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 3kzh_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKEPYLLVFG ASVVDVFGFS KASYRPYNST PGHVKISFGG VCRNIAENXA DATA SEQUENCE RVGVNTNFXS ILGNDEHGKS IVEHSKKIGY HXDDSXVIEG GSTPTYLAIL DATA SEQUENCE DENGEXVSAI ADXKSIGAXN TDFIDSKREI FENAEYTVLD SDNPEIXEYL DATA SEQUENCE LKNFKDKTNF ILDPVSAEKA SWVKHLIKDF HTIKPNRHEA EILAGFPITD DATA SEQUENCE TDDLIKASNY FLGLGIKKVF ISLDADGIFY NDGVSCGKIK ATEVDVKNVT DATA SEQUENCE GAGDSFVAGL GYGYXNKXPI EDIVKFAXTX SNITISHEET IHPDXALDTV DATA SEQUENCE LAKLEKTTWE EEKYDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.281 176.300 -0.031 0.000 0.893 4 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 4 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 5 K N 1.497 121.889 120.400 -0.013 0.000 2.546 5 K HA 0.169 4.490 4.320 0.001 0.000 0.198 5 K C 0.372 176.992 176.600 0.033 0.000 1.028 5 K CA 0.722 57.013 56.287 0.006 0.000 1.150 5 K CB -0.146 32.355 32.500 0.001 0.000 0.876 5 K HN 0.687 nan 8.250 nan 0.000 0.508 6 E N 1.901 122.121 120.200 0.033 0.000 2.398 6 E HA 0.090 4.441 4.350 0.001 0.000 0.263 6 E C -2.131 174.526 176.600 0.095 0.000 1.046 6 E CA -1.783 54.643 56.400 0.044 0.000 0.908 6 E CB 0.590 30.310 29.700 0.032 0.000 0.963 6 E HN 0.345 nan 8.360 nan 0.000 0.431 7 P HA -0.030 nan 4.420 nan 0.000 0.266 7 P C -0.900 176.462 177.300 0.104 0.000 1.195 7 P CA 0.543 63.660 63.100 0.028 0.000 0.768 7 P CB 0.072 31.749 31.700 -0.039 0.000 0.838 8 Y N 0.230 120.528 120.300 -0.004 0.000 2.634 8 Y HA 0.741 5.292 4.550 0.001 0.000 0.340 8 Y C -1.340 174.578 175.900 0.030 0.000 1.058 8 Y CA -1.716 56.396 58.100 0.019 0.000 1.081 8 Y CB 1.207 39.679 38.460 0.020 0.000 1.295 8 Y HN 0.223 nan 8.280 nan 0.000 0.487 9 L N 2.880 124.223 121.223 0.200 0.000 2.322 9 L HA 0.562 4.903 4.340 0.001 0.000 0.281 9 L C -1.460 175.561 176.870 0.252 0.000 1.014 9 L CA -1.193 53.730 54.840 0.139 0.000 0.815 9 L CB 1.654 43.790 42.059 0.128 0.000 1.247 9 L HN 0.796 nan 8.230 nan 0.000 0.421 10 L N 5.573 126.905 121.223 0.181 0.000 2.295 10 L HA 0.595 4.936 4.340 0.001 0.000 0.285 10 L C -1.015 175.991 176.870 0.227 0.000 1.035 10 L CA -0.165 54.800 54.840 0.208 0.000 0.806 10 L CB 1.737 43.853 42.059 0.095 0.000 1.214 10 L HN 0.305 nan 8.230 nan 0.000 0.426 11 V N 5.806 125.905 119.914 0.308 0.000 2.448 11 V HA 0.429 4.549 4.120 0.001 0.000 0.295 11 V C -0.872 175.547 176.094 0.542 0.000 1.025 11 V CA -0.491 62.035 62.300 0.377 0.000 0.859 11 V CB 1.355 33.337 31.823 0.264 0.000 0.988 11 V HN 0.632 nan 8.190 nan 0.000 0.431 12 F N 3.924 124.083 119.950 0.348 0.000 2.460 12 F HA 0.891 5.418 4.527 0.001 0.000 0.341 12 F C 0.337 176.341 175.800 0.340 0.000 1.130 12 F CA 0.320 58.513 58.000 0.322 0.000 0.962 12 F CB 1.512 40.737 39.000 0.375 0.000 1.171 12 F HN 0.741 nan 8.300 nan 0.000 0.436 13 G N 2.827 111.569 108.800 -0.095 0.000 2.317 13 G HA2 0.491 4.452 3.960 0.001 0.000 0.293 13 G HA3 0.491 4.452 3.960 0.001 0.000 0.293 13 G C -1.791 173.107 174.900 -0.003 0.000 1.287 13 G CA -0.364 44.726 45.100 -0.016 0.000 0.850 13 G HN 0.897 nan 8.290 nan 0.000 0.515 14 A N -0.460 122.391 122.820 0.053 0.000 2.386 14 A HA 0.709 5.030 4.320 0.001 0.000 0.248 14 A C 0.459 178.150 177.584 0.178 0.000 1.082 14 A CA 0.531 52.601 52.037 0.055 0.000 0.789 14 A CB 0.413 19.431 19.000 0.031 0.000 1.025 14 A HN 1.445 nan 8.150 nan 0.000 0.490 15 S N 0.077 115.850 115.700 0.122 0.000 2.605 15 S HA 0.548 5.019 4.470 0.001 0.000 0.308 15 S C -0.790 173.859 174.600 0.082 0.000 1.113 15 S CA -0.459 57.836 58.200 0.158 0.000 1.049 15 S CB 1.377 64.674 63.200 0.162 0.000 1.001 15 S HN 0.622 nan 8.310 nan 0.000 0.480 16 V N 3.324 123.289 119.914 0.086 0.000 2.604 16 V HA 0.553 4.674 4.120 0.001 0.000 0.305 16 V C -0.449 175.695 176.094 0.084 0.000 1.043 16 V CA -0.796 61.540 62.300 0.061 0.000 0.888 16 V CB 2.005 33.851 31.823 0.038 0.000 0.995 16 V HN 0.619 nan 8.190 nan 0.000 0.429 17 V N 3.251 123.179 119.914 0.023 0.000 2.347 17 V HA 0.388 4.509 4.120 0.001 0.000 0.280 17 V C -0.464 175.536 176.094 -0.157 0.000 1.021 17 V CA -0.528 61.746 62.300 -0.044 0.000 0.847 17 V CB 1.413 33.047 31.823 -0.314 0.000 0.990 17 V HN 0.825 nan 8.190 nan 0.000 0.444 18 D N 3.791 124.092 120.400 -0.166 0.000 2.249 18 D HA 0.416 5.057 4.640 0.001 0.000 0.246 18 D C -0.500 175.550 176.300 -0.416 0.000 1.114 18 D CA -0.014 53.795 54.000 -0.318 0.000 0.854 18 D CB 2.310 42.951 40.800 -0.265 0.000 1.132 18 D HN 0.278 nan 8.370 nan 0.000 0.461 19 V N 3.875 123.471 119.914 -0.530 0.000 2.349 19 V HA 0.320 4.441 4.120 0.001 0.000 0.284 19 V C -0.601 175.213 176.094 -0.466 0.000 1.014 19 V CA -0.765 61.317 62.300 -0.363 0.000 0.826 19 V CB 0.306 32.006 31.823 -0.205 0.000 1.009 19 V HN 0.288 nan 8.190 nan 0.000 0.431 20 F N 2.265 122.125 119.950 -0.152 0.000 2.436 20 F HA 0.759 5.287 4.527 0.001 0.000 0.340 20 F C 0.881 176.491 175.800 -0.316 0.000 1.113 20 F CA -0.783 57.038 58.000 -0.297 0.000 1.022 20 F CB 2.112 40.897 39.000 -0.359 0.000 1.128 20 F HN 0.501 nan 8.300 nan 0.000 0.466 21 G N 3.672 112.369 108.800 -0.171 0.000 2.468 21 G HA2 0.535 4.496 3.960 0.001 0.000 0.315 21 G HA3 0.535 4.496 3.960 0.001 0.000 0.315 21 G C -1.419 173.353 174.900 -0.213 0.000 1.203 21 G CA -0.332 44.700 45.100 -0.113 0.000 0.962 21 G HN 0.384 nan 8.290 nan 0.000 0.476 22 F N 1.755 121.727 119.950 0.038 0.000 2.405 22 F HA 0.334 4.862 4.527 0.002 0.000 0.355 22 F C 1.067 176.897 175.800 0.051 0.000 1.121 22 F CA -0.497 57.522 58.000 0.032 0.000 1.112 22 F CB 1.865 40.893 39.000 0.047 0.000 1.126 22 F HN 0.232 nan 8.300 nan 0.000 0.481 23 S N 3.587 119.394 115.700 0.178 0.000 2.516 23 S HA 0.102 4.573 4.470 0.001 0.000 0.282 23 S C 0.861 175.550 174.600 0.147 0.000 1.286 23 S CA -0.576 57.717 58.200 0.155 0.000 1.066 23 S CB 0.542 63.833 63.200 0.151 0.000 0.884 23 S HN 0.427 nan 8.310 nan 0.000 0.491 24 K N 1.423 121.897 120.400 0.124 0.000 2.440 24 K HA 0.455 4.776 4.320 0.001 0.000 0.206 24 K C 0.038 176.678 176.600 0.066 0.000 1.025 24 K CA -0.007 56.332 56.287 0.086 0.000 1.135 24 K CB 0.515 33.060 32.500 0.075 0.000 0.856 24 K HN 0.647 nan 8.250 nan 0.000 0.502 25 A N -0.208 122.659 122.820 0.077 0.000 2.610 25 A HA 0.462 4.783 4.320 0.001 0.000 0.291 25 A C -0.775 176.857 177.584 0.080 0.000 1.086 25 A CA -0.566 51.508 52.037 0.062 0.000 0.677 25 A CB 0.835 19.865 19.000 0.050 0.000 1.278 25 A HN 0.006 nan 8.150 nan 0.000 0.414 26 S N 0.848 116.585 115.700 0.061 0.000 2.546 26 S HA 0.221 4.692 4.470 0.001 0.000 0.290 26 S C -0.290 174.357 174.600 0.078 0.000 1.262 26 S CA 0.407 58.649 58.200 0.069 0.000 1.083 26 S CB -0.491 62.731 63.200 0.038 0.000 0.859 26 S HN 0.633 nan 8.310 nan 0.000 0.495 27 Y N 4.743 125.050 120.300 0.012 0.000 2.411 27 Y HA 0.324 4.875 4.550 0.001 0.000 0.333 27 Y C 0.598 176.500 175.900 0.003 0.000 1.186 27 Y CA 0.110 58.212 58.100 0.003 0.000 1.381 27 Y CB 0.462 38.919 38.460 -0.005 0.000 1.273 27 Y HN 0.553 nan 8.280 nan 0.000 0.546 28 R N 6.243 126.167 120.500 -0.961 0.000 2.584 28 R HA 0.352 4.693 4.340 0.001 0.000 0.276 28 R C -2.862 172.848 176.300 -0.984 0.000 1.046 28 R CA -1.957 53.735 56.100 -0.680 0.000 0.906 28 R CB 2.049 32.176 30.300 -0.288 0.000 1.215 28 R HN 0.480 nan 8.270 nan 0.000 0.449 29 P HA 0.146 nan 4.420 nan 0.000 0.274 29 P C -0.873 176.275 177.300 -0.254 0.000 1.246 29 P CA -0.190 62.628 63.100 -0.471 0.000 0.795 29 P CB 0.238 31.706 31.700 -0.386 0.000 1.006 30 Y N -3.174 117.084 120.300 -0.070 0.000 4.819 30 Y HA -0.287 4.264 4.550 0.001 0.000 0.230 30 Y C 0.479 176.344 175.900 -0.059 0.000 1.009 30 Y CA 0.893 58.966 58.100 -0.045 0.000 1.971 30 Y CB -2.507 35.931 38.460 -0.037 0.000 1.587 30 Y HN 0.366 nan 8.280 nan 0.000 0.587 31 N N -0.176 118.509 118.700 -0.025 0.000 2.269 31 N HA 0.474 5.215 4.740 0.001 0.000 0.304 31 N C -0.936 174.550 175.510 -0.040 0.000 1.072 31 N CA -0.268 52.760 53.050 -0.038 0.000 0.802 31 N CB 1.760 40.198 38.487 -0.080 0.000 1.348 31 N HN 0.069 nan 8.380 nan 0.000 0.484 32 S N 1.831 117.527 115.700 -0.006 0.000 2.414 32 S HA 0.233 4.704 4.470 0.001 0.000 0.290 32 S C -0.624 173.986 174.600 0.017 0.000 1.160 32 S CA -0.284 57.924 58.200 0.014 0.000 1.069 32 S CB -0.788 62.423 63.200 0.018 0.000 1.012 32 S HN 0.522 nan 8.310 nan 0.000 0.510 33 T N 7.916 122.497 114.554 0.044 0.000 2.799 33 T HA 0.469 4.820 4.350 0.001 0.000 0.286 33 T C -2.286 172.459 174.700 0.076 0.000 0.973 33 T CA -1.034 61.105 62.100 0.066 0.000 1.035 33 T CB 1.187 70.140 68.868 0.143 0.000 0.932 33 T HN 0.563 nan 8.240 nan 0.000 0.469 34 P HA 0.530 nan 4.420 nan 0.000 0.276 34 P C -0.116 177.241 177.300 0.095 0.000 1.230 34 P CA -0.183 62.959 63.100 0.069 0.000 0.776 34 P CB 1.176 32.908 31.700 0.053 0.000 0.888 35 G N 0.846 109.712 108.800 0.110 0.000 2.634 35 G HA2 0.374 4.335 3.960 0.001 0.000 0.309 35 G HA3 0.374 4.335 3.960 0.001 0.000 0.309 35 G C -2.022 173.005 174.900 0.213 0.000 1.299 35 G CA -0.418 44.776 45.100 0.156 0.000 0.798 35 G HN 0.659 nan 8.290 nan 0.000 0.490 36 H N -0.784 118.372 119.070 0.144 0.000 2.547 36 H HA 0.659 5.216 4.556 0.001 0.000 0.342 36 H C -0.806 174.659 175.328 0.228 0.000 1.048 36 H CA -0.479 55.657 56.048 0.146 0.000 1.204 36 H CB 1.649 31.472 29.762 0.100 0.000 1.493 36 H HN 0.291 nan 8.280 nan 0.000 0.511 37 V N 6.274 126.048 119.914 -0.234 0.000 2.407 37 V HA 0.304 4.425 4.120 0.001 0.000 0.278 37 V C 0.130 176.026 176.094 -0.329 0.000 1.037 37 V CA -0.679 61.517 62.300 -0.173 0.000 0.900 37 V CB 1.096 32.871 31.823 -0.080 0.000 0.983 37 V HN 0.611 nan 8.190 nan 0.000 0.459 38 K N 4.600 124.962 120.400 -0.063 0.000 2.376 38 K HA 0.601 4.922 4.320 0.001 0.000 0.257 38 K C -1.467 175.146 176.600 0.021 0.000 0.939 38 K CA -0.634 55.658 56.287 0.008 0.000 0.809 38 K CB 1.748 34.408 32.500 0.267 0.000 1.121 38 K HN 0.524 nan 8.250 nan 0.000 0.425 39 I N 2.513 123.037 120.570 -0.077 0.000 2.378 39 I HA 0.276 4.447 4.170 0.001 0.000 0.291 39 I C 0.043 175.993 176.117 -0.279 0.000 0.992 39 I CA -0.203 60.991 61.300 -0.177 0.000 1.154 39 I CB 1.763 39.641 38.000 -0.204 0.000 1.315 39 I HN 0.531 nan 8.210 nan 0.000 0.448 40 S N 4.638 120.159 115.700 -0.298 0.000 2.564 40 S HA 0.747 5.218 4.470 0.001 0.000 0.274 40 S C -1.021 173.384 174.600 -0.325 0.000 1.124 40 S CA -0.809 57.182 58.200 -0.348 0.000 0.869 40 S CB 1.295 64.457 63.200 -0.064 0.000 1.105 40 S HN 0.157 nan 8.310 nan 0.000 0.472 41 F N 1.193 121.094 119.950 -0.081 0.000 2.408 41 F HA 0.802 5.330 4.527 0.001 0.000 0.344 41 F C 1.081 176.862 175.800 -0.033 0.000 1.112 41 F CA -0.140 57.815 58.000 -0.075 0.000 1.096 41 F CB 1.486 40.422 39.000 -0.108 0.000 1.129 41 F HN 1.054 nan 8.300 nan 0.000 0.486 42 G N -0.064 108.847 108.800 0.184 0.000 3.222 42 G HA2 0.650 4.611 3.960 0.001 0.000 0.263 42 G HA3 0.650 4.611 3.960 0.001 0.000 0.263 42 G C -0.465 174.480 174.900 0.075 0.000 1.312 42 G CA -0.712 44.448 45.100 0.100 0.000 0.934 42 G HN 1.121 nan 8.290 nan 0.000 0.577 43 G N -2.126 106.702 108.800 0.046 0.000 3.338 43 G HA2 0.152 4.113 3.960 0.001 0.000 0.686 43 G HA3 0.152 4.113 3.960 0.001 0.000 0.686 43 G C 0.650 175.558 174.900 0.014 0.000 1.053 43 G CA -0.015 45.110 45.100 0.042 0.000 0.852 43 G HN 1.342 nan 8.290 nan 0.000 0.545 44 V N 1.914 121.838 119.914 0.017 0.000 2.250 44 V HA -0.375 3.745 4.120 0.001 0.000 0.250 44 V C 3.183 179.255 176.094 -0.037 0.000 1.060 44 V CA 3.049 65.351 62.300 0.003 0.000 1.030 44 V CB -1.016 30.826 31.823 0.030 0.000 0.643 44 V HN 0.997 nan 8.190 nan 0.000 0.445 45 C N -0.870 118.426 119.300 -0.007 0.000 2.425 45 C HA -0.120 4.340 4.460 0.001 0.000 0.277 45 C C 2.874 177.611 174.990 -0.421 0.000 1.280 45 C CA 1.029 60.015 59.018 -0.054 0.000 1.744 45 C CB -1.256 26.585 27.740 0.169 0.000 1.989 45 C HN 0.503 nan 8.230 nan 0.000 0.491 46 R N 1.146 121.422 120.500 -0.373 0.000 2.115 46 R HA -0.066 4.275 4.340 0.001 0.000 0.226 46 R C 1.734 177.698 176.300 -0.560 0.000 1.100 46 R CA 1.116 56.816 56.100 -0.667 0.000 0.980 46 R CB -0.289 29.941 30.300 -0.116 0.000 0.875 46 R HN 0.576 nan 8.270 nan 0.000 0.445 47 N N 0.797 119.320 118.700 -0.295 0.000 2.171 47 N HA -0.116 4.625 4.740 0.001 0.000 0.184 47 N C 1.957 177.315 175.510 -0.253 0.000 1.021 47 N CA 1.089 54.013 53.050 -0.210 0.000 0.854 47 N CB -0.197 38.236 38.487 -0.089 0.000 0.994 47 N HN 0.249 nan 8.380 nan 0.000 0.426 48 I N 1.467 121.888 120.570 -0.248 0.000 2.142 48 I HA -0.246 3.925 4.170 0.001 0.000 0.240 48 I C 2.398 178.345 176.117 -0.284 0.000 1.078 48 I CA 1.163 62.343 61.300 -0.201 0.000 1.343 48 I CB -0.389 37.537 38.000 -0.123 0.000 1.046 48 I HN 0.053 nan 8.210 nan 0.000 0.405 49 A N 0.055 122.586 122.820 -0.481 0.000 1.940 49 A HA -0.284 4.037 4.320 0.001 0.000 0.219 49 A C 2.319 179.537 177.584 -0.611 0.000 1.176 49 A CA 2.053 53.759 52.037 -0.552 0.000 0.631 49 A CB -0.671 17.774 19.000 -0.924 0.000 0.814 49 A HN 0.522 nan 8.150 nan 0.000 0.446 50 E N 0.304 120.031 120.200 -0.789 0.000 2.028 50 E HA -0.146 4.205 4.350 0.001 0.000 0.191 50 E C 0.641 177.110 176.600 -0.218 0.000 0.988 50 E CA 0.547 56.604 56.400 -0.572 0.000 0.799 50 E CB -0.147 29.323 29.700 -0.384 0.000 0.755 50 E HN 0.766 nan 8.360 nan 0.000 0.447 54 R N 0.537 121.046 120.500 0.015 0.000 2.120 54 R HA -0.070 4.271 4.340 0.001 0.000 0.234 54 R C 1.593 177.904 176.300 0.018 0.000 1.123 54 R CA 1.864 57.969 56.100 0.009 0.000 0.975 54 R CB -0.169 30.125 30.300 -0.011 0.000 0.866 54 R HN 0.690 nan 8.270 nan 0.000 0.446 55 V N -3.607 116.330 119.914 0.038 0.000 3.596 55 V HA 0.434 4.555 4.120 0.001 0.000 0.289 55 V C 0.894 177.083 176.094 0.159 0.000 1.336 55 V CA 0.511 62.848 62.300 0.061 0.000 1.137 55 V CB 0.298 32.136 31.823 0.025 0.000 0.966 55 V HN 0.402 nan 8.190 nan 0.000 0.428 56 G N 0.015 108.893 108.800 0.130 0.000 2.159 56 G HA2 -0.200 3.761 3.960 0.001 0.000 0.227 56 G HA3 -0.200 3.761 3.960 0.001 0.000 0.227 56 G C 0.022 174.997 174.900 0.125 0.000 0.986 56 G CA -0.089 45.091 45.100 0.135 0.000 0.651 56 G HN 0.792 nan 8.290 nan 0.000 0.523 57 V N 1.039 121.031 119.914 0.130 0.000 2.614 57 V HA 0.358 4.479 4.120 0.001 0.000 0.291 57 V C 0.871 177.026 176.094 0.101 0.000 1.049 57 V CA -0.347 62.006 62.300 0.088 0.000 1.038 57 V CB 1.473 33.342 31.823 0.077 0.000 0.980 57 V HN 0.410 nan 8.190 nan 0.000 0.481 58 N N 3.603 122.371 118.700 0.114 0.000 2.402 58 N HA 0.105 4.846 4.740 0.001 0.000 0.259 58 N C -0.325 175.316 175.510 0.217 0.000 1.167 58 N CA 0.155 53.311 53.050 0.177 0.000 0.949 58 N CB 0.292 38.878 38.487 0.164 0.000 1.212 58 N HN 0.793 nan 8.380 nan 0.000 0.493 59 T N 3.003 117.689 114.554 0.220 0.000 2.797 59 T HA 0.278 4.629 4.350 0.001 0.000 0.279 59 T C -0.315 174.546 174.700 0.267 0.000 0.991 59 T CA -0.827 61.403 62.100 0.217 0.000 0.979 59 T CB 0.745 69.697 68.868 0.140 0.000 0.943 59 T HN 0.387 nan 8.240 nan 0.000 0.444 60 N N 2.710 121.571 118.700 0.270 0.000 2.476 60 N HA 0.355 5.096 4.740 0.001 0.000 0.257 60 N C -1.395 174.296 175.510 0.302 0.000 0.970 60 N CA -0.435 52.740 53.050 0.210 0.000 0.938 60 N CB 0.748 39.261 38.487 0.044 0.000 1.144 60 N HN 0.415 nan 8.380 nan 0.000 0.500 64 I N 2.434 122.807 120.570 -0.329 0.000 2.448 64 I HA 0.438 4.609 4.170 0.001 0.000 0.281 64 I C -0.642 175.373 176.117 -0.170 0.000 1.027 64 I CA -0.290 60.859 61.300 -0.251 0.000 1.111 64 I CB 1.209 39.081 38.000 -0.212 0.000 1.236 64 I HN 0.408 nan 8.210 nan 0.000 0.452 65 L N 4.084 125.214 121.223 -0.155 0.000 2.347 65 L HA 0.704 5.045 4.340 0.001 0.000 0.268 65 L C 1.175 178.001 176.870 -0.075 0.000 1.019 65 L CA -0.392 54.392 54.840 -0.094 0.000 0.806 65 L CB 1.407 43.416 42.059 -0.084 0.000 1.339 65 L HN 0.648 nan 8.230 nan 0.000 0.463 66 G N -1.020 107.757 108.800 -0.039 0.000 3.695 66 G HA2 0.072 4.033 3.960 0.001 0.000 0.277 66 G HA3 0.072 4.033 3.960 0.001 0.000 0.277 66 G C 0.496 175.381 174.900 -0.026 0.000 1.001 66 G CA 0.402 45.483 45.100 -0.032 0.000 0.837 66 G HN 0.755 nan 8.290 nan 0.000 0.492 67 N N 0.532 119.218 118.700 -0.024 0.000 2.961 67 N HA -0.208 4.533 4.740 0.001 0.000 0.223 67 N C 0.441 175.941 175.510 -0.016 0.000 0.866 67 N CA 1.864 54.902 53.050 -0.020 0.000 1.030 67 N CB -1.267 37.207 38.487 -0.022 0.000 1.037 67 N HN 0.543 nan 8.380 nan 0.000 0.608 68 D N -0.445 119.946 120.400 -0.016 0.000 2.376 68 D HA 0.203 4.844 4.640 0.001 0.000 0.268 68 D C 1.156 177.442 176.300 -0.023 0.000 1.252 68 D CA -0.044 53.938 54.000 -0.030 0.000 1.041 68 D CB -0.182 40.590 40.800 -0.047 0.000 1.109 68 D HN 0.172 nan 8.370 nan 0.000 0.552 69 E N -1.800 118.362 120.200 -0.064 0.000 2.150 69 E HA -0.146 4.205 4.350 0.001 0.000 0.193 69 E C 1.704 178.337 176.600 0.055 0.000 0.985 69 E CA 1.044 57.418 56.400 -0.043 0.000 0.814 69 E CB -0.118 29.518 29.700 -0.107 0.000 0.752 69 E HN 0.377 nan 8.360 nan 0.000 0.466 70 H N -1.543 117.548 119.070 0.036 0.000 2.470 70 H HA 0.122 4.678 4.556 0.001 0.000 0.289 70 H C 1.886 177.238 175.328 0.041 0.000 1.033 70 H CA 1.124 57.212 56.048 0.067 0.000 1.331 70 H CB -0.422 29.376 29.762 0.061 0.000 1.414 70 H HN 0.279 nan 8.280 nan 0.000 0.545 71 G N 0.794 109.669 108.800 0.125 0.000 2.408 71 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 71 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 71 G C 1.638 176.551 174.900 0.021 0.000 1.150 71 G CA 0.264 45.389 45.100 0.043 0.000 0.776 71 G HN 0.338 nan 8.290 nan 0.000 0.542 72 K N 0.773 121.196 120.400 0.038 0.000 2.217 72 K HA 0.036 4.357 4.320 0.001 0.000 0.202 72 K C 2.813 179.441 176.600 0.047 0.000 1.051 72 K CA 1.045 57.349 56.287 0.029 0.000 0.952 72 K CB -0.033 32.486 32.500 0.032 0.000 0.736 72 K HN 0.201 nan 8.250 nan 0.000 0.453 73 S N 1.304 117.065 115.700 0.101 0.000 2.355 73 S HA -0.058 4.413 4.470 0.001 0.000 0.222 73 S C 1.946 176.525 174.600 -0.035 0.000 1.031 73 S CA 0.820 59.122 58.200 0.170 0.000 0.993 73 S CB -0.097 63.326 63.200 0.372 0.000 0.859 73 S HN 0.160 nan 8.310 nan 0.000 0.453 74 I N 1.570 122.014 120.570 -0.211 0.000 2.142 74 I HA -0.112 4.059 4.170 0.001 0.000 0.240 74 I C 2.327 178.316 176.117 -0.214 0.000 1.078 74 I CA 1.149 62.199 61.300 -0.417 0.000 1.343 74 I CB -1.445 36.416 38.000 -0.231 0.000 1.046 74 I HN 0.157 nan 8.210 nan 0.000 0.405 75 V N 0.836 120.677 119.914 -0.122 0.000 2.332 75 V HA -0.239 3.881 4.120 0.001 0.000 0.248 75 V C 2.585 178.610 176.094 -0.114 0.000 1.055 75 V CA 1.689 63.921 62.300 -0.113 0.000 1.038 75 V CB -0.671 31.112 31.823 -0.066 0.000 0.651 75 V HN 0.366 nan 8.190 nan 0.000 0.450 76 E N -0.400 119.770 120.200 -0.050 0.000 2.110 76 E HA -0.230 4.121 4.350 0.001 0.000 0.193 76 E C 2.156 178.750 176.600 -0.010 0.000 0.988 76 E CA 1.579 57.972 56.400 -0.013 0.000 0.804 76 E CB -0.381 29.347 29.700 0.048 0.000 0.745 76 E HN 0.806 nan 8.360 nan 0.000 0.458 77 H N 0.560 119.565 119.070 -0.108 0.000 2.423 77 H HA -0.039 4.517 4.556 0.002 0.000 0.297 77 H C 2.149 177.335 175.328 -0.236 0.000 1.075 77 H CA 1.947 57.952 56.048 -0.071 0.000 1.342 77 H CB 0.068 29.805 29.762 -0.042 0.000 1.395 77 H HN 0.112 nan 8.280 nan 0.000 0.530 78 S N -0.219 115.183 115.700 -0.497 0.000 2.402 78 S HA -0.121 4.349 4.470 0.001 0.000 0.229 78 S C 1.901 176.140 174.600 -0.601 0.000 1.021 78 S CA 1.056 58.626 58.200 -1.050 0.000 0.974 78 S CB -0.059 62.536 63.200 -1.009 0.000 0.800 78 S HN 0.434 nan 8.310 nan 0.000 0.484 79 K N 1.121 121.326 120.400 -0.324 0.000 2.228 79 K HA 0.097 4.418 4.320 0.001 0.000 0.202 79 K C 2.307 178.815 176.600 -0.154 0.000 1.051 79 K CA 0.861 57.038 56.287 -0.185 0.000 0.960 79 K CB -0.090 32.350 32.500 -0.099 0.000 0.743 79 K HN 0.424 nan 8.250 nan 0.000 0.458 80 K N 0.951 121.248 120.400 -0.173 0.000 2.031 80 K HA -0.077 4.244 4.320 0.001 0.000 0.205 80 K C 1.868 178.379 176.600 -0.148 0.000 1.049 80 K CA 0.956 57.167 56.287 -0.128 0.000 0.939 80 K CB 0.212 32.652 32.500 -0.099 0.000 0.717 80 K HN -0.036 nan 8.250 nan 0.000 0.438 81 I N -0.182 120.247 120.570 -0.236 0.000 2.339 81 I HA 0.019 4.190 4.170 0.001 0.000 0.245 81 I C 1.606 177.671 176.117 -0.086 0.000 1.096 81 I CA 1.688 62.908 61.300 -0.133 0.000 1.408 81 I CB -0.585 37.376 38.000 -0.064 0.000 1.092 81 I HN 0.578 nan 8.210 nan 0.000 0.423 82 G N 0.643 109.332 108.800 -0.185 0.000 2.151 82 G HA2 -0.193 3.768 3.960 0.001 0.000 0.140 82 G HA3 -0.193 3.768 3.960 0.001 0.000 0.140 82 G C 0.015 174.672 174.900 -0.405 0.000 1.020 82 G CA -0.135 44.815 45.100 -0.251 0.000 0.688 82 G HN 0.417 nan 8.290 nan 0.000 0.500 83 Y N 1.570 121.660 120.300 -0.350 0.000 2.404 83 Y HA 0.780 5.331 4.550 0.001 0.000 0.344 83 Y C 0.749 176.504 175.900 -0.241 0.000 0.970 83 Y CA -1.698 56.240 58.100 -0.270 0.000 1.180 83 Y CB 0.333 38.733 38.460 -0.101 0.000 1.138 83 Y HN 0.244 nan 8.280 nan 0.000 0.510 87 D N 1.146 121.543 120.400 -0.004 0.000 2.319 87 D HA 0.164 4.804 4.640 0.001 0.000 0.230 87 D C 0.207 176.604 176.300 0.161 0.000 1.094 87 D CA 0.367 54.389 54.000 0.037 0.000 0.856 87 D CB 0.426 41.203 40.800 -0.039 0.000 0.915 87 D HN 0.092 nan 8.370 nan 0.000 0.517 91 I N 3.614 124.130 120.570 -0.090 0.000 2.304 91 I HA 0.418 4.589 4.170 0.001 0.000 0.291 91 I C 0.601 176.693 176.117 -0.041 0.000 1.018 91 I CA -0.327 60.932 61.300 -0.068 0.000 1.260 91 I CB 1.290 39.248 38.000 -0.070 0.000 1.390 91 I HN 0.664 nan 8.210 nan 0.000 0.475 92 E N 5.362 125.545 120.200 -0.029 0.000 2.328 92 E HA 0.102 4.453 4.350 0.001 0.000 0.265 92 E C 1.110 177.699 176.600 -0.018 0.000 1.057 92 E CA 0.667 57.056 56.400 -0.019 0.000 0.916 92 E CB 0.948 30.642 29.700 -0.010 0.000 0.993 92 E HN 0.988 nan 8.360 nan 0.000 0.446 93 G N 3.150 111.939 108.800 -0.019 0.000 2.234 93 G HA2 -0.279 3.682 3.960 0.001 0.000 0.260 93 G HA3 -0.279 3.682 3.960 0.001 0.000 0.260 93 G C 0.717 175.605 174.900 -0.020 0.000 0.987 93 G CA 0.061 45.150 45.100 -0.018 0.000 0.625 93 G HN 0.751 nan 8.290 nan 0.000 0.532 94 G N -0.124 108.662 108.800 -0.024 0.000 2.588 94 G HA2 0.633 4.594 3.960 0.001 0.000 0.278 94 G HA3 0.633 4.594 3.960 0.001 0.000 0.278 94 G C 0.356 175.243 174.900 -0.021 0.000 1.307 94 G CA 0.910 45.995 45.100 -0.025 0.000 1.016 94 G HN 1.686 nan 8.290 nan 0.000 0.503 95 S N -1.491 114.199 115.700 -0.016 0.000 2.500 95 S HA 0.574 5.045 4.470 0.001 0.000 0.301 95 S C -0.273 174.332 174.600 0.008 0.000 1.092 95 S CA -0.657 57.542 58.200 -0.002 0.000 1.030 95 S CB 1.747 64.949 63.200 0.004 0.000 1.031 95 S HN 0.522 nan 8.310 nan 0.000 0.483 96 T N 4.647 119.222 114.554 0.034 0.000 2.870 96 T HA 0.304 4.655 4.350 0.001 0.000 0.300 96 T C -2.515 172.223 174.700 0.062 0.000 0.989 96 T CA -0.546 61.581 62.100 0.045 0.000 1.139 96 T CB 0.135 69.057 68.868 0.091 0.000 0.920 96 T HN 0.468 nan 8.240 nan 0.000 0.537 97 P HA 0.075 nan 4.420 nan 0.000 0.258 97 P C -0.631 176.700 177.300 0.050 0.000 1.172 97 P CA 0.429 63.551 63.100 0.036 0.000 0.762 97 P CB 0.191 31.903 31.700 0.020 0.000 0.764 98 T N 3.427 118.018 114.554 0.061 0.000 2.912 98 T HA 0.366 4.716 4.350 0.001 0.000 0.299 98 T C -1.504 173.236 174.700 0.067 0.000 1.052 98 T CA -0.297 61.831 62.100 0.047 0.000 0.996 98 T CB 0.991 69.927 68.868 0.113 0.000 1.070 98 T HN 0.108 nan 8.240 nan 0.000 0.465 99 Y N 3.412 123.619 120.300 -0.155 0.000 2.376 99 Y HA 0.646 5.197 4.550 0.001 0.000 0.326 99 Y C -1.385 174.330 175.900 -0.307 0.000 0.970 99 Y CA -1.595 56.386 58.100 -0.198 0.000 1.248 99 Y CB 0.729 39.065 38.460 -0.206 0.000 1.117 99 Y HN 0.526 nan 8.280 nan 0.000 0.476 100 L N 6.396 127.272 121.223 -0.578 0.000 2.265 100 L HA 0.883 5.224 4.340 0.001 0.000 0.289 100 L C -1.026 175.428 176.870 -0.693 0.000 1.033 100 L CA -0.333 54.191 54.840 -0.527 0.000 0.814 100 L CB 0.424 42.317 42.059 -0.277 0.000 1.203 100 L HN 0.683 nan 8.230 nan 0.000 0.423 101 A N 6.075 128.519 122.820 -0.626 0.000 2.393 101 A HA 0.776 5.097 4.320 0.001 0.000 0.306 101 A C -1.015 176.444 177.584 -0.208 0.000 1.050 101 A CA -0.493 51.298 52.037 -0.410 0.000 0.724 101 A CB 0.979 19.813 19.000 -0.276 0.000 1.248 101 A HN 0.655 nan 8.150 nan 0.000 0.424 102 I N 3.351 123.791 120.570 -0.217 0.000 2.362 102 I HA 0.308 4.479 4.170 0.001 0.000 0.289 102 I C -0.888 175.050 176.117 -0.297 0.000 0.994 102 I CA -0.643 60.518 61.300 -0.232 0.000 1.158 102 I CB 1.376 39.256 38.000 -0.200 0.000 1.315 102 I HN 0.390 nan 8.210 nan 0.000 0.451 103 L N 5.185 126.218 121.223 -0.317 0.000 2.344 103 L HA 0.463 4.804 4.340 0.001 0.000 0.272 103 L C -0.030 176.702 176.870 -0.230 0.000 1.035 103 L CA -0.666 53.999 54.840 -0.292 0.000 0.807 103 L CB 1.050 42.906 42.059 -0.338 0.000 1.237 103 L HN 0.554 nan 8.230 nan 0.000 0.442 104 D N 0.624 120.909 120.400 -0.191 0.000 2.478 104 D HA 0.052 4.693 4.640 0.001 0.000 0.274 104 D C 0.944 177.264 176.300 0.033 0.000 1.234 104 D CA -0.385 53.567 54.000 -0.081 0.000 1.069 104 D CB 0.459 41.224 40.800 -0.058 0.000 1.113 104 D HN 0.577 nan 8.370 nan 0.000 0.571 105 E N -0.095 120.150 120.200 0.075 0.000 2.265 105 E HA -0.220 4.131 4.350 0.001 0.000 0.196 105 E C 0.552 177.187 176.600 0.057 0.000 0.996 105 E CA 0.917 57.362 56.400 0.076 0.000 0.832 105 E CB -0.450 29.294 29.700 0.074 0.000 0.756 105 E HN 0.404 nan 8.360 nan 0.000 0.491 106 N N 0.597 119.322 118.700 0.042 0.000 2.405 106 N HA 0.037 4.777 4.740 0.001 0.000 0.175 106 N C 1.257 176.785 175.510 0.029 0.000 1.051 106 N CA 1.212 54.279 53.050 0.028 0.000 0.899 106 N CB 0.955 39.453 38.487 0.019 0.000 1.000 106 N HN 0.476 nan 8.380 nan 0.000 0.451 107 G N 0.729 109.549 108.800 0.034 0.000 2.168 107 G HA2 -0.185 3.776 3.960 0.001 0.000 0.197 107 G HA3 -0.185 3.776 3.960 0.001 0.000 0.197 107 G C -0.001 174.886 174.900 -0.023 0.000 0.997 107 G CA -0.318 44.807 45.100 0.042 0.000 0.658 107 G HN 0.264 nan 8.290 nan 0.000 0.513 111 S N -0.315 115.263 115.700 -0.204 0.000 2.558 111 S HA 0.899 5.370 4.470 0.001 0.000 0.277 111 S C -1.115 173.387 174.600 -0.164 0.000 1.143 111 S CA 0.569 58.679 58.200 -0.150 0.000 0.865 111 S CB 1.618 64.731 63.200 -0.145 0.000 1.102 111 S HN 2.232 nan 8.310 nan 0.000 0.454 112 A N 3.237 125.967 122.820 -0.150 0.000 2.599 112 A HA 0.723 5.044 4.320 0.001 0.000 0.294 112 A C -2.100 175.374 177.584 -0.182 0.000 1.055 112 A CA -0.524 51.369 52.037 -0.239 0.000 0.683 112 A CB 1.101 19.940 19.000 -0.269 0.000 1.278 112 A HN 0.650 nan 8.150 nan 0.000 0.412 113 I N 1.321 121.738 120.570 -0.256 0.000 2.447 113 I HA 0.593 4.764 4.170 0.001 0.000 0.287 113 I C 0.306 176.354 176.117 -0.114 0.000 1.023 113 I CA -0.355 60.861 61.300 -0.140 0.000 1.083 113 I CB 1.337 39.268 38.000 -0.116 0.000 1.245 113 I HN 0.902 nan 8.210 nan 0.000 0.434 114 A N 5.358 128.194 122.820 0.026 0.000 2.256 114 A HA 0.562 4.883 4.320 0.001 0.000 0.317 114 A C -0.391 177.232 177.584 0.065 0.000 1.318 114 A CA -0.456 51.662 52.037 0.134 0.000 0.894 114 A CB 0.629 19.745 19.000 0.193 0.000 1.165 114 A HN 0.645 nan 8.150 nan 0.000 0.525 118 S N 2.017 117.705 115.700 -0.020 0.000 2.465 118 S HA -0.035 4.436 4.470 0.001 0.000 0.241 118 S C 1.774 176.345 174.600 -0.048 0.000 1.000 118 S CA 1.282 59.459 58.200 -0.038 0.000 0.964 118 S CB -0.255 62.918 63.200 -0.044 0.000 0.763 118 S HN 0.306 nan 8.310 nan 0.000 0.512 119 I N 1.067 121.616 120.570 -0.034 0.000 2.286 119 I HA -0.148 4.023 4.170 0.001 0.000 0.248 119 I C 2.403 178.505 176.117 -0.025 0.000 1.115 119 I CA 1.252 62.531 61.300 -0.035 0.000 1.392 119 I CB -0.484 37.505 38.000 -0.018 0.000 1.065 119 I HN 0.362 nan 8.210 nan 0.000 0.418 120 G N 0.280 109.070 108.800 -0.017 0.000 2.985 120 G HA2 0.383 4.344 3.960 0.001 0.000 0.209 120 G HA3 0.383 4.344 3.960 0.001 0.000 0.209 120 G C 0.627 175.523 174.900 -0.008 0.000 1.165 120 G CA 0.353 45.450 45.100 -0.006 0.000 0.776 120 G HN 0.383 nan 8.290 nan 0.000 0.541 124 T N -3.830 110.653 114.554 -0.119 0.000 2.833 124 T HA -0.106 4.245 4.350 0.001 0.000 0.269 124 T C 0.740 175.419 174.700 -0.035 0.000 1.054 124 T CA 1.803 63.730 62.100 -0.289 0.000 1.135 124 T CB -0.544 67.944 68.868 -0.633 0.000 0.869 124 T HN 0.480 nan 8.240 nan 0.000 0.466 125 D N 0.321 120.743 120.400 0.037 0.000 2.144 125 D HA 0.038 4.678 4.640 0.001 0.000 0.199 125 D C 1.408 177.792 176.300 0.140 0.000 0.984 125 D CA 0.654 54.706 54.000 0.088 0.000 0.834 125 D CB -0.435 40.417 40.800 0.086 0.000 0.955 125 D HN 0.436 nan 8.370 nan 0.000 0.465 126 F N 0.470 120.470 119.950 0.083 0.000 2.163 126 F HA 0.013 4.541 4.527 0.002 0.000 0.297 126 F C 1.956 177.878 175.800 0.204 0.000 1.094 126 F CA 0.796 58.873 58.000 0.129 0.000 1.290 126 F CB -0.089 38.989 39.000 0.129 0.000 1.017 126 F HN -0.111 nan 8.300 nan 0.000 0.483 127 I N 0.284 121.031 120.570 0.296 0.000 2.163 127 I HA -0.335 3.836 4.170 0.001 0.000 0.243 127 I C 1.995 178.261 176.117 0.247 0.000 1.085 127 I CA 1.640 63.123 61.300 0.305 0.000 1.347 127 I CB -0.525 37.641 38.000 0.277 0.000 1.044 127 I HN 0.068 nan 8.210 nan 0.000 0.408 128 D N 0.213 120.740 120.400 0.211 0.000 2.149 128 D HA -0.163 4.477 4.640 0.001 0.000 0.198 128 D C 2.378 178.733 176.300 0.091 0.000 0.990 128 D CA 1.825 55.934 54.000 0.182 0.000 0.839 128 D CB -0.259 40.626 40.800 0.143 0.000 0.948 128 D HN 0.400 nan 8.370 nan 0.000 0.460 129 S N -0.147 115.544 115.700 -0.015 0.000 2.428 129 S HA -0.054 4.417 4.470 0.001 0.000 0.230 129 S C 1.426 175.955 174.600 -0.117 0.000 1.014 129 S CA 0.628 58.771 58.200 -0.096 0.000 0.957 129 S CB 0.102 63.185 63.200 -0.196 0.000 0.784 129 S HN -0.025 nan 8.310 nan 0.000 0.499 130 K N 1.449 121.784 120.400 -0.109 0.000 2.514 130 K HA 0.234 4.555 4.320 0.001 0.000 0.207 130 K C 1.584 178.271 176.600 0.145 0.000 1.035 130 K CA -0.039 56.214 56.287 -0.057 0.000 1.113 130 K CB 0.189 32.596 32.500 -0.155 0.000 0.846 130 K HN 0.705 nan 8.250 nan 0.000 0.491 131 R N 0.525 121.150 120.500 0.208 0.000 2.139 131 R HA -0.131 4.210 4.340 0.001 0.000 0.243 131 R C 1.586 178.000 176.300 0.189 0.000 1.145 131 R CA 1.478 57.758 56.100 0.300 0.000 0.976 131 R CB -0.282 30.240 30.300 0.370 0.000 0.866 131 R HN 0.156 nan 8.270 nan 0.000 0.449 132 E N 0.520 120.786 120.200 0.110 0.000 2.204 132 E HA -0.095 4.256 4.350 0.001 0.000 0.194 132 E C 1.673 178.299 176.600 0.044 0.000 0.989 132 E CA 0.646 57.087 56.400 0.069 0.000 0.824 132 E CB 0.196 29.920 29.700 0.040 0.000 0.756 132 E HN 0.358 nan 8.360 nan 0.000 0.477 133 I N 0.147 120.707 120.570 -0.016 0.000 2.353 133 I HA -0.183 3.987 4.170 0.001 0.000 0.248 133 I C 1.784 177.835 176.117 -0.109 0.000 1.119 133 I CA 1.104 62.366 61.300 -0.063 0.000 1.417 133 I CB -1.112 36.743 38.000 -0.240 0.000 1.078 133 I HN 0.127 nan 8.210 nan 0.000 0.421 134 F N 1.722 121.524 119.950 -0.247 0.000 2.098 134 F HA -0.116 4.411 4.527 0.001 0.000 0.294 134 F C 2.618 178.193 175.800 -0.375 0.000 1.107 134 F CA 1.213 58.919 58.000 -0.490 0.000 1.234 134 F CB -0.682 37.581 39.000 -1.229 0.000 1.002 134 F HN 0.096 nan 8.300 nan 0.000 0.472 135 E N -0.013 120.170 120.200 -0.028 0.000 2.160 135 E HA -0.216 4.135 4.350 0.001 0.000 0.195 135 E C 1.158 177.732 176.600 -0.043 0.000 0.991 135 E CA 1.543 57.967 56.400 0.040 0.000 0.810 135 E CB -0.445 29.334 29.700 0.132 0.000 0.742 135 E HN 0.518 nan 8.360 nan 0.000 0.466 136 N N -0.066 118.606 118.700 -0.046 0.000 2.280 136 N HA 0.126 4.867 4.740 0.001 0.000 0.192 136 N C -0.516 174.769 175.510 -0.375 0.000 1.109 136 N CA -0.135 52.854 53.050 -0.102 0.000 0.855 136 N CB 0.842 39.352 38.487 0.039 0.000 0.974 136 N HN 0.009 nan 8.380 nan 0.000 0.482 137 A N 0.788 123.349 122.820 -0.432 0.000 2.366 137 A HA 0.166 4.487 4.320 0.001 0.000 0.272 137 A C 1.045 178.318 177.584 -0.518 0.000 1.135 137 A CA -0.413 51.204 52.037 -0.700 0.000 0.804 137 A CB 0.556 19.323 19.000 -0.388 0.000 1.064 137 A HN 0.116 nan 8.150 nan 0.000 0.499 138 E N 1.142 121.036 120.200 -0.510 0.000 2.047 138 E HA -0.086 4.264 4.350 0.001 0.000 0.191 138 E C -0.532 175.650 176.600 -0.695 0.000 0.987 138 E CA 1.568 57.686 56.400 -0.470 0.000 0.799 138 E CB -0.146 29.404 29.700 -0.251 0.000 0.752 138 E HN 0.745 nan 8.360 nan 0.000 0.449 139 Y N -0.790 119.368 120.300 -0.238 0.000 2.512 139 Y HA 0.360 4.910 4.550 0.001 0.000 0.348 139 Y C -0.291 175.516 175.900 -0.154 0.000 0.990 139 Y CA -0.747 57.243 58.100 -0.182 0.000 1.033 139 Y CB 2.453 40.882 38.460 -0.051 0.000 1.259 139 Y HN -0.358 nan 8.280 nan 0.000 0.461 140 T N 2.321 116.859 114.554 -0.028 0.000 2.890 140 T HA 0.427 4.778 4.350 0.001 0.000 0.295 140 T C -0.999 173.864 174.700 0.271 0.000 0.993 140 T CA -0.618 61.486 62.100 0.007 0.000 0.979 140 T CB 0.909 69.603 68.868 -0.289 0.000 0.967 140 T HN 0.295 nan 8.240 nan 0.000 0.441 141 V N 5.504 125.608 119.914 0.317 0.000 2.498 141 V HA 0.559 4.680 4.120 0.001 0.000 0.279 141 V C -0.097 176.269 176.094 0.455 0.000 1.048 141 V CA -0.440 62.077 62.300 0.360 0.000 0.967 141 V CB 0.963 32.927 31.823 0.236 0.000 0.988 141 V HN 0.700 nan 8.190 nan 0.000 0.473 142 L N 3.988 125.496 121.223 0.476 0.000 2.376 142 L HA 0.646 4.986 4.340 0.001 0.000 0.258 142 L C -0.940 176.118 176.870 0.314 0.000 1.013 142 L CA -0.840 54.287 54.840 0.478 0.000 0.822 142 L CB 2.551 44.970 42.059 0.600 0.000 1.388 142 L HN 0.750 nan 8.230 nan 0.000 0.413 143 D N -1.206 119.355 120.400 0.267 0.000 2.592 143 D HA 0.257 4.898 4.640 0.001 0.000 0.259 143 D C 0.213 176.615 176.300 0.169 0.000 1.144 143 D CA -0.546 53.554 54.000 0.168 0.000 1.080 143 D CB 1.318 42.200 40.800 0.136 0.000 1.225 143 D HN 0.369 nan 8.370 nan 0.000 0.619 144 S N -1.494 114.279 115.700 0.122 0.000 2.618 144 S HA 0.129 4.600 4.470 0.001 0.000 0.242 144 S C 0.201 174.880 174.600 0.133 0.000 0.972 144 S CA -0.420 57.860 58.200 0.133 0.000 1.004 144 S CB -0.261 63.006 63.200 0.112 0.000 0.778 144 S HN 0.313 nan 8.310 nan 0.000 0.459 145 D N 2.643 123.120 120.400 0.128 0.000 2.103 145 D HA 0.018 4.659 4.640 0.001 0.000 0.199 145 D C 0.551 176.904 176.300 0.089 0.000 0.978 145 D CA 1.115 55.172 54.000 0.095 0.000 0.829 145 D CB 0.031 40.885 40.800 0.089 0.000 0.981 145 D HN 0.388 nan 8.370 nan 0.000 0.464 146 N N -0.613 118.167 118.700 0.132 0.000 2.626 146 N HA 0.169 4.909 4.740 0.001 0.000 0.249 146 N C -2.170 173.432 175.510 0.152 0.000 1.021 146 N CA -1.438 51.688 53.050 0.126 0.000 0.886 146 N CB 1.745 40.321 38.487 0.149 0.000 1.149 146 N HN -0.174 nan 8.380 nan 0.000 0.517 147 P HA -0.083 nan 4.420 nan 0.000 0.217 147 P C 1.098 178.490 177.300 0.153 0.000 1.150 147 P CA 0.808 64.011 63.100 0.173 0.000 0.832 147 P CB 0.633 32.471 31.700 0.230 0.000 0.787 148 E N -0.475 119.804 120.200 0.133 0.000 2.072 148 E HA -0.107 4.244 4.350 0.001 0.000 0.191 148 E C 0.940 177.615 176.600 0.126 0.000 0.985 148 E CA 0.496 56.967 56.400 0.119 0.000 0.801 148 E CB -0.185 29.566 29.700 0.085 0.000 0.750 148 E HN 0.170 nan 8.360 nan 0.000 0.452 152 Y N 2.131 122.374 120.300 -0.096 0.000 2.181 152 Y HA -0.018 4.533 4.550 0.001 0.000 0.288 152 Y C 1.885 177.681 175.900 -0.174 0.000 1.146 152 Y CA 2.169 60.200 58.100 -0.115 0.000 1.164 152 Y CB 0.047 38.470 38.460 -0.062 0.000 0.982 152 Y HN 0.120 nan 8.280 nan 0.000 0.515 153 L N -0.816 120.355 121.223 -0.086 0.000 2.056 153 L HA -0.230 4.111 4.340 0.001 0.000 0.207 153 L C 2.362 179.087 176.870 -0.241 0.000 1.078 153 L CA 1.073 55.856 54.840 -0.094 0.000 0.749 153 L CB -0.619 41.370 42.059 -0.117 0.000 0.901 153 L HN 0.269 nan 8.230 nan 0.000 0.433 154 L N -0.140 120.782 121.223 -0.502 0.000 2.005 154 L HA -0.229 4.112 4.340 0.001 0.000 0.207 154 L C 2.729 179.397 176.870 -0.337 0.000 1.072 154 L CA 1.402 55.896 54.840 -0.576 0.000 0.744 154 L CB -0.548 41.154 42.059 -0.596 0.000 0.895 154 L HN 0.242 nan 8.230 nan 0.000 0.433 155 K N 0.602 120.803 120.400 -0.332 0.000 2.063 155 K HA -0.213 4.108 4.320 0.001 0.000 0.208 155 K C 1.696 178.048 176.600 -0.413 0.000 1.048 155 K CA 2.210 58.309 56.287 -0.313 0.000 0.928 155 K CB -0.028 32.297 32.500 -0.292 0.000 0.713 155 K HN 0.283 nan 8.250 nan 0.000 0.442 156 N N -1.284 117.025 118.700 -0.652 0.000 2.376 156 N HA 0.009 4.750 4.740 0.001 0.000 0.177 156 N C 0.308 175.189 175.510 -1.048 0.000 1.024 156 N CA 0.826 53.281 53.050 -0.993 0.000 0.893 156 N CB 0.307 37.849 38.487 -1.574 0.000 0.980 156 N HN 0.133 nan 8.380 nan 0.000 0.439 157 F N -0.435 119.447 119.950 -0.112 0.000 2.856 157 F HA 0.277 4.805 4.527 0.001 0.000 0.338 157 F C 1.453 177.352 175.800 0.165 0.000 1.100 157 F CA -0.536 57.484 58.000 0.033 0.000 1.150 157 F CB 0.109 39.156 39.000 0.077 0.000 1.101 157 F HN -0.098 nan 8.300 nan 0.000 0.548 158 K N 0.242 120.797 120.400 0.258 0.000 2.218 158 K HA -0.166 4.155 4.320 0.001 0.000 0.205 158 K C 0.526 177.195 176.600 0.115 0.000 1.046 158 K CA 2.231 58.653 56.287 0.225 0.000 0.933 158 K CB -0.248 32.270 32.500 0.030 0.000 0.728 158 K HN 0.161 nan 8.250 nan 0.000 0.454 159 D N 0.268 120.698 120.400 0.051 0.000 2.360 159 D HA 0.035 4.676 4.640 0.001 0.000 0.210 159 D C 1.044 177.343 176.300 -0.003 0.000 1.047 159 D CA 0.485 54.492 54.000 0.011 0.000 0.854 159 D CB 0.496 41.288 40.800 -0.012 0.000 0.936 159 D HN 0.285 nan 8.370 nan 0.000 0.514 160 K N -0.271 120.146 120.400 0.028 0.000 2.276 160 K HA 0.076 4.397 4.320 0.001 0.000 0.198 160 K C 0.861 177.414 176.600 -0.079 0.000 1.052 160 K CA 0.459 56.753 56.287 0.012 0.000 0.984 160 K CB 0.917 33.488 32.500 0.120 0.000 0.836 160 K HN -0.115 nan 8.250 nan 0.000 0.490 161 T N -0.428 114.051 114.554 -0.125 0.000 2.900 161 T HA 0.337 4.688 4.350 0.001 0.000 0.303 161 T C -1.697 172.781 174.700 -0.371 0.000 1.142 161 T CA -0.927 60.976 62.100 -0.330 0.000 1.007 161 T CB 0.980 69.579 68.868 -0.449 0.000 1.156 161 T HN 0.040 nan 8.240 nan 0.000 0.490 162 N N 2.517 120.931 118.700 -0.477 0.000 2.462 162 N HA 0.384 5.125 4.740 0.001 0.000 0.242 162 N C -0.980 174.460 175.510 -0.116 0.000 1.010 162 N CA -0.426 52.427 53.050 -0.327 0.000 0.939 162 N CB 0.413 38.439 38.487 -0.768 0.000 1.127 162 N HN 0.362 nan 8.380 nan 0.000 0.509 163 F N 2.316 122.352 119.950 0.142 0.000 2.443 163 F HA 0.304 4.832 4.527 0.002 0.000 0.353 163 F C 0.705 176.852 175.800 0.579 0.000 1.101 163 F CA -0.254 57.921 58.000 0.292 0.000 1.226 163 F CB 0.588 39.603 39.000 0.026 0.000 1.140 163 F HN 0.208 nan 8.300 nan 0.000 0.557 164 I N 4.769 125.797 120.570 0.762 0.000 2.418 164 I HA 0.274 4.445 4.170 0.001 0.000 0.287 164 I C -1.107 175.239 176.117 0.382 0.000 1.008 164 I CA -0.920 60.714 61.300 0.557 0.000 1.104 164 I CB 1.798 40.037 38.000 0.397 0.000 1.264 164 I HN 0.312 nan 8.210 nan 0.000 0.438 165 L N 6.405 127.639 121.223 0.019 0.000 2.295 165 L HA 0.503 4.844 4.340 0.001 0.000 0.285 165 L C -0.650 176.166 176.870 -0.090 0.000 1.035 165 L CA 0.210 54.877 54.840 -0.289 0.000 0.806 165 L CB 1.231 42.667 42.059 -1.039 0.000 1.214 165 L HN 0.462 nan 8.230 nan 0.000 0.426 166 D N 6.172 126.559 120.400 -0.022 0.000 2.464 166 D HA 0.385 5.026 4.640 0.001 0.000 0.243 166 D C -2.107 174.194 176.300 0.000 0.000 1.104 166 D CA -1.908 52.104 54.000 0.020 0.000 0.883 166 D CB 2.074 42.912 40.800 0.063 0.000 1.050 166 D HN 0.331 nan 8.370 nan 0.000 0.524 167 P HA -0.096 nan 4.420 nan 0.000 0.228 167 P C 1.161 178.482 177.300 0.034 0.000 1.151 167 P CA 0.367 63.461 63.100 -0.009 0.000 0.770 167 P CB 0.468 32.151 31.700 -0.030 0.000 0.786 168 V N -3.126 116.811 119.914 0.039 0.000 0.497 168 V HA -0.347 3.774 4.120 0.001 0.000 0.092 168 V C 0.842 176.966 176.094 0.052 0.000 2.331 168 V CA 2.274 64.603 62.300 0.048 0.000 3.613 168 V CB -2.159 29.697 31.823 0.055 0.000 0.899 168 V HN 0.580 nan 8.190 nan 0.000 0.942 169 S N -1.968 113.770 115.700 0.064 0.000 2.596 169 S HA 0.856 5.327 4.470 0.001 0.000 0.270 169 S C 0.198 174.849 174.600 0.086 0.000 1.155 169 S CA 0.387 58.633 58.200 0.076 0.000 0.827 169 S CB 1.890 65.138 63.200 0.080 0.000 1.130 169 S HN 1.678 nan 8.310 nan 0.000 0.467 170 A N 0.690 123.572 122.820 0.104 0.000 1.969 170 A HA -0.010 4.311 4.320 0.001 0.000 0.218 170 A C 1.972 179.605 177.584 0.082 0.000 1.169 170 A CA 1.586 53.674 52.037 0.085 0.000 0.635 170 A CB -0.893 18.210 19.000 0.171 0.000 0.810 170 A HN 0.878 nan 8.150 nan 0.000 0.445 171 E N 0.422 120.699 120.200 0.128 0.000 2.047 171 E HA -0.169 4.182 4.350 0.001 0.000 0.191 171 E C 1.813 178.588 176.600 0.291 0.000 0.987 171 E CA 1.351 57.861 56.400 0.183 0.000 0.799 171 E CB -0.164 29.648 29.700 0.187 0.000 0.752 171 E HN 0.608 nan 8.360 nan 0.000 0.449 172 K N -0.028 120.521 120.400 0.249 0.000 2.283 172 K HA -0.022 4.299 4.320 0.001 0.000 0.202 172 K C 1.931 178.689 176.600 0.262 0.000 1.048 172 K CA 0.832 57.295 56.287 0.293 0.000 0.948 172 K CB -0.021 32.578 32.500 0.165 0.000 0.742 172 K HN 0.090 nan 8.250 nan 0.000 0.458 173 A N 0.863 123.771 122.820 0.147 0.000 2.014 173 A HA -0.119 4.202 4.320 0.001 0.000 0.218 173 A C 2.051 179.661 177.584 0.044 0.000 1.163 173 A CA 1.651 53.732 52.037 0.074 0.000 0.652 173 A CB -0.423 18.588 19.000 0.019 0.000 0.808 173 A HN 0.353 nan 8.150 nan 0.000 0.449 174 S N -1.718 113.968 115.700 -0.023 0.000 2.453 174 S HA -0.164 4.307 4.470 0.001 0.000 0.231 174 S C 1.479 175.916 174.600 -0.272 0.000 1.005 174 S CA 0.856 58.939 58.200 -0.196 0.000 0.949 174 S CB -0.732 62.259 63.200 -0.348 0.000 0.774 174 S HN 0.723 nan 8.310 nan 0.000 0.510 175 W N 1.870 123.231 121.300 0.102 0.000 2.905 175 W HA 0.271 4.931 4.660 0.001 0.000 0.251 175 W C 1.628 178.284 176.519 0.228 0.000 1.305 175 W CA 0.289 57.721 57.345 0.145 0.000 1.465 175 W CB 0.119 29.644 29.460 0.109 0.000 1.122 175 W HN 0.335 nan 8.180 nan 0.000 0.659 176 V N -2.623 117.465 119.914 0.289 0.000 3.253 176 V HA 0.250 4.371 4.120 0.001 0.000 0.320 176 V C 1.554 177.695 176.094 0.078 0.000 1.442 176 V CA -0.275 62.119 62.300 0.157 0.000 1.097 176 V CB 0.024 31.930 31.823 0.138 0.000 1.008 176 V HN 0.078 nan 8.190 nan 0.000 0.463 177 K N 1.833 122.326 120.400 0.155 0.000 2.147 177 K HA -0.208 4.113 4.320 0.001 0.000 0.205 177 K C 2.119 178.818 176.600 0.164 0.000 1.049 177 K CA 2.039 58.408 56.287 0.136 0.000 0.936 177 K CB -0.224 32.341 32.500 0.108 0.000 0.722 177 K HN 0.901 nan 8.250 nan 0.000 0.446 178 H N -0.447 118.671 119.070 0.080 0.000 2.547 178 H HA 0.001 4.558 4.556 0.002 0.000 0.272 178 H C 1.578 176.958 175.328 0.087 0.000 0.989 178 H CA 0.497 56.593 56.048 0.079 0.000 1.214 178 H CB -0.132 29.667 29.762 0.061 0.000 1.389 178 H HN 0.220 nan 8.280 nan 0.000 0.577 179 L N 1.188 122.202 121.223 -0.347 0.000 2.590 179 L HA 0.133 4.473 4.340 0.001 0.000 0.227 179 L C 2.528 179.438 176.870 0.066 0.000 1.099 179 L CA 0.131 54.848 54.840 -0.206 0.000 0.872 179 L CB -0.055 41.842 42.059 -0.270 0.000 1.088 179 L HN 0.158 nan 8.230 nan 0.000 0.479 180 I N -0.914 119.739 120.570 0.137 0.000 2.423 180 I HA -0.285 3.885 4.170 0.001 0.000 0.254 180 I C 2.372 178.640 176.117 0.252 0.000 1.151 180 I CA 1.449 62.906 61.300 0.262 0.000 1.421 180 I CB -0.568 37.467 38.000 0.058 0.000 1.079 180 I HN 0.298 nan 8.210 nan 0.000 0.431 181 K N 0.751 121.224 120.400 0.122 0.000 2.281 181 K HA -0.163 4.157 4.320 0.001 0.000 0.203 181 K C 0.906 177.542 176.600 0.060 0.000 1.046 181 K CA 1.768 58.099 56.287 0.073 0.000 0.938 181 K CB -0.442 32.077 32.500 0.031 0.000 0.737 181 K HN 0.378 nan 8.250 nan 0.000 0.458 182 D N -0.014 120.394 120.400 0.014 0.000 2.340 182 D HA 0.079 4.720 4.640 0.001 0.000 0.220 182 D C -0.315 175.931 176.300 -0.090 0.000 1.039 182 D CA 0.244 54.189 54.000 -0.091 0.000 0.866 182 D CB 0.014 40.671 40.800 -0.238 0.000 0.913 182 D HN 0.088 nan 8.370 nan 0.000 0.523 183 F N 0.601 120.595 119.950 0.073 0.000 2.399 183 F HA 0.090 4.618 4.527 0.001 0.000 0.342 183 F C 1.950 177.877 175.800 0.212 0.000 1.106 183 F CA -0.431 57.675 58.000 0.177 0.000 1.196 183 F CB 1.052 40.134 39.000 0.136 0.000 1.163 183 F HN -0.047 nan 8.300 nan 0.000 0.547 184 H N 0.893 120.197 119.070 0.391 0.000 2.448 184 H HA 0.118 4.675 4.556 0.001 0.000 0.292 184 H C -0.344 175.167 175.328 0.305 0.000 1.035 184 H CA 1.163 57.377 56.048 0.277 0.000 1.349 184 H CB 0.528 30.438 29.762 0.246 0.000 1.425 184 H HN 0.475 nan 8.280 nan 0.000 0.539 185 T N 2.335 117.245 114.554 0.594 0.000 2.952 185 T HA 0.452 4.803 4.350 0.001 0.000 0.305 185 T C -0.326 174.564 174.700 0.318 0.000 1.064 185 T CA -0.610 61.789 62.100 0.497 0.000 1.008 185 T CB 2.095 71.410 68.868 0.746 0.000 1.078 185 T HN 0.343 nan 8.240 nan 0.000 0.459 186 I N -0.388 120.286 120.570 0.174 0.000 2.646 186 I HA 0.792 4.963 4.170 0.001 0.000 0.299 186 I C -0.513 175.676 176.117 0.120 0.000 1.036 186 I CA -0.845 60.444 61.300 -0.019 0.000 1.074 186 I CB 1.942 39.782 38.000 -0.266 0.000 1.258 186 I HN 0.246 nan 8.210 nan 0.000 0.430 187 K N 5.574 126.020 120.400 0.077 0.000 2.920 187 K HA 0.503 4.824 4.320 0.001 0.000 0.175 187 K C -2.915 173.721 176.600 0.060 0.000 1.099 187 K CA -1.456 54.932 56.287 0.168 0.000 0.939 187 K CB 1.420 34.059 32.500 0.232 0.000 1.148 187 K HN 0.532 nan 8.250 nan 0.000 0.613 188 P HA 0.268 nan 4.420 nan 0.000 0.285 188 P C -0.674 176.646 177.300 0.033 0.000 1.285 188 P CA -0.585 62.518 63.100 0.005 0.000 0.854 188 P CB 1.073 32.749 31.700 -0.040 0.000 1.180 189 N N -0.132 118.587 118.700 0.031 0.000 2.476 189 N HA 0.191 4.932 4.740 0.001 0.000 0.287 189 N C 1.260 176.805 175.510 0.058 0.000 1.262 189 N CA -0.643 52.430 53.050 0.038 0.000 0.980 189 N CB 0.154 38.661 38.487 0.034 0.000 1.163 189 N HN 0.316 nan 8.380 nan 0.000 0.592 190 R N -1.016 119.521 120.500 0.062 0.000 2.097 190 R HA -0.262 4.079 4.340 0.001 0.000 0.236 190 R C 1.785 178.133 176.300 0.080 0.000 1.135 190 R CA 1.874 58.011 56.100 0.062 0.000 0.934 190 R CB -0.727 29.606 30.300 0.055 0.000 0.846 190 R HN 0.734 nan 8.270 nan 0.000 0.431 191 H N 0.255 119.325 119.070 -0.001 0.000 2.387 191 H HA -0.042 4.515 4.556 0.001 0.000 0.299 191 H C 1.652 176.979 175.328 -0.002 0.000 1.090 191 H CA 2.070 58.115 56.048 -0.005 0.000 1.332 191 H CB 0.103 29.864 29.762 -0.000 0.000 1.386 191 H HN 0.399 nan 8.280 nan 0.000 0.516 192 E N -0.604 119.605 120.200 0.015 0.000 2.150 192 E HA -0.085 4.265 4.350 0.001 0.000 0.193 192 E C 2.195 178.775 176.600 -0.034 0.000 0.985 192 E CA 0.697 57.080 56.400 -0.029 0.000 0.814 192 E CB -0.006 29.699 29.700 0.008 0.000 0.752 192 E HN 0.550 nan 8.360 nan 0.000 0.466 193 A N 1.180 124.004 122.820 0.007 0.000 2.014 193 A HA -0.165 4.156 4.320 0.001 0.000 0.218 193 A C 1.828 179.417 177.584 0.008 0.000 1.163 193 A CA 0.960 53.059 52.037 0.103 0.000 0.652 193 A CB -0.167 18.924 19.000 0.151 0.000 0.808 193 A HN 0.126 nan 8.150 nan 0.000 0.449 194 E N -0.131 119.991 120.200 -0.129 0.000 2.106 194 E HA -0.126 4.225 4.350 0.001 0.000 0.192 194 E C 1.753 178.203 176.600 -0.251 0.000 0.984 194 E CA 0.962 57.213 56.400 -0.247 0.000 0.806 194 E CB -0.164 29.403 29.700 -0.221 0.000 0.750 194 E HN 0.524 nan 8.360 nan 0.000 0.458 195 I N 0.999 121.438 120.570 -0.218 0.000 2.202 195 I HA -0.221 3.950 4.170 0.001 0.000 0.242 195 I C 2.379 178.453 176.117 -0.072 0.000 1.091 195 I CA 1.294 62.493 61.300 -0.167 0.000 1.368 195 I CB -1.012 36.890 38.000 -0.163 0.000 1.058 195 I HN 0.160 nan 8.210 nan 0.000 0.410 196 L N 0.464 121.695 121.223 0.014 0.000 2.141 196 L HA -0.099 4.242 4.340 0.001 0.000 0.209 196 L C 2.667 179.716 176.870 0.299 0.000 1.094 196 L CA 1.099 56.041 54.840 0.170 0.000 0.763 196 L CB -0.562 41.601 42.059 0.172 0.000 0.908 196 L HN 0.177 nan 8.230 nan 0.000 0.437 197 A N -0.647 122.197 122.820 0.039 0.000 1.943 197 A HA 0.271 4.592 4.320 0.001 0.000 0.213 197 A C 1.791 179.045 177.584 -0.550 0.000 1.181 197 A CA 1.028 52.805 52.037 -0.434 0.000 0.653 197 A CB -0.269 18.035 19.000 -1.160 0.000 0.833 197 A HN 0.463 nan 8.150 nan 0.000 0.451 198 G N -1.881 106.672 108.800 -0.411 0.000 2.131 198 G HA2 -0.085 3.875 3.960 0.001 0.000 0.201 198 G HA3 -0.085 3.875 3.960 0.001 0.000 0.201 198 G C -0.030 174.832 174.900 -0.064 0.000 1.000 198 G CA 0.170 45.155 45.100 -0.192 0.000 0.680 198 G HN 1.554 nan 8.290 nan 0.000 0.514 199 F N -2.738 117.122 119.950 -0.150 0.000 2.678 199 F HA 0.772 5.300 4.527 0.001 0.000 0.308 199 F C -2.988 172.749 175.800 -0.106 0.000 1.118 199 F CA -3.036 54.884 58.000 -0.134 0.000 0.959 199 F CB 0.236 39.134 39.000 -0.169 0.000 1.305 199 F HN -0.028 nan 8.300 nan 0.000 0.443 200 P HA 0.370 nan 4.420 nan 0.000 0.269 200 P C -0.751 176.607 177.300 0.098 0.000 1.209 200 P CA 0.045 63.187 63.100 0.070 0.000 0.776 200 P CB 0.742 32.479 31.700 0.061 0.000 0.876 201 I N 2.080 122.664 120.570 0.023 0.000 2.464 201 I HA 0.150 4.321 4.170 0.001 0.000 0.277 201 I C 1.101 177.212 176.117 -0.010 0.000 1.040 201 I CA -0.066 61.234 61.300 -0.000 0.000 1.153 201 I CB 1.094 39.063 38.000 -0.052 0.000 1.274 201 I HN 0.392 nan 8.210 nan 0.000 0.469 202 T N -0.485 114.061 114.554 -0.013 0.000 3.015 202 T HA 0.216 4.567 4.350 0.001 0.000 0.250 202 T C 0.230 174.909 174.700 -0.036 0.000 1.057 202 T CA 0.187 62.276 62.100 -0.018 0.000 1.066 202 T CB -0.001 68.862 68.868 -0.010 0.000 0.959 202 T HN 0.558 nan 8.240 nan 0.000 0.488 203 D N -0.467 119.895 120.400 -0.064 0.000 2.812 203 D HA 0.312 4.953 4.640 0.001 0.000 0.318 203 D C 0.691 176.899 176.300 -0.153 0.000 1.234 203 D CA -0.583 53.367 54.000 -0.083 0.000 0.989 203 D CB 0.344 41.104 40.800 -0.067 0.000 1.442 203 D HN -0.183 nan 8.370 nan 0.000 0.537 204 T N -0.708 113.745 114.554 -0.169 0.000 2.746 204 T HA -0.101 4.250 4.350 0.001 0.000 0.267 204 T C 0.902 175.406 174.700 -0.327 0.000 1.039 204 T CA 1.508 63.437 62.100 -0.285 0.000 1.142 204 T CB -0.399 68.296 68.868 -0.288 0.000 0.866 204 T HN 0.388 nan 8.240 nan 0.000 0.444 205 D N 1.277 121.544 120.400 -0.221 0.000 2.144 205 D HA -0.089 4.552 4.640 0.001 0.000 0.199 205 D C 1.756 177.960 176.300 -0.159 0.000 0.984 205 D CA 0.953 54.846 54.000 -0.179 0.000 0.834 205 D CB -0.212 40.511 40.800 -0.128 0.000 0.955 205 D HN 0.354 nan 8.370 nan 0.000 0.465 206 D N 0.339 120.654 120.400 -0.143 0.000 2.183 206 D HA -0.037 4.604 4.640 0.001 0.000 0.203 206 D C 2.376 178.610 176.300 -0.108 0.000 0.969 206 D CA 0.154 54.115 54.000 -0.067 0.000 0.842 206 D CB -0.107 40.684 40.800 -0.014 0.000 0.957 206 D HN 0.234 nan 8.370 nan 0.000 0.484 207 L N 0.448 121.477 121.223 -0.324 0.000 2.056 207 L HA -0.091 4.250 4.340 0.001 0.000 0.207 207 L C 2.431 178.968 176.870 -0.556 0.000 1.078 207 L CA 0.702 55.144 54.840 -0.663 0.000 0.749 207 L CB -0.157 41.123 42.059 -1.299 0.000 0.901 207 L HN -0.014 nan 8.230 nan 0.000 0.433 208 I N -0.482 119.896 120.570 -0.319 0.000 2.315 208 I HA -0.291 3.880 4.170 0.001 0.000 0.248 208 I C 2.628 178.765 176.117 0.033 0.000 1.117 208 I CA 1.179 62.486 61.300 0.013 0.000 1.404 208 I CB -0.272 37.721 38.000 -0.012 0.000 1.071 208 I HN 0.226 nan 8.210 nan 0.000 0.419 209 K N 1.364 121.755 120.400 -0.015 0.000 2.057 209 K HA -0.146 4.175 4.320 0.001 0.000 0.206 209 K C 2.233 178.914 176.600 0.135 0.000 1.050 209 K CA 1.360 57.660 56.287 0.022 0.000 0.935 209 K CB -0.047 32.408 32.500 -0.075 0.000 0.715 209 K HN 0.269 nan 8.250 nan 0.000 0.439 210 A N 1.114 124.011 122.820 0.127 0.000 1.858 210 A HA -0.169 4.152 4.320 0.001 0.000 0.216 210 A C 2.154 179.589 177.584 -0.248 0.000 1.190 210 A CA 2.272 54.245 52.037 -0.107 0.000 0.617 210 A CB -0.857 18.032 19.000 -0.183 0.000 0.827 210 A HN 0.554 nan 8.150 nan 0.000 0.443 211 S N 0.233 115.989 115.700 0.094 0.000 2.383 211 S HA -0.170 4.301 4.470 0.001 0.000 0.227 211 S C 1.699 176.422 174.600 0.206 0.000 1.026 211 S CA 1.355 59.743 58.200 0.314 0.000 0.981 211 S CB -0.632 62.860 63.200 0.487 0.000 0.818 211 S HN 0.532 nan 8.310 nan 0.000 0.472 212 N N 0.798 119.583 118.700 0.141 0.000 2.244 212 N HA -0.045 4.696 4.740 0.001 0.000 0.183 212 N C 1.411 176.981 175.510 0.100 0.000 1.016 212 N CA 1.325 54.442 53.050 0.111 0.000 0.866 212 N CB -0.620 37.920 38.487 0.088 0.000 0.980 212 N HN 0.675 nan 8.380 nan 0.000 0.430 213 Y N 0.549 120.814 120.300 -0.057 0.000 2.200 213 Y HA -0.105 4.446 4.550 0.002 0.000 0.290 213 Y C 1.734 177.623 175.900 -0.018 0.000 1.137 213 Y CA 1.277 59.328 58.100 -0.082 0.000 1.163 213 Y CB -0.529 37.842 38.460 -0.148 0.000 0.988 213 Y HN -0.148 nan 8.280 nan 0.000 0.518 214 F N 0.203 120.109 119.950 -0.072 0.000 2.171 214 F HA -0.166 4.362 4.527 0.001 0.000 0.300 214 F C 2.157 177.891 175.800 -0.110 0.000 1.090 214 F CA 1.166 59.078 58.000 -0.147 0.000 1.293 214 F CB -1.131 37.872 39.000 0.005 0.000 1.013 214 F HN 0.062 nan 8.300 nan 0.000 0.486 215 L N -0.770 120.534 121.223 0.135 0.000 2.201 215 L HA -0.067 4.274 4.340 0.001 0.000 0.212 215 L C 2.649 179.528 176.870 0.015 0.000 1.105 215 L CA 1.116 55.996 54.840 0.067 0.000 0.775 215 L CB -1.233 40.866 42.059 0.067 0.000 0.913 215 L HN 0.228 nan 8.230 nan 0.000 0.440 216 G N 0.030 108.816 108.800 -0.023 0.000 2.403 216 G HA2 -0.128 3.833 3.960 0.001 0.000 0.216 216 G HA3 -0.128 3.833 3.960 0.001 0.000 0.216 216 G C 1.577 176.436 174.900 -0.069 0.000 1.154 216 G CA 0.158 45.234 45.100 -0.041 0.000 0.784 216 G HN 0.237 nan 8.290 nan 0.000 0.538 217 L N 0.061 121.205 121.223 -0.132 0.000 2.362 217 L HA 0.171 4.511 4.340 0.001 0.000 0.219 217 L C 2.179 179.035 176.870 -0.023 0.000 1.134 217 L CA 0.845 55.624 54.840 -0.101 0.000 0.807 217 L CB 0.001 41.976 42.059 -0.140 0.000 0.927 217 L HN 0.442 nan 8.230 nan 0.000 0.447 218 G N -0.311 108.486 108.800 -0.005 0.000 2.229 218 G HA2 -0.188 3.773 3.960 0.001 0.000 0.189 218 G HA3 -0.188 3.773 3.960 0.001 0.000 0.189 218 G C 0.240 175.157 174.900 0.028 0.000 1.000 218 G CA -0.544 44.563 45.100 0.012 0.000 0.663 218 G HN 0.165 nan 8.290 nan 0.000 0.493 219 I N 1.605 122.203 120.570 0.047 0.000 2.648 219 I HA 0.149 4.320 4.170 0.001 0.000 0.284 219 I C 1.645 177.762 176.117 0.000 0.000 1.153 219 I CA -0.233 61.104 61.300 0.061 0.000 1.426 219 I CB 0.880 38.934 38.000 0.089 0.000 1.381 219 I HN -0.093 nan 8.210 nan 0.000 0.571 220 K N 5.144 125.489 120.400 -0.092 0.000 2.128 220 K HA 0.155 4.476 4.320 0.001 0.000 0.202 220 K C 0.108 176.609 176.600 -0.164 0.000 1.050 220 K CA 1.133 57.294 56.287 -0.210 0.000 0.966 220 K CB 0.102 32.282 32.500 -0.534 0.000 0.759 220 K HN 0.508 nan 8.250 nan 0.000 0.454 221 K N 1.289 121.620 120.400 -0.115 0.000 2.471 221 K HA 0.382 4.703 4.320 0.001 0.000 0.252 221 K C -1.074 175.493 176.600 -0.054 0.000 0.938 221 K CA -0.528 55.728 56.287 -0.052 0.000 0.796 221 K CB 2.915 35.506 32.500 0.151 0.000 1.161 221 K HN -0.270 nan 8.250 nan 0.000 0.425 222 V N 3.738 123.517 119.914 -0.225 0.000 2.417 222 V HA 0.512 4.633 4.120 0.001 0.000 0.291 222 V C -1.020 174.841 176.094 -0.388 0.000 1.024 222 V CA -0.750 61.472 62.300 -0.129 0.000 0.861 222 V CB 0.738 32.637 31.823 0.127 0.000 0.985 222 V HN 0.557 nan 8.190 nan 0.000 0.436 223 F N 4.916 125.005 119.950 0.232 0.000 2.499 223 F HA 0.625 5.153 4.527 0.001 0.000 0.333 223 F C -0.118 175.788 175.800 0.176 0.000 1.138 223 F CA -0.517 57.631 58.000 0.248 0.000 0.945 223 F CB 1.576 40.768 39.000 0.321 0.000 1.181 223 F HN 0.237 nan 8.300 nan 0.000 0.435 224 I N 2.678 123.461 120.570 0.355 0.000 2.354 224 I HA 0.276 4.447 4.170 0.001 0.000 0.286 224 I C -0.190 176.020 176.117 0.154 0.000 1.007 224 I CA -0.420 61.028 61.300 0.245 0.000 1.167 224 I CB 1.421 39.588 38.000 0.278 0.000 1.320 224 I HN 0.445 nan 8.210 nan 0.000 0.458 225 S N 7.037 122.752 115.700 0.024 0.000 2.531 225 S HA 0.348 4.819 4.470 0.001 0.000 0.279 225 S C 0.519 175.131 174.600 0.020 0.000 1.305 225 S CA -0.284 57.882 58.200 -0.057 0.000 1.058 225 S CB 0.559 63.682 63.200 -0.130 0.000 0.899 225 S HN 0.463 nan 8.310 nan 0.000 0.493 226 L N 2.594 123.839 121.223 0.037 0.000 3.209 226 L HA 0.255 4.596 4.340 0.001 0.000 0.279 226 L C 0.177 177.070 176.870 0.039 0.000 1.301 226 L CA -0.296 54.575 54.840 0.051 0.000 1.004 226 L CB -0.469 41.640 42.059 0.083 0.000 1.402 226 L HN 0.527 nan 8.230 nan 0.000 0.577 227 D N 1.683 122.095 120.400 0.020 0.000 4.207 227 D HA -0.377 4.264 4.640 0.001 0.000 0.160 227 D C 1.641 177.959 176.300 0.030 0.000 0.724 227 D CA 2.361 56.372 54.000 0.018 0.000 1.104 227 D CB -0.688 40.121 40.800 0.016 0.000 0.509 227 D HN 0.303 nan 8.370 nan 0.000 0.475 228 A N 0.068 122.907 122.820 0.032 0.000 2.014 228 A HA -0.078 4.243 4.320 0.001 0.000 0.218 228 A C 1.371 178.989 177.584 0.056 0.000 1.163 228 A CA 1.879 53.939 52.037 0.038 0.000 0.652 228 A CB -0.133 18.883 19.000 0.027 0.000 0.808 228 A HN 0.422 nan 8.150 nan 0.000 0.449 229 D N -0.435 120.004 120.400 0.065 0.000 2.349 229 D HA 0.306 4.947 4.640 0.001 0.000 0.224 229 D C 1.321 177.696 176.300 0.124 0.000 1.029 229 D CA 1.171 55.225 54.000 0.089 0.000 0.879 229 D CB 0.099 40.949 40.800 0.084 0.000 0.906 229 D HN 0.565 nan 8.370 nan 0.000 0.528 230 G N 0.784 109.653 108.800 0.115 0.000 2.484 230 G HA2 -0.216 3.745 3.960 0.001 0.000 0.225 230 G HA3 -0.216 3.745 3.960 0.001 0.000 0.225 230 G C -0.706 174.273 174.900 0.132 0.000 1.250 230 G CA -0.556 44.632 45.100 0.147 0.000 0.926 230 G HN 0.118 nan 8.290 nan 0.000 0.581 231 I N 0.382 121.066 120.570 0.190 0.000 2.465 231 I HA 0.581 4.752 4.170 0.001 0.000 0.291 231 I C -0.583 175.735 176.117 0.334 0.000 1.014 231 I CA -0.610 60.814 61.300 0.206 0.000 1.093 231 I CB 1.381 39.498 38.000 0.196 0.000 1.267 231 I HN 0.551 nan 8.210 nan 0.000 0.431 232 F N 8.311 128.379 119.950 0.197 0.000 2.420 232 F HA 0.594 5.122 4.527 0.002 0.000 0.342 232 F C -0.754 175.185 175.800 0.231 0.000 1.113 232 F CA -0.465 57.633 58.000 0.162 0.000 1.059 232 F CB 0.930 39.991 39.000 0.101 0.000 1.128 232 F HN 0.394 nan 8.300 nan 0.000 0.475 233 Y N 3.217 123.130 120.300 -0.645 0.000 2.576 233 Y HA 0.705 5.256 4.550 0.001 0.000 0.346 233 Y C -1.507 174.004 175.900 -0.648 0.000 1.018 233 Y CA -1.541 56.258 58.100 -0.501 0.000 1.050 233 Y CB 1.500 39.831 38.460 -0.215 0.000 1.280 233 Y HN 0.622 nan 8.280 nan 0.000 0.474 234 N N 1.011 119.569 118.700 -0.237 0.000 2.600 234 N HA 0.165 4.905 4.740 0.001 0.000 0.272 234 N C -1.657 173.810 175.510 -0.072 0.000 1.095 234 N CA -0.496 52.483 53.050 -0.119 0.000 0.993 234 N CB 1.467 39.946 38.487 -0.014 0.000 1.603 234 N HN 0.941 nan 8.380 nan 0.000 0.526 235 D N 1.623 122.018 120.400 -0.009 0.000 2.503 235 D HA 0.320 4.961 4.640 0.001 0.000 0.218 235 D C 1.133 177.437 176.300 0.006 0.000 1.183 235 D CA 0.458 54.449 54.000 -0.014 0.000 0.827 235 D CB 0.153 40.957 40.800 0.007 0.000 1.034 235 D HN 0.755 nan 8.370 nan 0.000 0.510 236 G N -0.442 108.371 108.800 0.022 0.000 2.308 236 G HA2 -0.335 3.626 3.960 0.001 0.000 0.221 236 G HA3 -0.335 3.626 3.960 0.001 0.000 0.221 236 G C 0.952 175.870 174.900 0.031 0.000 1.032 236 G CA 0.259 45.375 45.100 0.027 0.000 0.623 236 G HN 0.304 nan 8.290 nan 0.000 0.506 237 V N 0.518 120.452 119.914 0.033 0.000 2.627 237 V HA 0.372 4.493 4.120 0.001 0.000 0.239 237 V C 1.380 177.504 176.094 0.049 0.000 1.077 237 V CA 1.770 64.091 62.300 0.036 0.000 1.103 237 V CB 0.714 32.556 31.823 0.032 0.000 0.802 237 V HN 0.349 nan 8.190 nan 0.000 0.482 238 S N -0.644 115.099 115.700 0.072 0.000 2.475 238 S HA 0.599 5.070 4.470 0.001 0.000 0.298 238 S C -0.822 173.845 174.600 0.112 0.000 1.119 238 S CA -0.344 57.926 58.200 0.117 0.000 1.085 238 S CB 1.789 65.093 63.200 0.173 0.000 1.028 238 S HN 0.512 nan 8.310 nan 0.000 0.489 239 C N 2.714 122.006 119.300 -0.014 0.000 2.686 239 C HA 0.950 5.411 4.460 0.001 0.000 0.318 239 C C 0.169 174.790 174.990 -0.615 0.000 1.160 239 C CA 0.267 59.096 59.018 -0.315 0.000 1.396 239 C CB 0.535 28.229 27.740 -0.077 0.000 1.924 239 C HN 1.090 nan 8.230 nan 0.000 0.471 240 G N 3.538 111.518 108.800 -1.367 0.000 2.428 240 G HA2 0.565 4.526 3.960 0.001 0.000 0.304 240 G HA3 0.565 4.526 3.960 0.001 0.000 0.304 240 G C -2.230 172.116 174.900 -0.924 0.000 1.303 240 G CA -0.415 44.020 45.100 -1.108 0.000 0.825 240 G HN 0.844 nan 8.290 nan 0.000 0.484 241 K N 0.035 120.258 120.400 -0.295 0.000 2.553 241 K HA 0.634 4.955 4.320 0.001 0.000 0.250 241 K C -1.633 175.066 176.600 0.165 0.000 0.953 241 K CA -0.652 55.690 56.287 0.091 0.000 0.800 241 K CB 1.759 34.467 32.500 0.346 0.000 1.243 241 K HN 0.460 nan 8.250 nan 0.000 0.435 242 I N 3.268 123.992 120.570 0.256 0.000 2.545 242 I HA 0.427 4.598 4.170 0.001 0.000 0.292 242 I C -0.642 175.650 176.117 0.292 0.000 1.040 242 I CA -0.798 60.651 61.300 0.248 0.000 1.068 242 I CB 2.223 40.327 38.000 0.173 0.000 1.251 242 I HN 0.479 nan 8.210 nan 0.000 0.424 243 K N 4.326 124.926 120.400 0.333 0.000 2.469 243 K HA 0.850 5.171 4.320 0.001 0.000 0.254 243 K C -1.618 175.205 176.600 0.373 0.000 0.939 243 K CA -0.575 55.897 56.287 0.308 0.000 0.812 243 K CB 2.452 35.070 32.500 0.197 0.000 1.301 243 K HN 0.701 nan 8.250 nan 0.000 0.433 244 A N 1.608 124.563 122.820 0.225 0.000 2.312 244 A HA 0.499 4.819 4.320 0.001 0.000 0.326 244 A C -0.131 177.403 177.584 -0.085 0.000 1.172 244 A CA -0.569 51.421 52.037 -0.078 0.000 0.821 244 A CB 0.913 19.741 19.000 -0.287 0.000 1.166 244 A HN 0.798 nan 8.150 nan 0.000 0.493 245 T N -0.592 113.869 114.554 -0.155 0.000 2.881 245 T HA 0.512 4.863 4.350 0.001 0.000 0.278 245 T C 0.014 174.638 174.700 -0.126 0.000 0.982 245 T CA -0.043 61.999 62.100 -0.098 0.000 0.989 245 T CB 0.779 69.599 68.868 -0.080 0.000 1.058 245 T HN 0.747 nan 8.240 nan 0.000 0.529 246 E N -1.358 118.792 120.200 -0.082 0.000 2.791 246 E HA -0.130 4.221 4.350 0.001 0.000 0.271 246 E C -0.612 175.944 176.600 -0.072 0.000 1.044 246 E CA 0.373 56.727 56.400 -0.077 0.000 0.814 246 E CB -2.238 27.407 29.700 -0.092 0.000 1.400 246 E HN 0.580 nan 8.360 nan 0.000 0.423 247 V N 1.750 121.629 119.914 -0.059 0.000 2.348 247 V HA 0.180 4.301 4.120 0.001 0.000 0.270 247 V C 0.405 176.485 176.094 -0.023 0.000 1.037 247 V CA -0.382 61.892 62.300 -0.042 0.000 0.872 247 V CB 1.431 33.236 31.823 -0.030 0.000 1.002 247 V HN -0.025 nan 8.190 nan 0.000 0.464 248 D N 3.649 124.036 120.400 -0.022 0.000 2.256 248 D HA 0.404 5.045 4.640 0.001 0.000 0.240 248 D C -0.076 176.218 176.300 -0.010 0.000 1.062 248 D CA -0.083 53.907 54.000 -0.016 0.000 0.832 248 D CB 2.340 43.128 40.800 -0.021 0.000 1.135 248 D HN 0.471 nan 8.370 nan 0.000 0.484 249 V N 0.262 120.172 119.914 -0.007 0.000 2.539 249 V HA 0.440 4.561 4.120 0.001 0.000 0.292 249 V C 0.626 176.713 176.094 -0.012 0.000 1.045 249 V CA -0.246 62.052 62.300 -0.003 0.000 0.945 249 V CB 2.183 34.008 31.823 0.003 0.000 0.993 249 V HN 0.404 nan 8.190 nan 0.000 0.464 250 K N 2.984 123.376 120.400 -0.013 0.000 2.273 250 K HA 0.285 4.606 4.320 0.001 0.000 0.206 250 K C 0.181 176.768 176.600 -0.022 0.000 1.072 250 K CA 0.430 56.699 56.287 -0.030 0.000 0.953 250 K CB 0.313 32.781 32.500 -0.054 0.000 1.043 250 K HN 0.778 nan 8.250 nan 0.000 0.477 251 N N -0.296 118.400 118.700 -0.007 0.000 2.397 251 N HA 0.116 4.856 4.740 0.001 0.000 0.291 251 N C 0.035 175.555 175.510 0.017 0.000 1.065 251 N CA -0.252 52.799 53.050 0.002 0.000 0.884 251 N CB 2.146 40.634 38.487 0.003 0.000 1.551 251 N HN -0.236 nan 8.380 nan 0.000 0.487 252 V N 0.780 120.702 119.914 0.014 0.000 2.878 252 V HA 0.055 4.176 4.120 0.001 0.000 0.250 252 V C 0.534 176.643 176.094 0.024 0.000 1.075 252 V CA 0.858 63.169 62.300 0.019 0.000 1.096 252 V CB -0.644 31.187 31.823 0.013 0.000 0.724 252 V HN 0.740 nan 8.190 nan 0.000 0.467 253 T N 1.977 116.544 114.554 0.023 0.000 2.792 253 T HA 0.364 4.715 4.350 0.001 0.000 0.286 253 T C 1.259 175.978 174.700 0.032 0.000 0.970 253 T CA 1.170 63.286 62.100 0.026 0.000 1.187 253 T CB 0.196 69.080 68.868 0.026 0.000 0.915 253 T HN 0.797 nan 8.240 nan 0.000 0.529 254 G N 2.203 111.022 108.800 0.031 0.000 2.176 254 G HA2 -0.198 3.763 3.960 0.001 0.000 0.232 254 G HA3 -0.198 3.763 3.960 0.001 0.000 0.232 254 G C 1.048 175.969 174.900 0.035 0.000 0.986 254 G CA 0.152 45.269 45.100 0.028 0.000 0.643 254 G HN 0.971 nan 8.290 nan 0.000 0.522 255 A N 0.417 123.263 122.820 0.043 0.000 1.897 255 A HA 0.423 4.744 4.320 0.001 0.000 0.215 255 A C 2.684 180.319 177.584 0.084 0.000 1.181 255 A CA 2.186 54.258 52.037 0.058 0.000 0.620 255 A CB -0.868 18.163 19.000 0.051 0.000 0.821 255 A HN 1.529 nan 8.150 nan 0.000 0.443 256 G N -0.359 108.483 108.800 0.070 0.000 2.484 256 G HA2 -0.130 3.831 3.960 0.001 0.000 0.218 256 G HA3 -0.130 3.831 3.960 0.001 0.000 0.218 256 G C 0.972 175.940 174.900 0.113 0.000 1.130 256 G CA 1.096 46.253 45.100 0.094 0.000 0.784 256 G HN 0.444 nan 8.290 nan 0.000 0.543 257 D N 0.925 121.363 120.400 0.064 0.000 2.097 257 D HA -0.049 4.592 4.640 0.001 0.000 0.197 257 D C 2.752 179.062 176.300 0.017 0.000 0.984 257 D CA 1.067 55.085 54.000 0.029 0.000 0.826 257 D CB -0.324 40.474 40.800 -0.002 0.000 0.973 257 D HN 0.218 nan 8.370 nan 0.000 0.460 258 S N 0.036 115.752 115.700 0.027 0.000 2.402 258 S HA -0.097 4.374 4.470 0.001 0.000 0.229 258 S C 1.634 176.234 174.600 0.001 0.000 1.021 258 S CA 0.241 58.442 58.200 0.002 0.000 0.974 258 S CB -0.261 62.944 63.200 0.010 0.000 0.800 258 S HN 0.231 nan 8.310 nan 0.000 0.484 259 F N 2.196 122.112 119.950 -0.056 0.000 2.146 259 F HA -0.089 4.439 4.527 0.002 0.000 0.298 259 F C 2.100 177.823 175.800 -0.128 0.000 1.096 259 F CA 0.928 58.880 58.000 -0.080 0.000 1.275 259 F CB -0.341 38.625 39.000 -0.057 0.000 1.008 259 F HN -0.049 nan 8.300 nan 0.000 0.480 260 V N 0.353 120.274 119.914 0.012 0.000 2.407 260 V HA -0.302 3.818 4.120 0.001 0.000 0.248 260 V C 2.681 178.665 176.094 -0.183 0.000 1.055 260 V CA 1.693 63.949 62.300 -0.073 0.000 1.049 260 V CB -1.511 30.327 31.823 0.025 0.000 0.662 260 V HN 0.461 nan 8.190 nan 0.000 0.455 261 A N 0.522 123.259 122.820 -0.138 0.000 1.933 261 A HA -0.064 4.257 4.320 0.001 0.000 0.218 261 A C 2.390 179.888 177.584 -0.143 0.000 1.175 261 A CA 1.814 53.779 52.037 -0.121 0.000 0.628 261 A CB -1.039 17.910 19.000 -0.085 0.000 0.814 261 A HN 0.530 nan 8.150 nan 0.000 0.444 262 G N -0.396 108.274 108.800 -0.217 0.000 2.421 262 G HA2 -0.062 3.899 3.960 0.001 0.000 0.217 262 G HA3 -0.062 3.899 3.960 0.001 0.000 0.217 262 G C 1.501 176.175 174.900 -0.376 0.000 1.143 262 G CA 0.845 45.843 45.100 -0.169 0.000 0.784 262 G HN 0.431 nan 8.290 nan 0.000 0.541 263 L N 0.712 121.541 121.223 -0.657 0.000 2.093 263 L HA 0.038 4.378 4.340 0.001 0.000 0.208 263 L C 3.144 179.445 176.870 -0.949 0.000 1.085 263 L CA 0.953 55.219 54.840 -0.957 0.000 0.755 263 L CB -0.638 40.823 42.059 -0.997 0.000 0.904 263 L HN 0.308 nan 8.230 nan 0.000 0.435 264 G N -0.842 107.634 108.800 -0.540 0.000 2.421 264 G HA2 -0.353 3.608 3.960 0.001 0.000 0.216 264 G HA3 -0.353 3.608 3.960 0.001 0.000 0.216 264 G C 1.501 176.242 174.900 -0.264 0.000 1.171 264 G CA 0.814 45.709 45.100 -0.341 0.000 0.775 264 G HN 0.340 nan 8.290 nan 0.000 0.543 265 Y N 1.826 121.926 120.300 -0.333 0.000 2.145 265 Y HA -0.046 4.505 4.550 0.001 0.000 0.286 265 Y C 2.819 178.473 175.900 -0.409 0.000 1.145 265 Y CA 1.844 59.734 58.100 -0.349 0.000 1.148 265 Y CB -0.525 37.682 38.460 -0.422 0.000 0.981 265 Y HN 0.133 nan 8.280 nan 0.000 0.507 266 G N -0.285 108.314 108.800 -0.335 0.000 2.440 266 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 266 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 266 G C 0.465 175.248 174.900 -0.194 0.000 1.154 266 G CA 0.576 45.488 45.100 -0.314 0.000 0.767 266 G HN 0.283 nan 8.290 nan 0.000 0.552 273 I N 0.984 121.523 120.570 -0.052 0.000 2.248 273 I HA -0.303 3.868 4.170 0.001 0.000 0.248 273 I C 1.883 177.814 176.117 -0.309 0.000 1.107 273 I CA 1.785 63.017 61.300 -0.113 0.000 1.373 273 I CB 0.301 38.244 38.000 -0.096 0.000 1.055 273 I HN 0.445 nan 8.210 nan 0.000 0.418 274 E N 0.186 120.197 120.200 -0.316 0.000 2.110 274 E HA -0.226 4.125 4.350 0.001 0.000 0.193 274 E C 1.600 178.037 176.600 -0.272 0.000 0.988 274 E CA 1.375 57.569 56.400 -0.343 0.000 0.804 274 E CB -0.095 29.489 29.700 -0.193 0.000 0.745 274 E HN 0.576 nan 8.360 nan 0.000 0.458 275 D N 0.419 120.709 120.400 -0.184 0.000 2.234 275 D HA -0.038 4.603 4.640 0.001 0.000 0.205 275 D C 1.984 178.223 176.300 -0.102 0.000 0.962 275 D CA 0.604 54.523 54.000 -0.136 0.000 0.855 275 D CB 0.104 40.861 40.800 -0.072 0.000 0.951 275 D HN 0.207 nan 8.370 nan 0.000 0.500 276 I N 0.639 121.133 120.570 -0.127 0.000 2.252 276 I HA -0.200 3.971 4.170 0.001 0.000 0.245 276 I C 2.430 178.418 176.117 -0.215 0.000 1.102 276 I CA 0.555 61.759 61.300 -0.160 0.000 1.385 276 I CB -0.123 37.772 38.000 -0.176 0.000 1.064 276 I HN -0.144 nan 8.210 nan 0.000 0.414 277 V N 1.027 120.830 119.914 -0.186 0.000 2.343 277 V HA -0.282 3.839 4.120 0.001 0.000 0.247 277 V C 2.411 178.448 176.094 -0.094 0.000 1.051 277 V CA 1.849 64.102 62.300 -0.078 0.000 1.036 277 V CB -0.674 31.116 31.823 -0.055 0.000 0.654 277 V HN 0.389 nan 8.190 nan 0.000 0.451 278 K N -1.003 119.234 120.400 -0.271 0.000 2.062 278 K HA -0.104 4.217 4.320 0.001 0.000 0.205 278 K C 2.086 178.619 176.600 -0.111 0.000 1.051 278 K CA 1.518 57.514 56.287 -0.485 0.000 0.941 278 K CB -0.264 31.758 32.500 -0.798 0.000 0.719 278 K HN 0.431 nan 8.250 nan 0.000 0.440 279 F N 1.907 121.748 119.950 -0.181 0.000 2.084 279 F HA -0.067 4.461 4.527 0.001 0.000 0.296 279 F C 1.236 176.925 175.800 -0.184 0.000 1.111 279 F CA 0.715 58.626 58.000 -0.149 0.000 1.224 279 F CB -0.248 38.653 39.000 -0.164 0.000 0.991 279 F HN -0.079 nan 8.300 nan 0.000 0.471 285 N N 2.140 120.876 118.700 0.061 0.000 2.188 285 N HA 0.126 4.867 4.740 0.001 0.000 0.184 285 N C 1.627 177.152 175.510 0.025 0.000 1.018 285 N CA 1.692 54.762 53.050 0.034 0.000 0.858 285 N CB -0.398 38.094 38.487 0.008 0.000 0.989 285 N HN 0.564 nan 8.380 nan 0.000 0.426 286 I N 0.596 121.170 120.570 0.007 0.000 2.252 286 I HA -0.195 3.976 4.170 0.001 0.000 0.245 286 I C 1.774 177.966 176.117 0.125 0.000 1.102 286 I CA 1.040 62.357 61.300 0.028 0.000 1.385 286 I CB -0.404 37.551 38.000 -0.074 0.000 1.064 286 I HN 0.079 nan 8.210 nan 0.000 0.414 287 T N 0.723 115.326 114.554 0.083 0.000 2.904 287 T HA -0.055 4.295 4.350 0.001 0.000 0.267 287 T C 1.934 176.692 174.700 0.096 0.000 1.059 287 T CA 1.013 63.170 62.100 0.094 0.000 1.137 287 T CB -0.120 68.780 68.868 0.054 0.000 0.879 287 T HN 0.259 nan 8.240 nan 0.000 0.467 288 I N 1.704 122.319 120.570 0.075 0.000 2.546 288 I HA -0.107 4.064 4.170 0.001 0.000 0.255 288 I C 2.253 178.403 176.117 0.055 0.000 1.163 288 I CA 0.871 62.205 61.300 0.056 0.000 1.457 288 I CB 0.021 38.046 38.000 0.042 0.000 1.092 288 I HN 0.265 nan 8.210 nan 0.000 0.434 289 S N -1.353 114.394 115.700 0.078 0.000 2.593 289 S HA -0.024 4.447 4.470 0.001 0.000 0.217 289 S C 0.756 175.400 174.600 0.073 0.000 0.966 289 S CA -0.133 58.107 58.200 0.067 0.000 0.914 289 S CB -0.310 62.935 63.200 0.075 0.000 0.776 289 S HN 0.381 nan 8.310 nan 0.000 0.523 290 H N 0.683 119.748 119.070 -0.008 0.000 2.621 290 H HA 0.399 4.956 4.556 0.001 0.000 0.360 290 H C 0.296 175.583 175.328 -0.069 0.000 1.163 290 H CA -0.435 55.562 56.048 -0.085 0.000 1.194 290 H CB 1.862 31.508 29.762 -0.193 0.000 1.649 290 H HN 0.084 nan 8.280 nan 0.000 0.532 291 E N 1.528 121.594 120.200 -0.223 0.000 2.152 291 E HA -0.058 4.293 4.350 0.001 0.000 0.192 291 E C -0.017 176.622 176.600 0.065 0.000 0.983 291 E CA 0.737 57.086 56.400 -0.085 0.000 0.818 291 E CB 0.460 30.057 29.700 -0.171 0.000 0.758 291 E HN 0.544 nan 8.360 nan 0.000 0.467 292 E N 0.221 120.589 120.200 0.280 0.000 2.349 292 E HA 0.046 4.397 4.350 0.001 0.000 0.262 292 E C 1.331 177.990 176.600 0.099 0.000 1.088 292 E CA 0.101 56.603 56.400 0.170 0.000 0.899 292 E CB 0.919 30.700 29.700 0.135 0.000 1.044 292 E HN 0.082 nan 8.360 nan 0.000 0.420 293 T N -1.434 113.153 114.554 0.056 0.000 2.929 293 T HA -0.004 4.347 4.350 0.001 0.000 0.271 293 T C 1.051 175.763 174.700 0.020 0.000 1.085 293 T CA 0.818 62.942 62.100 0.040 0.000 1.125 293 T CB -0.034 68.859 68.868 0.042 0.000 0.874 293 T HN 0.284 nan 8.240 nan 0.000 0.494 294 I N 0.877 121.444 120.570 -0.006 0.000 2.569 294 I HA 0.265 4.436 4.170 0.001 0.000 0.290 294 I C -0.544 175.506 176.117 -0.113 0.000 1.088 294 I CA -1.084 60.203 61.300 -0.021 0.000 1.047 294 I CB 2.166 40.172 38.000 0.010 0.000 1.237 294 I HN 0.130 nan 8.210 nan 0.000 0.421 295 H N 7.635 126.583 119.070 -0.203 0.000 2.819 295 H HA 0.204 4.761 4.556 0.002 0.000 0.303 295 H C -1.894 173.291 175.328 -0.238 0.000 1.058 295 H CA -1.672 54.158 56.048 -0.363 0.000 1.471 295 H CB 1.473 31.108 29.762 -0.212 0.000 1.480 295 H HN 0.348 nan 8.280 nan 0.000 0.517 296 P HA -0.114 nan 4.420 nan 0.000 0.217 296 P C -0.139 177.230 177.300 0.116 0.000 1.148 296 P CA 1.173 64.294 63.100 0.036 0.000 0.828 296 P CB 0.454 32.144 31.700 -0.017 0.000 0.783 300 L N 0.656 121.862 121.223 -0.028 0.000 2.013 300 L HA -0.139 4.202 4.340 0.001 0.000 0.212 300 L C 2.047 178.900 176.870 -0.029 0.000 1.073 300 L CA 3.666 58.501 54.840 -0.009 0.000 0.753 300 L CB -0.898 41.196 42.059 0.057 0.000 0.890 300 L HN 0.923 nan 8.230 nan 0.000 0.432 301 D N -1.925 118.462 120.400 -0.022 0.000 2.123 301 D HA -0.244 4.397 4.640 0.001 0.000 0.196 301 D C 2.035 178.296 176.300 -0.064 0.000 0.992 301 D CA 1.965 55.949 54.000 -0.027 0.000 0.833 301 D CB -1.314 39.477 40.800 -0.016 0.000 0.954 301 D HN 0.548 nan 8.370 nan 0.000 0.455 302 T N -1.458 113.038 114.554 -0.097 0.000 2.904 302 T HA -0.068 4.283 4.350 0.001 0.000 0.267 302 T C 2.081 176.676 174.700 -0.175 0.000 1.059 302 T CA 1.179 63.198 62.100 -0.135 0.000 1.137 302 T CB -0.770 67.992 68.868 -0.177 0.000 0.879 302 T HN 0.093 nan 8.240 nan 0.000 0.467 303 V N 1.626 121.404 119.914 -0.227 0.000 2.307 303 V HA 0.006 4.127 4.120 0.001 0.000 0.245 303 V C 2.823 178.738 176.094 -0.299 0.000 1.045 303 V CA 1.443 63.524 62.300 -0.365 0.000 1.024 303 V CB -0.736 30.698 31.823 -0.649 0.000 0.651 303 V HN 0.447 nan 8.190 nan 0.000 0.449 304 L N 0.129 121.248 121.223 -0.173 0.000 2.141 304 L HA -0.120 4.221 4.340 0.001 0.000 0.209 304 L C 2.687 179.537 176.870 -0.034 0.000 1.094 304 L CA 1.419 56.229 54.840 -0.050 0.000 0.763 304 L CB -0.735 41.344 42.059 0.034 0.000 0.908 304 L HN 0.373 nan 8.230 nan 0.000 0.437 305 A N -0.356 122.432 122.820 -0.055 0.000 1.929 305 A HA -0.191 4.129 4.320 0.001 0.000 0.216 305 A C 2.412 179.965 177.584 -0.051 0.000 1.176 305 A CA 1.376 53.388 52.037 -0.043 0.000 0.628 305 A CB -0.283 18.688 19.000 -0.049 0.000 0.816 305 A HN 0.229 nan 8.150 nan 0.000 0.444 306 K N -0.693 119.658 120.400 -0.082 0.000 2.228 306 K HA -0.010 4.311 4.320 0.001 0.000 0.202 306 K C 1.842 178.407 176.600 -0.058 0.000 1.051 306 K CA 0.968 57.202 56.287 -0.088 0.000 0.960 306 K CB -0.164 32.266 32.500 -0.118 0.000 0.743 306 K HN 0.389 nan 8.250 nan 0.000 0.458 307 L N 1.747 122.960 121.223 -0.018 0.000 2.093 307 L HA -0.113 4.228 4.340 0.001 0.000 0.208 307 L C 2.089 179.052 176.870 0.154 0.000 1.085 307 L CA 1.790 56.702 54.840 0.121 0.000 0.755 307 L CB -0.300 41.814 42.059 0.092 0.000 0.904 307 L HN 0.180 nan 8.230 nan 0.000 0.435 308 E N -0.416 119.828 120.200 0.073 0.000 2.107 308 E HA -0.232 4.119 4.350 0.001 0.000 0.191 308 E C 1.780 178.399 176.600 0.031 0.000 0.982 308 E CA 0.941 57.381 56.400 0.068 0.000 0.809 308 E CB 0.053 29.776 29.700 0.039 0.000 0.756 308 E HN 0.453 nan 8.360 nan 0.000 0.459 309 K N 0.028 120.418 120.400 -0.016 0.000 2.525 309 K HA 0.047 4.368 4.320 0.001 0.000 0.192 309 K C -0.182 176.344 176.600 -0.122 0.000 1.029 309 K CA 0.311 56.564 56.287 -0.056 0.000 1.029 309 K CB 0.505 32.969 32.500 -0.061 0.000 0.814 309 K HN -0.039 nan 8.250 nan 0.000 0.503 310 T N 0.768 115.213 114.554 -0.182 0.000 2.837 310 T HA 0.172 4.523 4.350 0.001 0.000 0.285 310 T C -0.136 174.249 174.700 -0.526 0.000 0.984 310 T CA -0.395 61.435 62.100 -0.451 0.000 1.049 310 T CB 1.676 70.063 68.868 -0.801 0.000 0.947 310 T HN -0.116 nan 8.240 nan 0.000 0.472 311 T N 3.663 117.929 114.554 -0.481 0.000 2.744 311 T HA 0.374 4.725 4.350 0.001 0.000 0.291 311 T C -0.658 173.824 174.700 -0.364 0.000 0.957 311 T CA -0.479 61.451 62.100 -0.283 0.000 1.002 311 T CB 0.242 69.030 68.868 -0.134 0.000 0.919 311 T HN 0.467 nan 8.240 nan 0.000 0.468 312 W N 1.503 122.818 121.300 0.024 0.000 2.570 312 W HA 0.509 5.169 4.660 0.001 0.000 0.337 312 W C 0.414 176.955 176.519 0.037 0.000 1.067 312 W CA -0.964 56.401 57.345 0.035 0.000 1.229 312 W CB 0.911 30.396 29.460 0.041 0.000 1.355 312 W HN 0.491 nan 8.180 nan 0.000 0.555 313 E N 1.998 122.380 120.200 0.304 0.000 2.092 313 E HA 0.223 4.574 4.350 0.001 0.000 0.271 313 E C -0.781 175.939 176.600 0.200 0.000 0.919 313 E CA -0.432 56.083 56.400 0.193 0.000 0.760 313 E CB 1.103 30.891 29.700 0.146 0.000 1.106 313 E HN 0.415 nan 8.360 nan 0.000 0.408 314 E N 2.591 122.877 120.200 0.144 0.000 2.212 314 E HA 0.365 4.716 4.350 0.001 0.000 0.268 314 E C -0.807 175.805 176.600 0.019 0.000 0.902 314 E CA -0.597 55.857 56.400 0.091 0.000 0.779 314 E CB 2.163 31.905 29.700 0.070 0.000 1.172 314 E HN 0.340 nan 8.360 nan 0.000 0.409 315 E N 1.815 121.979 120.200 -0.060 0.000 2.292 315 E HA 0.338 4.689 4.350 0.001 0.000 0.272 315 E C -1.203 175.102 176.600 -0.491 0.000 0.881 315 E CA -0.711 55.549 56.400 -0.234 0.000 0.754 315 E CB 2.225 31.806 29.700 -0.198 0.000 1.201 315 E HN 0.134 nan 8.360 nan 0.000 0.425 316 K N 2.616 122.700 120.400 -0.526 0.000 2.426 316 K HA 0.416 4.736 4.320 0.001 0.000 0.254 316 K C -1.366 174.906 176.600 -0.546 0.000 0.936 316 K CA -0.668 55.319 56.287 -0.500 0.000 0.801 316 K CB 1.496 33.887 32.500 -0.182 0.000 1.139 316 K HN 0.416 nan 8.250 nan 0.000 0.424 317 Y N 0.530 120.804 120.300 -0.045 0.000 2.409 317 Y HA 0.260 4.811 4.550 0.002 0.000 0.339 317 Y C 0.343 176.238 175.900 -0.010 0.000 1.033 317 Y CA -0.893 57.200 58.100 -0.011 0.000 1.094 317 Y CB 1.559 40.028 38.460 0.015 0.000 1.210 317 Y HN 0.596 nan 8.280 nan 0.000 0.456 318 D N 0.349 120.839 120.400 0.150 0.000 2.530 318 D HA 0.712 5.353 4.640 0.001 0.000 0.282 318 D C 0.040 176.393 176.300 0.087 0.000 1.204 318 D CA 0.772 54.826 54.000 0.089 0.000 1.093 318 D CB 0.643 41.480 40.800 0.062 0.000 1.154 318 D HN 0.758 nan 8.370 nan 0.000 0.593 319 L N 0.000 121.259 121.223 0.059 0.000 2.949 319 L HA 0.000 4.341 4.340 0.001 0.000 0.249 319 L CA 0.000 54.868 54.840 0.048 0.000 0.813 319 L CB 0.000 42.085 42.059 0.043 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502