000 0.338 215 Y C 0.522 176.497 175.900 0.124 0.000 0.976 215 Y CA -0.782 57.371 58.100 0.089 0.000 1.137 215 Y CB 1.287 39.781 38.460 0.057 0.000 1.172 215 Y HN 0.329 nan 8.280 nan 0.000 0.478 216 A N 2.576 125.573 122.820 0.294 0.000 2.306 216 A HA 0.490 4.811 4.320 0.000 0.000 0.314 216 A C -0.024 177.673 177.584 0.189 0.000 1.164 216 A CA -0.635 51.529 52.037 0.212 0.000 0.822 216 A CB 0.952 20.019 19.000 0.112 0.000 1.130 216 A HN 0.631 nan 8.150 nan 0.000 0.496 217 S N 1.790 117.583 115.700 0.155 0.000 2.565 217 S HA 0.440 4.910 4.470 0.000 0.000 0.276 217 S C 0.652 175.286 174.600 0.057 0.000 1.326 217 S CA 0.074 58.270 58.200 -0.006 0.000 1.045 217 S CB 0.189 63.401 63.200 0.020 0.000 0.918 217 S HN 1.590 nan 8.310 nan 0.000 0.505 218 S N 4.237 119.971 115.700 0.057 0.000 2.632 218 S HA 0.437 4.908 4.470 0.000 0.000 0.267 218 S C -2.045 172.615 174.600 0.100 0.000 1.276 218 S CA -1.092 57.155 58.200 0.078 0.000 0.998 218 S CB 0.621 63.862 63.200 0.070 0.000 0.953 218 S HN 0.565 nan 8.310 nan 0.000 0.547 219 P HA -0.034 nan 4.420 nan 0.000 0.215 219 P C 1.664 178.993 177.300 0.048 0.000 1.153 219 P CA 1.971 65.102 63.100 0.052 0.000 0.853 219 P CB -0.259 31.464 31.700 0.038 0.000 0.788 220 A N -1.011 121.845 122.820 0.060 0.000 1.883 220 A HA -0.240 4.080 4.320 0.000 0.000 0.217 220 A C 2.156 179.773 177.584 0.056 0.000 1.186 220 A CA 1.708 53.777 52.037 0.054 0.000 0.624 220 A CB -1.873 17.166 19.000 0.064 0.000 0.822 220 A HN 0.170 nan 8.150 nan 0.000 0.444 221 F N -0.502 119.428 119.950 -0.032 0.000 2.113 221 F HA -0.133 4.394 4.527 0.000 0.000 0.297 221 F C 2.159 177.928 175.800 -0.051 0.000 1.103 221 F CA 2.219 60.187 58.000 -0.054 0.000 1.248 221 F CB -0.298 38.634 39.000 -0.113 0.000 0.999 221 F HN 0.235 nan 8.300 nan 0.000 0.475 222 M N 0.789 120.351 119.600 -0.063 0.000 2.149 222 M HA -0.239 4.241 4.480 0.000 0.000 0.261 222 M C 2.096 178.300 176.300 -0.160 0.000 1.064 222 M CA 1.778 57.001 55.300 -0.130 0.000 1.102 222 M CB -0.677 31.930 32.600 0.011 0.000 1.369 222 M HN 0.307 nan 8.290 nan 0.000 0.408 223 Q N -1.007 118.733 119.800 -0.101 0.000 2.079 223 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 223 Q C 2.140 178.074 176.000 -0.109 0.000 0.974 223 Q CA 1.573 57.332 55.803 -0.074 0.000 0.840 223 Q CB -0.134 28.586 28.738 -0.031 0.000 0.898 223 Q HN 0.517 nan 8.270 nan 0.000 0.430 224 R N 0.008 120.408 120.500 -0.166 0.000 2.096 224 R HA -0.128 4.212 4.340 0.000 0.000 0.235 224 R C 2.184 178.360 176.300 -0.207 0.000 1.127 224 R CA 0.892 56.897 56.100 -0.159 0.000 0.968 224 R CB -0.323 29.880 30.300 -0.160 0.000 0.861 224 R HN 0.165 nan 8.270 nan 0.000 0.440 225 L N 1.048 122.045 121.223 -0.376 0.000 2.093 225 L HA -0.115 4.225 4.340 0.000 0.000 0.208 225 L C 2.328 179.133 176.870 -0.108 0.000 1.085 225 L CA 1.702 56.364 54.840 -0.297 0.000 0.755 225 L CB -0.339 41.458 42.059 -0.436 0.000 0.904 225 L HN -0.077 nan 8.230 nan 0.000 0.435 226 R N -0.072 120.372 120.500 -0.093 0.000 2.092 226 R HA 0.002 4.343 4.340 0.000 0.000 0.231 226 R C 2.119 178.408 176.300 -0.018 0.000 1.119 226 R CA 1.565 57.646 56.100 -0.031 0.000 0.970 226 R CB -0.739 29.548 30.300 -0.021 0.000 0.864 226 R HN 0.420 nan 8.270 nan 0.000 0.440 227 A N 0.872 123.675 122.820 -0.029 0.000 1.873 227 A HA -0.104 4.216 4.320 0.000 0.000 0.215 227 A C 2.229 179.813 177.584 -0.001 0.000 1.186 227 A CA 1.433 53.459 52.037 -0.017 0.000 0.616 227 A CB -0.816 18.174 19.000 -0.017 0.000 0.823 227 A HN 0.439 nan 8.150 nan 0.000 0.442 228 L N -0.499 120.740 121.223 0.027 0.000 2.042 228 L HA -0.253 4.087 4.340 0.000 0.000 0.210 228 L C 2.501 179.464 176.870 0.154 0.000 1.076 228 L CA 2.160 57.068 54.840 0.114 0.000 0.749 228 L CB -0.403 41.723 42.059 0.112 0.000 0.893 228 L HN 0.494 nan 8.230 nan 0.000 0.432 229 C N 0.045 119.403 119.300 0.097 0.000 2.462 229 C HA -0.134 4.326 4.460 0.000 0.000 0.278 229 C C 2.356 177.375 174.990 0.048 0.000 1.253 229 C CA 0.653 59.732 59.018 0.102 0.000 1.713 229 C CB -0.977 26.805 27.740 0.069 0.000 2.049 229 C HN 0.606 nan 8.230 nan 0.000 0.477 230 D N 0.474 120.877 120.400 0.005 0.000 2.133 230 D HA -0.198 4.443 4.640 0.000 0.000 0.192 230 D C 2.026 178.284 176.300 -0.071 0.000 1.001 230 D CA 1.500 55.482 54.000 -0.030 0.000 0.844 230 D CB -0.653 40.127 40.800 -0.034 0.000 0.944 230 D HN 0.647 nan 8.370 nan 0.000 0.447 231 E N -0.382 119.744 120.200 -0.125 0.000 2.153 231 E HA -0.185 4.165 4.350 0.000 0.000 0.194 231 E C 1.188 177.553 176.600 -0.393 0.000 0.988 231 E CA 0.910 57.143 56.400 -0.279 0.000 0.811 231 E CB 0.156 29.616 29.700 -0.400 0.000 0.746 231 E HN 0.428 nan 8.360 nan 0.000 0.466 232 H N -1.871 117.166 119.070 -0.055 0.000 2.652 232 H HA 0.208 4.765 4.556 0.000 0.000 0.274 232 H C 1.083 176.364 175.328 -0.079 0.000 1.021 232 H CA 0.693 56.680 56.048 -0.102 0.000 1.187 232 H CB 1.411 31.063 29.762 -0.182 0.000 1.505 232 H HN 0.337 nan 8.280 nan 0.000 0.530 233 G N 1.756 110.573 108.800 0.029 0.000 2.143 233 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 233 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 233 G C 0.205 175.119 174.900 0.024 0.000 0.991 233 G CA 0.164 45.268 45.100 0.007 0.000 0.689 233 G HN 0.323 nan 8.290 nan 0.000 0.522 234 I N 1.378 121.982 120.570 0.058 0.000 2.428 234 I HA 0.329 4.499 4.170 0.000 0.000 0.289 234 I C 0.984 177.132 176.117 0.051 0.000 1.019 234 I CA -0.825 60.515 61.300 0.066 0.000 1.351 234 I CB 0.949 39.019 38.000 0.116 0.000 1.412 234 I HN -0.029 nan 8.210 nan 0.000 0.513 235 M N 6.375 126.000 119.600 0.043 0.000 2.200 235 M HA 0.200 4.681 4.480 0.000 0.000 0.355 235 M C -0.527 175.806 176.300 0.055 0.000 1.283 235 M CA -0.604 54.716 55.300 0.034 0.000 1.124 235 M CB 0.670 33.284 32.600 0.022 0.000 1.625 235 M HN 0.294 nan 8.290 nan 0.000 0.463 236 L N 5.882 127.136 121.223 0.053 0.000 2.257 236 L HA 0.503 4.844 4.340 0.000 0.000 0.290 236 L C -0.921 175.987 176.870 0.065 0.000 1.044 236 L CA 0.152 55.035 54.840 0.071 0.000 0.810 236 L CB 0.226 42.322 42.059 0.063 0.000 1.193 236 L HN 0.573 nan 8.230 nan 0.000 0.425 237 I N 5.606 126.219 120.570 0.073 0.000 2.330 237 I HA 0.490 4.660 4.170 0.000 0.000 0.289 237 I C 0.124 176.286 176.117 0.075 0.000 1.001 237 I CA -0.564 60.769 61.300 0.055 0.000 1.193 237 I CB 1.560 39.579 38.000 0.031 0.000 1.345 237 I HN 0.780 nan 8.210 nan 0.000 0.461 238 A N 4.955 127.814 122.820 0.066 0.000 2.252 238 A HA 0.320 4.640 4.320 0.000 0.000 0.309 238 A C -0.500 177.144 177.584 0.100 0.000 1.285 238 A CA -0.464 51.627 52.037 0.090 0.000 0.900 238 A CB 0.393 19.436 19.000 0.070 0.000 1.157 238 A HN 0.665 nan 8.150 nan 0.000 0.536 239 D N 2.614 123.100 120.400 0.143 0.000 2.411 239 D HA 0.176 4.816 4.640 0.000 0.000 0.225 239 D C 0.163 176.567 176.300 0.174 0.000 1.156 239 D CA 0.058 54.156 54.000 0.163 0.000 0.874 239 D CB 0.634 41.590 40.800 0.259 0.000 1.034 239 D HN 0.566 nan 8.370 nan 0.000 0.502 240 E N 2.588 122.905 120.200 0.196 0.000 2.585 240 E HA 0.163 4.514 4.350 0.000 0.000 0.206 240 E C 1.208 177.926 176.600 0.197 0.000 1.007 240 E CA -0.318 56.217 56.400 0.225 0.000 1.028 240 E CB 0.905 30.849 29.700 0.406 0.000 1.087 240 E HN 0.538 nan 8.360 nan 0.000 0.455 241 A N 1.135 124.050 122.820 0.159 0.000 1.917 241 A HA -0.290 4.031 4.320 0.000 0.000 0.219 241 A C 2.120 179.752 177.584 0.081 0.000 1.182 241 A CA 1.808 53.922 52.037 0.128 0.000 0.633 241 A CB -0.163 18.904 19.000 0.112 0.000 0.819 241 A HN 0.259 nan 8.150 nan 0.000 0.448 242 Q N -0.998 118.833 119.800 0.053 0.000 2.390 242 Q HA -0.034 4.306 4.340 0.000 0.000 0.216 242 Q C 2.117 178.083 176.000 -0.057 0.000 0.916 242 Q CA 1.032 56.834 55.803 -0.002 0.000 0.911 242 Q CB 0.102 28.835 28.738 -0.009 0.000 1.035 242 Q HN 0.737 nan 8.270 nan 0.000 0.541 243 S N -0.617 115.055 115.700 -0.045 0.000 2.453 243 S HA 0.085 4.555 4.470 0.000 0.000 0.231 243 S C 1.142 175.694 174.600 -0.080 0.000 1.005 243 S CA 0.320 58.471 58.200 -0.082 0.000 0.949 243 S CB -0.183 62.996 63.200 -0.036 0.000 0.774 243 S HN 0.382 nan 8.310 nan 0.000 0.510 244 G N 0.158 108.926 108.800 -0.054 0.000 2.516 244 G HA2 0.470 4.430 3.960 0.000 0.000 0.276 244 G HA3 0.470 4.430 3.960 0.000 0.000 0.276 244 G C 0.609 175.283 174.900 -0.377 0.000 1.390 244 G CA -0.383 44.564 45.100 -0.254 0.000 1.050 244 G HN 1.366 nan 8.290 nan 0.000 0.519 245 A N -2.549 119.865 122.820 -0.677 0.000 2.822 245 A HA 0.254 4.574 4.320 0.000 0.000 0.287 245 A C 2.101 179.374 177.584 -0.518 0.000 1.479 245 A CA 1.779 53.464 52.037 -0.587 0.000 0.779 245 A CB -1.554 17.283 19.000 -0.273 0.000 1.022 245 A HN 2.970 nan 8.150 nan 0.000 0.532 246 G N -1.583 106.893 108.800 -0.540 0.000 2.189 246 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 246 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 246 G C 0.843 175.712 174.900 -0.052 0.000 0.975 246 G CA 1.433 46.372 45.100 -0.268 0.000 0.644 246 G HN 1.640 nan 8.290 nan 0.000 0.537 247 R N 0.991 121.439 120.500 -0.087 0.000 2.139 247 R HA -0.064 4.276 4.340 0.000 0.000 0.243 247 R C 2.712 178.972 176.300 -0.067 0.000 1.145 247 R CA 2.631 58.695 56.100 -0.059 0.000 0.976 247 R CB -0.636 29.603 30.300 -0.103 0.000 0.866 247 R HN 0.726 nan 8.270 nan 0.000 0.449 248 T N -4.306 110.201 114.554 -0.080 0.000 3.163 248 T HA 0.357 4.707 4.350 0.000 0.000 0.252 248 T C 1.204 175.886 174.700 -0.030 0.000 1.056 248 T CA 0.269 62.333 62.100 -0.060 0.000 0.947 248 T CB 0.621 69.453 68.868 -0.061 0.000 1.016 248 T HN 0.370 nan 8.240 nan 0.000 0.554 249 G N 1.286 110.076 108.800 -0.017 0.000 2.313 249 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 249 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 249 G C 0.307 175.203 174.900 -0.006 0.000 1.023 249 G CA 0.073 45.173 45.100 0.000 0.000 0.626 249 G HN 1.146 nan 8.290 nan 0.000 0.503 250 T N -1.073 113.461 114.554 -0.034 0.000 2.942 250 T HA 0.705 5.056 4.350 0.000 0.000 0.289 250 T C 1.220 175.838 174.700 -0.138 0.000 1.044 250 T CA -0.007 62.063 62.100 -0.050 0.000 1.023 250 T CB 2.256 71.112 68.868 -0.019 0.000 1.123 250 T HN 0.719 nan 8.240 nan 0.000 0.512 251 L N -0.018 121.088 121.223 -0.195 0.000 1.970 251 L HA 0.261 4.602 4.340 0.000 0.000 0.212 251 L C 0.009 176.523 176.870 -0.593 0.000 1.071 251 L CA 1.727 56.300 54.840 -0.444 0.000 0.751 251 L CB -0.671 41.163 42.059 -0.376 0.000 0.889 251 L HN 0.718 nan 8.230 nan 0.000 0.432 252 F N -2.128 117.749 119.950 -0.122 0.000 2.508 252 F HA 0.487 5.014 4.527 0.000 0.000 0.325 252 F C 1.151 176.918 175.800 -0.054 0.000 1.090 252 F CA -0.260 57.691 58.000 -0.081 0.000 0.945 252 F CB 1.290 40.250 39.000 -0.067 0.000 1.156 252 F HN -0.063 nan 8.300 nan 0.000 0.463 253 A N 2.896 125.795 122.820 0.132 0.000 1.972 253 A HA -0.130 4.190 4.320 0.000 0.000 0.219 253 A C 2.110 179.745 177.584 0.084 0.000 1.169 253 A CA 1.325 53.406 52.037 0.072 0.000 0.635 253 A CB -0.443 18.587 19.000 0.050 0.000 0.810 253 A HN 0.736 nan 8.150 nan 0.000 0.446 254 M N 0.030 119.697 119.600 0.112 0.000 2.346 254 M HA -0.167 4.313 4.480 0.000 0.000 0.263 254 M C 1.669 177.998 176.300 0.049 0.000 1.064 254 M CA 1.246 56.588 55.300 0.070 0.000 1.083 254 M CB -1.424 31.206 32.600 0.049 0.000 1.399 254 M HN 0.563 nan 8.290 nan 0.000 0.435 255 E N 0.001 120.237 120.200 0.060 0.000 2.160 255 E HA -0.215 4.135 4.350 0.000 0.000 0.195 255 E C 1.625 178.239 176.600 0.024 0.000 0.991 255 E CA 0.946 57.365 56.400 0.033 0.000 0.810 255 E CB -0.196 29.527 29.700 0.038 0.000 0.742 255 E HN 0.663 nan 8.360 nan 0.000 0.466 256 Q N -0.554 119.264 119.800 0.030 0.000 2.403 256 Q HA 0.093 4.433 4.340 0.000 0.000 0.203 256 Q C 1.402 177.419 176.000 0.029 0.000 0.932 256 Q CA 0.171 55.990 55.803 0.025 0.000 0.945 256 Q CB 0.379 29.131 28.738 0.024 0.000 1.045 256 Q HN 0.236 nan 8.270 nan 0.000 0.511 257 M N -1.522 118.097 119.600 0.032 0.000 2.509 257 M HA 0.182 4.662 4.480 0.000 0.000 0.250 257 M C 1.208 177.522 176.300 0.023 0.000 1.132 257 M CA 0.811 56.131 55.300 0.033 0.000 1.080 257 M CB 0.140 32.763 32.600 0.039 0.000 1.408 257 M HN 0.357 nan 8.290 nan 0.000 0.484 258 G N 1.503 110.314 108.800 0.017 0.000 2.159 258 G HA2 -0.194 3.766 3.960 0.000 0.000 0.256 258 G HA3 -0.194 3.766 3.960 0.000 0.000 0.256 258 G C 0.152 175.059 174.900 0.012 0.000 0.977 258 G CA 0.367 45.474 45.100 0.012 0.000 0.652 258 G HN 0.566 nan 8.290 nan 0.000 0.531 259 V N -3.700 116.222 119.914 0.014 0.000 3.087 259 V HA 0.973 5.093 4.120 0.000 0.000 0.306 259 V C -0.048 176.061 176.094 0.026 0.000 1.187 259 V CA -0.720 61.593 62.300 0.021 0.000 0.999 259 V CB 1.600 33.432 31.823 0.016 0.000 1.049 259 V HN 1.816 nan 8.190 nan 0.000 0.431 260 A N 3.525 126.376 122.820 0.051 0.000 2.317 260 A HA 0.992 5.312 4.320 0.000 0.000 0.327 260 A C -2.321 175.326 177.584 0.105 0.000 1.178 260 A CA -1.778 50.295 52.037 0.059 0.000 0.817 260 A CB 1.022 20.054 19.000 0.052 0.000 1.189 260 A HN 0.847 nan 8.150 nan 0.000 0.489 261 P HA 0.228 nan 4.420 nan 0.000 0.276 261 P C -0.464 176.915 177.300 0.132 0.000 1.261 261 P CA -0.229 62.918 63.100 0.079 0.000 0.800 261 P CB 1.148 32.875 31.700 0.045 0.000 1.066 262 D N -0.566 119.888 120.400 0.090 0.000 2.271 262 D HA 0.125 4.765 4.640 0.000 0.000 0.206 262 D C 0.461 176.807 176.300 0.076 0.000 0.967 262 D CA 1.114 55.160 54.000 0.076 0.000 0.867 262 D CB 0.382 41.191 40.800 0.015 0.000 0.960 262 D HN 0.254 nan 8.370 nan 0.000 0.509 263 L N -0.283 120.970 121.223 0.050 0.000 2.445 263 L HA 0.342 4.682 4.340 0.000 0.000 0.262 263 L C -0.709 176.166 176.870 0.009 0.000 0.974 263 L CA -0.424 54.432 54.840 0.027 0.000 0.822 263 L CB 2.800 44.867 42.059 0.014 0.000 1.339 263 L HN -0.353 nan 8.230 nan 0.000 0.409 264 T N 0.140 114.686 114.554 -0.014 0.000 2.886 264 T HA 0.572 4.922 4.350 0.000 0.000 0.292 264 T C -0.416 174.288 174.700 0.008 0.000 1.012 264 T CA -0.619 61.463 62.100 -0.029 0.000 0.982 264 T CB 1.863 70.626 68.868 -0.175 0.000 1.018 264 T HN 0.678 nan 8.240 nan 0.000 0.451 265 T N 0.833 115.409 114.554 0.035 0.000 2.895 265 T HA 0.847 5.198 4.350 0.000 0.000 0.283 265 T C -0.613 174.176 174.700 0.149 0.000 1.014 265 T CA -0.840 61.243 62.100 -0.028 0.000 1.037 265 T CB 0.632 69.481 68.868 -0.032 0.000 1.006 265 T HN 0.507 nan 8.240 nan 0.000 0.468 266 F N -0.365 119.649 119.950 0.106 0.000 2.613 266 F HA 0.993 5.521 4.527 0.000 0.000 0.314 266 F C -0.305 175.548 175.800 0.088 0.000 1.075 266 F CA -1.188 56.914 58.000 0.169 0.000 0.945 266 F CB 1.161 40.337 39.000 0.293 0.000 1.310 266 F HN 1.022 nan 8.300 nan 0.000 0.467 267 A N 0.848 123.846 122.820 0.297 0.000 4.056 267 A HA 0.607 4.927 4.320 0.000 0.000 0.277 267 A C 0.092 177.758 177.584 0.137 0.000 1.037 267 A CA -0.269 51.869 52.037 0.170 0.000 0.572 267 A CB -0.269 18.775 19.000 0.073 0.000 1.685 267 A HN 0.911 nan 8.150 nan 0.000 0.799 268 K N -1.224 119.229 120.400 0.089 0.000 2.158 268 K HA -0.283 4.037 4.320 0.000 0.000 0.151 268 K C 1.510 178.145 176.600 0.058 0.000 0.850 268 K CA 2.046 58.368 56.287 0.058 0.000 0.360 268 K CB -1.652 30.872 32.500 0.040 0.000 0.730 268 K HN 0.570 nan 8.250 nan 0.000 0.797 269 S N 0.580 116.302 115.700 0.038 0.000 2.500 269 S HA -0.091 4.379 4.470 0.000 0.000 0.239 269 S C 1.628 176.255 174.600 0.046 0.000 0.989 269 S CA 0.997 59.221 58.200 0.041 0.000 0.951 269 S CB -0.228 62.991 63.200 0.032 0.000 0.759 269 S HN 0.347 nan 8.310 nan 0.000 0.523 270 I N 1.596 122.192 120.570 0.044 0.000 2.335 270 I HA -0.138 4.032 4.170 0.000 0.000 0.251 270 I C 1.622 177.776 176.117 0.062 0.000 1.129 270 I CA 1.212 62.528 61.300 0.026 0.000 1.402 270 I CB -0.266 37.819 38.000 0.142 0.000 1.069 270 I HN 0.218 nan 8.210 nan 0.000 0.424 271 A N -0.747 122.143 122.820 0.116 0.000 2.594 271 A HA 0.564 4.885 4.320 0.000 0.000 0.287 271 A C 1.488 179.221 177.584 0.247 0.000 1.227 271 A CA 0.194 52.327 52.037 0.160 0.000 0.952 271 A CB -0.856 18.261 19.000 0.195 0.000 1.161 271 A HN 0.669 nan 8.150 nan 0.000 0.524 272 G N -0.634 108.270 108.800 0.172 0.000 2.379 272 G HA2 0.127 4.087 3.960 0.000 0.000 0.297 272 G HA3 0.127 4.087 3.960 0.000 0.000 0.297 272 G C 1.330 176.326 174.900 0.160 0.000 1.004 272 G CA 1.056 46.255 45.100 0.165 0.000 0.921 272 G HN 2.180 nan 8.290 nan 0.000 0.511 273 G N -2.922 105.920 108.800 0.071 0.000 2.143 273 G HA2 0.056 4.016 3.960 0.000 0.000 0.175 273 G HA3 0.056 4.016 3.960 0.000 0.000 0.175 273 G C -0.028 174.565 174.900 -0.512 0.000 1.004 273 G CA 0.004 44.994 45.100 -0.184 0.000 0.671 273 G HN 1.109 nan 8.290 nan 0.000 0.512 274 F N -0.078 119.885 119.950 0.021 0.000 2.563 274 F HA 0.612 5.140 4.527 0.000 0.000 0.316 274 F C -2.249 173.563 175.800 0.020 0.000 1.076 274 F CA -2.760 55.251 58.000 0.019 0.000 0.921 274 F CB 1.964 40.978 39.000 0.023 0.000 1.209 274 F HN -0.183 nan 8.300 nan 0.000 0.462 275 P HA 0.307 nan 4.420 nan 0.000 0.269 275 P C -1.130 176.237 177.300 0.112 0.000 1.263 275 P CA 0.314 63.469 63.100 0.092 0.000 0.813 275 P CB 0.417 32.141 31.700 0.040 0.000 0.868 276 L N 2.776 124.063 121.223 0.106 0.000 2.612 276 L HA 0.812 5.152 4.340 0.000 0.000 0.256 276 L C -1.696 175.219 176.870 0.076 0.000 0.949 276 L CA -0.446 54.452 54.840 0.096 0.000 0.867 276 L CB 1.837 43.967 42.059 0.119 0.000 1.417 276 L HN 0.400 nan 8.230 nan 0.000 0.414 277 A N 1.747 124.572 122.820 0.007 0.000 2.581 277 A HA 1.012 5.332 4.320 0.000 0.000 0.290 277 A C -0.820 176.525 177.584 -0.398 0.000 1.119 277 A CA -0.040 51.923 52.037 -0.123 0.000 0.670 277 A CB 1.439 20.378 19.000 -0.102 0.000 1.280 277 A HN 1.426 nan 8.150 nan 0.000 0.425 278 G N -1.649 106.559 108.800 -0.986 0.000 2.559 278 G HA2 0.650 4.611 3.960 0.000 0.000 0.291 278 G HA3 0.650 4.611 3.960 0.000 0.000 0.291 278 G C -1.998 172.234 174.900 -1.113 0.000 1.424 278 G CA -0.013 44.392 45.100 -1.160 0.000 0.786 278 G HN 1.504 nan 8.290 nan 0.000 0.485 279 V N 0.216 119.811 119.914 -0.531 0.000 2.525 279 V HA 0.689 4.810 4.120 0.000 0.000 0.299 279 V C -0.343 175.744 176.094 -0.012 0.000 1.034 279 V CA -0.641 61.524 62.300 -0.225 0.000 0.863 279 V CB 1.669 33.410 31.823 -0.136 0.000 0.999 279 V HN 0.819 nan 8.190 nan 0.000 0.423 280 T N 3.385 117.989 114.554 0.083 0.000 2.807 280 T HA 0.838 5.188 4.350 0.000 0.000 0.279 280 T C 0.218 174.941 174.700 0.040 0.000 0.993 280 T CA -0.274 61.882 62.100 0.094 0.000 0.970 280 T CB 1.734 70.664 68.868 0.104 0.000 0.950 280 T HN 1.130 nan 8.240 nan 0.000 0.441 281 G N 1.324 110.158 108.800 0.056 0.000 2.649 281 G HA2 0.550 4.510 3.960 0.000 0.000 0.290 281 G HA3 0.550 4.510 3.960 0.000 0.000 0.290 281 G C -1.158 173.821 174.900 0.131 0.000 1.426 281 G CA -1.070 44.080 45.100 0.083 0.000 0.794 281 G HN 0.713 nan 8.290 nan 0.000 0.483 282 R N 0.278 120.878 120.500 0.167 0.000 2.494 282 R HA 0.203 4.543 4.340 0.000 0.000 0.291 282 R C 1.717 178.043 176.300 0.042 0.000 0.953 282 R CA 0.772 56.934 56.100 0.104 0.000 1.098 282 R CB 0.459 30.659 30.300 -0.167 0.000 0.911 282 R HN 0.681 nan 8.270 nan 0.000 0.407 283 A N 4.889 127.746 122.820 0.063 0.000 1.884 283 A HA -0.270 4.051 4.320 0.000 0.000 0.219 283 A C 1.696 179.282 177.584 0.004 0.000 1.197 283 A CA 2.018 54.077 52.037 0.037 0.000 0.637 283 A CB -0.413 18.614 19.000 0.045 0.000 0.827 283 A HN 0.898 nan 8.150 nan 0.000 0.450 284 E N -0.379 119.807 120.200 -0.023 0.000 2.118 284 E HA -0.105 4.245 4.350 0.000 0.000 0.195 284 E C 1.938 178.519 176.600 -0.031 0.000 0.992 284 E CA 1.225 57.606 56.400 -0.032 0.000 0.804 284 E CB -0.558 29.110 29.700 -0.055 0.000 0.741 284 E HN 0.393 nan 8.360 nan 0.000 0.458 285 V N 0.512 120.402 119.914 -0.039 0.000 2.323 285 V HA -0.229 3.891 4.120 0.000 0.000 0.244 285 V C 2.128 178.214 176.094 -0.014 0.000 1.041 285 V CA 1.499 63.781 62.300 -0.031 0.000 1.025 285 V CB -0.394 31.406 31.823 -0.038 0.000 0.656 285 V HN 0.306 nan 8.190 nan 0.000 0.451 286 M N -0.230 119.369 119.600 -0.002 0.000 2.202 286 M HA -0.168 4.313 4.480 0.000 0.000 0.262 286 M C 1.679 177.982 176.300 0.005 0.000 1.063 286 M CA 1.532 56.836 55.300 0.007 0.000 1.097 286 M CB -1.202 31.411 32.600 0.021 0.000 1.382 286 M HN 0.331 nan 8.290 nan 0.000 0.413 287 D N 0.116 120.518 120.400 0.003 0.000 2.355 287 D HA 0.128 4.769 4.640 0.000 0.000 0.218 287 D C 1.835 178.132 176.300 -0.004 0.000 1.004 287 D CA 0.509 54.510 54.000 0.003 0.000 0.880 287 D CB 0.064 40.866 40.800 0.003 0.000 0.911 287 D HN 0.256 nan 8.370 nan 0.000 0.528 288 A N 0.198 123.012 122.820 -0.009 0.000 2.024 288 A HA -0.099 4.222 4.320 0.000 0.000 0.220 288 A C 1.301 178.879 177.584 -0.011 0.000 1.164 288 A CA 0.595 52.625 52.037 -0.012 0.000 0.643 288 A CB -0.187 18.803 19.000 -0.016 0.000 0.806 288 A HN 0.091 nan 8.150 nan 0.000 0.451 289 V N 0.573 120.481 119.914 -0.009 0.000 2.555 289 V HA 0.421 4.541 4.120 0.000 0.000 0.286 289 V C 0.951 177.042 176.094 -0.005 0.000 1.044 289 V CA -0.488 61.807 62.300 -0.009 0.000 1.026 289 V CB 0.442 32.260 31.823 -0.008 0.000 0.981 289 V HN 0.535 nan 8.190 nan 0.000 0.480 290 A N 8.228 131.044 122.820 -0.007 0.000 2.425 290 A HA 0.480 4.800 4.320 0.000 0.000 0.242 290 A C -1.834 175.749 177.584 -0.001 0.000 1.077 290 A CA -1.014 51.020 52.037 -0.005 0.000 0.781 290 A CB -0.385 18.611 19.000 -0.007 0.000 1.020 290 A HN 0.742 nan 8.150 nan 0.000 0.494 291 P HA 0.218 nan 4.420 nan 0.000 0.265 291 P C 0.820 178.120 177.300 0.001 0.000 1.193 291 P CA 1.382 64.483 63.100 0.002 0.000 0.765 291 P CB 0.726 32.425 31.700 -0.001 0.000 0.823 292 G N 2.494 111.297 108.800 0.005 0.000 2.195 292 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 292 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 292 G C 1.094 175.997 174.900 0.005 0.000 0.984 292 G CA 0.222 45.325 45.100 0.004 0.000 0.633 292 G HN 0.766 nan 8.290 nan 0.000 0.525 293 G N -0.210 108.592 108.800 0.003 0.000 2.511 293 G HA2 0.421 4.381 3.960 0.000 0.000 0.217 293 G HA3 0.421 4.381 3.960 0.000 0.000 0.217 293 G C 0.708 175.609 174.900 0.002 0.000 1.133 293 G CA 0.734 45.833 45.100 -0.002 0.000 0.792 293 G HN 0.591 nan 8.290 nan 0.000 0.539 294 L N -0.079 121.152 121.223 0.013 0.000 2.334 294 L HA 0.786 5.126 4.340 0.000 0.000 0.276 294 L C 0.439 177.333 176.870 0.039 0.000 1.014 294 L CA -0.469 54.383 54.840 0.021 0.000 0.815 294 L CB 2.187 44.261 42.059 0.025 0.000 1.268 294 L HN 0.188 nan 8.230 nan 0.000 0.428 295 G N 0.587 109.414 108.800 0.045 0.000 2.320 295 G HA2 0.596 4.556 3.960 0.000 0.000 0.296 295 G HA3 0.596 4.556 3.960 0.000 0.000 0.296 295 G C -1.346 173.595 174.900 0.069 0.000 1.306 295 G CA 0.001 45.141 45.100 0.067 0.000 0.836 295 G HN 0.914 nan 8.290 nan 0.000 0.517 296 G N -1.954 106.898 108.800 0.086 0.000 2.405 296 G HA2 0.545 4.505 3.960 0.000 0.000 0.303 296 G HA3 0.545 4.505 3.960 0.000 0.000 0.303 296 G C 0.337 175.301 174.900 0.108 0.000 1.644 296 G CA 0.830 45.979 45.100 0.082 0.000 0.899 296 G HN 0.994 nan 8.290 nan 0.000 0.667 297 T N 0.862 115.436 114.554 0.033 0.000 2.674 297 T HA -0.119 4.231 4.350 0.000 0.000 0.265 297 T C 1.787 176.628 174.700 0.235 0.000 1.039 297 T CA 2.174 64.291 62.100 0.028 0.000 1.150 297 T CB -0.236 68.484 68.868 -0.246 0.000 0.864 297 T HN 0.483 nan 8.240 nan 0.000 0.427 298 Y N 1.246 121.689 120.300 0.239 0.000 2.517 298 Y HA 0.560 5.110 4.550 0.000 0.000 0.281 298 Y C 1.530 177.591 175.900 0.268 0.000 1.125 298 Y CA -1.180 57.083 58.100 0.271 0.000 1.283 298 Y CB -1.028 37.529 38.460 0.162 0.000 1.042 298 Y HN 0.125 nan 8.280 nan 0.000 0.547 299 A N 0.948 123.991 122.820 0.371 0.000 2.610 299 A HA 0.227 4.547 4.320 0.000 0.000 0.250 299 A C 1.627 179.428 177.584 0.361 0.000 0.978 299 A CA 1.026 53.240 52.037 0.294 0.000 0.827 299 A CB -0.925 18.231 19.000 0.259 0.000 0.867 299 A HN 1.026 nan 8.150 nan 0.000 0.495 300 G N 2.732 111.641 108.800 0.183 0.000 2.393 300 G HA2 -0.304 3.656 3.960 0.000 0.000 0.299 300 G HA3 -0.304 3.656 3.960 0.000 0.000 0.299 300 G C 0.255 175.390 174.900 0.391 0.000 0.990 300 G CA 0.420 45.584 45.100 0.107 0.000 1.118 300 G HN 1.388 nan 8.290 nan 0.000 0.513 301 N N 0.502 119.382 118.700 0.300 0.000 2.357 301 N HA 0.043 4.783 4.740 0.000 0.000 0.257 301 N C -0.314 175.296 175.510 0.167 0.000 1.250 301 N CA -0.492 52.714 53.050 0.260 0.000 0.862 301 N CB 0.867 39.457 38.487 0.172 0.000 1.066 301 N HN 0.076 nan 8.380 nan 0.000 0.468 302 P HA -0.181 nan 4.420 nan 0.000 0.217 302 P C 1.453 178.733 177.300 -0.032 0.000 1.162 302 P CA 1.583 64.606 63.100 -0.128 0.000 0.901 302 P CB 0.181 31.657 31.700 -0.375 0.000 0.793 303 I N -1.337 119.210 120.570 -0.038 0.000 2.315 303 I HA -0.233 3.937 4.170 0.000 0.000 0.248 303 I C 2.276 178.320 176.117 -0.121 0.000 1.117 303 I CA 1.442 62.696 61.300 -0.077 0.000 1.404 303 I CB -0.702 37.271 38.000 -0.045 0.000 1.071 303 I HN -0.078 nan 8.210 nan 0.000 0.419 304 A N -0.172 122.645 122.820 -0.006 0.000 1.929 304 A HA -0.184 4.137 4.320 0.000 0.000 0.216 304 A C 2.449 180.040 177.584 0.012 0.000 1.176 304 A CA 1.391 53.450 52.037 0.037 0.000 0.628 304 A CB -1.053 18.032 19.000 0.141 0.000 0.816 304 A HN 0.509 nan 8.150 nan 0.000 0.444 305 C N -0.766 118.558 119.300 0.041 0.000 2.413 305 C HA -0.110 4.350 4.460 0.000 0.000 0.277 305 C C 2.876 177.870 174.990 0.006 0.000 1.228 305 C CA 1.379 60.425 59.018 0.047 0.000 1.731 305 C CB -1.320 26.496 27.740 0.127 0.000 2.042 305 C HN 0.680 nan 8.230 nan 0.000 0.468 306 V N 0.656 120.560 119.914 -0.018 0.000 2.594 306 V HA -0.043 4.078 4.120 0.000 0.000 0.253 306 V C 2.348 178.387 176.094 -0.092 0.000 1.069 306 V CA 2.133 64.407 62.300 -0.043 0.000 1.082 306 V CB -1.379 30.414 31.823 -0.049 0.000 0.680 306 V HN 0.438 nan 8.190 nan 0.000 0.469 307 A N 0.848 123.570 122.820 -0.163 0.000 1.873 307 A HA 0.138 4.458 4.320 0.000 0.000 0.215 307 A C 2.538 180.085 177.584 -0.062 0.000 1.186 307 A CA 2.226 54.139 52.037 -0.206 0.000 0.616 307 A CB -1.137 17.601 19.000 -0.438 0.000 0.823 307 A HN 0.957 nan 8.150 nan 0.000 0.442 308 A N -0.156 122.651 122.820 -0.021 0.000 1.877 308 A HA -0.068 4.253 4.320 0.000 0.000 0.216 308 A C 2.180 179.749 177.584 -0.025 0.000 1.186 308 A CA 1.535 53.572 52.037 -0.000 0.000 0.620 308 A CB -0.694 18.314 19.000 0.014 0.000 0.822 308 A HN 0.469 nan 8.150 nan 0.000 0.443 309 L N -0.997 120.209 121.223 -0.027 0.000 2.042 309 L HA -0.223 4.117 4.340 0.000 0.000 0.210 309 L C 2.689 179.544 176.870 -0.026 0.000 1.076 309 L CA 1.829 56.654 54.840 -0.026 0.000 0.749 309 L CB -0.440 41.611 42.059 -0.012 0.000 0.893 309 L HN 0.409 nan 8.230 nan 0.000 0.432 310 E N -0.176 120.004 120.200 -0.032 0.000 2.150 310 E HA -0.142 4.208 4.350 0.000 0.000 0.193 310 E C 2.113 178.686 176.600 -0.044 0.000 0.985 310 E CA 0.851 57.228 56.400 -0.038 0.000 0.814 310 E CB -0.081 29.591 29.700 -0.047 0.000 0.752 310 E HN 0.180 nan 8.360 nan 0.000 0.466 311 V N 0.513 120.415 119.914 -0.020 0.000 2.343 311 V HA -0.246 3.874 4.120 0.000 0.000 0.247 311 V C 2.333 178.500 176.094 0.122 0.000 1.051 311 V CA 1.592 63.909 62.300 0.029 0.000 1.036 311 V CB -0.418 31.451 31.823 0.076 0.000 0.654 311 V HN 0.310 nan 8.190 nan 0.000 0.451 312 L N -0.702 120.546 121.223 0.042 0.000 2.083 312 L HA -0.190 4.150 4.340 0.000 0.000 0.209 312 L C 2.542 179.446 176.870 0.056 0.000 1.083 312 L CA 1.607 56.460 54.840 0.021 0.000 0.752 312 L CB -0.574 41.446 42.059 -0.065 0.000 0.899 312 L HN 0.282 nan 8.230 nan 0.000 0.433 313 K N -0.389 120.022 120.400 0.018 0.000 2.057 313 K HA -0.117 4.203 4.320 0.000 0.000 0.206 313 K C 2.050 178.651 176.600 0.002 0.000 1.050 313 K CA 1.058 57.349 56.287 0.007 0.000 0.935 313 K CB -0.189 32.304 32.500 -0.010 0.000 0.715 313 K HN 0.062 nan 8.250 nan 0.000 0.439 314 V N 0.827 120.716 119.914 -0.042 0.000 2.407 314 V HA -0.231 3.889 4.120 0.000 0.000 0.248 314 V C 1.880 177.914 176.094 -0.100 0.000 1.055 314 V CA 1.657 63.876 62.300 -0.135 0.000 1.049 314 V CB -0.501 31.094 31.823 -0.380 0.000 0.662 314 V HN 0.190 nan 8.190 nan 0.000 0.455 315 F N 0.449 120.335 119.950 -0.107 0.000 2.171 315 F HA -0.160 4.368 4.527 0.000 0.000 0.300 315 F C 2.436 178.199 175.800 -0.061 0.000 1.090 315 F CA 1.997 59.947 58.000 -0.085 0.000 1.293 315 F CB -0.132 38.809 39.000 -0.098 0.000 1.013 315 F HN 0.191 nan 8.300 nan 0.000 0.486 316 E N 0.098 120.372 120.200 0.122 0.000 2.051 316 E HA -0.161 4.190 4.350 0.000 0.000 0.189 316 E C 2.051 178.666 176.600 0.024 0.000 0.979 316 E CA 1.347 57.783 56.400 0.060 0.000 0.803 316 E CB -0.221 29.501 29.700 0.038 0.000 0.761 316 E HN 0.422 nan 8.360 nan 0.000 0.451 317 Q N 0.061 119.867 119.800 0.009 0.000 2.046 317 Q HA -0.110 4.231 4.340 0.000 0.000 0.200 317 Q C 1.733 177.728 176.000 -0.009 0.000 0.975 317 Q CA 1.580 57.383 55.803 0.000 0.000 0.836 317 Q CB -0.068 28.671 28.738 0.000 0.000 0.896 317 Q HN 0.356 nan 8.270 nan 0.000 0.428 318 E N 0.414 120.594 120.200 -0.032 0.000 2.489 318 E HA -0.020 4.330 4.350 0.000 0.000 0.193 318 E C -0.206 176.361 176.600 -0.056 0.000 1.057 318 E CA -0.201 56.174 56.400 -0.043 0.000 0.866 318 E CB 0.097 29.763 29.700 -0.056 0.000 0.916 318 E HN 0.238 nan 8.360 nan 0.000 0.500 319 N N 0.613 119.292 118.700 -0.036 0.000 2.735 319 N HA -0.213 4.528 4.740 0.000 0.000 0.248 319 N C 0.304 175.788 175.510 -0.043 0.000 1.083 319 N CA 0.240 53.280 53.050 -0.016 0.000 0.703 319 N CB -1.378 37.103 38.487 -0.010 0.000 1.005 319 N HN 0.244 nan 8.380 nan 0.000 0.550 320 L N -0.506 120.640 121.223 -0.128 0.000 2.187 320 L HA -0.176 4.165 4.340 0.000 0.000 0.213 320 L C 2.206 179.064 176.870 -0.019 0.000 1.100 320 L CA 1.027 55.726 54.840 -0.235 0.000 0.765 320 L CB -0.339 41.209 42.059 -0.852 0.000 0.904 320 L HN 0.392 nan 8.230 nan 0.000 0.437 321 L N -0.590 120.719 121.223 0.144 0.000 2.027 321 L HA -0.230 4.111 4.340 0.000 0.000 0.206 321 L C 2.727 179.630 176.870 0.055 0.000 1.074 321 L CA 1.147 56.074 54.840 0.146 0.000 0.745 321 L CB -0.399 41.733 42.059 0.122 0.000 0.898 321 L HN 0.277 nan 8.230 nan 0.000 0.433 322 Q N 0.755 120.574 119.800 0.031 0.000 2.084 322 Q HA -0.200 4.141 4.340 0.000 0.000 0.202 322 Q C 2.071 178.071 176.000 0.000 0.000 0.978 322 Q CA 1.725 57.536 55.803 0.012 0.000 0.844 322 Q CB -0.034 28.708 28.738 0.008 0.000 0.898 322 Q HN 0.275 nan 8.270 nan 0.000 0.426 323 K N -0.339 120.052 120.400 -0.014 0.000 2.152 323 K HA -0.104 4.217 4.320 0.000 0.000 0.206 323 K C 2.009 178.595 176.600 -0.025 0.000 1.048 323 K CA 0.980 57.251 56.287 -0.027 0.000 0.933 323 K CB -0.255 32.214 32.500 -0.052 0.000 0.721 323 K HN 0.292 nan 8.250 nan 0.000 0.447 324 A N 2.306 125.118 122.820 -0.014 0.000 1.877 324 A HA -0.211 4.109 4.320 0.000 0.000 0.216 324 A C 1.844 179.424 177.584 -0.007 0.000 1.186 324 A CA 1.648 53.681 52.037 -0.007 0.000 0.620 324 A CB -0.492 18.524 19.000 0.026 0.000 0.822 324 A HN 0.264 nan 8.150 nan 0.000 0.443 325 N N 0.546 119.246 118.700 0.001 0.000 2.120 325 N HA -0.140 4.600 4.740 0.000 0.000 0.188 325 N C 1.051 176.561 175.510 -0.000 0.000 1.024 325 N CA 1.658 54.709 53.050 0.002 0.000 0.852 325 N CB -0.474 38.016 38.487 0.006 0.000 1.003 325 N HN 0.482 nan 8.380 nan 0.000 0.424 326 D N 0.988 121.386 120.400 -0.003 0.000 2.144 326 D HA -0.091 4.550 4.640 0.000 0.000 0.200 326 D C 2.121 178.417 176.300 -0.006 0.000 0.978 326 D CA 0.261 54.260 54.000 -0.003 0.000 0.833 326 D CB -0.333 40.464 40.800 -0.004 0.000 0.961 326 D HN 0.139 nan 8.370 nan 0.000 0.470 327 L N 1.292 122.505 121.223 -0.016 0.000 2.017 327 L HA 0.003 4.343 4.340 0.000 0.000 0.208 327 L C 2.229 179.087 176.870 -0.020 0.000 1.073 327 L CA 2.181 57.005 54.840 -0.027 0.000 0.745 327 L CB -1.036 40.993 42.059 -0.050 0.000 0.894 327 L HN 0.052 nan 8.230 nan 0.000 0.432 328 G N -1.379 107.412 108.800 -0.015 0.000 2.442 328 G HA2 -0.361 3.600 3.960 0.000 0.000 0.219 328 G HA3 -0.361 3.600 3.960 0.000 0.000 0.219 328 G C 1.516 176.421 174.900 0.009 0.000 1.141 328 G CA 0.950 46.049 45.100 -0.002 0.000 0.763 328 G HN 0.478 nan 8.290 nan 0.000 0.554 329 Q N 0.635 120.440 119.800 0.008 0.000 2.049 329 Q HA 0.040 4.381 4.340 0.000 0.000 0.198 329 Q C 2.524 178.533 176.000 0.015 0.000 0.971 329 Q CA 1.532 57.343 55.803 0.013 0.000 0.833 329 Q CB -0.272 28.473 28.738 0.011 0.000 0.896 329 Q HN 0.475 nan 8.270 nan 0.000 0.434 330 K N -0.211 120.196 120.400 0.012 0.000 2.103 330 K HA -0.123 4.197 4.320 0.000 0.000 0.207 330 K C 2.134 178.749 176.600 0.026 0.000 1.048 330 K CA 1.348 57.646 56.287 0.018 0.000 0.930 330 K CB -0.231 32.279 32.500 0.017 0.000 0.716 330 K HN 0.231 nan 8.250 nan 0.000 0.444 331 L N 1.051 122.288 121.223 0.023 0.000 2.005 331 L HA -0.200 4.140 4.340 0.000 0.000 0.207 331 L C 2.417 179.307 176.870 0.034 0.000 1.072 331 L CA 1.433 56.294 54.840 0.035 0.000 0.744 331 L CB -0.370 41.700 42.059 0.019 0.000 0.895 331 L HN 0.132 nan 8.230 nan 0.000 0.433 332 K N -0.102 120.315 120.400 0.028 0.000 2.032 332 K HA -0.197 4.123 4.320 0.000 0.000 0.209 332 K C 1.793 178.406 176.600 0.021 0.000 1.048 332 K CA 1.702 58.005 56.287 0.027 0.000 0.927 332 K CB -0.187 32.331 32.500 0.030 0.000 0.712 332 K HN 0.286 nan 8.250 nan 0.000 0.441 333 D N -0.092 120.320 120.400 0.021 0.000 2.092 333 D HA -0.140 4.500 4.640 0.000 0.000 0.193 333 D C 1.966 178.275 176.300 0.014 0.000 0.994 333 D CA 1.568 55.578 54.000 0.017 0.000 0.828 333 D CB -0.540 40.270 40.800 0.017 0.000 0.963 333 D HN 0.380 nan 8.370 nan 0.000 0.450 334 G N 0.602 109.413 108.800 0.019 0.000 2.432 334 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 334 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 334 G C 1.828 176.728 174.900 -0.001 0.000 1.135 334 G CA 0.291 45.401 45.100 0.017 0.000 0.767 334 G HN 0.246 nan 8.290 nan 0.000 0.550 335 L N -0.306 120.915 121.223 -0.003 0.000 2.131 335 L HA 0.133 4.473 4.340 0.000 0.000 0.206 335 L C 2.811 179.655 176.870 -0.045 0.000 1.087 335 L CA 0.241 55.059 54.840 -0.036 0.000 0.767 335 L CB -0.304 41.745 42.059 -0.017 0.000 0.917 335 L HN 0.154 nan 8.230 nan 0.000 0.441 336 L N -0.316 120.899 121.223 -0.013 0.000 2.083 336 L HA -0.191 4.149 4.340 0.000 0.000 0.209 336 L C 2.882 179.747 176.870 -0.009 0.000 1.083 336 L CA 1.051 55.888 54.840 -0.004 0.000 0.752 336 L CB -0.658 41.408 42.059 0.011 0.000 0.899 336 L HN 0.253 nan 8.230 nan 0.000 0.433 337 A N 0.657 123.473 122.820 -0.008 0.000 1.845 337 A HA -0.212 4.108 4.320 0.000 0.000 0.215 337 A C 2.160 179.740 177.584 -0.006 0.000 1.195 337 A CA 1.700 53.735 52.037 -0.003 0.000 0.616 337 A CB -0.756 18.245 19.000 0.003 0.000 0.832 337 A HN 0.345 nan 8.150 nan 0.000 0.443 338 I N -0.052 120.500 120.570 -0.029 0.000 2.335 338 I HA -0.294 3.876 4.170 0.000 0.000 0.251 338 I C 2.851 178.952 176.117 -0.026 0.000 1.129 338 I CA 0.959 62.238 61.300 -0.035 0.000 1.402 338 I CB -0.332 37.568 38.000 -0.167 0.000 1.069 338 I HN 0.375 nan 8.210 nan 0.000 0.424 339 A N 0.462 123.241 122.820 -0.068 0.000 2.019 339 A HA -0.203 4.117 4.320 0.000 0.000 0.219 339 A C 2.191 179.782 177.584 0.012 0.000 1.164 339 A CA 1.461 53.474 52.037 -0.039 0.000 0.644 339 A CB -0.478 18.506 19.000 -0.026 0.000 0.805 339 A HN 0.462 nan 8.150 nan 0.000 0.449 340 E N -0.599 119.604 120.200 0.005 0.000 2.150 340 E HA -0.182 4.169 4.350 0.000 0.000 0.193 340 E C 1.925 178.508 176.600 -0.029 0.000 0.985 340 E CA 1.303 57.702 56.400 -0.003 0.000 0.814 340 E CB -0.080 29.618 29.700 -0.004 0.000 0.752 340 E HN 0.679 nan 8.360 nan 0.000 0.466 341 K N 0.233 120.603 120.400 -0.050 0.000 2.400 341 K HA -0.020 4.300 4.320 0.000 0.000 0.194 341 K C -0.058 176.276 176.600 -0.442 0.000 1.033 341 K CA 0.408 56.568 56.287 -0.212 0.000 1.021 341 K CB 0.440 32.805 32.500 -0.224 0.000 0.808 341 K HN 0.094 nan 8.250 nan 0.000 0.505 342 H N 0.164 119.232 119.070 -0.004 0.000 2.953 342 H HA 0.167 4.723 4.556 0.000 0.000 0.290 342 H C -2.392 172.960 175.328 0.040 0.000 1.113 342 H CA -1.883 54.188 56.048 0.037 0.000 1.454 342 H CB 1.959 31.751 29.762 0.050 0.000 1.525 342 H HN 0.009 nan 8.280 nan 0.000 0.505 343 P HA -0.117 nan 4.420 nan 0.000 0.225 343 P C 1.133 178.544 177.300 0.184 0.000 1.148 343 P CA 0.891 64.065 63.100 0.124 0.000 0.779 343 P CB 0.529 32.280 31.700 0.084 0.000 0.780 344 E N -0.304 120.030 120.200 0.224 0.000 2.160 344 E HA -0.101 4.249 4.350 0.000 0.000 0.195 344 E C 0.727 177.479 176.600 0.253 0.000 0.991 344 E CA 0.622 57.174 56.400 0.254 0.000 0.810 344 E CB -0.769 29.101 29.700 0.283 0.000 0.742 344 E HN 0.329 nan 8.360 nan 0.000 0.466 345 I N 1.250 121.936 120.570 0.193 0.000 2.349 345 I HA 0.039 4.209 4.170 0.000 0.000 0.302 345 I C 1.313 177.554 176.117 0.206 0.000 1.180 345 I CA -0.108 61.267 61.300 0.124 0.000 1.405 345 I CB 0.512 38.495 38.000 -0.029 0.000 1.474 345 I HN 0.064 nan 8.210 nan 0.000 0.632 346 G N 3.726 112.750 108.800 0.374 0.000 2.920 346 G HA2 -0.045 3.915 3.960 0.000 0.000 0.208 346 G HA3 -0.045 3.915 3.960 0.000 0.000 0.208 346 G C 0.062 175.199 174.900 0.396 0.000 1.159 346 G CA 0.273 45.710 45.100 0.561 0.000 0.784 346 G HN 0.578 nan 8.290 nan 0.000 0.535 347 D N -1.360 119.187 120.400 0.245 0.000 2.745 347 D HA 0.345 4.985 4.640 0.000 0.000 0.221 347 D C -1.386 174.977 176.300 0.104 0.000 1.237 347 D CA -0.373 53.731 54.000 0.173 0.000 0.781 347 D CB 1.872 42.794 40.800 0.203 0.000 1.575 347 D HN -0.133 nan 8.370 nan 0.000 0.482 348 V N 4.051 124.019 119.914 0.090 0.000 2.419 348 V HA 0.646 4.766 4.120 0.000 0.000 0.287 348 V C -0.133 176.008 176.094 0.079 0.000 1.017 348 V CA -0.601 61.737 62.300 0.064 0.000 0.844 348 V CB 1.237 33.086 31.823 0.044 0.000 1.011 348 V HN 0.628 nan 8.190 nan 0.000 0.429 349 R N 2.976 123.529 120.500 0.089 0.000 2.869 349 R HA 1.007 5.347 4.340 0.000 0.000 0.263 349 R C -0.219 176.147 176.300 0.110 0.000 1.066 349 R CA -0.765 55.397 56.100 0.104 0.000 0.960 349 R CB 2.422 32.806 30.300 0.139 0.000 1.221 349 R HN 1.047 nan 8.270 nan 0.000 0.474 350 G N 0.334 109.193 108.800 0.098 0.000 2.318 350 G HA2 0.213 4.173 3.960 0.000 0.000 0.302 350 G HA3 0.213 4.173 3.960 0.000 0.000 0.302 350 G C -1.723 173.200 174.900 0.039 0.000 1.633 350 G CA -1.065 44.082 45.100 0.079 0.000 0.965 350 G HN 0.378 nan 8.290 nan 0.000 0.698 351 L N 2.007 123.231 121.223 0.003 0.000 2.307 351 L HA 0.623 4.963 4.340 0.000 0.000 0.284 351 L C 1.512 178.369 176.870 -0.021 0.000 1.023 351 L CA 0.544 55.380 54.840 -0.006 0.000 0.810 351 L CB 1.185 43.233 42.059 -0.018 0.000 1.231 351 L HN 1.808 nan 8.230 nan 0.000 0.423 352 G N 3.126 111.921 108.800 -0.008 0.000 2.629 352 G HA2 -0.391 3.569 3.960 0.000 0.000 0.313 352 G HA3 -0.391 3.569 3.960 0.000 0.000 0.313 352 G C 0.625 175.519 174.900 -0.011 0.000 1.217 352 G CA 0.487 45.580 45.100 -0.011 0.000 0.994 352 G HN 0.891 nan 8.290 nan 0.000 0.549 353 A N -0.616 122.192 122.820 -0.021 0.000 2.379 353 A HA 0.670 4.990 4.320 0.000 0.000 0.236 353 A C 1.294 178.874 177.584 -0.006 0.000 1.272 353 A CA 1.108 53.132 52.037 -0.021 0.000 0.886 353 A CB -0.028 18.951 19.000 -0.035 0.000 0.962 353 A HN 0.830 nan 8.150 nan 0.000 0.504 354 M N 2.104 121.682 119.600 -0.038 0.000 3.176 354 M HA 0.301 4.782 4.480 0.000 0.000 0.284 354 M C -1.366 175.001 176.300 0.112 0.000 1.392 354 M CA -0.057 55.181 55.300 -0.104 0.000 1.520 354 M CB -0.322 32.053 32.600 -0.376 0.000 1.100 354 M HN 0.065 nan 8.290 nan 0.000 0.555 355 I N 2.389 123.130 120.570 0.286 0.000 2.437 355 I HA 0.762 4.933 4.170 0.000 0.000 0.298 355 I C 0.068 176.329 176.117 0.240 0.000 0.984 355 I CA -0.631 60.816 61.300 0.246 0.000 1.214 355 I CB 1.122 39.183 38.000 0.101 0.000 1.365 355 I HN 0.592 nan 8.210 nan 0.000 0.469 356 A N 6.724 129.626 122.820 0.136 0.000 2.609 356 A HA 0.896 5.216 4.320 0.000 0.000 0.291 356 A C -1.045 176.526 177.584 -0.022 0.000 1.096 356 A CA -0.552 51.452 52.037 -0.055 0.000 0.684 356 A CB 2.159 21.026 19.000 -0.221 0.000 1.282 356 A HN 0.683 nan 8.150 nan 0.000 0.412 357 I N -1.949 118.584 120.570 -0.062 0.000 2.730 357 I HA 0.827 4.997 4.170 0.000 0.000 0.298 357 I C -0.683 175.388 176.117 -0.076 0.000 1.089 357 I CA -0.547 60.735 61.300 -0.030 0.000 1.041 357 I CB 2.215 40.206 38.000 -0.014 0.000 1.235 357 I HN 0.748 nan 8.210 nan 0.000 0.423 358 E N 5.452 125.598 120.200 -0.090 0.000 2.187 358 E HA 0.595 4.946 4.350 0.000 0.000 0.268 358 E C -1.668 174.696 176.600 -0.393 0.000 0.896 358 E CA -0.828 55.420 56.400 -0.253 0.000 0.766 358 E CB 1.983 31.529 29.700 -0.257 0.000 1.142 358 E HN 0.677 nan 8.360 nan 0.000 0.408 359 L N 4.797 125.782 121.223 -0.398 0.000 2.309 359 L HA 0.501 4.841 4.340 0.000 0.000 0.282 359 L C -0.799 175.812 176.870 -0.432 0.000 1.036 359 L CA -0.704 53.983 54.840 -0.256 0.000 0.806 359 L CB 0.701 42.743 42.059 -0.029 0.000 1.220 359 L HN 0.548 nan 8.230 nan 0.000 0.429 360 F N 0.400 120.427 119.950 0.128 0.000 2.529 360 F HA 0.271 4.799 4.527 0.000 0.000 0.320 360 F C 0.449 176.310 175.800 0.102 0.000 1.118 360 F CA -0.795 57.275 58.000 0.118 0.000 0.915 360 F CB 1.793 40.888 39.000 0.157 0.000 1.161 360 F HN 0.460 nan 8.300 nan 0.000 0.445 361 E N 2.470 122.826 120.200 0.261 0.000 2.383 361 E HA 0.003 4.353 4.350 0.000 0.000 0.257 361 E C -0.756 175.933 176.600 0.149 0.000 1.079 361 E CA 0.334 56.832 56.400 0.162 0.000 0.934 361 E CB 0.019 29.788 29.700 0.115 0.000 0.978 361 E HN 0.703 nan 8.360 nan 0.000 0.462 362 D N 3.485 123.964 120.400 0.131 0.000 2.800 362 D HA -0.187 4.454 4.640 0.000 0.000 0.232 362 D C 0.740 177.097 176.300 0.096 0.000 1.137 362 D CA 1.211 55.268 54.000 0.095 0.000 0.718 362 D CB -1.342 39.493 40.800 0.057 0.000 1.084 362 D HN 0.870 nan 8.370 nan 0.000 0.432 363 G N 0.343 109.244 108.800 0.168 0.000 2.230 363 G HA2 -0.396 3.564 3.960 0.000 0.000 0.270 363 G HA3 -0.396 3.564 3.960 0.000 0.000 0.270 363 G C 0.185 175.107 174.900 0.037 0.000 0.987 363 G CA 0.577 45.777 45.100 0.166 0.000 0.664 363 G HN 0.625 nan 8.290 nan 0.000 0.539 364 D N -0.065 120.353 120.400 0.030 0.000 2.367 364 D HA 0.262 4.902 4.640 0.000 0.000 0.255 364 D C 1.521 177.743 176.300 -0.129 0.000 1.300 364 D CA -0.316 53.636 54.000 -0.080 0.000 0.959 364 D CB -0.527 40.259 40.800 -0.024 0.000 1.064 364 D HN 0.538 nan 8.370 nan 0.000 0.509 365 H N 2.365 121.082 119.070 -0.588 0.000 2.538 365 H HA -0.140 4.416 4.556 0.000 0.000 0.295 365 H C 0.902 175.934 175.328 -0.492 0.000 1.095 365 H CA 0.398 55.780 56.048 -1.110 0.000 1.216 365 H CB 0.422 29.631 29.762 -0.923 0.000 1.355 365 H HN 0.410 nan 8.280 nan 0.000 0.567 366 N N 0.740 119.372 118.700 -0.113 0.000 2.373 366 N HA -0.017 4.723 4.740 0.000 0.000 0.181 366 N C -0.028 175.496 175.510 0.023 0.000 1.082 366 N CA 0.557 53.581 53.050 -0.043 0.000 0.885 366 N CB 0.445 38.903 38.487 -0.049 0.000 0.977 366 N HN 0.339 nan 8.380 nan 0.000 0.462 367 K N 1.661 122.120 120.400 0.099 0.000 2.432 367 K HA 0.311 4.631 4.320 0.000 0.000 0.226 367 K C -2.655 174.090 176.600 0.241 0.000 1.057 367 K CA -1.625 54.739 56.287 0.128 0.000 1.034 367 K CB 1.348 33.908 32.500 0.101 0.000 1.561 367 K HN -0.123 nan 8.250 nan 0.000 0.492 368 P HA -0.094 nan 4.420 nan 0.000 0.260 368 P C -0.657 176.712 177.300 0.117 0.000 1.207 368 P CA 0.086 63.296 63.100 0.183 0.000 0.780 368 P CB 0.299 32.061 31.700 0.104 0.000 0.789 369 D N 3.614 124.063 120.400 0.082 0.000 2.517 369 D HA 0.211 4.852 4.640 0.000 0.000 0.220 369 D C 1.201 177.524 176.300 0.038 0.000 1.158 369 D CA -0.133 53.906 54.000 0.064 0.000 0.992 369 D CB 0.087 40.930 40.800 0.071 0.000 1.058 369 D HN 0.221 nan 8.370 nan 0.000 0.516 370 A N 4.097 126.960 122.820 0.070 0.000 1.898 370 A HA -0.114 4.207 4.320 0.000 0.000 0.214 370 A C 2.051 179.645 177.584 0.016 0.000 1.183 370 A CA 0.845 52.928 52.037 0.076 0.000 0.622 370 A CB -0.116 18.982 19.000 0.163 0.000 0.824 370 A HN 0.458 nan 8.150 nan 0.000 0.444 371 K N -0.724 119.680 120.400 0.008 0.000 2.113 371 K HA -0.170 4.150 4.320 0.000 0.000 0.208 371 K C 1.870 178.442 176.600 -0.046 0.000 1.047 371 K CA 1.528 57.802 56.287 -0.023 0.000 0.928 371 K CB -0.392 32.100 32.500 -0.014 0.000 0.716 371 K HN 0.413 nan 8.250 nan 0.000 0.446 372 L N 1.219 122.417 121.223 -0.042 0.000 2.109 372 L HA -0.113 4.228 4.340 0.000 0.000 0.207 372 L C 1.995 178.783 176.870 -0.136 0.000 1.086 372 L CA 1.843 56.631 54.840 -0.088 0.000 0.760 372 L CB -0.648 41.377 42.059 -0.056 0.000 0.910 372 L HN 0.063 nan 8.230 nan 0.000 0.437 373 T N 0.039 114.540 114.554 -0.087 0.000 2.684 373 T HA -0.182 4.168 4.350 0.000 0.000 0.267 373 T C 1.923 176.561 174.700 -0.103 0.000 1.036 373 T CA 1.509 63.555 62.100 -0.090 0.000 1.148 373 T CB -0.584 68.258 68.868 -0.042 0.000 0.863 373 T HN 0.528 nan 8.240 nan 0.000 0.436 374 A N 1.221 123.990 122.820 -0.086 0.000 1.902 374 A HA -0.150 4.170 4.320 0.000 0.000 0.217 374 A C 2.222 179.742 177.584 -0.107 0.000 1.181 374 A CA 1.922 53.902 52.037 -0.094 0.000 0.623 374 A CB -0.663 18.283 19.000 -0.090 0.000 0.818 374 A HN 0.602 nan 8.150 nan 0.000 0.443 375 E N -0.412 119.717 120.200 -0.118 0.000 2.085 375 E HA -0.186 4.165 4.350 0.000 0.000 0.194 375 E C 1.852 178.354 176.600 -0.164 0.000 0.994 375 E CA 1.315 57.638 56.400 -0.129 0.000 0.801 375 E CB -0.136 29.483 29.700 -0.135 0.000 0.743 375 E HN 0.503 nan 8.360 nan 0.000 0.453 376 I N 0.809 121.240 120.570 -0.233 0.000 2.226 376 I HA -0.226 3.944 4.170 0.000 0.000 0.245 376 I C 2.487 178.518 176.117 -0.144 0.000 1.100 376 I CA 0.825 61.958 61.300 -0.278 0.000 1.374 376 I CB -1.099 36.649 38.000 -0.421 0.000 1.057 376 I HN 0.098 nan 8.210 nan 0.000 0.413 377 V N 1.340 121.195 119.914 -0.098 0.000 2.295 377 V HA -0.269 3.851 4.120 0.000 0.000 0.246 377 V C 2.803 178.899 176.094 0.003 0.000 1.049 377 V CA 1.918 64.201 62.300 -0.029 0.000 1.024 377 V CB -1.055 30.743 31.823 -0.042 0.000 0.648 377 V HN 0.468 nan 8.190 nan 0.000 0.447 378 A N -0.421 122.376 122.820 -0.037 0.000 1.930 378 A HA -0.198 4.122 4.320 0.000 0.000 0.217 378 A C 2.364 179.938 177.584 -0.018 0.000 1.175 378 A CA 1.674 53.701 52.037 -0.017 0.000 0.627 378 A CB -0.459 18.515 19.000 -0.044 0.000 0.815 378 A HN 0.497 nan 8.150 nan 0.000 0.443 379 R N -0.587 119.881 120.500 -0.054 0.000 2.075 379 R HA -0.043 4.298 4.340 0.000 0.000 0.232 379 R C 2.494 178.765 176.300 -0.047 0.000 1.126 379 R CA 1.140 57.205 56.100 -0.058 0.000 0.963 379 R CB -0.422 29.821 30.300 -0.094 0.000 0.858 379 R HN 0.507 nan 8.270 nan 0.000 0.435 380 A N 1.201 123.991 122.820 -0.050 0.000 1.902 380 A HA -0.208 4.112 4.320 0.000 0.000 0.217 380 A C 2.118 179.686 177.584 -0.027 0.000 1.181 380 A CA 1.410 53.415 52.037 -0.052 0.000 0.623 380 A CB -0.526 18.442 19.000 -0.054 0.000 0.818 380 A HN 0.240 nan 8.150 nan 0.000 0.443 381 R N -0.378 120.137 120.500 0.024 0.000 2.091 381 R HA -0.186 4.154 4.340 0.000 0.000 0.238 381 R C 1.212 177.555 176.300 0.071 0.000 1.136 381 R CA 1.934 58.076 56.100 0.071 0.000 0.959 381 R CB -0.414 29.976 30.300 0.150 0.000 0.856 381 R HN 0.421 nan 8.270 nan 0.000 0.437 382 D N 0.365 120.782 120.400 0.029 0.000 2.218 382 D HA -0.102 4.539 4.640 0.000 0.000 0.204 382 D C 1.032 177.312 176.300 -0.034 0.000 0.976 382 D CA 1.190 55.193 54.000 0.006 0.000 0.853 382 D CB 0.072 40.868 40.800 -0.007 0.000 0.939 382 D HN 0.291 nan 8.370 nan 0.000 0.481 383 K N -0.607 119.764 120.400 -0.048 0.000 2.417 383 K HA 0.234 4.554 4.320 0.000 0.000 0.196 383 K C 0.917 177.447 176.600 -0.117 0.000 1.023 383 K CA 0.321 56.560 56.287 -0.080 0.000 1.122 383 K CB 0.894 33.347 32.500 -0.077 0.000 0.850 383 K HN 0.086 nan 8.250 nan 0.000 0.521 384 G N 1.725 110.457 108.800 -0.113 0.000 2.141 384 G HA2 -0.238 3.723 3.960 0.000 0.000 0.242 384 G HA3 -0.238 3.723 3.960 0.000 0.000 0.242 384 G C -0.406 174.444 174.900 -0.084 0.000 0.982 384 G CA -0.130 44.865 45.100 -0.176 0.000 0.662 384 G HN 0.225 nan 8.290 nan 0.000 0.527 385 L N 1.635 122.806 121.223 -0.086 0.000 2.313 385 L HA 0.735 5.075 4.340 0.000 0.000 0.283 385 L C -0.072 176.727 176.870 -0.118 0.000 1.013 385 L CA -1.329 53.414 54.840 -0.162 0.000 0.816 385 L CB 0.959 42.843 42.059 -0.292 0.000 1.236 385 L HN 0.056 nan 8.230 nan 0.000 0.419 386 I N 6.875 127.371 120.570 -0.124 0.000 2.301 386 I HA 0.315 4.485 4.170 0.000 0.000 0.292 386 I C -0.054 176.036 176.117 -0.044 0.000 1.046 386 I CA -0.045 61.123 61.300 -0.221 0.000 1.282 386 I CB 0.565 38.394 38.000 -0.286 0.000 1.409 386 I HN 0.593 nan 8.210 nan 0.000 0.484 387 L N 6.632 127.873 121.223 0.029 0.000 2.279 387 L HA 0.669 5.009 4.340 0.000 0.000 0.262 387 L C -0.595 176.363 176.870 0.148 0.000 1.019 387 L CA -0.931 53.973 54.840 0.106 0.000 0.823 387 L CB 2.645 44.748 42.059 0.074 0.000 1.358 387 L HN 0.311 nan 8.230 nan 0.000 0.432 388 L N 0.139 121.396 121.223 0.056 0.000 2.422 388 L HA 0.498 4.838 4.340 0.000 0.000 0.264 388 L C -0.326 176.498 176.870 -0.076 0.000 0.984 388 L CA -0.307 54.533 54.840 -0.001 0.000 0.819 388 L CB 2.444 44.491 42.059 -0.020 0.000 1.330 388 L HN 0.763 nan 8.230 nan 0.000 0.410 389 S N 0.618 116.268 115.700 -0.084 0.000 2.768 389 S HA 0.897 5.368 4.470 0.000 0.000 0.300 389 S C -0.228 174.296 174.600 -0.126 0.000 1.122 389 S CA -0.299 57.835 58.200 -0.109 0.000 0.995 389 S CB 2.122 65.285 63.200 -0.061 0.000 1.195 389 S HN 0.977 nan 8.310 nan 0.000 0.547 390 C N -2.786 116.432 119.300 -0.136 0.000 3.271 390 C HA 0.889 5.349 4.460 0.000 0.000 0.353 390 C C 0.177 175.051 174.990 -0.193 0.000 1.510 390 C CA -0.146 58.785 59.018 -0.146 0.000 1.149 390 C CB -0.014 27.603 27.740 -0.205 0.000 1.713 390 C HN 2.715 nan 8.230 nan 0.000 0.421 391 G N 0.727 109.388 108.800 -0.232 0.000 2.712 391 G HA2 0.192 4.152 3.960 0.000 0.000 0.686 391 G HA3 0.192 4.152 3.960 0.000 0.000 0.686 391 G C -1.640 172.990 174.900 -0.451 0.000 1.181 391 G CA 0.039 44.967 45.100 -0.288 0.000 0.762 391 G HN 0.936 nan 8.290 nan 0.000 0.641 392 P HA -0.128 nan 4.420 nan 0.000 0.219 392 P C 0.780 177.326 177.300 -1.256 0.000 1.146 392 P CA 1.696 64.293 63.100 -0.838 0.000 0.808 392 P CB -0.032 31.149 31.700 -0.865 0.000 0.779 393 Y N -2.650 117.318 120.300 -0.554 0.000 2.555 393 Y HA 0.224 4.774 4.550 0.001 0.000 0.259 393 Y C 0.353 176.046 175.900 -0.345 0.000 1.179 393 Y CA -0.771 57.055 58.100 -0.457 0.000 1.230 393 Y CB -0.667 37.732 38.460 -0.103 0.000 1.146 393 Y HN -0.209 nan 8.280 nan 0.000 0.526 394 Y N 0.067 120.362 120.300 -0.009 0.000 3.978 394 Y HA -0.340 4.210 4.550 0.000 0.000 0.219 394 Y C 0.497 176.369 175.900 -0.046 0.000 1.153 394 Y CA 0.539 58.610 58.100 -0.049 0.000 1.718 394 Y CB -2.430 35.998 38.460 -0.053 0.000 1.541 394 Y HN 0.472 nan 8.280 nan 0.000 0.640 395 N N -0.780 117.933 118.700 0.022 0.000 2.328 395 N HA 0.324 5.065 4.740 0.000 0.000 0.247 395 N C -0.822 174.612 175.510 -0.126 0.000 1.165 395 N CA 0.038 53.065 53.050 -0.039 0.000 0.873 395 N CB 0.483 38.936 38.487 -0.058 0.000 1.125 395 N HN 0.176 nan 8.380 nan 0.000 0.513 396 V N 1.302 121.137 119.914 -0.132 0.000 2.407 396 V HA 0.392 4.513 4.120 0.000 0.000 0.291 396 V C -0.054 175.920 176.094 -0.199 0.000 1.018 396 V CA -0.769 61.415 62.300 -0.194 0.000 0.842 396 V CB 2.102 33.760 31.823 -0.276 0.000 0.996 396 V HN 0.176 nan 8.190 nan 0.000 0.426 397 L N 6.374 127.498 121.223 -0.165 0.000 2.292 397 L HA 0.675 5.015 4.340 0.000 0.000 0.284 397 L C 0.334 177.051 176.870 -0.255 0.000 1.065 397 L CA -0.382 54.371 54.840 -0.144 0.000 0.806 397 L CB 1.237 43.280 42.059 -0.026 0.000 1.175 397 L HN 0.749 nan 8.230 nan 0.000 0.431 398 R N 3.614 123.916 120.500 -0.329 0.000 2.750 398 R HA 0.751 5.091 4.340 0.000 0.000 0.281 398 R C -1.286 174.893 176.300 -0.203 0.000 0.972 398 R CA -0.854 54.931 56.100 -0.526 0.000 0.912 398 R CB 1.867 31.429 30.300 -1.230 0.000 1.187 398 R HN 0.437 nan 8.270 nan 0.000 0.464 399 I N 3.488 124.008 120.570 -0.084 0.000 2.382 399 I HA 0.225 4.395 4.170 0.000 0.000 0.286 399 I C 0.046 176.175 176.117 0.021 0.000 1.002 399 I CA -0.675 60.619 61.300 -0.009 0.000 1.135 399 I CB 1.726 39.703 38.000 -0.037 0.000 1.288 399 I HN 0.581 nan 8.210 nan 0.000 0.448 400 L N 7.092 128.311 121.223 -0.007 0.000 3.168 400 L HA 0.276 4.616 4.340 0.000 0.000 0.277 400 L C 0.340 177.164 176.870 -0.077 0.000 1.245 400 L CA -0.241 54.606 54.840 0.013 0.000 1.035 400 L CB 1.031 43.133 42.059 0.071 0.000 1.399 400 L HN 0.400 nan 8.230 nan 0.000 0.580 401 V N 2.117 121.896 119.914 -0.224 0.000 2.814 401 V HA 0.070 4.190 4.120 0.000 0.000 0.307 401 V C -1.729 174.262 176.094 -0.172 0.000 1.089 401 V CA -0.896 61.235 62.300 -0.280 0.000 1.212 401 V CB 0.838 32.192 31.823 -0.782 0.000 0.912 401 V HN 0.091 nan 8.190 nan 0.000 0.497 402 P HA 0.010 nan 4.420 nan 0.000 0.264 402 P C 0.746 177.993 177.300 -0.089 0.000 1.179 402 P CA 0.422 63.479 63.100 -0.072 0.000 0.763 402 P CB 0.322 32.002 31.700 -0.033 0.000 0.806 403 L N 1.854 123.024 121.223 -0.088 0.000 2.362 403 L HA -0.100 4.240 4.340 0.000 0.000 0.219 403 L C 1.868 178.678 176.870 -0.099 0.000 1.134 403 L CA 1.584 56.362 54.840 -0.103 0.000 0.807 403 L CB -1.100 40.880 42.059 -0.132 0.000 0.927 403 L HN 0.465 nan 8.230 nan 0.000 0.447 404 T N -2.406 112.101 114.554 -0.078 0.000 3.252 404 T HA 0.119 4.469 4.350 0.000 0.000 0.250 404 T C 0.724 175.410 174.700 -0.024 0.000 1.123 404 T CA -0.282 61.792 62.100 -0.045 0.000 1.006 404 T CB -0.484 68.385 68.868 0.002 0.000 0.992 404 T HN 0.168 nan 8.240 nan 0.000 0.547 405 I N 1.716 122.268 120.570 -0.031 0.000 2.813 405 I HA 0.121 4.292 4.170 0.000 0.000 0.287 405 I C 0.003 176.121 176.117 0.001 0.000 1.196 405 I CA -0.372 60.924 61.300 -0.008 0.000 1.421 405 I CB 0.731 38.717 38.000 -0.023 0.000 1.365 405 I HN 0.245 nan 8.210 nan 0.000 0.591 406 E N 5.782 125.994 120.200 0.019 0.000 2.331 406 E HA 0.035 4.386 4.350 0.000 0.000 0.272 406 E C 0.439 177.055 176.600 0.026 0.000 1.036 406 E CA -0.500 55.911 56.400 0.018 0.000 0.864 406 E CB 0.803 30.516 29.700 0.022 0.000 1.035 406 E HN 0.552 nan 8.360 nan 0.000 0.408 407 D N 2.652 123.063 120.400 0.018 0.000 2.157 407 D HA -0.285 4.355 4.640 0.000 0.000 0.191 407 D C 1.693 178.012 176.300 0.031 0.000 1.004 407 D CA 1.841 55.854 54.000 0.022 0.000 0.854 407 D CB -0.053 40.756 40.800 0.015 0.000 0.936 407 D HN 0.563 nan 8.370 nan 0.000 0.446 408 A N 0.710 123.547 122.820 0.027 0.000 2.019 408 A HA -0.207 4.113 4.320 0.000 0.000 0.219 408 A C 2.094 179.700 177.584 0.037 0.000 1.164 408 A CA 1.267 53.320 52.037 0.027 0.000 0.644 408 A CB -0.445 18.567 19.000 0.019 0.000 0.805 408 A HN 0.264 nan 8.150 nan 0.000 0.449 409 Q N -0.757 119.075 119.800 0.053 0.000 2.311 409 Q HA 0.097 4.437 4.340 0.000 0.000 0.203 409 Q C 1.786 177.875 176.000 0.149 0.000 0.954 409 Q CA 0.730 56.582 55.803 0.082 0.000 0.885 409 Q CB -0.133 28.663 28.738 0.096 0.000 0.963 409 Q HN 0.749 nan 8.270 nan 0.000 0.471 410 I N 0.337 120.987 120.570 0.133 0.000 2.252 410 I HA -0.264 3.907 4.170 0.000 0.000 0.245 410 I C 2.167 178.369 176.117 0.143 0.000 1.102 410 I CA 1.144 62.548 61.300 0.174 0.000 1.385 410 I CB -0.164 37.890 38.000 0.089 0.000 1.064 410 I HN 0.145 nan 8.210 nan 0.000 0.414 411 R N 0.501 121.048 120.500 0.078 0.000 2.062 411 R HA -0.213 4.128 4.340 0.000 0.000 0.231 411 R C 2.320 178.637 176.300 0.028 0.000 1.136 411 R CA 1.527 57.655 56.100 0.048 0.000 0.948 411 R CB -0.572 29.745 30.300 0.029 0.000 0.845 411 R HN 0.403 nan 8.270 nan 0.000 0.430 412 Q N 0.469 120.279 119.800 0.016 0.000 2.096 412 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 412 Q C 2.048 177.999 176.000 -0.081 0.000 0.993 412 Q CA 2.132 57.918 55.803 -0.028 0.000 0.862 412 Q CB -0.388 28.331 28.738 -0.031 0.000 0.915 412 Q HN 0.457 nan 8.270 nan 0.000 0.416 413 G N 0.910 109.657 108.800 -0.087 0.000 2.421 413 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 413 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 413 G C 1.416 176.219 174.900 -0.161 0.000 1.171 413 G CA 0.890 45.792 45.100 -0.329 0.000 0.775 413 G HN 0.340 nan 8.290 nan 0.000 0.543 414 L N -0.105 121.128 121.223 0.018 0.000 2.093 414 L HA -0.024 4.316 4.340 0.000 0.000 0.208 414 L C 2.927 179.798 176.870 0.001 0.000 1.085 414 L CA 0.845 55.708 54.840 0.037 0.000 0.755 414 L CB -0.295 41.802 42.059 0.064 0.000 0.904 414 L HN 0.121 nan 8.230 nan 0.000 0.435 415 E N 0.646 120.839 120.200 -0.012 0.000 2.031 415 E HA -0.205 4.146 4.350 0.000 0.000 0.193 415 E C 2.264 178.850 176.600 -0.024 0.000 0.994 415 E CA 1.386 57.779 56.400 -0.012 0.000 0.800 415 E CB -0.197 29.493 29.700 -0.017 0.000 0.752 415 E HN 0.454 nan 8.360 nan 0.000 0.447 416 I N 0.717 121.249 120.570 -0.064 0.000 2.208 416 I HA -0.307 3.863 4.170 0.000 0.000 0.245 416 I C 2.431 178.524 176.117 -0.041 0.000 1.097 416 I CA 0.988 62.242 61.300 -0.077 0.000 1.363 416 I CB -0.283 37.629 38.000 -0.146 0.000 1.051 416 I HN 0.093 nan 8.210 nan 0.000 0.413 417 I N -0.376 120.178 120.570 -0.026 0.000 2.179 417 I HA -0.299 3.871 4.170 0.000 0.000 0.242 417 I C 2.782 178.992 176.117 0.156 0.000 1.088 417 I CA 1.276 62.618 61.300 0.071 0.000 1.357 417 I CB -0.434 37.616 38.000 0.084 0.000 1.051 417 I HN 0.194 nan 8.210 nan 0.000 0.409 418 S N 0.397 116.141 115.700 0.073 0.000 2.353 418 S HA -0.277 4.193 4.470 0.000 0.000 0.222 418 S C 2.038 176.694 174.600 0.094 0.000 1.035 418 S CA 1.776 60.016 58.200 0.066 0.000 1.025 418 S CB -0.213 63.011 63.200 0.041 0.000 0.902 418 S HN 0.436 nan 8.310 nan 0.000 0.440 419 Q N -0.397 119.438 119.800 0.057 0.000 2.096 419 Q HA -0.151 4.190 4.340 0.000 0.000 0.204 419 Q C 2.573 178.592 176.000 0.031 0.000 0.982 419 Q CA 1.783 57.611 55.803 0.042 0.000 0.850 419 Q CB -0.514 28.230 28.738 0.010 0.000 0.901 419 Q HN 0.624 nan 8.270 nan 0.000 0.422 420 C N -0.158 119.152 119.300 0.016 0.000 2.413 420 C HA -0.163 4.297 4.460 0.000 0.000 0.276 420 C C 2.339 177.254 174.990 -0.126 0.000 1.236 420 C CA 0.661 59.642 59.018 -0.063 0.000 1.735 420 C CB -1.060 26.619 27.740 -0.101 0.000 2.031 420 C HN 0.440 nan 8.230 nan 0.000 0.474 421 F N 1.199 121.027 119.950 -0.202 0.000 2.146 421 F HA -0.108 4.420 4.527 0.000 0.000 0.298 421 F C 2.254 177.912 175.800 -0.236 0.000 1.096 421 F CA 1.769 59.535 58.000 -0.389 0.000 1.275 421 F CB -0.608 37.875 39.000 -0.860 0.000 1.008 421 F HN 0.253 nan 8.300 nan 0.000 0.480 422 D N 0.222 120.700 120.400 0.130 0.000 2.084 422 D HA -0.164 4.476 4.640 0.000 0.000 0.194 422 D C 2.088 178.475 176.300 0.145 0.000 0.990 422 D CA 1.445 55.612 54.000 0.279 0.000 0.826 422 D CB -0.511 40.413 40.800 0.207 0.000 0.971 422 D HN 0.369 nan 8.370 nan 0.000 0.453 423 E N 0.593 120.831 120.200 0.063 0.000 2.110 423 E HA -0.086 4.264 4.350 0.000 0.000 0.193 423 E C 2.006 178.608 176.600 0.003 0.000 0.988 423 E CA 0.864 57.279 56.400 0.024 0.000 0.804 423 E CB -0.038 29.661 29.700 -0.002 0.000 0.745 423 E HN 0.175 nan 8.360 nan 0.000 0.458 424 A N 1.220 124.021 122.820 -0.032 0.000 2.121 424 A HA -0.125 4.196 4.320 0.000 0.000 0.218 424 A C 1.656 179.240 177.584 0.000 0.000 1.154 424 A CA 0.775 52.776 52.037 -0.059 0.000 0.679 424 A CB -0.103 18.798 19.000 -0.164 0.000 0.795 424 A HN -0.022 nan 8.150 nan 0.000 0.458 425 K N 0.698 121.136 120.400 0.064 0.000 3.045 425 K HA 0.286 4.606 4.320 0.000 0.000 0.214 425 K C -0.407 176.242 176.600 0.082 0.000 1.213 425 K CA -0.146 56.204 56.287 0.105 0.000 1.111 425 K CB -0.182 32.453 32.500 0.225 0.000 1.454 425 K HN 0.572 nan 8.250 nan 0.000 0.498 426 Q N 0.000 119.828 119.800 0.047 0.000 2.315 426 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 426 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 426 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481