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 2i0o_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLGAYLSEPL TTKDSSDESN EFLASGSSSM QGWRISQEDA HNCILNFDDQ DATA SEQUENCE CSFFAVYDGH GGAEVAQYCS LHLPTFLKTV EAYGRKEFEK ALKEAFLGFD DATA SEQUENCE ATLLQEKVIE ELKVLSGXXX XXDAEXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE PGKDSGCTAV VALLHGKDLY VANAGDSRCV VCRNGKALEM SFDHKPEDTV DATA SEQUENCE EYQRIEKAGG RVTLDGRVNG GLNLSRAIGD HGYKMNKSLP AEEQMISALP DATA SEQUENCE DIEKITVGPE DEFMVLACDG IWNFMTSEQV VQFVQERINK PGMKLSKICE DATA SEQUENCE ELFDHCLXXX XXXXXXXXXN MTAIIVQFK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.005 0.000 1.055 0 S CA 0.000 58.201 58.200 0.001 0.000 1.107 0 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 1 L N 1.950 123.189 121.223 0.028 0.000 2.500 1 L HA 0.544 4.883 4.340 -0.001 0.000 0.219 1 L C 1.901 178.825 176.870 0.089 0.000 1.057 1 L CA 0.316 55.192 54.840 0.060 0.000 0.854 1 L CB -0.822 41.288 42.059 0.085 0.000 1.078 1 L HN 0.948 nan 8.230 nan 0.000 0.480 2 G N 1.159 109.997 108.800 0.064 0.000 2.581 2 G HA2 -0.426 3.533 3.960 -0.001 0.000 0.291 2 G HA3 -0.426 3.533 3.960 -0.001 0.000 0.291 2 G C 0.939 175.889 174.900 0.082 0.000 1.277 2 G CA 0.532 45.670 45.100 0.064 0.000 0.959 2 G HN 0.391 nan 8.290 nan 0.000 0.554 3 A N -1.630 121.237 122.820 0.079 0.000 2.172 3 A HA 0.181 4.500 4.320 -0.001 0.000 0.216 3 A C 2.007 179.636 177.584 0.075 0.000 1.154 3 A CA 2.174 54.250 52.037 0.064 0.000 0.701 3 A CB -0.431 18.598 19.000 0.049 0.000 0.789 3 A HN 1.333 nan 8.150 nan 0.000 0.465 4 Y N 0.078 120.379 120.300 0.001 0.000 2.207 4 Y HA -0.208 4.342 4.550 -0.001 0.000 0.287 4 Y C 1.875 177.776 175.900 0.001 0.000 1.156 4 Y CA 1.816 59.916 58.100 -0.001 0.000 1.182 4 Y CB -0.223 38.236 38.460 -0.002 0.000 0.979 4 Y HN 0.284 nan 8.280 nan 0.000 0.521 5 L N -0.922 120.345 121.223 0.074 0.000 1.989 5 L HA -0.290 4.050 4.340 -0.001 0.000 0.211 5 L C 2.358 179.173 176.870 -0.091 0.000 1.071 5 L CA 2.111 56.955 54.840 0.007 0.000 0.749 5 L CB -0.519 41.575 42.059 0.058 0.000 0.890 5 L HN 0.144 nan 8.230 nan 0.000 0.431 6 S N -1.288 114.376 115.700 -0.061 0.000 2.561 6 S HA -0.065 4.405 4.470 -0.001 0.000 0.225 6 S C 0.471 175.017 174.600 -0.089 0.000 0.977 6 S CA 0.001 58.167 58.200 -0.056 0.000 0.926 6 S CB -0.217 62.969 63.200 -0.023 0.000 0.769 6 S HN 0.285 nan 8.310 nan 0.000 0.533 7 E N 3.013 123.119 120.200 -0.156 0.000 2.299 7 E HA 0.205 4.555 4.350 -0.001 0.000 0.272 7 E C -2.427 174.072 176.600 -0.168 0.000 1.043 7 E CA -2.079 54.221 56.400 -0.167 0.000 0.895 7 E CB 0.339 29.907 29.700 -0.220 0.000 1.011 7 E HN 0.076 nan 8.360 nan 0.000 0.432 8 P HA 0.092 nan 4.420 nan 0.000 0.274 8 P C -0.458 176.817 177.300 -0.042 0.000 1.246 8 P CA -0.523 62.551 63.100 -0.044 0.000 0.795 8 P CB 0.486 32.182 31.700 -0.005 0.000 1.006 9 L N 1.478 122.714 121.223 0.022 0.000 2.534 9 L HA 0.118 4.458 4.340 -0.001 0.000 0.271 9 L C 0.435 177.344 176.870 0.065 0.000 1.178 9 L CA 0.754 55.609 54.840 0.025 0.000 0.907 9 L CB -0.325 41.763 42.059 0.047 0.000 1.164 9 L HN 0.657 nan 8.230 nan 0.000 0.482 10 T N 0.190 114.756 114.554 0.020 0.000 2.887 10 T HA 0.575 4.924 4.350 -0.001 0.000 0.292 10 T C -0.381 174.338 174.700 0.031 0.000 1.087 10 T CA -0.698 61.420 62.100 0.031 0.000 1.009 10 T CB 2.343 71.207 68.868 -0.008 0.000 1.203 10 T HN 0.473 nan 8.240 nan 0.000 0.518 11 T N -0.128 114.451 114.554 0.041 0.000 2.900 11 T HA 0.605 4.954 4.350 -0.001 0.000 0.303 11 T C -1.710 173.025 174.700 0.058 0.000 1.142 11 T CA -0.779 61.349 62.100 0.046 0.000 1.007 11 T CB 1.478 70.377 68.868 0.052 0.000 1.156 11 T HN 0.717 nan 8.240 nan 0.000 0.490 12 K N 2.631 123.074 120.400 0.071 0.000 2.307 12 K HA 0.437 4.756 4.320 -0.001 0.000 0.263 12 K C -1.369 175.285 176.600 0.089 0.000 0.973 12 K CA -0.772 55.578 56.287 0.105 0.000 0.846 12 K CB 1.343 33.919 32.500 0.126 0.000 1.100 12 K HN 0.423 nan 8.250 nan 0.000 0.438 13 D N 1.752 122.215 120.400 0.104 0.000 2.412 13 D HA 0.232 4.872 4.640 -0.001 0.000 0.224 13 D C -0.987 175.371 176.300 0.098 0.000 1.093 13 D CA -0.088 53.970 54.000 0.096 0.000 0.850 13 D CB 0.882 41.748 40.800 0.110 0.000 1.046 13 D HN 0.262 nan 8.370 nan 0.000 0.507 14 S N 1.751 117.492 115.700 0.068 0.000 2.566 14 S HA 0.788 5.258 4.470 -0.001 0.000 0.298 14 S C -0.971 173.657 174.600 0.046 0.000 1.083 14 S CA -0.798 57.426 58.200 0.041 0.000 0.978 14 S CB 1.856 65.059 63.200 0.006 0.000 1.073 14 S HN 0.368 nan 8.310 nan 0.000 0.491 15 S N 0.518 116.240 115.700 0.037 0.000 2.550 15 S HA 0.621 5.091 4.470 -0.001 0.000 0.270 15 S C -2.423 172.196 174.600 0.032 0.000 1.145 15 S CA -0.751 57.479 58.200 0.051 0.000 0.852 15 S CB 1.165 64.423 63.200 0.097 0.000 1.119 15 S HN 0.680 nan 8.310 nan 0.000 0.465 16 D N 1.511 121.931 120.400 0.032 0.000 2.879 16 D HA 0.581 5.220 4.640 -0.001 0.000 0.236 16 D C -1.174 175.153 176.300 0.045 0.000 1.171 16 D CA -0.529 53.486 54.000 0.024 0.000 0.868 16 D CB 1.665 42.465 40.800 -0.000 0.000 1.598 16 D HN 0.539 nan 8.370 nan 0.000 0.497 17 E N 0.341 120.577 120.200 0.060 0.000 2.408 17 E HA 0.760 5.109 4.350 -0.001 0.000 0.275 17 E C -1.223 175.423 176.600 0.076 0.000 0.935 17 E CA -1.184 55.261 56.400 0.074 0.000 0.775 17 E CB 2.115 31.878 29.700 0.104 0.000 1.277 17 E HN 0.377 nan 8.360 nan 0.000 0.455 18 S N 0.650 116.396 115.700 0.076 0.000 2.556 18 S HA 0.635 5.104 4.470 -0.001 0.000 0.271 18 S C -0.783 173.874 174.600 0.096 0.000 1.135 18 S CA -0.987 57.262 58.200 0.082 0.000 0.858 18 S CB 1.555 64.784 63.200 0.049 0.000 1.114 18 S HN 0.664 nan 8.310 nan 0.000 0.468 19 N N 0.394 119.167 118.700 0.122 0.000 3.369 19 N HA 0.408 5.148 4.740 -0.001 0.000 0.362 19 N C 0.134 175.685 175.510 0.068 0.000 1.523 19 N CA -0.898 52.224 53.050 0.121 0.000 0.684 19 N CB -0.302 38.303 38.487 0.197 0.000 1.796 19 N HN 0.678 nan 8.380 nan 0.000 0.641 20 E N -1.342 118.860 120.200 0.003 0.000 2.427 20 E HA 0.127 4.477 4.350 -0.001 0.000 0.196 20 E C 0.242 176.661 176.600 -0.302 0.000 1.028 20 E CA 0.674 56.951 56.400 -0.206 0.000 0.864 20 E CB -0.231 29.253 29.700 -0.360 0.000 0.813 20 E HN 0.456 nan 8.360 nan 0.000 0.514 21 F N -0.292 119.708 119.950 0.082 0.000 2.712 21 F HA 0.198 4.725 4.527 -0.000 0.000 0.297 21 F C 0.390 176.270 175.800 0.134 0.000 1.114 21 F CA -0.451 57.612 58.000 0.104 0.000 1.305 21 F CB 0.662 39.730 39.000 0.114 0.000 1.086 21 F HN -0.097 nan 8.300 nan 0.000 0.599 22 L N -2.537 118.856 121.223 0.284 0.000 2.720 22 L HA 0.958 5.297 4.340 -0.001 0.000 0.261 22 L C -1.226 175.711 176.870 0.111 0.000 1.046 22 L CA -1.706 53.248 54.840 0.190 0.000 0.886 22 L CB 1.355 43.546 42.059 0.220 0.000 1.493 22 L HN -0.256 nan 8.230 nan 0.000 0.407 23 A N 0.336 123.173 122.820 0.028 0.000 2.435 23 A HA 0.987 5.306 4.320 -0.001 0.000 0.304 23 A C -0.604 176.950 177.584 -0.049 0.000 1.064 23 A CA 0.117 52.160 52.037 0.009 0.000 0.727 23 A CB 1.641 20.633 19.000 -0.014 0.000 1.284 23 A HN 1.414 nan 8.150 nan 0.000 0.415 24 S N 0.298 115.992 115.700 -0.009 0.000 2.570 24 S HA 0.923 5.393 4.470 -0.001 0.000 0.286 24 S C -0.240 174.340 174.600 -0.033 0.000 1.099 24 S CA -0.180 57.989 58.200 -0.052 0.000 0.913 24 S CB 1.781 65.011 63.200 0.050 0.000 1.085 24 S HN 2.004 nan 8.310 nan 0.000 0.480 25 G N 0.297 109.050 108.800 -0.077 0.000 2.667 25 G HA2 0.699 4.659 3.960 -0.001 0.000 0.298 25 G HA3 0.699 4.659 3.960 -0.001 0.000 0.298 25 G C -0.970 173.879 174.900 -0.085 0.000 1.377 25 G CA -0.507 44.554 45.100 -0.066 0.000 0.964 25 G HN 1.498 nan 8.290 nan 0.000 0.493 26 S N -0.861 114.797 115.700 -0.069 0.000 2.588 26 S HA 0.873 5.343 4.470 -0.001 0.000 0.275 26 S C -0.848 173.692 174.600 -0.100 0.000 1.130 26 S CA -0.714 57.414 58.200 -0.120 0.000 0.855 26 S CB 2.141 65.240 63.200 -0.168 0.000 1.116 26 S HN 1.223 nan 8.310 nan 0.000 0.472 27 S N 0.537 116.184 115.700 -0.087 0.000 2.546 27 S HA 0.825 5.295 4.470 -0.001 0.000 0.274 27 S C -1.305 173.438 174.600 0.238 0.000 1.121 27 S CA -0.351 57.881 58.200 0.054 0.000 0.887 27 S CB 1.492 64.669 63.200 -0.039 0.000 1.094 27 S HN 1.637 nan 8.310 nan 0.000 0.474 28 S N 3.720 119.552 115.700 0.219 0.000 2.557 28 S HA 0.703 5.172 4.470 -0.001 0.000 0.291 28 S C -0.780 173.876 174.600 0.093 0.000 1.116 28 S CA -0.760 57.525 58.200 0.141 0.000 0.992 28 S CB 1.415 64.686 63.200 0.118 0.000 1.028 28 S HN 0.775 nan 8.310 nan 0.000 0.484 29 M N 2.974 122.513 119.600 -0.101 0.000 2.336 29 M HA 0.470 4.950 4.480 -0.001 0.000 0.342 29 M C -0.874 175.362 176.300 -0.107 0.000 1.128 29 M CA -0.246 54.987 55.300 -0.112 0.000 1.016 29 M CB 1.711 34.128 32.600 -0.305 0.000 1.665 29 M HN 0.943 nan 8.290 nan 0.000 0.445 30 Q N 2.453 122.232 119.800 -0.036 0.000 2.372 30 Q HA 0.600 4.939 4.340 -0.001 0.000 0.273 30 Q C -0.769 175.234 176.000 0.005 0.000 1.078 30 Q CA -0.741 55.050 55.803 -0.020 0.000 0.806 30 Q CB 2.379 31.127 28.738 0.018 0.000 1.332 30 Q HN 0.951 nan 8.270 nan 0.000 0.435 31 G N 0.917 109.717 108.800 -0.001 0.000 2.503 31 G HA2 0.038 3.997 3.960 -0.001 0.000 0.257 31 G HA3 0.038 3.997 3.960 -0.001 0.000 0.257 31 G C -0.154 174.806 174.900 0.101 0.000 1.214 31 G CA -0.369 44.755 45.100 0.039 0.000 0.839 31 G HN 0.949 nan 8.290 nan 0.000 0.559 32 W N 1.687 122.966 121.300 -0.034 0.000 2.388 32 W HA 0.023 4.683 4.660 -0.001 0.000 0.294 32 W C 1.983 178.491 176.519 -0.019 0.000 1.212 32 W CA 0.866 58.197 57.345 -0.022 0.000 1.271 32 W CB 0.361 29.808 29.460 -0.021 0.000 1.126 32 W HN 0.383 nan 8.180 nan 0.000 0.535 33 R N 0.062 120.420 120.500 -0.238 0.000 2.373 33 R HA 0.214 4.553 4.340 -0.001 0.000 0.221 33 R C 0.246 176.406 176.300 -0.233 0.000 0.893 33 R CA 0.160 55.989 56.100 -0.452 0.000 1.049 33 R CB -0.664 29.320 30.300 -0.527 0.000 1.119 33 R HN 0.345 nan 8.270 nan 0.000 0.535 34 I N -0.220 120.274 120.570 -0.126 0.000 2.385 34 I HA 0.330 4.500 4.170 -0.001 0.000 0.294 34 I C 0.640 176.714 176.117 -0.073 0.000 0.988 34 I CA -0.739 60.508 61.300 -0.088 0.000 1.265 34 I CB 1.619 39.583 38.000 -0.060 0.000 1.388 34 I HN -0.101 nan 8.210 nan 0.000 0.480 35 S N 4.683 120.346 115.700 -0.062 0.000 2.563 35 S HA 0.044 4.514 4.470 -0.001 0.000 0.284 35 S C 0.198 174.782 174.600 -0.026 0.000 1.331 35 S CA -0.365 57.809 58.200 -0.042 0.000 1.047 35 S CB 0.709 63.891 63.200 -0.031 0.000 0.859 35 S HN 0.891 nan 8.310 nan 0.000 0.514 36 Q N 0.852 120.647 119.800 -0.010 0.000 2.414 36 Q HA -0.001 4.339 4.340 -0.001 0.000 0.288 36 Q C 1.053 177.058 176.000 0.009 0.000 1.086 36 Q CA 0.954 56.760 55.803 0.005 0.000 0.943 36 Q CB 0.337 29.090 28.738 0.026 0.000 1.282 36 Q HN 1.024 nan 8.270 nan 0.000 0.438 37 E N 1.020 121.226 120.200 0.010 0.000 2.467 37 E HA 0.109 4.458 4.350 -0.001 0.000 0.213 37 E C -0.671 175.964 176.600 0.059 0.000 0.823 37 E CA -0.220 56.193 56.400 0.022 0.000 1.233 37 E CB 0.468 30.156 29.700 -0.020 0.000 1.233 37 E HN 0.425 nan 8.360 nan 0.000 0.585 38 D N 0.991 121.426 120.400 0.058 0.000 2.277 38 D HA 0.651 5.290 4.640 -0.001 0.000 0.250 38 D C -0.619 175.783 176.300 0.170 0.000 1.032 38 D CA -0.111 53.957 54.000 0.113 0.000 0.947 38 D CB 1.818 42.662 40.800 0.075 0.000 1.159 38 D HN 0.319 nan 8.370 nan 0.000 0.460 39 A N 0.793 123.770 122.820 0.261 0.000 2.569 39 A HA 0.762 5.082 4.320 -0.001 0.000 0.290 39 A C -1.195 176.626 177.584 0.394 0.000 1.136 39 A CA -0.699 51.516 52.037 0.296 0.000 0.710 39 A CB 1.869 21.026 19.000 0.263 0.000 1.303 39 A HN 0.787 nan 8.150 nan 0.000 0.413 40 H N -0.107 119.112 119.070 0.248 0.000 2.990 40 H HA 0.584 5.139 4.556 -0.001 0.000 0.336 40 H C -1.894 173.570 175.328 0.227 0.000 1.306 40 H CA -0.982 55.162 56.048 0.160 0.000 1.118 40 H CB 1.131 30.946 29.762 0.089 0.000 1.856 40 H HN 0.556 nan 8.280 nan 0.000 0.538 41 N N -0.112 118.742 118.700 0.256 0.000 2.240 41 N HA 0.389 5.129 4.740 -0.001 0.000 0.302 41 N C -1.457 174.250 175.510 0.328 0.000 1.106 41 N CA -0.273 52.919 53.050 0.238 0.000 0.778 41 N CB 2.728 41.427 38.487 0.353 0.000 1.431 41 N HN 0.633 nan 8.380 nan 0.000 0.479 42 C N 3.284 122.724 119.300 0.234 0.000 2.919 42 C HA 0.538 4.997 4.460 -0.001 0.000 0.337 42 C C -1.206 173.793 174.990 0.015 0.000 1.039 42 C CA -0.511 58.633 59.018 0.209 0.000 1.373 42 C CB -1.389 26.591 27.740 0.400 0.000 1.843 42 C HN 0.634 nan 8.230 nan 0.000 0.493 43 I N 6.954 127.398 120.570 -0.211 0.000 2.495 43 I HA 0.222 4.391 4.170 -0.001 0.000 0.277 43 I C 0.435 176.467 176.117 -0.142 0.000 1.045 43 I CA -0.392 60.858 61.300 -0.084 0.000 1.135 43 I CB 1.489 39.503 38.000 0.024 0.000 1.241 43 I HN 0.413 nan 8.210 nan 0.000 0.469 44 L N 4.528 125.738 121.223 -0.021 0.000 2.109 44 L HA -0.037 4.303 4.340 -0.001 0.000 0.207 44 L C 1.372 178.304 176.870 0.104 0.000 1.086 44 L CA 1.437 56.312 54.840 0.059 0.000 0.760 44 L CB -0.430 41.719 42.059 0.151 0.000 0.910 44 L HN 0.593 nan 8.230 nan 0.000 0.437 45 N N -0.654 118.109 118.700 0.105 0.000 3.131 45 N HA 0.027 4.766 4.740 -0.001 0.000 0.312 45 N C 1.026 176.614 175.510 0.129 0.000 1.433 45 N CA -0.057 53.059 53.050 0.109 0.000 1.141 45 N CB 0.073 38.606 38.487 0.077 0.000 1.431 45 N HN 0.209 nan 8.380 nan 0.000 0.523 46 F N 1.006 120.953 119.950 -0.004 0.000 2.113 46 F HA -0.049 4.477 4.527 -0.001 0.000 0.297 46 F C 0.571 176.387 175.800 0.026 0.000 1.103 46 F CA 1.187 59.181 58.000 -0.011 0.000 1.248 46 F CB 0.449 39.465 39.000 0.028 0.000 0.999 46 F HN 0.067 nan 8.300 nan 0.000 0.475 47 D N -1.120 119.317 120.400 0.062 0.000 2.759 47 D HA 0.123 4.763 4.640 -0.001 0.000 0.321 47 D C -1.652 174.694 176.300 0.076 0.000 1.267 47 D CA -0.587 53.409 54.000 -0.007 0.000 0.933 47 D CB 1.246 42.080 40.800 0.057 0.000 1.431 47 D HN -0.220 nan 8.370 nan 0.000 0.504 48 D N 1.741 122.182 120.400 0.070 0.000 2.451 48 D HA 0.053 4.693 4.640 -0.001 0.000 0.254 48 D C 0.418 176.747 176.300 0.048 0.000 1.204 48 D CA 0.891 54.928 54.000 0.061 0.000 0.896 48 D CB 0.434 41.272 40.800 0.063 0.000 1.136 48 D HN 0.243 nan 8.370 nan 0.000 0.499 49 Q N -1.170 118.613 119.800 -0.028 0.000 2.406 49 Q HA -0.235 4.105 4.340 -0.001 0.000 0.236 49 Q C -0.304 175.621 176.000 -0.125 0.000 0.799 49 Q CA 0.764 56.459 55.803 -0.179 0.000 1.286 49 Q CB -2.141 26.437 28.738 -0.266 0.000 1.615 49 Q HN 0.512 nan 8.270 nan 0.000 0.621 50 C N 0.723 120.055 119.300 0.053 0.000 2.417 50 C HA 0.696 5.156 4.460 -0.001 0.000 0.324 50 C C 0.409 175.529 174.990 0.217 0.000 1.240 50 C CA 0.000 59.125 59.018 0.177 0.000 1.632 50 C CB 1.846 29.802 27.740 0.361 0.000 2.241 50 C HN 0.412 nan 8.230 nan 0.000 0.499 51 S N 2.652 118.455 115.700 0.171 0.000 2.599 51 S HA 0.781 5.250 4.470 -0.001 0.000 0.294 51 S C -1.284 173.244 174.600 -0.120 0.000 1.094 51 S CA -0.355 57.878 58.200 0.054 0.000 0.931 51 S CB 1.626 64.873 63.200 0.079 0.000 1.093 51 S HN 0.660 nan 8.310 nan 0.000 0.488 52 F N 2.039 121.577 119.950 -0.685 0.000 2.557 52 F HA 0.715 5.242 4.527 -0.001 0.000 0.316 52 F C -2.068 173.204 175.800 -0.880 0.000 1.141 52 F CA -0.788 56.767 58.000 -0.741 0.000 0.922 52 F CB 0.812 39.112 39.000 -1.167 0.000 1.194 52 F HN 0.542 nan 8.300 nan 0.000 0.443 53 F N 4.311 124.091 119.950 -0.283 0.000 2.576 53 F HA 0.889 5.415 4.527 -0.002 0.000 0.313 53 F C -0.288 175.330 175.800 -0.302 0.000 1.078 53 F CA -0.893 57.032 58.000 -0.125 0.000 0.921 53 F CB 2.184 41.147 39.000 -0.062 0.000 1.232 53 F HN 0.621 nan 8.300 nan 0.000 0.459 54 A N 1.179 124.022 122.820 0.038 0.000 2.594 54 A HA 0.818 5.138 4.320 -0.001 0.000 0.296 54 A C -2.171 175.241 177.584 -0.286 0.000 1.061 54 A CA -0.739 51.163 52.037 -0.225 0.000 0.689 54 A CB 1.543 20.357 19.000 -0.309 0.000 1.280 54 A HN 0.542 nan 8.150 nan 0.000 0.406 55 V N 1.752 121.422 119.914 -0.407 0.000 2.588 55 V HA 0.579 4.698 4.120 -0.001 0.000 0.304 55 V C -1.450 174.408 176.094 -0.393 0.000 1.042 55 V CA -0.383 61.748 62.300 -0.283 0.000 0.877 55 V CB 1.369 33.173 31.823 -0.033 0.000 0.996 55 V HN 0.782 nan 8.190 nan 0.000 0.425 56 Y N 2.026 122.420 120.300 0.157 0.000 2.446 56 Y HA 0.687 5.236 4.550 -0.002 0.000 0.345 56 Y C -0.196 175.786 175.900 0.137 0.000 0.984 56 Y CA -0.878 57.305 58.100 0.139 0.000 1.058 56 Y CB 2.010 40.539 38.460 0.115 0.000 1.220 56 Y HN 0.544 nan 8.280 nan 0.000 0.455 57 D N 1.343 121.931 120.400 0.312 0.000 2.402 57 D HA 0.222 4.861 4.640 -0.001 0.000 0.252 57 D C 0.750 177.233 176.300 0.305 0.000 1.294 57 D CA -0.398 53.742 54.000 0.234 0.000 0.948 57 D CB 1.546 42.462 40.800 0.192 0.000 1.202 57 D HN 0.816 nan 8.370 nan 0.000 0.561 58 G N 1.742 110.662 108.800 0.199 0.000 2.509 58 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 58 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 58 G C 0.479 175.516 174.900 0.230 0.000 1.124 58 G CA 0.260 45.473 45.100 0.188 0.000 0.776 58 G HN 0.796 nan 8.290 nan 0.000 0.547 59 H N -1.079 118.020 119.070 0.048 0.000 2.677 59 H HA -0.082 4.473 4.556 -0.000 0.000 0.321 59 H C 1.379 176.721 175.328 0.025 0.000 1.171 59 H CA 1.166 57.235 56.048 0.034 0.000 1.139 59 H CB -1.331 28.449 29.762 0.030 0.000 1.515 59 H HN 1.015 nan 8.280 nan 0.000 0.423 60 G N -2.015 106.829 108.800 0.073 0.000 2.246 60 G HA2 0.130 4.089 3.960 -0.001 0.000 0.196 60 G HA3 0.130 4.089 3.960 -0.001 0.000 0.196 60 G C 0.602 175.528 174.900 0.042 0.000 1.180 60 G CA -0.215 44.917 45.100 0.052 0.000 1.291 60 G HN 0.892 nan 8.290 nan 0.000 0.508 61 G N 0.398 109.225 108.800 0.045 0.000 2.484 61 G HA2 0.564 4.523 3.960 -0.001 0.000 0.235 61 G HA3 0.564 4.523 3.960 -0.001 0.000 0.235 61 G C 1.092 176.020 174.900 0.048 0.000 1.282 61 G CA 1.052 46.174 45.100 0.036 0.000 0.857 61 G HN 1.847 nan 8.290 nan 0.000 0.571 62 A N 0.901 123.746 122.820 0.041 0.000 2.195 62 A HA 0.122 4.442 4.320 -0.001 0.000 0.210 62 A C 2.073 179.696 177.584 0.065 0.000 1.165 62 A CA 1.057 53.128 52.037 0.057 0.000 0.806 62 A CB -0.102 18.928 19.000 0.050 0.000 0.847 62 A HN 0.760 nan 8.150 nan 0.000 0.482 63 E N 0.625 120.856 120.200 0.051 0.000 2.077 63 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 63 E C 1.624 178.272 176.600 0.080 0.000 0.989 63 E CA 1.784 58.216 56.400 0.054 0.000 0.800 63 E CB -0.829 28.881 29.700 0.018 0.000 0.746 63 E HN 0.302 nan 8.360 nan 0.000 0.452 64 V N 2.061 122.014 119.914 0.065 0.000 2.453 64 V HA -0.140 3.980 4.120 -0.001 0.000 0.247 64 V C 2.775 178.927 176.094 0.097 0.000 1.048 64 V CA 1.526 63.878 62.300 0.087 0.000 1.049 64 V CB -0.844 31.011 31.823 0.052 0.000 0.672 64 V HN 0.419 nan 8.190 nan 0.000 0.457 65 A N -0.240 122.634 122.820 0.090 0.000 1.873 65 A HA -0.336 3.983 4.320 -0.001 0.000 0.218 65 A C 2.196 179.792 177.584 0.020 0.000 1.193 65 A CA 2.311 54.400 52.037 0.086 0.000 0.629 65 A CB -0.599 18.504 19.000 0.173 0.000 0.826 65 A HN 0.621 nan 8.150 nan 0.000 0.447 66 Q N -2.174 117.672 119.800 0.076 0.000 2.061 66 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 66 Q C 2.101 178.138 176.000 0.062 0.000 0.984 66 Q CA 1.964 57.809 55.803 0.071 0.000 0.846 66 Q CB -0.411 28.379 28.738 0.088 0.000 0.902 66 Q HN 0.817 nan 8.270 nan 0.000 0.421 67 Y N 0.679 120.981 120.300 0.002 0.000 2.224 67 Y HA -0.290 4.260 4.550 -0.002 0.000 0.289 67 Y C 2.342 178.302 175.900 0.100 0.000 1.146 67 Y CA 1.016 59.158 58.100 0.070 0.000 1.182 67 Y CB -0.424 38.052 38.460 0.027 0.000 0.983 67 Y HN 0.171 nan 8.280 nan 0.000 0.524 68 C N -0.207 119.052 119.300 -0.068 0.000 2.413 68 C HA -0.225 4.235 4.460 -0.001 0.000 0.276 68 C C 3.151 177.755 174.990 -0.643 0.000 1.236 68 C CA 1.807 60.504 59.018 -0.536 0.000 1.735 68 C CB -1.563 25.449 27.740 -1.213 0.000 2.031 68 C HN 0.790 nan 8.230 nan 0.000 0.474 69 S N 0.781 116.191 115.700 -0.484 0.000 2.399 69 S HA -0.093 4.377 4.470 -0.001 0.000 0.231 69 S C 1.619 176.135 174.600 -0.139 0.000 1.022 69 S CA 1.482 59.627 58.200 -0.092 0.000 0.983 69 S CB -0.677 62.569 63.200 0.078 0.000 0.803 69 S HN 0.651 nan 8.310 nan 0.000 0.480 70 L N -0.363 120.753 121.223 -0.178 0.000 2.179 70 L HA 0.122 4.462 4.340 -0.001 0.000 0.208 70 L C 2.612 179.222 176.870 -0.432 0.000 1.096 70 L CA 1.122 55.825 54.840 -0.229 0.000 0.779 70 L CB -0.338 41.661 42.059 -0.100 0.000 0.922 70 L HN 0.443 nan 8.230 nan 0.000 0.443 71 H N -2.209 116.634 119.070 -0.379 0.000 3.400 71 H HA 0.150 4.705 4.556 -0.001 0.000 0.251 71 H C 2.004 177.143 175.328 -0.314 0.000 1.040 71 H CA -0.046 55.829 56.048 -0.288 0.000 1.175 71 H CB 1.066 30.603 29.762 -0.374 0.000 1.487 71 H HN 0.154 nan 8.280 nan 0.000 0.505 72 L N 1.830 122.711 121.223 -0.570 0.000 2.027 72 L HA -0.050 4.290 4.340 -0.001 0.000 0.206 72 L C -0.806 175.857 176.870 -0.344 0.000 1.074 72 L CA 1.313 55.649 54.840 -0.839 0.000 0.745 72 L CB -0.877 40.637 42.059 -0.907 0.000 0.898 72 L HN 0.137 nan 8.230 nan 0.000 0.433 73 P HA -0.161 nan 4.420 nan 0.000 0.215 73 P C 1.652 178.868 177.300 -0.139 0.000 1.157 73 P CA 2.325 65.064 63.100 -0.602 0.000 0.868 73 P CB -0.307 30.888 31.700 -0.842 0.000 0.788 74 T N -3.205 111.264 114.554 -0.143 0.000 2.746 74 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 74 T C 1.732 176.413 174.700 -0.032 0.000 1.039 74 T CA 0.951 62.987 62.100 -0.106 0.000 1.142 74 T CB -1.572 67.230 68.868 -0.109 0.000 0.866 74 T HN -0.032 nan 8.240 nan 0.000 0.444 75 F N 1.812 121.715 119.950 -0.077 0.000 2.171 75 F HA 0.094 4.620 4.527 -0.002 0.000 0.300 75 F C 1.983 177.773 175.800 -0.016 0.000 1.090 75 F CA 0.816 58.826 58.000 0.016 0.000 1.293 75 F CB -0.478 38.608 39.000 0.142 0.000 1.013 75 F HN 0.153 nan 8.300 nan 0.000 0.486 76 L N 1.123 122.384 121.223 0.063 0.000 2.079 76 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 76 L C 2.100 178.773 176.870 -0.328 0.000 1.081 76 L CA 1.906 56.755 54.840 0.016 0.000 0.752 76 L CB -0.928 41.243 42.059 0.187 0.000 0.896 76 L HN 0.054 nan 8.230 nan 0.000 0.433 77 K N -0.991 119.116 120.400 -0.488 0.000 2.360 77 K HA -0.101 4.218 4.320 -0.001 0.000 0.201 77 K C 1.760 178.155 176.600 -0.342 0.000 1.046 77 K CA 1.494 57.327 56.287 -0.758 0.000 0.945 77 K CB -0.350 31.801 32.500 -0.582 0.000 0.750 77 K HN 0.668 nan 8.250 nan 0.000 0.464 78 T N -1.489 112.873 114.554 -0.320 0.000 3.081 78 T HA 0.045 4.394 4.350 -0.001 0.000 0.255 78 T C 0.957 175.517 174.700 -0.233 0.000 1.113 78 T CA -0.188 61.753 62.100 -0.266 0.000 1.082 78 T CB -0.460 68.195 68.868 -0.355 0.000 0.939 78 T HN 0.003 nan 8.240 nan 0.000 0.506 79 V N 1.472 121.253 119.914 -0.222 0.000 2.775 79 V HA 0.398 4.517 4.120 -0.001 0.000 0.299 79 V C 1.595 177.688 176.094 -0.001 0.000 1.062 79 V CA -0.353 61.879 62.300 -0.114 0.000 1.063 79 V CB 1.071 32.877 31.823 -0.027 0.000 0.994 79 V HN 0.456 nan 8.190 nan 0.000 0.483 80 E N 4.805 125.002 120.200 -0.005 0.000 2.058 80 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 80 E C 1.778 178.371 176.600 -0.012 0.000 0.997 80 E CA 2.089 58.486 56.400 -0.005 0.000 0.801 80 E CB -0.769 28.926 29.700 -0.008 0.000 0.746 80 E HN 0.969 nan 8.360 nan 0.000 0.450 81 A N -0.519 122.295 122.820 -0.011 0.000 2.121 81 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 81 A C 2.022 179.521 177.584 -0.141 0.000 1.154 81 A CA 1.126 53.117 52.037 -0.078 0.000 0.679 81 A CB -0.856 18.107 19.000 -0.061 0.000 0.795 81 A HN 0.483 nan 8.150 nan 0.000 0.458 82 Y N 0.504 120.724 120.300 -0.132 0.000 2.163 82 Y HA -0.008 4.542 4.550 -0.002 0.000 0.288 82 Y C 2.368 178.179 175.900 -0.150 0.000 1.136 82 Y CA 1.554 59.588 58.100 -0.110 0.000 1.147 82 Y CB -0.556 37.931 38.460 0.045 0.000 0.987 82 Y HN 0.256 nan 8.280 nan 0.000 0.509 83 G N -0.215 108.567 108.800 -0.030 0.000 2.509 83 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.218 83 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.218 83 G C 1.636 176.418 174.900 -0.197 0.000 1.124 83 G CA 0.366 45.409 45.100 -0.095 0.000 0.776 83 G HN 0.348 nan 8.290 nan 0.000 0.547 84 R N -0.297 120.053 120.500 -0.250 0.000 2.300 84 R HA 0.162 4.502 4.340 -0.001 0.000 0.199 84 R C 0.615 176.672 176.300 -0.404 0.000 0.920 84 R CA 0.005 55.955 56.100 -0.250 0.000 1.046 84 R CB 0.085 30.271 30.300 -0.190 0.000 0.984 84 R HN 0.180 nan 8.270 nan 0.000 0.493 85 K N 0.765 120.739 120.400 -0.709 0.000 3.129 85 K HA -0.183 4.136 4.320 -0.001 0.000 0.273 85 K C -1.091 174.802 176.600 -1.179 0.000 1.123 85 K CA 0.944 56.469 56.287 -1.270 0.000 0.800 85 K CB -1.229 30.883 32.500 -0.648 0.000 1.238 85 K HN 0.359 nan 8.250 nan 0.000 0.492 86 E N 0.262 119.961 120.200 -0.836 0.000 1.998 86 E HA 0.136 4.485 4.350 -0.001 0.000 0.257 86 E C 0.339 176.615 176.600 -0.540 0.000 1.038 86 E CA -0.365 55.725 56.400 -0.518 0.000 0.869 86 E CB 0.049 29.591 29.700 -0.263 0.000 1.135 86 E HN 0.189 nan 8.360 nan 0.000 0.430 87 F N 1.109 120.838 119.950 -0.368 0.000 2.325 87 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 87 F C 1.855 177.447 175.800 -0.347 0.000 1.090 87 F CA 0.622 58.300 58.000 -0.538 0.000 1.392 87 F CB 0.148 38.400 39.000 -1.247 0.000 1.053 87 F HN 0.329 nan 8.300 nan 0.000 0.521 88 E N 0.656 120.810 120.200 -0.078 0.000 2.028 88 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 88 E C 2.021 178.631 176.600 0.017 0.000 0.988 88 E CA 1.112 57.539 56.400 0.044 0.000 0.799 88 E CB -0.234 29.523 29.700 0.095 0.000 0.755 88 E HN 0.226 nan 8.360 nan 0.000 0.447 89 K N 0.604 120.997 120.400 -0.012 0.000 2.063 89 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 89 K C 2.136 178.759 176.600 0.039 0.000 1.048 89 K CA 1.310 57.597 56.287 0.000 0.000 0.928 89 K CB -0.184 32.298 32.500 -0.029 0.000 0.713 89 K HN 0.150 nan 8.250 nan 0.000 0.442 90 A N 1.285 124.127 122.820 0.038 0.000 1.908 90 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 90 A C 2.130 179.844 177.584 0.217 0.000 1.181 90 A CA 1.441 53.561 52.037 0.138 0.000 0.627 90 A CB -0.633 18.494 19.000 0.211 0.000 0.818 90 A HN 0.338 nan 8.150 nan 0.000 0.445 91 L N -0.959 120.380 121.223 0.193 0.000 2.046 91 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 91 L C 2.622 179.597 176.870 0.174 0.000 1.077 91 L CA 1.734 56.707 54.840 0.222 0.000 0.747 91 L CB -0.364 41.767 42.059 0.120 0.000 0.896 91 L HN 0.357 nan 8.230 nan 0.000 0.432 92 K N -0.049 120.399 120.400 0.081 0.000 2.025 92 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 92 K C 2.008 178.723 176.600 0.191 0.000 1.049 92 K CA 1.443 57.770 56.287 0.067 0.000 0.933 92 K CB -0.122 32.395 32.500 0.029 0.000 0.714 92 K HN 0.303 nan 8.250 nan 0.000 0.438 93 E N 0.445 120.760 120.200 0.191 0.000 2.118 93 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 93 E C 2.015 178.845 176.600 0.383 0.000 0.992 93 E CA 1.178 57.719 56.400 0.235 0.000 0.804 93 E CB -0.115 29.689 29.700 0.173 0.000 0.741 93 E HN 0.350 nan 8.360 nan 0.000 0.458 94 A N 0.682 123.770 122.820 0.446 0.000 1.872 94 A HA -0.138 4.182 4.320 -0.001 0.000 0.214 94 A C 1.863 179.805 177.584 0.597 0.000 1.187 94 A CA 0.970 53.385 52.037 0.631 0.000 0.614 94 A CB -0.593 18.734 19.000 0.545 0.000 0.826 94 A HN 0.133 nan 8.150 nan 0.000 0.442 95 F N 0.193 120.302 119.950 0.266 0.000 2.102 95 F HA -0.088 4.440 4.527 0.002 0.000 0.298 95 F C 2.186 178.111 175.800 0.208 0.000 1.105 95 F CA 1.187 59.321 58.000 0.222 0.000 1.239 95 F CB -0.655 38.452 39.000 0.178 0.000 0.991 95 F HN 0.078 nan 8.300 nan 0.000 0.474 96 L N -1.000 120.458 121.223 0.392 0.000 2.056 96 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 96 L C 2.725 179.730 176.870 0.225 0.000 1.078 96 L CA 1.366 56.361 54.840 0.257 0.000 0.749 96 L CB -1.430 40.750 42.059 0.202 0.000 0.901 96 L HN 0.240 nan 8.230 nan 0.000 0.433 97 G N -0.467 108.516 108.800 0.304 0.000 2.402 97 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.216 97 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.216 97 G C 1.484 176.350 174.900 -0.057 0.000 1.162 97 G CA 0.426 45.709 45.100 0.305 0.000 0.777 97 G HN 0.253 nan 8.290 nan 0.000 0.539 98 F N 1.634 121.302 119.950 -0.470 0.000 2.146 98 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 98 F C 2.205 177.843 175.800 -0.270 0.000 1.096 98 F CA 1.562 59.112 58.000 -0.751 0.000 1.275 98 F CB -0.189 38.459 39.000 -0.587 0.000 1.008 98 F HN 0.169 nan 8.300 nan 0.000 0.480 99 D N 0.222 120.631 120.400 0.016 0.000 2.133 99 D HA -0.220 4.419 4.640 -0.001 0.000 0.195 99 D C 2.248 178.586 176.300 0.064 0.000 0.997 99 D CA 1.544 55.569 54.000 0.042 0.000 0.840 99 D CB -0.391 40.475 40.800 0.110 0.000 0.947 99 D HN 0.314 nan 8.370 nan 0.000 0.452 100 A N -0.476 122.354 122.820 0.017 0.000 1.972 100 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 100 A C 2.313 179.807 177.584 -0.150 0.000 1.169 100 A CA 2.549 54.571 52.037 -0.025 0.000 0.635 100 A CB -1.190 17.820 19.000 0.018 0.000 0.810 100 A HN 0.461 nan 8.150 nan 0.000 0.446 101 T N -1.440 112.970 114.554 -0.241 0.000 2.962 101 T HA -0.039 4.311 4.350 -0.001 0.000 0.270 101 T C 1.645 176.137 174.700 -0.347 0.000 1.088 101 T CA 1.286 63.210 62.100 -0.293 0.000 1.127 101 T CB -0.638 67.999 68.868 -0.385 0.000 0.883 101 T HN 0.352 nan 8.240 nan 0.000 0.493 102 L N 0.047 121.053 121.223 -0.362 0.000 2.353 102 L HA 0.126 4.466 4.340 -0.001 0.000 0.220 102 L C 2.311 178.994 176.870 -0.312 0.000 1.133 102 L CA 0.765 55.396 54.840 -0.348 0.000 0.798 102 L CB -0.581 41.362 42.059 -0.193 0.000 0.922 102 L HN 0.315 nan 8.230 nan 0.000 0.445 103 L N -0.949 120.068 121.223 -0.344 0.000 2.509 103 L HA 0.023 4.362 4.340 -0.001 0.000 0.222 103 L C 0.843 177.583 176.870 -0.217 0.000 1.123 103 L CA -0.003 54.647 54.840 -0.317 0.000 0.856 103 L CB -0.143 41.688 42.059 -0.379 0.000 0.985 103 L HN 0.296 nan 8.230 nan 0.000 0.456 104 Q N 0.477 120.154 119.800 -0.205 0.000 2.332 104 Q HA -0.001 4.338 4.340 -0.001 0.000 0.263 104 Q C 0.750 176.660 176.000 -0.150 0.000 0.979 104 Q CA -0.100 55.611 55.803 -0.153 0.000 0.885 104 Q CB 1.069 29.727 28.738 -0.134 0.000 1.218 104 Q HN 0.197 nan 8.270 nan 0.000 0.405 105 E N 2.175 122.307 120.200 -0.113 0.000 2.070 105 E HA -0.259 4.090 4.350 -0.001 0.000 0.197 105 E C 1.274 177.812 176.600 -0.104 0.000 1.004 105 E CA 1.384 57.723 56.400 -0.101 0.000 0.805 105 E CB 0.114 29.770 29.700 -0.074 0.000 0.744 105 E HN 0.426 nan 8.360 nan 0.000 0.451 106 K N 0.355 120.699 120.400 -0.092 0.000 2.097 106 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 106 K C 2.180 178.709 176.600 -0.119 0.000 1.050 106 K CA 0.935 57.173 56.287 -0.080 0.000 0.938 106 K CB 0.013 32.482 32.500 -0.051 0.000 0.718 106 K HN -0.020 nan 8.250 nan 0.000 0.442 107 V N 1.747 121.555 119.914 -0.177 0.000 2.358 107 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 107 V C 2.129 178.007 176.094 -0.359 0.000 1.047 107 V CA 1.580 63.694 62.300 -0.310 0.000 1.035 107 V CB -0.369 31.213 31.823 -0.403 0.000 0.658 107 V HN 0.276 nan 8.190 nan 0.000 0.452 108 I N -0.248 120.161 120.570 -0.269 0.000 2.264 108 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 108 I C 2.619 178.636 176.117 -0.166 0.000 1.111 108 I CA 1.244 62.410 61.300 -0.224 0.000 1.382 108 I CB -0.398 37.502 38.000 -0.167 0.000 1.060 108 I HN 0.313 nan 8.210 nan 0.000 0.418 109 E N 0.546 120.669 120.200 -0.129 0.000 2.110 109 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 109 E C 1.957 178.513 176.600 -0.075 0.000 0.988 109 E CA 1.087 57.436 56.400 -0.084 0.000 0.804 109 E CB -0.180 29.485 29.700 -0.059 0.000 0.745 109 E HN 0.561 nan 8.360 nan 0.000 0.458 110 E N 0.495 120.638 120.200 -0.094 0.000 2.107 110 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 110 E C 2.219 178.779 176.600 -0.067 0.000 0.982 110 E CA 0.347 56.722 56.400 -0.042 0.000 0.809 110 E CB 0.031 29.746 29.700 0.024 0.000 0.756 110 E HN 0.156 nan 8.360 nan 0.000 0.459 111 L N 0.592 121.701 121.223 -0.189 0.000 2.083 111 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 111 L C 2.512 179.334 176.870 -0.079 0.000 1.083 111 L CA 1.294 56.033 54.840 -0.169 0.000 0.752 111 L CB -0.328 41.579 42.059 -0.254 0.000 0.899 111 L HN 0.079 nan 8.230 nan 0.000 0.433 112 K N -0.324 120.029 120.400 -0.078 0.000 2.032 112 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 112 K C 2.018 178.604 176.600 -0.024 0.000 1.048 112 K CA 1.348 57.606 56.287 -0.047 0.000 0.927 112 K CB -0.290 32.180 32.500 -0.049 0.000 0.712 112 K HN 0.101 nan 8.250 nan 0.000 0.441 113 V N 1.791 121.696 119.914 -0.015 0.000 2.343 113 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 113 V C 2.169 178.272 176.094 0.015 0.000 1.051 113 V CA 1.563 63.865 62.300 0.004 0.000 1.036 113 V CB -0.420 31.413 31.823 0.016 0.000 0.654 113 V HN 0.278 nan 8.190 nan 0.000 0.451 114 L N -0.170 121.067 121.223 0.023 0.000 2.201 114 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 114 L C 2.490 179.374 176.870 0.023 0.000 1.105 114 L CA 1.280 56.143 54.840 0.039 0.000 0.775 114 L CB -0.463 41.637 42.059 0.070 0.000 0.913 114 L HN 0.300 nan 8.230 nan 0.000 0.440 115 S N -0.693 115.011 115.700 0.006 0.000 2.453 115 S HA 0.169 4.638 4.470 -0.001 0.000 0.231 115 S C 0.967 175.566 174.600 -0.001 0.000 1.005 115 S CA 0.651 58.851 58.200 0.001 0.000 0.949 115 S CB -0.049 63.145 63.200 -0.010 0.000 0.774 115 S HN 0.650 nan 8.310 nan 0.000 0.510 123 A N 0.668 123.477 122.820 -0.018 0.000 2.520 123 A HA 0.359 4.678 4.320 -0.001 0.000 0.235 123 A C 0.635 178.204 177.584 -0.024 0.000 1.065 123 A CA 0.624 52.652 52.037 -0.016 0.000 0.764 123 A CB 0.689 19.681 19.000 -0.014 0.000 1.002 123 A HN 0.084 nan 8.150 nan 0.000 0.502 401 G N 1.730 110.513 108.800 -0.028 0.000 2.268 401 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.240 401 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.240 401 G C 0.829 175.790 174.900 0.103 0.000 1.010 401 G CA 0.864 45.971 45.100 0.011 0.000 0.618 401 G HN 0.697 nan 8.290 nan 0.000 0.516 402 K N 0.040 120.475 120.400 0.060 0.000 2.286 402 K HA 0.182 4.501 4.320 -0.001 0.000 0.203 402 K C 1.557 178.206 176.600 0.081 0.000 1.078 402 K CA 0.945 57.285 56.287 0.087 0.000 0.957 402 K CB 0.092 32.615 32.500 0.037 0.000 1.018 402 K HN 0.381 nan 8.250 nan 0.000 0.484 403 D N 0.577 121.008 120.400 0.052 0.000 2.342 403 D HA -0.015 4.624 4.640 -0.001 0.000 0.221 403 D C -0.080 176.258 176.300 0.063 0.000 1.101 403 D CA -0.232 53.806 54.000 0.064 0.000 0.837 403 D CB 0.298 41.120 40.800 0.037 0.000 0.938 403 D HN 0.016 nan 8.370 nan 0.000 0.508 404 S N -2.417 113.314 115.700 0.052 0.000 2.579 404 S HA 0.860 5.330 4.470 -0.001 0.000 0.272 404 S C -0.105 174.516 174.600 0.036 0.000 1.141 404 S CA -0.398 57.828 58.200 0.044 0.000 0.843 404 S CB 2.215 65.433 63.200 0.030 0.000 1.122 404 S HN 0.479 nan 8.310 nan 0.000 0.468 405 G N -0.653 108.172 108.800 0.041 0.000 2.427 405 G HA2 0.652 4.611 3.960 -0.001 0.000 0.306 405 G HA3 0.652 4.611 3.960 -0.001 0.000 0.306 405 G C -1.019 173.924 174.900 0.072 0.000 1.280 405 G CA -0.049 45.071 45.100 0.034 0.000 0.837 405 G HN 2.156 nan 8.290 nan 0.000 0.482 406 C N -1.234 118.116 119.300 0.084 0.000 3.284 406 C HA 0.862 5.322 4.460 -0.001 0.000 0.338 406 C C 0.424 175.510 174.990 0.160 0.000 1.237 406 C CA -0.048 59.064 59.018 0.158 0.000 1.276 406 C CB 0.924 28.783 27.740 0.199 0.000 1.601 406 C HN 1.580 nan 8.230 nan 0.000 0.494 407 T N 0.117 114.794 114.554 0.205 0.000 2.860 407 T HA 0.635 4.985 4.350 -0.001 0.000 0.299 407 T C 0.034 174.915 174.700 0.300 0.000 1.045 407 T CA 0.402 62.633 62.100 0.219 0.000 1.071 407 T CB 1.028 70.034 68.868 0.230 0.000 0.985 407 T HN 2.394 nan 8.240 nan 0.000 0.537 408 A N 1.366 124.379 122.820 0.321 0.000 2.408 408 A HA 0.686 5.005 4.320 -0.001 0.000 0.295 408 A C -0.826 176.959 177.584 0.335 0.000 1.040 408 A CA -0.816 51.432 52.037 0.352 0.000 0.707 408 A CB 1.918 21.116 19.000 0.330 0.000 1.235 408 A HN 1.160 nan 8.150 nan 0.000 0.418 409 V N 3.470 123.472 119.914 0.146 0.000 2.540 409 V HA 0.764 4.883 4.120 -0.001 0.000 0.302 409 V C -1.230 174.887 176.094 0.038 0.000 1.035 409 V CA -0.375 62.005 62.300 0.134 0.000 0.873 409 V CB 1.746 33.591 31.823 0.037 0.000 0.992 409 V HN 0.849 nan 8.190 nan 0.000 0.428 410 V N 6.105 126.082 119.914 0.106 0.000 2.588 410 V HA 0.835 4.954 4.120 -0.001 0.000 0.304 410 V C 0.132 176.169 176.094 -0.095 0.000 1.042 410 V CA -0.211 62.035 62.300 -0.090 0.000 0.877 410 V CB 1.797 33.633 31.823 0.021 0.000 0.996 410 V HN 1.125 nan 8.190 nan 0.000 0.425 411 A N 4.994 127.709 122.820 -0.175 0.000 2.287 411 A HA 0.859 5.179 4.320 -0.001 0.000 0.317 411 A C -1.129 176.386 177.584 -0.115 0.000 1.220 411 A CA -0.441 51.577 52.037 -0.032 0.000 0.835 411 A CB 1.029 20.086 19.000 0.095 0.000 1.180 411 A HN 0.837 nan 8.150 nan 0.000 0.500 412 L N 3.301 124.517 121.223 -0.012 0.000 2.325 412 L HA 0.706 5.046 4.340 -0.001 0.000 0.281 412 L C -1.281 175.679 176.870 0.149 0.000 1.004 412 L CA -0.606 54.231 54.840 -0.005 0.000 0.823 412 L CB 1.485 43.559 42.059 0.024 0.000 1.236 412 L HN 0.608 nan 8.230 nan 0.000 0.415 413 L N 5.282 126.596 121.223 0.151 0.000 2.280 413 L HA 0.454 4.794 4.340 -0.001 0.000 0.287 413 L C -1.197 175.738 176.870 0.109 0.000 1.023 413 L CA -0.174 54.761 54.840 0.158 0.000 0.819 413 L CB 0.853 43.053 42.059 0.236 0.000 1.212 413 L HN 0.775 nan 8.230 nan 0.000 0.420 414 H N 4.943 123.996 119.070 -0.028 0.000 2.725 414 H HA 0.612 5.168 4.556 -0.001 0.000 0.283 414 H C 0.665 175.964 175.328 -0.048 0.000 1.110 414 H CA 0.268 56.254 56.048 -0.103 0.000 1.289 414 H CB 0.575 30.139 29.762 -0.330 0.000 1.400 414 H HN 0.888 nan 8.280 nan 0.000 0.493 415 G N 4.809 113.365 108.800 -0.406 0.000 2.602 415 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.310 415 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.310 415 G C 0.767 175.555 174.900 -0.188 0.000 1.183 415 G CA 0.524 45.416 45.100 -0.347 0.000 0.979 415 G HN 0.534 nan 8.290 nan 0.000 0.545 416 K N 1.767 122.085 120.400 -0.136 0.000 2.358 416 K HA 0.191 4.511 4.320 -0.001 0.000 0.197 416 K C -0.197 176.319 176.600 -0.140 0.000 1.025 416 K CA 0.139 56.352 56.287 -0.123 0.000 1.104 416 K CB 0.430 32.871 32.500 -0.098 0.000 0.855 416 K HN 0.459 nan 8.250 nan 0.000 0.531 417 D N 1.582 121.926 120.400 -0.093 0.000 2.313 417 D HA 0.107 4.747 4.640 -0.001 0.000 0.239 417 D C -0.511 175.662 176.300 -0.213 0.000 1.142 417 D CA -0.349 53.555 54.000 -0.161 0.000 0.847 417 D CB 1.228 42.013 40.800 -0.026 0.000 1.082 417 D HN -0.117 nan 8.370 nan 0.000 0.480 418 L N 4.166 125.194 121.223 -0.326 0.000 2.287 418 L HA 0.353 4.692 4.340 -0.001 0.000 0.287 418 L C -1.635 175.054 176.870 -0.303 0.000 1.022 418 L CA -0.558 54.170 54.840 -0.187 0.000 0.814 418 L CB 0.480 42.462 42.059 -0.129 0.000 1.217 418 L HN 0.190 nan 8.230 nan 0.000 0.420 419 Y N 3.994 124.317 120.300 0.037 0.000 2.364 419 Y HA 0.678 5.226 4.550 -0.003 0.000 0.340 419 Y C -0.298 175.642 175.900 0.067 0.000 0.975 419 Y CA -0.865 57.273 58.100 0.063 0.000 1.089 419 Y CB 2.081 40.592 38.460 0.085 0.000 1.192 419 Y HN 0.263 nan 8.280 nan 0.000 0.454 420 V N 3.120 123.177 119.914 0.238 0.000 2.483 420 V HA 0.783 4.902 4.120 -0.001 0.000 0.297 420 V C -0.518 175.754 176.094 0.296 0.000 1.027 420 V CA -0.870 61.558 62.300 0.213 0.000 0.855 420 V CB 1.468 33.389 31.823 0.163 0.000 0.995 420 V HN 0.867 nan 8.190 nan 0.000 0.424 421 A N 4.185 127.122 122.820 0.194 0.000 2.318 421 A HA 0.842 5.161 4.320 -0.001 0.000 0.324 421 A C -0.540 177.159 177.584 0.191 0.000 1.170 421 A CA -0.555 51.543 52.037 0.101 0.000 0.810 421 A CB 0.942 19.806 19.000 -0.227 0.000 1.198 421 A HN 0.796 nan 8.150 nan 0.000 0.484 422 N N 0.894 119.803 118.700 0.347 0.000 2.352 422 N HA 0.629 5.369 4.740 -0.001 0.000 0.291 422 N C -0.961 174.820 175.510 0.450 0.000 1.040 422 N CA 0.102 53.359 53.050 0.346 0.000 0.864 422 N CB 1.903 40.461 38.487 0.119 0.000 1.440 422 N HN 0.767 nan 8.380 nan 0.000 0.483 423 A N 2.433 125.523 122.820 0.450 0.000 2.763 423 A HA 0.788 5.108 4.320 -0.001 0.000 0.325 423 A C 0.413 178.207 177.584 0.351 0.000 1.209 423 A CA 0.161 52.415 52.037 0.362 0.000 0.764 423 A CB -0.382 18.856 19.000 0.397 0.000 1.120 423 A HN 1.094 nan 8.150 nan 0.000 0.463 424 G N 1.341 110.447 108.800 0.510 0.000 2.278 424 G HA2 0.278 4.238 3.960 -0.001 0.000 0.265 424 G HA3 0.278 4.238 3.960 -0.001 0.000 0.265 424 G C -0.507 174.530 174.900 0.229 0.000 1.329 424 G CA 0.245 45.523 45.100 0.295 0.000 1.017 424 G HN 0.848 nan 8.290 nan 0.000 0.472 425 D N -0.203 120.301 120.400 0.175 0.000 2.462 425 D HA 0.386 5.026 4.640 -0.001 0.000 0.221 425 D C 0.950 177.354 176.300 0.174 0.000 1.173 425 D CA 0.497 54.580 54.000 0.140 0.000 0.831 425 D CB 0.304 41.203 40.800 0.165 0.000 1.001 425 D HN 0.396 nan 8.370 nan 0.000 0.499 426 S N 0.219 116.028 115.700 0.181 0.000 2.634 426 S HA 0.481 4.950 4.470 -0.001 0.000 0.261 426 S C 0.140 174.748 174.600 0.012 0.000 1.271 426 S CA -0.604 57.721 58.200 0.209 0.000 0.985 426 S CB 1.376 64.689 63.200 0.188 0.000 0.968 426 S HN 0.336 nan 8.310 nan 0.000 0.568 427 R N -0.835 119.662 120.500 -0.004 0.000 2.643 427 R HA 0.508 4.848 4.340 -0.001 0.000 0.269 427 R C -2.018 174.162 176.300 -0.199 0.000 1.037 427 R CA -0.546 55.312 56.100 -0.403 0.000 0.894 427 R CB 1.353 30.944 30.300 -1.182 0.000 1.238 427 R HN 0.713 nan 8.270 nan 0.000 0.459 428 C N 4.252 123.374 119.300 -0.297 0.000 2.319 428 C HA 0.748 5.208 4.460 -0.001 0.000 0.323 428 C C -0.974 173.899 174.990 -0.195 0.000 1.277 428 C CA -0.228 58.698 59.018 -0.154 0.000 1.517 428 C CB 0.679 28.340 27.740 -0.133 0.000 2.206 428 C HN 0.502 nan 8.230 nan 0.000 0.486 429 V N 6.965 126.835 119.914 -0.072 0.000 2.540 429 V HA 0.509 4.628 4.120 -0.001 0.000 0.302 429 V C -0.145 175.942 176.094 -0.012 0.000 1.035 429 V CA -0.470 61.788 62.300 -0.071 0.000 0.873 429 V CB 1.759 33.566 31.823 -0.027 0.000 0.992 429 V HN 0.735 nan 8.190 nan 0.000 0.428 430 V N 3.262 123.143 119.914 -0.055 0.000 2.532 430 V HA 0.286 4.405 4.120 -0.001 0.000 0.295 430 V C 0.212 176.180 176.094 -0.210 0.000 1.041 430 V CA -0.525 61.729 62.300 -0.077 0.000 0.926 430 V CB 1.780 33.579 31.823 -0.041 0.000 0.992 430 V HN 1.039 nan 8.190 nan 0.000 0.457 431 C N 7.015 126.033 119.300 -0.470 0.000 2.227 431 C HA 0.537 4.997 4.460 -0.001 0.000 0.333 431 C C 0.376 175.185 174.990 -0.302 0.000 1.145 431 C CA -0.552 58.135 59.018 -0.550 0.000 1.643 431 C CB -1.322 25.645 27.740 -1.288 0.000 2.185 431 C HN 0.943 nan 8.230 nan 0.000 0.497 432 R N 5.211 125.605 120.500 -0.177 0.000 2.437 432 R HA 0.291 4.631 4.340 -0.001 0.000 0.310 432 R C 0.392 176.643 176.300 -0.082 0.000 0.955 432 R CA -0.230 55.802 56.100 -0.115 0.000 0.851 432 R CB 0.309 30.551 30.300 -0.097 0.000 1.161 432 R HN 0.827 nan 8.270 nan 0.000 0.446 433 N N 2.963 121.625 118.700 -0.063 0.000 2.725 433 N HA -0.196 4.544 4.740 -0.001 0.000 0.249 433 N C 0.397 175.888 175.510 -0.033 0.000 1.103 433 N CA 1.635 54.660 53.050 -0.040 0.000 0.707 433 N CB -0.986 37.480 38.487 -0.036 0.000 1.043 433 N HN 1.094 nan 8.380 nan 0.000 0.553 434 G N -0.754 108.022 108.800 -0.040 0.000 2.148 434 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.254 434 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.254 434 G C -0.005 174.884 174.900 -0.018 0.000 0.981 434 G CA 1.298 46.386 45.100 -0.019 0.000 0.670 434 G HN 0.895 nan 8.290 nan 0.000 0.528 435 K N -1.184 119.191 120.400 -0.042 0.000 2.480 435 K HA 0.850 5.170 4.320 -0.001 0.000 0.258 435 K C 0.056 176.624 176.600 -0.053 0.000 0.990 435 K CA -0.498 55.772 56.287 -0.028 0.000 0.857 435 K CB 1.511 34.001 32.500 -0.016 0.000 1.384 435 K HN 1.053 nan 8.250 nan 0.000 0.446 436 A N 2.002 124.807 122.820 -0.024 0.000 2.488 436 A HA 0.295 4.614 4.320 -0.001 0.000 0.249 436 A C -0.488 177.064 177.584 -0.053 0.000 1.083 436 A CA -0.446 51.571 52.037 -0.033 0.000 0.768 436 A CB -0.059 18.947 19.000 0.010 0.000 1.017 436 A HN 0.636 nan 8.150 nan 0.000 0.496 437 L N 3.282 124.461 121.223 -0.074 0.000 2.377 437 L HA 0.348 4.688 4.340 -0.001 0.000 0.270 437 L C -0.162 176.656 176.870 -0.087 0.000 0.991 437 L CA -0.599 54.199 54.840 -0.071 0.000 0.851 437 L CB 1.379 43.396 42.059 -0.070 0.000 1.218 437 L HN 1.009 nan 8.230 nan 0.000 0.420 438 E N 4.417 124.557 120.200 -0.100 0.000 2.366 438 E HA 0.054 4.403 4.350 -0.001 0.000 0.266 438 E C 0.207 176.740 176.600 -0.111 0.000 1.015 438 E CA -0.218 56.088 56.400 -0.158 0.000 0.906 438 E CB 0.920 30.505 29.700 -0.192 0.000 0.979 438 E HN 0.513 nan 8.360 nan 0.000 0.443 439 M N 1.943 121.438 119.600 -0.175 0.000 2.428 439 M HA 0.089 4.568 4.480 -0.001 0.000 0.239 439 M C -0.148 175.853 176.300 -0.497 0.000 1.121 439 M CA 0.149 55.398 55.300 -0.085 0.000 1.019 439 M CB -0.599 31.970 32.600 -0.051 0.000 1.485 439 M HN 0.669 nan 8.290 nan 0.000 0.484 440 S N -0.214 114.893 115.700 -0.989 0.000 2.546 440 S HA 0.569 5.038 4.470 -0.001 0.000 0.272 440 S C 0.032 174.175 174.600 -0.762 0.000 1.140 440 S CA -0.789 56.134 58.200 -2.128 0.000 0.920 440 S CB 1.324 63.544 63.200 -1.633 0.000 1.083 440 S HN 0.470 nan 8.310 nan 0.000 0.476 441 F N -1.290 118.522 119.950 -0.231 0.000 3.058 441 F HA -0.146 4.384 4.527 0.004 0.000 0.295 441 F C -0.745 174.710 175.800 -0.574 0.000 0.875 441 F CA -0.226 57.588 58.000 -0.310 0.000 1.150 441 F CB -3.063 35.820 39.000 -0.195 0.000 1.175 441 F HN 0.615 nan 8.300 nan 0.000 0.599 442 D N 2.442 122.575 120.400 -0.445 0.000 2.648 442 D HA 0.008 4.647 4.640 -0.001 0.000 0.229 442 D C 0.582 176.635 176.300 -0.413 0.000 1.119 442 D CA 1.106 54.888 54.000 -0.362 0.000 0.850 442 D CB 0.256 40.916 40.800 -0.233 0.000 1.169 442 D HN 0.600 nan 8.370 nan 0.000 0.489 443 H N 1.952 121.045 119.070 0.038 0.000 2.667 443 H HA 0.477 5.032 4.556 -0.002 0.000 0.353 443 H C 0.059 175.406 175.328 0.032 0.000 1.072 443 H CA -0.630 55.446 56.048 0.047 0.000 1.214 443 H CB 1.831 31.628 29.762 0.058 0.000 1.600 443 H HN 0.201 nan 8.280 nan 0.000 0.527 444 K N 2.183 122.674 120.400 0.151 0.000 2.508 444 K HA 0.249 4.569 4.320 -0.001 0.000 0.260 444 K C -2.322 174.333 176.600 0.092 0.000 0.949 444 K CA -1.924 54.419 56.287 0.094 0.000 0.834 444 K CB 2.678 35.221 32.500 0.071 0.000 1.365 444 K HN 0.125 nan 8.250 nan 0.000 0.437 445 P HA -0.211 nan 4.420 nan 0.000 0.216 445 P C 0.188 177.586 177.300 0.163 0.000 1.150 445 P CA 1.516 64.672 63.100 0.093 0.000 0.843 445 P CB 0.276 32.015 31.700 0.064 0.000 0.787 446 E N -1.185 119.087 120.200 0.119 0.000 2.427 446 E HA -0.029 4.320 4.350 -0.001 0.000 0.196 446 E C 0.397 177.036 176.600 0.065 0.000 1.028 446 E CA 0.394 56.849 56.400 0.091 0.000 0.864 446 E CB -0.825 28.896 29.700 0.035 0.000 0.813 446 E HN 0.317 nan 8.360 nan 0.000 0.514 447 D N 0.673 121.126 120.400 0.087 0.000 2.423 447 D HA -0.058 4.582 4.640 -0.001 0.000 0.238 447 D C 1.404 177.762 176.300 0.095 0.000 1.142 447 D CA 0.644 54.689 54.000 0.075 0.000 0.884 447 D CB 1.143 42.001 40.800 0.095 0.000 1.199 447 D HN 0.151 nan 8.370 nan 0.000 0.438 448 T N -1.188 113.403 114.554 0.060 0.000 2.684 448 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 448 T C 1.898 176.668 174.700 0.117 0.000 1.036 448 T CA 1.131 63.273 62.100 0.071 0.000 1.148 448 T CB -0.553 68.335 68.868 0.032 0.000 0.863 448 T HN 0.201 nan 8.240 nan 0.000 0.436 449 V N 1.958 121.929 119.914 0.096 0.000 2.427 449 V HA -0.109 4.011 4.120 -0.001 0.000 0.248 449 V C 3.030 179.183 176.094 0.097 0.000 1.051 449 V CA 1.821 64.174 62.300 0.089 0.000 1.048 449 V CB -0.645 31.225 31.823 0.078 0.000 0.666 449 V HN 0.464 nan 8.190 nan 0.000 0.456 450 E N -0.521 119.749 120.200 0.118 0.000 2.031 450 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 450 E C 2.069 178.733 176.600 0.107 0.000 0.994 450 E CA 1.677 58.137 56.400 0.100 0.000 0.800 450 E CB -0.563 29.205 29.700 0.114 0.000 0.752 450 E HN 0.723 nan 8.360 nan 0.000 0.447 451 Y N 2.256 122.571 120.300 0.024 0.000 2.165 451 Y HA -0.279 4.269 4.550 -0.003 0.000 0.286 451 Y C 2.400 178.311 175.900 0.019 0.000 1.155 451 Y CA 1.912 60.025 58.100 0.021 0.000 1.164 451 Y CB 0.052 38.523 38.460 0.020 0.000 0.978 451 Y HN 0.015 nan 8.280 nan 0.000 0.513 452 Q N 0.217 120.125 119.800 0.180 0.000 2.061 452 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 452 Q C 2.371 178.370 176.000 -0.001 0.000 0.984 452 Q CA 1.942 57.798 55.803 0.087 0.000 0.846 452 Q CB -0.689 28.103 28.738 0.090 0.000 0.902 452 Q HN 0.522 nan 8.270 nan 0.000 0.421 453 R N 0.276 120.776 120.500 0.001 0.000 2.073 453 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 453 R C 2.370 178.636 176.300 -0.055 0.000 1.134 453 R CA 1.069 57.158 56.100 -0.019 0.000 0.952 453 R CB -0.251 30.044 30.300 -0.008 0.000 0.850 453 R HN 0.224 nan 8.270 nan 0.000 0.433 454 I N 0.825 121.338 120.570 -0.096 0.000 2.163 454 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 454 I C 2.394 178.401 176.117 -0.183 0.000 1.085 454 I CA 1.522 62.739 61.300 -0.139 0.000 1.347 454 I CB -0.359 37.531 38.000 -0.185 0.000 1.044 454 I HN 0.327 nan 8.210 nan 0.000 0.408 455 E N 0.969 120.999 120.200 -0.283 0.000 2.049 455 E HA -0.272 4.077 4.350 -0.001 0.000 0.198 455 E C 2.190 178.731 176.600 -0.098 0.000 1.007 455 E CA 1.484 57.750 56.400 -0.223 0.000 0.809 455 E CB -0.062 29.518 29.700 -0.200 0.000 0.749 455 E HN 0.455 nan 8.360 nan 0.000 0.450 456 K N -0.127 120.235 120.400 -0.064 0.000 2.209 456 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 456 K C 1.763 178.345 176.600 -0.029 0.000 1.048 456 K CA 0.907 57.175 56.287 -0.031 0.000 0.940 456 K CB 0.043 32.533 32.500 -0.015 0.000 0.729 456 K HN 0.023 nan 8.250 nan 0.000 0.451 457 A N 0.479 123.277 122.820 -0.036 0.000 2.278 457 A HA 0.234 4.554 4.320 -0.001 0.000 0.212 457 A C 1.267 178.836 177.584 -0.026 0.000 1.213 457 A CA 0.687 52.710 52.037 -0.023 0.000 0.840 457 A CB -0.271 18.720 19.000 -0.014 0.000 0.866 457 A HN 0.402 nan 8.150 nan 0.000 0.489 458 G N -1.909 106.868 108.800 -0.038 0.000 2.141 458 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.242 458 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.242 458 G C 0.664 175.541 174.900 -0.038 0.000 0.982 458 G CA 0.286 45.365 45.100 -0.034 0.000 0.662 458 G HN 1.352 nan 8.290 nan 0.000 0.527 459 G N -0.495 108.273 108.800 -0.054 0.000 2.522 459 G HA2 0.815 4.775 3.960 -0.001 0.000 0.304 459 G HA3 0.815 4.775 3.960 -0.001 0.000 0.304 459 G C 0.095 174.943 174.900 -0.088 0.000 1.210 459 G CA -0.119 44.954 45.100 -0.045 0.000 0.960 459 G HN 1.030 nan 8.290 nan 0.000 0.497 460 R N -2.048 118.422 120.500 -0.049 0.000 2.855 460 R HA 0.739 5.078 4.340 -0.001 0.000 0.266 460 R C -1.975 174.325 176.300 0.000 0.000 1.034 460 R CA -0.863 55.205 56.100 -0.052 0.000 0.944 460 R CB 1.819 32.121 30.300 0.003 0.000 1.219 460 R HN 0.319 nan 8.270 nan 0.000 0.474 461 V N 1.409 121.369 119.914 0.076 0.000 2.483 461 V HA 0.285 4.404 4.120 -0.001 0.000 0.297 461 V C 0.288 176.458 176.094 0.128 0.000 1.027 461 V CA -0.705 61.672 62.300 0.130 0.000 0.855 461 V CB 1.693 33.661 31.823 0.242 0.000 0.995 461 V HN 1.012 nan 8.190 nan 0.000 0.424 462 T N 2.060 116.666 114.554 0.087 0.000 2.766 462 T HA 0.278 4.627 4.350 -0.001 0.000 0.295 462 T C 1.476 176.214 174.700 0.064 0.000 1.024 462 T CA 0.116 62.257 62.100 0.068 0.000 1.018 462 T CB 0.763 69.664 68.868 0.054 0.000 1.002 462 T HN 0.690 nan 8.240 nan 0.000 0.532 463 L N -0.237 121.015 121.223 0.048 0.000 2.131 463 L HA -0.001 4.338 4.340 -0.001 0.000 0.210 463 L C 1.649 178.538 176.870 0.033 0.000 1.092 463 L CA 1.839 56.701 54.840 0.036 0.000 0.759 463 L CB -0.867 41.208 42.059 0.026 0.000 0.903 463 L HN 0.768 nan 8.230 nan 0.000 0.435 464 D N 0.135 120.555 120.400 0.035 0.000 2.323 464 D HA 0.113 4.752 4.640 -0.001 0.000 0.239 464 D C 1.418 177.741 176.300 0.039 0.000 1.129 464 D CA 0.405 54.424 54.000 0.033 0.000 0.865 464 D CB -0.229 40.589 40.800 0.030 0.000 0.913 464 D HN 0.537 nan 8.370 nan 0.000 0.517 465 G N 0.485 109.313 108.800 0.047 0.000 2.147 465 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.244 465 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.244 465 G C -0.013 174.914 174.900 0.046 0.000 1.005 465 G CA -0.220 44.911 45.100 0.052 0.000 0.713 465 G HN 0.477 nan 8.290 nan 0.000 0.515 466 R N -0.249 120.279 120.500 0.046 0.000 2.346 466 R HA 0.506 4.845 4.340 -0.001 0.000 0.311 466 R C 0.235 176.560 176.300 0.041 0.000 0.983 466 R CA -0.850 55.270 56.100 0.033 0.000 0.880 466 R CB 2.096 32.420 30.300 0.041 0.000 1.100 466 R HN 0.071 nan 8.270 nan 0.000 0.453 467 V N 4.771 124.691 119.914 0.011 0.000 2.450 467 V HA -0.080 4.039 4.120 -0.001 0.000 0.281 467 V C 0.529 176.711 176.094 0.148 0.000 1.019 467 V CA 0.042 62.368 62.300 0.043 0.000 1.062 467 V CB 0.069 31.869 31.823 -0.039 0.000 0.979 467 V HN 0.859 nan 8.190 nan 0.000 0.477 468 N N 3.982 122.753 118.700 0.119 0.000 2.693 468 N HA -0.232 4.507 4.740 -0.001 0.000 0.249 468 N C 1.197 176.768 175.510 0.102 0.000 1.119 468 N CA 1.688 54.804 53.050 0.109 0.000 0.717 468 N CB -1.314 37.249 38.487 0.127 0.000 1.071 468 N HN 1.448 nan 8.380 nan 0.000 0.555 469 G N -2.959 105.895 108.800 0.089 0.000 2.162 469 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 469 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 469 G C 0.888 175.839 174.900 0.085 0.000 0.976 469 G CA 1.060 46.205 45.100 0.073 0.000 0.655 469 G HN 0.918 nan 8.290 nan 0.000 0.533 470 G N -0.523 108.354 108.800 0.127 0.000 2.754 470 G HA2 0.544 4.504 3.960 -0.001 0.000 0.210 470 G HA3 0.544 4.504 3.960 -0.001 0.000 0.210 470 G C 0.209 175.155 174.900 0.076 0.000 2.092 470 G CA -0.098 45.094 45.100 0.153 0.000 0.766 470 G HN 0.521 nan 8.290 nan 0.000 0.745 471 L N 2.033 123.254 121.223 -0.004 0.000 2.426 471 L HA 0.228 4.567 4.340 -0.001 0.000 0.271 471 L C 0.638 177.437 176.870 -0.118 0.000 1.169 471 L CA -0.317 54.439 54.840 -0.140 0.000 0.836 471 L CB 1.124 42.933 42.059 -0.416 0.000 1.112 471 L HN 0.596 nan 8.230 nan 0.000 0.465 472 N N 3.141 121.798 118.700 -0.071 0.000 2.327 472 N HA 0.140 4.879 4.740 -0.001 0.000 0.231 472 N C -0.692 174.763 175.510 -0.092 0.000 1.130 472 N CA -0.028 52.998 53.050 -0.040 0.000 0.845 472 N CB -0.243 38.261 38.487 0.029 0.000 1.073 472 N HN 0.398 nan 8.380 nan 0.000 0.496 473 L N -0.003 121.109 121.223 -0.184 0.000 2.334 473 L HA 0.406 4.745 4.340 -0.001 0.000 0.273 473 L C 0.830 177.600 176.870 -0.166 0.000 1.013 473 L CA -0.596 54.114 54.840 -0.216 0.000 0.816 473 L CB 1.994 43.864 42.059 -0.315 0.000 1.278 473 L HN 0.206 nan 8.230 nan 0.000 0.431 474 S N 0.671 116.315 115.700 -0.093 0.000 2.554 474 S HA 0.291 4.761 4.470 -0.001 0.000 0.227 474 S C 0.580 175.129 174.600 -0.086 0.000 1.050 474 S CA -0.486 57.670 58.200 -0.073 0.000 0.927 474 S CB 0.486 63.682 63.200 -0.006 0.000 0.859 474 S HN 0.596 nan 8.310 nan 0.000 0.494 475 R N 0.853 121.308 120.500 -0.075 0.000 2.686 475 R HA 0.857 5.196 4.340 -0.001 0.000 0.283 475 R C -1.278 175.008 176.300 -0.024 0.000 0.978 475 R CA -0.255 55.797 56.100 -0.079 0.000 0.897 475 R CB 2.199 32.394 30.300 -0.176 0.000 1.192 475 R HN 0.338 nan 8.270 nan 0.000 0.457 476 A N 2.653 125.471 122.820 -0.003 0.000 2.597 476 A HA 0.483 4.802 4.320 -0.001 0.000 0.292 476 A C -1.248 176.354 177.584 0.031 0.000 1.057 476 A CA -0.740 51.309 52.037 0.020 0.000 0.674 476 A CB 1.139 20.110 19.000 -0.048 0.000 1.278 476 A HN 0.619 nan 8.150 nan 0.000 0.416 477 I N 1.821 122.424 120.570 0.055 0.000 2.396 477 I HA 0.545 4.714 4.170 -0.001 0.000 0.292 477 I C 1.166 177.268 176.117 -0.025 0.000 0.999 477 I CA 1.197 62.515 61.300 0.029 0.000 1.310 477 I CB 1.208 39.253 38.000 0.075 0.000 1.404 477 I HN 1.526 nan 8.210 nan 0.000 0.496 478 G N 4.656 113.382 108.800 -0.124 0.000 2.542 478 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.235 478 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.235 478 G C -0.133 174.648 174.900 -0.198 0.000 1.286 478 G CA -0.158 44.861 45.100 -0.135 0.000 0.904 478 G HN 0.734 nan 8.290 nan 0.000 0.577 479 D N -0.923 119.450 120.400 -0.045 0.000 2.701 479 D HA -0.171 4.469 4.640 -0.001 0.000 0.235 479 D C 0.976 177.305 176.300 0.047 0.000 1.155 479 D CA 1.556 55.575 54.000 0.033 0.000 0.649 479 D CB -1.245 39.555 40.800 0.000 0.000 1.050 479 D HN 0.757 nan 8.370 nan 0.000 0.425 480 H N -0.662 118.441 119.070 0.055 0.000 2.518 480 H HA 0.001 4.556 4.556 -0.001 0.000 0.289 480 H C 2.302 177.651 175.328 0.034 0.000 1.051 480 H CA 1.460 57.529 56.048 0.035 0.000 1.280 480 H CB 0.110 29.863 29.762 -0.014 0.000 1.380 480 H HN 0.383 nan 8.280 nan 0.000 0.566 481 G N -0.652 108.228 108.800 0.133 0.000 2.470 481 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 481 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 481 G C 0.503 175.328 174.900 -0.125 0.000 1.121 481 G CA 0.595 45.689 45.100 -0.010 0.000 0.766 481 G HN 0.443 nan 8.290 nan 0.000 0.553 482 Y N -0.412 119.886 120.300 -0.004 0.000 2.607 482 Y HA 0.383 4.932 4.550 -0.002 0.000 0.266 482 Y C 1.044 176.933 175.900 -0.017 0.000 1.178 482 Y CA -0.051 58.039 58.100 -0.017 0.000 1.226 482 Y CB 0.718 39.160 38.460 -0.031 0.000 1.144 482 Y HN 0.043 nan 8.280 nan 0.000 0.528 483 K N 0.934 121.399 120.400 0.108 0.000 3.165 483 K HA 0.253 4.573 4.320 -0.001 0.000 0.206 483 K C 0.474 177.124 176.600 0.083 0.000 1.123 483 K CA 0.054 56.395 56.287 0.090 0.000 0.978 483 K CB 0.201 32.753 32.500 0.087 0.000 0.749 483 K HN 0.295 nan 8.250 nan 0.000 0.454 484 M N -2.288 117.336 119.600 0.040 0.000 2.405 484 M HA 0.241 4.720 4.480 -0.001 0.000 0.292 484 M C -0.301 176.002 176.300 0.004 0.000 1.111 484 M CA -0.164 55.146 55.300 0.017 0.000 0.979 484 M CB -0.095 32.498 32.600 -0.010 0.000 1.426 484 M HN 0.004 nan 8.290 nan 0.000 0.509 485 N N 2.370 121.076 118.700 0.010 0.000 2.402 485 N HA 0.098 4.837 4.740 -0.001 0.000 0.259 485 N C 0.546 176.061 175.510 0.008 0.000 1.167 485 N CA -0.142 52.910 53.050 0.004 0.000 0.949 485 N CB 0.697 39.186 38.487 0.003 0.000 1.212 485 N HN 0.280 nan 8.380 nan 0.000 0.493 486 K N 0.988 121.389 120.400 0.002 0.000 2.362 486 K HA -0.060 4.259 4.320 -0.001 0.000 0.200 486 K C 1.368 177.971 176.600 0.004 0.000 1.046 486 K CA 0.622 56.910 56.287 0.003 0.000 0.952 486 K CB 0.171 32.669 32.500 -0.003 0.000 0.753 486 K HN 0.411 nan 8.250 nan 0.000 0.466 487 S N 0.815 116.516 115.700 0.002 0.000 2.423 487 S HA 0.018 4.487 4.470 -0.001 0.000 0.231 487 S C 0.775 175.379 174.600 0.006 0.000 1.014 487 S CA 0.680 58.882 58.200 0.003 0.000 0.965 487 S CB 0.056 63.257 63.200 0.000 0.000 0.785 487 S HN 0.147 nan 8.310 nan 0.000 0.495 488 L N 2.181 123.410 121.223 0.009 0.000 2.334 488 L HA 0.455 4.794 4.340 -0.001 0.000 0.273 488 L C -2.265 174.616 176.870 0.018 0.000 1.013 488 L CA -2.510 52.337 54.840 0.012 0.000 0.816 488 L CB 1.341 43.406 42.059 0.010 0.000 1.278 488 L HN -0.036 nan 8.230 nan 0.000 0.431 489 P HA 0.082 nan 4.420 nan 0.000 0.273 489 P C 0.188 177.508 177.300 0.033 0.000 1.250 489 P CA -0.346 62.770 63.100 0.026 0.000 0.793 489 P CB 0.884 32.599 31.700 0.024 0.000 1.011 490 A N 1.577 124.423 122.820 0.044 0.000 1.917 490 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 490 A C 1.822 179.431 177.584 0.043 0.000 1.182 490 A CA 1.929 53.999 52.037 0.055 0.000 0.633 490 A CB -1.226 17.819 19.000 0.074 0.000 0.819 490 A HN 0.715 nan 8.150 nan 0.000 0.448 491 E N 0.420 120.642 120.200 0.037 0.000 2.482 491 E HA -0.118 4.231 4.350 -0.001 0.000 0.196 491 E C 0.744 177.351 176.600 0.011 0.000 1.047 491 E CA 1.105 57.519 56.400 0.024 0.000 0.869 491 E CB -0.328 29.386 29.700 0.024 0.000 0.836 491 E HN 0.777 nan 8.360 nan 0.000 0.520 492 E N 0.691 120.899 120.200 0.013 0.000 2.501 492 E HA 0.069 4.418 4.350 -0.001 0.000 0.201 492 E C 0.062 176.667 176.600 0.007 0.000 1.016 492 E CA -0.309 56.095 56.400 0.007 0.000 0.920 492 E CB 0.434 30.138 29.700 0.008 0.000 1.023 492 E HN 0.178 nan 8.360 nan 0.000 0.474 493 Q N 0.342 120.151 119.800 0.014 0.000 2.454 493 Q HA 0.045 4.384 4.340 -0.001 0.000 0.247 493 Q C 1.207 177.215 176.000 0.014 0.000 1.028 493 Q CA 0.382 56.197 55.803 0.020 0.000 0.910 493 Q CB 0.743 29.500 28.738 0.032 0.000 1.276 493 Q HN 0.246 nan 8.270 nan 0.000 0.489 494 M N 0.380 119.997 119.600 0.029 0.000 2.073 494 M HA -0.144 4.336 4.480 -0.001 0.000 0.258 494 M C 0.572 176.874 176.300 0.003 0.000 1.070 494 M CA 1.655 56.970 55.300 0.024 0.000 1.103 494 M CB 0.072 32.721 32.600 0.082 0.000 1.321 494 M HN 0.476 nan 8.290 nan 0.000 0.405 495 I N 0.026 120.605 120.570 0.015 0.000 2.331 495 I HA 0.100 4.269 4.170 -0.001 0.000 0.292 495 I C 0.015 176.112 176.117 -0.033 0.000 0.998 495 I CA -0.429 60.845 61.300 -0.044 0.000 1.267 495 I CB 1.430 39.373 38.000 -0.094 0.000 1.386 495 I HN 0.024 nan 8.210 nan 0.000 0.476 496 S N 4.176 119.847 115.700 -0.049 0.000 2.482 496 S HA 0.593 5.063 4.470 -0.001 0.000 0.303 496 S C 0.569 175.162 174.600 -0.012 0.000 1.091 496 S CA -0.460 57.721 58.200 -0.032 0.000 1.057 496 S CB 1.773 64.947 63.200 -0.042 0.000 1.031 496 S HN 0.705 nan 8.310 nan 0.000 0.485 497 A N 3.867 126.709 122.820 0.037 0.000 2.238 497 A HA 0.277 4.597 4.320 -0.001 0.000 0.208 497 A C 0.580 178.286 177.584 0.203 0.000 1.177 497 A CA -0.019 52.102 52.037 0.140 0.000 0.804 497 A CB -0.372 18.715 19.000 0.145 0.000 0.823 497 A HN 0.710 nan 8.150 nan 0.000 0.482 498 L N 2.369 123.639 121.223 0.079 0.000 2.418 498 L HA 0.317 4.657 4.340 -0.001 0.000 0.274 498 L C -2.275 174.572 176.870 -0.038 0.000 1.135 498 L CA -1.907 52.953 54.840 0.033 0.000 0.870 498 L CB 0.454 42.511 42.059 -0.002 0.000 1.154 498 L HN 0.032 nan 8.230 nan 0.000 0.462 499 P HA 0.212 nan 4.420 nan 0.000 0.281 499 P C -1.281 175.958 177.300 -0.102 0.000 1.249 499 P CA -0.543 62.440 63.100 -0.194 0.000 0.810 499 P CB 0.892 32.163 31.700 -0.714 0.000 1.008 500 D N 1.407 121.835 120.400 0.047 0.000 2.304 500 D HA 0.371 5.011 4.640 -0.001 0.000 0.250 500 D C 0.197 176.245 176.300 -0.420 0.000 1.107 500 D CA 0.279 54.148 54.000 -0.217 0.000 0.885 500 D CB 0.495 41.098 40.800 -0.328 0.000 1.192 500 D HN 0.242 nan 8.370 nan 0.000 0.436 501 I N 2.025 122.317 120.570 -0.464 0.000 2.530 501 I HA 0.236 4.405 4.170 -0.001 0.000 0.297 501 I C 0.128 176.047 176.117 -0.330 0.000 1.011 501 I CA -0.634 60.507 61.300 -0.265 0.000 1.107 501 I CB 1.657 39.614 38.000 -0.072 0.000 1.285 501 I HN 0.008 nan 8.210 nan 0.000 0.436 502 E N 5.380 125.551 120.200 -0.049 0.000 2.293 502 E HA 0.428 4.777 4.350 -0.001 0.000 0.270 502 E C -1.247 175.394 176.600 0.069 0.000 0.879 502 E CA -0.875 55.542 56.400 0.029 0.000 0.756 502 E CB 3.158 32.997 29.700 0.231 0.000 1.208 502 E HN 0.378 nan 8.360 nan 0.000 0.428 503 K N 3.087 123.478 120.400 -0.016 0.000 2.316 503 K HA 0.629 4.949 4.320 -0.001 0.000 0.251 503 K C -0.602 175.911 176.600 -0.145 0.000 0.934 503 K CA -0.555 55.640 56.287 -0.154 0.000 0.802 503 K CB 1.243 33.619 32.500 -0.207 0.000 1.171 503 K HN 0.623 nan 8.250 nan 0.000 0.426 504 I N -1.402 119.047 120.570 -0.202 0.000 3.174 504 I HA 0.508 4.678 4.170 -0.001 0.000 0.313 504 I C -0.965 175.022 176.117 -0.218 0.000 1.155 504 I CA -0.824 60.374 61.300 -0.171 0.000 0.977 504 I CB 2.468 40.385 38.000 -0.138 0.000 1.248 504 I HN 0.319 nan 8.210 nan 0.000 0.453 505 T N 3.103 117.552 114.554 -0.175 0.000 2.770 505 T HA 0.483 4.832 4.350 -0.001 0.000 0.283 505 T C -0.232 174.352 174.700 -0.195 0.000 0.988 505 T CA -0.523 61.473 62.100 -0.173 0.000 0.957 505 T CB 1.295 70.094 68.868 -0.115 0.000 0.930 505 T HN 0.615 nan 8.240 nan 0.000 0.443 506 V N 2.052 121.807 119.914 -0.265 0.000 2.649 506 V HA 0.967 5.086 4.120 -0.001 0.000 0.292 506 V C 0.463 176.421 176.094 -0.226 0.000 1.055 506 V CA -0.108 61.980 62.300 -0.352 0.000 1.023 506 V CB 0.813 32.194 31.823 -0.736 0.000 0.992 506 V HN 0.945 nan 8.190 nan 0.000 0.480 507 G N 3.062 111.757 108.800 -0.177 0.000 3.058 507 G HA2 0.606 4.565 3.960 -0.001 0.000 0.282 507 G HA3 0.606 4.565 3.960 -0.001 0.000 0.282 507 G C -2.342 172.521 174.900 -0.062 0.000 1.248 507 G CA -0.544 44.499 45.100 -0.095 0.000 0.822 507 G HN 0.456 nan 8.290 nan 0.000 0.579 508 P HA -0.026 nan 4.420 nan 0.000 0.218 508 P C 1.103 178.401 177.300 -0.003 0.000 1.146 508 P CA 1.028 64.126 63.100 -0.004 0.000 0.813 508 P CB 0.372 32.070 31.700 -0.002 0.000 0.778 509 E N -0.832 119.353 120.200 -0.025 0.000 2.474 509 E HA 0.032 4.382 4.350 -0.001 0.000 0.195 509 E C -0.277 176.300 176.600 -0.040 0.000 1.039 509 E CA 0.401 56.785 56.400 -0.026 0.000 0.881 509 E CB -0.036 29.643 29.700 -0.034 0.000 0.970 509 E HN 0.390 nan 8.360 nan 0.000 0.486 510 D N 1.260 121.632 120.400 -0.046 0.000 2.467 510 D HA 0.100 4.739 4.640 -0.001 0.000 0.220 510 D C 0.670 177.037 176.300 0.112 0.000 1.103 510 D CA -0.052 53.917 54.000 -0.052 0.000 0.886 510 D CB 1.202 41.889 40.800 -0.188 0.000 1.025 510 D HN 0.072 nan 8.370 nan 0.000 0.514 511 E N 1.194 121.433 120.200 0.064 0.000 2.076 511 E HA 0.013 4.362 4.350 -0.001 0.000 0.190 511 E C 0.220 177.020 176.600 0.334 0.000 0.979 511 E CA 0.808 57.314 56.400 0.177 0.000 0.807 511 E CB 0.306 30.098 29.700 0.153 0.000 0.761 511 E HN 0.498 nan 8.360 nan 0.000 0.454 512 F N -1.216 118.845 119.950 0.185 0.000 2.858 512 F HA 0.436 4.963 4.527 -0.000 0.000 0.319 512 F C -1.178 174.642 175.800 0.032 0.000 1.166 512 F CA -1.602 56.353 58.000 -0.075 0.000 0.899 512 F CB 0.827 39.747 39.000 -0.132 0.000 1.332 512 F HN -0.265 nan 8.300 nan 0.000 0.461 513 M N 1.205 120.845 119.600 0.067 0.000 2.631 513 M HA 0.932 5.411 4.480 -0.001 0.000 0.288 513 M C -2.190 174.187 176.300 0.129 0.000 1.260 513 M CA -1.049 54.316 55.300 0.107 0.000 0.842 513 M CB 2.512 35.177 32.600 0.108 0.000 1.743 513 M HN 0.482 nan 8.290 nan 0.000 0.461 514 V N 2.416 122.421 119.914 0.151 0.000 2.638 514 V HA 0.593 4.712 4.120 -0.001 0.000 0.306 514 V C -1.130 175.050 176.094 0.143 0.000 1.052 514 V CA -0.597 61.790 62.300 0.146 0.000 0.885 514 V CB 1.913 33.895 31.823 0.264 0.000 0.999 514 V HN 0.751 nan 8.190 nan 0.000 0.424 515 L N 4.089 125.365 121.223 0.088 0.000 2.341 515 L HA 0.961 5.300 4.340 -0.001 0.000 0.278 515 L C 0.143 177.113 176.870 0.166 0.000 1.005 515 L CA 0.024 54.940 54.840 0.127 0.000 0.818 515 L CB 1.743 43.828 42.059 0.042 0.000 1.259 515 L HN 0.886 nan 8.230 nan 0.000 0.418 516 A N 1.149 124.162 122.820 0.321 0.000 2.609 516 A HA 0.742 5.062 4.320 -0.001 0.000 0.291 516 A C -0.397 177.375 177.584 0.312 0.000 1.096 516 A CA -0.620 51.537 52.037 0.200 0.000 0.684 516 A CB 0.969 19.909 19.000 -0.100 0.000 1.282 516 A HN 0.893 nan 8.150 nan 0.000 0.412 517 C N 0.055 119.415 119.300 0.100 0.000 2.470 517 C HA 0.599 5.058 4.460 -0.001 0.000 0.350 517 C C 1.472 176.537 174.990 0.124 0.000 1.341 517 C CA 0.406 59.500 59.018 0.126 0.000 2.440 517 C CB 0.228 27.981 27.740 0.022 0.000 2.295 517 C HN 0.948 nan 8.230 nan 0.000 0.645 518 D N 0.323 120.837 120.400 0.191 0.000 2.263 518 D HA -0.000 4.639 4.640 -0.001 0.000 0.208 518 D C 1.957 178.300 176.300 0.071 0.000 0.971 518 D CA 1.579 55.714 54.000 0.225 0.000 0.867 518 D CB -1.045 39.882 40.800 0.211 0.000 0.929 518 D HN 0.879 nan 8.370 nan 0.000 0.492 519 G N 0.189 108.955 108.800 -0.056 0.000 2.462 519 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.220 519 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.220 519 G C 1.492 176.290 174.900 -0.171 0.000 1.121 519 G CA 0.844 45.870 45.100 -0.123 0.000 0.758 519 G HN 0.302 nan 8.290 nan 0.000 0.559 520 I N -1.043 119.338 120.570 -0.315 0.000 2.385 520 I HA 0.126 4.296 4.170 -0.001 0.000 0.244 520 I C 2.267 178.177 176.117 -0.345 0.000 1.089 520 I CA 0.339 61.349 61.300 -0.483 0.000 1.410 520 I CB -0.501 36.965 38.000 -0.890 0.000 1.117 520 I HN 0.299 nan 8.210 nan 0.000 0.429 521 W N 0.747 122.096 121.300 0.081 0.000 2.519 521 W HA -0.072 4.589 4.660 0.002 0.000 0.266 521 W C 2.082 178.654 176.519 0.090 0.000 1.253 521 W CA 0.006 57.394 57.345 0.071 0.000 1.274 521 W CB -0.815 28.667 29.460 0.036 0.000 1.114 521 W HN 0.066 nan 8.180 nan 0.000 0.596 522 N N -0.004 118.864 118.700 0.280 0.000 2.289 522 N HA -0.132 4.608 4.740 -0.001 0.000 0.184 522 N C 1.006 176.565 175.510 0.081 0.000 1.016 522 N CA 1.238 54.411 53.050 0.204 0.000 0.872 522 N CB -0.546 38.096 38.487 0.257 0.000 0.973 522 N HN 0.149 nan 8.380 nan 0.000 0.433 523 F N -0.825 119.127 119.950 0.004 0.000 2.727 523 F HA 0.388 4.914 4.527 -0.001 0.000 0.302 523 F C 0.464 176.273 175.800 0.016 0.000 1.107 523 F CA 0.140 58.130 58.000 -0.017 0.000 1.277 523 F CB 0.427 39.383 39.000 -0.073 0.000 1.079 523 F HN -0.191 nan 8.300 nan 0.000 0.594 524 M N -0.267 119.456 119.600 0.205 0.000 2.433 524 M HA 0.307 4.786 4.480 -0.001 0.000 0.290 524 M C -0.193 176.271 176.300 0.274 0.000 1.173 524 M CA -0.713 54.699 55.300 0.187 0.000 0.905 524 M CB 2.341 35.008 32.600 0.113 0.000 1.692 524 M HN -0.058 nan 8.290 nan 0.000 0.462 525 T N -1.475 113.221 114.554 0.235 0.000 2.788 525 T HA 0.316 4.666 4.350 -0.001 0.000 0.280 525 T C 0.945 175.844 174.700 0.332 0.000 0.984 525 T CA -0.574 61.672 62.100 0.243 0.000 0.972 525 T CB 0.992 69.943 68.868 0.138 0.000 1.039 525 T HN 0.613 nan 8.240 nan 0.000 0.530 526 S N 0.343 116.178 115.700 0.226 0.000 2.370 526 S HA -0.121 4.348 4.470 -0.001 0.000 0.226 526 S C 2.050 176.767 174.600 0.196 0.000 1.033 526 S CA 0.971 59.290 58.200 0.199 0.000 1.011 526 S CB -0.482 62.693 63.200 -0.041 0.000 0.852 526 S HN 0.733 nan 8.310 nan 0.000 0.457 527 E N 1.471 121.749 120.200 0.130 0.000 2.058 527 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 527 E C 2.260 178.948 176.600 0.148 0.000 0.997 527 E CA 1.197 57.665 56.400 0.114 0.000 0.801 527 E CB -0.368 29.379 29.700 0.078 0.000 0.746 527 E HN 0.607 nan 8.360 nan 0.000 0.450 528 Q N -0.110 119.788 119.800 0.163 0.000 2.124 528 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 528 Q C 2.337 178.453 176.000 0.193 0.000 0.977 528 Q CA 1.286 57.189 55.803 0.167 0.000 0.850 528 Q CB 0.036 28.873 28.738 0.165 0.000 0.901 528 Q HN 0.113 nan 8.270 nan 0.000 0.429 529 V N -0.033 120.011 119.914 0.216 0.000 2.358 529 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 529 V C 2.188 178.446 176.094 0.273 0.000 1.047 529 V CA 1.256 63.673 62.300 0.195 0.000 1.035 529 V CB -0.358 31.582 31.823 0.196 0.000 0.658 529 V HN 0.179 nan 8.190 nan 0.000 0.452 530 V N -0.302 119.791 119.914 0.298 0.000 2.343 530 V HA -0.337 3.782 4.120 -0.001 0.000 0.247 530 V C 2.473 178.763 176.094 0.325 0.000 1.051 530 V CA 2.150 64.674 62.300 0.372 0.000 1.036 530 V CB -0.660 31.298 31.823 0.226 0.000 0.654 530 V HN 0.596 nan 8.190 nan 0.000 0.451 531 Q N -1.188 118.741 119.800 0.216 0.000 2.084 531 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 531 Q C 2.107 178.175 176.000 0.113 0.000 0.978 531 Q CA 2.090 57.980 55.803 0.146 0.000 0.844 531 Q CB -0.330 28.473 28.738 0.107 0.000 0.898 531 Q HN 0.659 nan 8.270 nan 0.000 0.426 532 F N 0.503 120.444 119.950 -0.016 0.000 2.120 532 F HA -0.281 4.245 4.527 -0.001 0.000 0.300 532 F C 1.944 177.674 175.800 -0.116 0.000 1.095 532 F CA 1.248 59.191 58.000 -0.095 0.000 1.249 532 F CB -0.021 38.901 39.000 -0.130 0.000 0.995 532 F HN -0.155 nan 8.300 nan 0.000 0.480 533 V N 0.049 120.042 119.914 0.131 0.000 2.358 533 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 533 V C 2.249 178.208 176.094 -0.226 0.000 1.047 533 V CA 2.054 64.265 62.300 -0.148 0.000 1.035 533 V CB -0.809 30.760 31.823 -0.423 0.000 0.658 533 V HN 0.369 nan 8.190 nan 0.000 0.452 534 Q N -0.051 119.736 119.800 -0.021 0.000 2.096 534 Q HA -0.299 4.040 4.340 -0.001 0.000 0.208 534 Q C 2.177 178.137 176.000 -0.068 0.000 0.993 534 Q CA 2.121 57.945 55.803 0.034 0.000 0.862 534 Q CB -0.253 28.560 28.738 0.124 0.000 0.915 534 Q HN 0.673 nan 8.270 nan 0.000 0.416 535 E N -0.465 119.659 120.200 -0.127 0.000 2.463 535 E HA -0.156 4.194 4.350 -0.001 0.000 0.201 535 E C 1.363 177.826 176.600 -0.229 0.000 1.045 535 E CA 0.589 56.877 56.400 -0.188 0.000 0.872 535 E CB 0.203 29.749 29.700 -0.257 0.000 0.797 535 E HN 0.194 nan 8.360 nan 0.000 0.538 536 R N -1.202 119.158 120.500 -0.233 0.000 2.650 536 R HA 0.229 4.568 4.340 -0.001 0.000 0.212 536 R C 2.018 178.208 176.300 -0.182 0.000 0.904 536 R CA -0.134 55.828 56.100 -0.229 0.000 1.021 536 R CB 0.095 30.219 30.300 -0.294 0.000 1.519 536 R HN 0.045 nan 8.270 nan 0.000 0.639 537 I N 1.567 122.020 120.570 -0.195 0.000 2.286 537 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 537 I C 0.403 176.450 176.117 -0.118 0.000 1.115 537 I CA 1.361 62.545 61.300 -0.193 0.000 1.392 537 I CB 0.211 38.041 38.000 -0.283 0.000 1.065 537 I HN 0.189 nan 8.210 nan 0.000 0.418 538 N N 1.288 119.938 118.700 -0.084 0.000 2.251 538 N HA 0.092 4.832 4.740 -0.001 0.000 0.217 538 N C -0.404 175.072 175.510 -0.057 0.000 1.124 538 N CA 0.047 53.063 53.050 -0.056 0.000 0.843 538 N CB 0.319 38.790 38.487 -0.027 0.000 1.024 538 N HN 0.332 nan 8.380 nan 0.000 0.501 539 K N 2.257 122.612 120.400 -0.074 0.000 2.401 539 K HA 0.128 4.447 4.320 -0.001 0.000 0.278 539 K C -2.163 174.401 176.600 -0.060 0.000 1.018 539 K CA -1.111 55.134 56.287 -0.069 0.000 0.981 539 K CB 0.250 32.698 32.500 -0.086 0.000 0.933 539 K HN 0.044 nan 8.250 nan 0.000 0.477 540 P HA -0.050 nan 4.420 nan 0.000 0.267 540 P C 0.583 177.857 177.300 -0.043 0.000 1.205 540 P CA 0.421 63.497 63.100 -0.041 0.000 0.765 540 P CB 0.723 32.403 31.700 -0.034 0.000 0.828 541 G N 2.223 110.999 108.800 -0.041 0.000 2.189 541 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.267 541 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.267 541 G C 0.182 175.053 174.900 -0.050 0.000 0.975 541 G CA 0.377 45.453 45.100 -0.040 0.000 0.644 541 G HN 0.612 nan 8.290 nan 0.000 0.537 542 M N 1.847 121.410 119.600 -0.062 0.000 2.292 542 M HA 0.515 4.994 4.480 -0.001 0.000 0.342 542 M C 0.571 176.824 176.300 -0.079 0.000 1.538 542 M CA -0.156 55.098 55.300 -0.077 0.000 1.163 542 M CB -0.009 32.533 32.600 -0.097 0.000 1.823 542 M HN 0.185 nan 8.290 nan 0.000 0.462 543 K N 4.618 124.973 120.400 -0.074 0.000 2.270 543 K HA 0.209 4.529 4.320 -0.001 0.000 0.276 543 K C 0.866 177.405 176.600 -0.101 0.000 1.023 543 K CA -0.375 55.868 56.287 -0.074 0.000 0.955 543 K CB 0.808 33.272 32.500 -0.059 0.000 0.975 543 K HN 0.759 nan 8.250 nan 0.000 0.471 544 L N 1.396 122.554 121.223 -0.108 0.000 2.042 544 L HA -0.280 4.059 4.340 -0.001 0.000 0.210 544 L C 2.477 179.257 176.870 -0.149 0.000 1.076 544 L CA 1.655 56.409 54.840 -0.144 0.000 0.749 544 L CB -0.640 41.331 42.059 -0.146 0.000 0.893 544 L HN 0.792 nan 8.230 nan 0.000 0.432 545 S N -0.161 115.468 115.700 -0.118 0.000 2.399 545 S HA -0.249 4.221 4.470 -0.001 0.000 0.231 545 S C 2.006 176.512 174.600 -0.156 0.000 1.022 545 S CA 1.391 59.513 58.200 -0.129 0.000 0.983 545 S CB -0.254 62.901 63.200 -0.076 0.000 0.803 545 S HN 0.245 nan 8.310 nan 0.000 0.480 546 K N 1.552 121.877 120.400 -0.124 0.000 2.097 546 K HA 0.180 4.499 4.320 -0.001 0.000 0.205 546 K C 1.853 178.374 176.600 -0.133 0.000 1.050 546 K CA 1.364 57.582 56.287 -0.115 0.000 0.938 546 K CB -0.681 31.769 32.500 -0.084 0.000 0.718 546 K HN 0.564 nan 8.250 nan 0.000 0.442 547 I N 0.051 120.538 120.570 -0.138 0.000 2.208 547 I HA -0.399 3.770 4.170 -0.001 0.000 0.245 547 I C 2.148 178.169 176.117 -0.160 0.000 1.097 547 I CA 1.112 62.352 61.300 -0.100 0.000 1.363 547 I CB -0.447 37.473 38.000 -0.135 0.000 1.051 547 I HN 0.218 nan 8.210 nan 0.000 0.413 548 C N 0.829 119.937 119.300 -0.321 0.000 2.413 548 C HA -0.164 4.296 4.460 -0.001 0.000 0.276 548 C C 2.687 177.071 174.990 -1.011 0.000 1.236 548 C CA 0.936 59.566 59.018 -0.647 0.000 1.735 548 C CB -1.139 26.245 27.740 -0.593 0.000 2.031 548 C HN 0.509 nan 8.230 nan 0.000 0.474 549 E N 0.659 120.494 120.200 -0.609 0.000 2.058 549 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 549 E C 2.078 178.549 176.600 -0.216 0.000 0.997 549 E CA 1.335 57.496 56.400 -0.399 0.000 0.801 549 E CB -0.269 29.339 29.700 -0.153 0.000 0.746 549 E HN 0.693 nan 8.360 nan 0.000 0.450 550 E N 0.575 120.712 120.200 -0.105 0.000 2.106 550 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 550 E C 2.173 178.833 176.600 0.100 0.000 0.984 550 E CA 0.460 56.913 56.400 0.089 0.000 0.806 550 E CB -0.085 29.721 29.700 0.177 0.000 0.750 550 E HN 0.087 nan 8.360 nan 0.000 0.458 551 L N 0.657 121.770 121.223 -0.184 0.000 2.013 551 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 551 L C 1.992 178.719 176.870 -0.239 0.000 1.073 551 L CA 1.695 56.143 54.840 -0.654 0.000 0.753 551 L CB -0.412 41.254 42.059 -0.655 0.000 0.890 551 L HN 0.026 nan 8.230 nan 0.000 0.432 552 F N -0.007 119.811 119.950 -0.221 0.000 2.134 552 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 552 F C 2.439 178.140 175.800 -0.165 0.000 1.097 552 F CA 1.103 58.980 58.000 -0.206 0.000 1.264 552 F CB -1.455 37.452 39.000 -0.156 0.000 1.001 552 F HN 0.192 nan 8.300 nan 0.000 0.479 553 D N -1.036 119.424 120.400 0.101 0.000 2.092 553 D HA -0.217 4.422 4.640 -0.001 0.000 0.193 553 D C 2.149 178.479 176.300 0.050 0.000 0.994 553 D CA 1.809 55.850 54.000 0.069 0.000 0.828 553 D CB -0.763 40.093 40.800 0.094 0.000 0.963 553 D HN 0.367 nan 8.370 nan 0.000 0.450 554 H N -0.133 118.926 119.070 -0.017 0.000 2.352 554 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 554 H C 2.016 177.301 175.328 -0.072 0.000 1.097 554 H CA 1.907 57.949 56.048 -0.010 0.000 1.311 554 H CB -0.340 29.430 29.762 0.013 0.000 1.377 554 H HN 0.102 nan 8.280 nan 0.000 0.504 555 C N 0.446 119.632 119.300 -0.189 0.000 2.435 555 C HA 0.190 4.650 4.460 -0.001 0.000 0.279 555 C C 1.995 176.670 174.990 -0.524 0.000 1.321 555 C CA 0.499 59.302 59.018 -0.359 0.000 1.752 555 C CB -1.422 26.098 27.740 -0.367 0.000 1.959 555 C HN 0.583 nan 8.230 nan 0.000 0.500 570 M N 1.397 120.730 119.600 -0.446 0.000 2.294 570 M HA 0.477 4.957 4.480 -0.001 0.000 0.335 570 M C -0.385 175.527 176.300 -0.647 0.000 1.079 570 M CA -0.246 54.625 55.300 -0.714 0.000 0.982 570 M CB 1.949 33.742 32.600 -1.345 0.000 1.651 570 M HN 0.130 nan 8.290 nan 0.000 0.437 571 T N 2.147 116.523 114.554 -0.296 0.000 2.921 571 T HA 0.801 5.150 4.350 -0.001 0.000 0.297 571 T C -1.129 173.632 174.700 0.101 0.000 1.013 571 T CA -0.689 61.399 62.100 -0.020 0.000 0.990 571 T CB 1.955 70.824 68.868 0.001 0.000 1.023 571 T HN 0.783 nan 8.240 nan 0.000 0.447 572 A N 3.106 126.037 122.820 0.185 0.000 2.549 572 A HA 0.903 5.223 4.320 -0.001 0.000 0.297 572 A C -1.507 176.035 177.584 -0.070 0.000 1.061 572 A CA -0.727 51.341 52.037 0.052 0.000 0.690 572 A CB 1.178 20.201 19.000 0.038 0.000 1.287 572 A HN 0.805 nan 8.150 nan 0.000 0.402 573 I N 1.773 122.297 120.570 -0.078 0.000 2.498 573 I HA 0.459 4.628 4.170 -0.001 0.000 0.290 573 I C -0.956 175.077 176.117 -0.140 0.000 1.032 573 I CA -0.410 60.820 61.300 -0.116 0.000 1.073 573 I CB 2.044 39.997 38.000 -0.079 0.000 1.251 573 I HN 0.501 nan 8.210 nan 0.000 0.426 574 I N 6.178 126.639 120.570 -0.181 0.000 2.378 574 I HA 0.424 4.593 4.170 -0.001 0.000 0.291 574 I C -0.721 175.220 176.117 -0.293 0.000 0.992 574 I CA -0.891 60.286 61.300 -0.204 0.000 1.154 574 I CB 2.011 39.879 38.000 -0.221 0.000 1.315 574 I HN 0.162 nan 8.210 nan 0.000 0.448 575 V N 6.173 125.854 119.914 -0.390 0.000 2.378 575 V HA 0.297 4.416 4.120 -0.001 0.000 0.288 575 V C -0.190 175.542 176.094 -0.603 0.000 1.016 575 V CA -0.581 61.371 62.300 -0.580 0.000 0.840 575 V CB 1.521 32.789 31.823 -0.926 0.000 0.994 575 V HN 0.723 nan 8.190 nan 0.000 0.431 576 Q N 4.194 123.748 119.800 -0.410 0.000 2.314 576 Q HA 0.515 4.854 4.340 -0.001 0.000 0.259 576 Q C -1.327 174.522 176.000 -0.253 0.000 0.951 576 Q CA -0.534 55.107 55.803 -0.271 0.000 0.909 576 Q CB 0.951 29.626 28.738 -0.105 0.000 1.236 576 Q HN 0.644 nan 8.270 nan 0.000 0.444 577 F N 3.087 123.085 119.950 0.080 0.000 2.427 577 F HA 0.254 4.780 4.527 -0.001 0.000 0.352 577 F C 0.875 176.721 175.800 0.076 0.000 1.100 577 F CA -0.404 57.642 58.000 0.077 0.000 1.191 577 F CB 0.683 39.716 39.000 0.055 0.000 1.128 577 F HN 0.454 nan 8.300 nan 0.000 0.533 578 K N 0.000 120.557 120.400 0.262 0.000 2.780 578 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 578 K CA 0.000 56.384 56.287 0.162 0.000 0.838 578 K CB 0.000 32.569 32.500 0.115 0.000 1.064 578 K HN 0.000 nan 8.250 nan 0.000 0.543