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 3kns_1_C DATA FIRST_RESID 15 DATA SEQUENCE TISISQLNKN VWVHTELGSF NGEAVPSNGL VLNTSKGLVL VDSSWDDKLT DATA SEQUENCE KELIEMVEKK FQKRVTDVII THAHADRIGG IKTLKERGIK AHSTALTAEL DATA SEQUENCE AKKNGYEEPL GDLQTVTNLK FGNMKVETFY PGKGHTEDNI VVWLPQYNIL DATA SEQUENCE VGGDLVKSTS AKDLGNVADA YVNEWSTSIE NVLKRYRNIN AVVPGHGEVG DATA SEQUENCE DKGLLLHTLD LLK 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.753 174.700 0.089 0.000 1.109 15 T CA 0.000 62.136 62.100 0.060 0.000 1.349 15 T CB 0.000 68.893 68.868 0.042 0.000 0.612 16 I N 2.383 122.998 120.570 0.073 0.000 2.436 16 I HA 0.699 4.870 4.170 0.001 0.000 0.289 16 I C -0.712 175.453 176.117 0.080 0.000 1.010 16 I CA -0.820 60.533 61.300 0.088 0.000 1.098 16 I CB 2.117 40.158 38.000 0.069 0.000 1.266 16 I HN 0.112 nan 8.210 nan 0.000 0.434 17 S N 6.373 122.139 115.700 0.109 0.000 2.542 17 S HA 0.661 5.132 4.470 0.001 0.000 0.293 17 S C -0.740 173.950 174.600 0.150 0.000 1.089 17 S CA -0.581 57.686 58.200 0.111 0.000 0.961 17 S CB 2.577 65.843 63.200 0.110 0.000 1.062 17 S HN 0.502 nan 8.310 nan 0.000 0.483 18 I N 1.582 122.252 120.570 0.166 0.000 2.545 18 I HA 0.642 4.813 4.170 0.001 0.000 0.292 18 I C -0.886 175.465 176.117 0.391 0.000 1.040 18 I CA -0.125 61.338 61.300 0.272 0.000 1.068 18 I CB 1.910 40.019 38.000 0.181 0.000 1.251 18 I HN 0.612 nan 8.210 nan 0.000 0.424 19 S N 5.591 121.547 115.700 0.428 0.000 2.538 19 S HA 0.377 4.847 4.470 0.001 0.000 0.288 19 S C -1.055 173.590 174.600 0.076 0.000 1.108 19 S CA -0.512 57.838 58.200 0.250 0.000 0.971 19 S CB 1.730 64.987 63.200 0.095 0.000 1.041 19 S HN 0.716 nan 8.310 nan 0.000 0.483 20 Q N 3.838 123.377 119.800 -0.435 0.000 2.261 20 Q HA 0.462 4.802 4.340 0.001 0.000 0.252 20 Q C 0.190 175.845 176.000 -0.575 0.000 0.915 20 Q CA -0.387 54.749 55.803 -1.112 0.000 0.915 20 Q CB 0.875 28.638 28.738 -1.625 0.000 1.204 20 Q HN 0.825 nan 8.270 nan 0.000 0.421 21 L N 2.462 123.368 121.223 -0.529 0.000 2.269 21 L HA 0.213 4.553 4.340 0.001 0.000 0.200 21 L C 0.496 177.151 176.870 -0.358 0.000 1.069 21 L CA 0.207 54.844 54.840 -0.338 0.000 0.804 21 L CB -0.123 41.794 42.059 -0.237 0.000 0.987 21 L HN 0.707 nan 8.230 nan 0.000 0.468 22 N N -1.803 116.635 118.700 -0.435 0.000 3.439 22 N HA 0.080 4.820 4.740 0.001 0.000 0.313 22 N C 0.206 175.514 175.510 -0.338 0.000 1.598 22 N CA -0.760 52.070 53.050 -0.366 0.000 0.830 22 N CB 0.846 39.113 38.487 -0.367 0.000 1.849 22 N HN -0.225 nan 8.380 nan 0.000 0.598 23 K N -0.722 119.561 120.400 -0.195 0.000 2.044 23 K HA -0.026 4.294 4.320 0.001 0.000 0.210 23 K C 0.135 176.799 176.600 0.106 0.000 1.049 23 K CA 1.816 58.092 56.287 -0.019 0.000 0.927 23 K CB -0.226 32.277 32.500 0.005 0.000 0.713 23 K HN 0.500 nan 8.250 nan 0.000 0.443 24 N N -0.110 118.567 118.700 -0.038 0.000 2.203 24 N HA 0.078 4.818 4.740 0.001 0.000 0.207 24 N C -1.129 174.390 175.510 0.015 0.000 1.130 24 N CA 0.127 53.185 53.050 0.013 0.000 0.861 24 N CB 1.376 39.846 38.487 -0.027 0.000 1.005 24 N HN -0.082 nan 8.380 nan 0.000 0.507 25 V N 1.241 121.126 119.914 -0.049 0.000 2.443 25 V HA 0.436 4.557 4.120 0.001 0.000 0.293 25 V C -1.103 174.983 176.094 -0.014 0.000 1.021 25 V CA -0.791 61.487 62.300 -0.036 0.000 0.848 25 V CB 1.323 33.025 31.823 -0.201 0.000 0.998 25 V HN 0.049 nan 8.190 nan 0.000 0.424 26 W N 2.618 123.884 121.300 -0.057 0.000 2.882 26 W HA 0.759 5.419 4.660 0.000 0.000 0.345 26 W C -0.591 175.935 176.519 0.011 0.000 1.125 26 W CA -0.897 56.457 57.345 0.016 0.000 1.167 26 W CB 1.746 31.281 29.460 0.126 0.000 1.431 26 W HN 0.272 nan 8.180 nan 0.000 0.543 27 V N 2.163 122.225 119.914 0.247 0.000 2.439 27 V HA 0.265 4.386 4.120 0.001 0.000 0.282 27 V C -0.255 175.959 176.094 0.200 0.000 1.039 27 V CA -0.801 61.572 62.300 0.121 0.000 0.913 27 V CB 0.546 32.394 31.823 0.040 0.000 0.983 27 V HN 0.574 nan 8.190 nan 0.000 0.460 28 H N 1.170 120.304 119.070 0.106 0.000 2.458 28 H HA 0.798 5.355 4.556 0.001 0.000 0.330 28 H C -0.626 174.740 175.328 0.064 0.000 1.111 28 H CA -0.616 55.486 56.048 0.089 0.000 1.245 28 H CB 1.471 31.268 29.762 0.058 0.000 1.456 28 H HN 0.498 nan 8.280 nan 0.000 0.488 29 T N 3.782 118.457 114.554 0.202 0.000 2.928 29 T HA 0.362 4.712 4.350 0.001 0.000 0.296 29 T C -0.877 173.952 174.700 0.215 0.000 1.000 29 T CA -0.882 61.312 62.100 0.157 0.000 0.989 29 T CB 1.302 70.242 68.868 0.120 0.000 1.005 29 T HN 0.700 nan 8.240 nan 0.000 0.442 30 E N 1.868 122.228 120.200 0.266 0.000 2.238 30 E HA 0.540 4.891 4.350 0.001 0.000 0.267 30 E C -0.776 176.068 176.600 0.406 0.000 0.887 30 E CA -0.714 55.871 56.400 0.308 0.000 0.769 30 E CB 1.667 31.574 29.700 0.344 0.000 1.187 30 E HN 0.452 nan 8.360 nan 0.000 0.416 31 L N 2.441 123.826 121.223 0.270 0.000 2.261 31 L HA 0.494 4.835 4.340 0.001 0.000 0.289 31 L C 0.850 177.762 176.870 0.070 0.000 1.059 31 L CA -0.721 54.239 54.840 0.200 0.000 0.816 31 L CB 0.736 42.854 42.059 0.099 0.000 1.191 31 L HN 0.601 nan 8.230 nan 0.000 0.431 32 G N 1.572 110.280 108.800 -0.155 0.000 2.572 32 G HA2 0.260 4.220 3.960 0.001 0.000 0.261 32 G HA3 0.260 4.220 3.960 0.001 0.000 0.261 32 G C -0.387 174.181 174.900 -0.553 0.000 1.197 32 G CA -0.267 44.389 45.100 -0.739 0.000 0.870 32 G HN 0.481 nan 8.290 nan 0.000 0.548 33 S N -0.164 115.036 115.700 -0.834 0.000 2.566 33 S HA 0.666 5.137 4.470 0.001 0.000 0.324 33 S C -1.263 172.797 174.600 -0.900 0.000 1.081 33 S CA -0.726 57.128 58.200 -0.577 0.000 1.105 33 S CB -0.111 62.869 63.200 -0.366 0.000 0.981 33 S HN 0.329 nan 8.310 nan 0.000 0.464 34 F N 2.697 122.528 119.950 -0.198 0.000 2.539 34 F HA 0.451 4.978 4.527 -0.000 0.000 0.328 34 F C 1.070 176.809 175.800 -0.101 0.000 1.148 34 F CA -0.206 57.697 58.000 -0.161 0.000 0.940 34 F CB 1.146 40.019 39.000 -0.211 0.000 1.194 34 F HN 0.757 nan 8.300 nan 0.000 0.438 35 N N 1.263 120.003 118.700 0.067 0.000 2.710 35 N HA -0.020 4.720 4.740 0.001 0.000 0.249 35 N C 1.222 176.737 175.510 0.009 0.000 1.059 35 N CA 1.302 54.373 53.050 0.035 0.000 0.720 35 N CB -1.991 36.526 38.487 0.052 0.000 0.983 35 N HN 2.066 nan 8.380 nan 0.000 0.544 36 G N -4.395 104.392 108.800 -0.021 0.000 2.160 36 G HA2 0.392 4.352 3.960 0.001 0.000 0.251 36 G HA3 0.392 4.352 3.960 0.001 0.000 0.251 36 G C 0.036 174.928 174.900 -0.015 0.000 1.008 36 G CA 1.674 46.759 45.100 -0.026 0.000 0.724 36 G HN 2.453 nan 8.290 nan 0.000 0.514 37 E N -0.918 119.280 120.200 -0.004 0.000 2.222 37 E HA 0.945 5.295 4.350 0.001 0.000 0.267 37 E C 0.046 176.648 176.600 0.003 0.000 0.884 37 E CA -0.011 56.395 56.400 0.011 0.000 0.764 37 E CB 1.530 31.248 29.700 0.031 0.000 1.169 37 E HN 1.962 nan 8.360 nan 0.000 0.413 38 A N 0.992 123.816 122.820 0.007 0.000 2.409 38 A HA 0.593 4.914 4.320 0.001 0.000 0.262 38 A C -0.203 177.416 177.584 0.057 0.000 1.113 38 A CA -0.240 51.804 52.037 0.011 0.000 0.790 38 A CB 0.328 19.343 19.000 0.025 0.000 1.046 38 A HN 1.002 nan 8.150 nan 0.000 0.496 39 V N 5.952 125.911 119.914 0.075 0.000 2.447 39 V HA 0.370 4.490 4.120 0.001 0.000 0.292 39 V C -2.373 173.944 176.094 0.372 0.000 1.021 39 V CA -1.314 61.080 62.300 0.157 0.000 0.850 39 V CB 1.714 33.575 31.823 0.064 0.000 1.005 39 V HN 0.866 nan 8.190 nan 0.000 0.426 40 P HA 0.348 nan 4.420 nan 0.000 0.282 40 P C -0.612 177.076 177.300 0.647 0.000 1.249 40 P CA -0.183 63.191 63.100 0.456 0.000 0.806 40 P CB 1.875 33.743 31.700 0.279 0.000 0.984 41 S N 2.190 118.175 115.700 0.474 0.000 2.536 41 S HA 0.477 4.947 4.470 0.001 0.000 0.287 41 S C -0.819 173.734 174.600 -0.079 0.000 1.101 41 S CA -0.735 57.498 58.200 0.055 0.000 0.950 41 S CB 0.466 63.478 63.200 -0.313 0.000 1.056 41 S HN 0.297 nan 8.310 nan 0.000 0.481 42 N N 1.645 120.196 118.700 -0.248 0.000 2.417 42 N HA 0.719 5.460 4.740 0.001 0.000 0.300 42 N C 0.040 175.279 175.510 -0.452 0.000 1.102 42 N CA -0.442 52.440 53.050 -0.280 0.000 0.886 42 N CB 1.778 40.148 38.487 -0.194 0.000 1.203 42 N HN 0.787 nan 8.380 nan 0.000 0.496 43 G N -0.195 108.112 108.800 -0.822 0.000 2.870 43 G HA2 0.653 4.614 3.960 0.001 0.000 0.299 43 G HA3 0.653 4.614 3.960 0.001 0.000 0.299 43 G C -1.432 173.122 174.900 -0.577 0.000 1.324 43 G CA -0.444 44.173 45.100 -0.805 0.000 0.808 43 G HN 0.329 nan 8.290 nan 0.000 0.535 44 L N -0.332 120.789 121.223 -0.170 0.000 2.323 44 L HA 0.721 5.061 4.340 0.001 0.000 0.265 44 L C -0.801 176.188 176.870 0.199 0.000 1.012 44 L CA -1.101 53.757 54.840 0.030 0.000 0.820 44 L CB 2.378 44.440 42.059 0.005 0.000 1.334 44 L HN 0.251 nan 8.230 nan 0.000 0.427 45 V N 3.402 123.415 119.914 0.165 0.000 2.483 45 V HA 0.437 4.557 4.120 0.001 0.000 0.297 45 V C -0.359 175.722 176.094 -0.022 0.000 1.027 45 V CA -0.491 61.847 62.300 0.064 0.000 0.855 45 V CB 1.896 33.760 31.823 0.069 0.000 0.995 45 V HN 0.469 nan 8.190 nan 0.000 0.424 46 L N 4.067 125.222 121.223 -0.114 0.000 2.305 46 L HA 0.556 4.896 4.340 0.001 0.000 0.284 46 L C -0.138 176.595 176.870 -0.228 0.000 1.013 46 L CA -0.452 54.315 54.840 -0.122 0.000 0.819 46 L CB 1.591 43.596 42.059 -0.090 0.000 1.227 46 L HN 0.553 nan 8.230 nan 0.000 0.417 47 N N 2.482 121.024 118.700 -0.264 0.000 2.462 47 N HA 0.264 5.004 4.740 0.001 0.000 0.242 47 N C -0.498 174.933 175.510 -0.132 0.000 1.010 47 N CA -0.183 52.665 53.050 -0.337 0.000 0.939 47 N CB 1.008 39.178 38.487 -0.527 0.000 1.127 47 N HN 0.708 nan 8.380 nan 0.000 0.509 48 T N -0.447 114.054 114.554 -0.088 0.000 2.942 48 T HA 0.319 4.669 4.350 0.001 0.000 0.289 48 T C 1.251 175.955 174.700 0.008 0.000 1.044 48 T CA -0.394 61.704 62.100 -0.004 0.000 1.023 48 T CB 0.800 69.699 68.868 0.052 0.000 1.123 48 T HN 0.298 nan 8.240 nan 0.000 0.512 49 S N 0.246 115.966 115.700 0.034 0.000 2.500 49 S HA 0.000 4.471 4.470 0.001 0.000 0.239 49 S C 1.105 175.726 174.600 0.035 0.000 0.989 49 S CA 0.265 58.484 58.200 0.032 0.000 0.951 49 S CB -0.381 62.840 63.200 0.035 0.000 0.759 49 S HN 0.666 nan 8.310 nan 0.000 0.523 50 K N 1.128 121.557 120.400 0.048 0.000 2.438 50 K HA 0.450 4.771 4.320 0.001 0.000 0.205 50 K C 0.789 177.414 176.600 0.042 0.000 1.033 50 K CA 0.481 56.801 56.287 0.056 0.000 1.089 50 K CB 0.703 33.257 32.500 0.089 0.000 0.857 50 K HN 0.500 nan 8.250 nan 0.000 0.522 51 G N 0.673 109.479 108.800 0.009 0.000 2.353 51 G HA2 -0.036 3.924 3.960 0.001 0.000 0.424 51 G HA3 -0.036 3.924 3.960 0.001 0.000 0.424 51 G C -1.570 173.279 174.900 -0.086 0.000 1.320 51 G CA -1.127 43.957 45.100 -0.026 0.000 0.995 51 G HN 0.005 nan 8.290 nan 0.000 0.580 52 L N -0.143 121.010 121.223 -0.116 0.000 2.312 52 L HA 0.675 5.016 4.340 0.001 0.000 0.281 52 L C 0.158 176.905 176.870 -0.205 0.000 1.070 52 L CA -1.054 53.676 54.840 -0.183 0.000 0.805 52 L CB 1.514 43.470 42.059 -0.172 0.000 1.174 52 L HN 0.392 nan 8.230 nan 0.000 0.434 53 V N 4.522 124.279 119.914 -0.262 0.000 2.487 53 V HA 0.438 4.558 4.120 0.001 0.000 0.298 53 V C 0.018 175.988 176.094 -0.206 0.000 1.028 53 V CA -0.488 61.606 62.300 -0.344 0.000 0.860 53 V CB 2.021 33.438 31.823 -0.676 0.000 0.991 53 V HN 0.515 nan 8.190 nan 0.000 0.427 54 L N 4.560 125.700 121.223 -0.139 0.000 2.322 54 L HA 0.627 4.967 4.340 0.001 0.000 0.279 54 L C -0.456 176.412 176.870 -0.002 0.000 1.036 54 L CA -0.941 53.880 54.840 -0.033 0.000 0.807 54 L CB 1.939 43.975 42.059 -0.037 0.000 1.226 54 L HN 0.322 nan 8.230 nan 0.000 0.433 55 V N 2.196 122.143 119.914 0.056 0.000 2.364 55 V HA 0.282 4.402 4.120 0.001 0.000 0.272 55 V C -0.530 175.619 176.094 0.091 0.000 1.036 55 V CA -0.383 61.943 62.300 0.044 0.000 0.880 55 V CB 0.692 32.523 31.823 0.015 0.000 0.991 55 V HN 0.819 nan 8.190 nan 0.000 0.460 56 D N 2.469 122.902 120.400 0.054 0.000 10.788 56 D HA -0.145 4.495 4.640 0.001 0.000 0.346 56 D C 0.462 176.819 176.300 0.095 0.000 3.133 56 D CA 1.013 55.032 54.000 0.031 0.000 2.671 56 D CB -0.009 40.761 40.800 -0.050 0.000 1.209 56 D HN 0.778 nan 8.370 nan 0.000 0.941 57 S N 0.105 115.799 115.700 -0.011 0.000 2.713 57 S HA 0.712 5.182 4.470 0.001 0.000 0.213 57 S C 0.506 175.097 174.600 -0.014 0.000 1.176 57 S CA 0.658 58.833 58.200 -0.042 0.000 1.256 57 S CB 1.701 64.861 63.200 -0.067 0.000 0.951 57 S HN 0.694 nan 8.310 nan 0.000 0.506 58 S N -2.109 113.566 115.700 -0.043 0.000 2.776 58 S HA 0.433 4.904 4.470 0.001 0.000 0.292 58 S C -0.322 174.286 174.600 0.014 0.000 1.187 58 S CA -0.659 57.519 58.200 -0.037 0.000 0.834 58 S CB -0.075 63.173 63.200 0.080 0.000 1.199 58 S HN 0.668 nan 8.310 nan 0.000 0.514 59 W N 1.920 123.292 121.300 0.120 0.000 2.350 59 W HA 0.006 4.667 4.660 0.002 0.000 0.289 59 W C 0.755 177.361 176.519 0.146 0.000 1.215 59 W CA 1.301 58.749 57.345 0.172 0.000 1.236 59 W CB -0.072 29.536 29.460 0.247 0.000 1.130 59 W HN 0.768 nan 8.180 nan 0.000 0.541 60 D N -3.941 116.651 120.400 0.319 0.000 2.768 60 D HA 0.019 4.660 4.640 0.001 0.000 0.327 60 D C 0.349 176.729 176.300 0.135 0.000 1.302 60 D CA -0.559 53.571 54.000 0.217 0.000 0.897 60 D CB 0.158 41.073 40.800 0.192 0.000 1.420 60 D HN -0.309 nan 8.370 nan 0.000 0.494 61 D N -0.363 120.100 120.400 0.105 0.000 2.117 61 D HA -0.127 4.513 4.640 0.001 0.000 0.198 61 D C 1.575 177.905 176.300 0.050 0.000 0.982 61 D CA 1.060 55.100 54.000 0.067 0.000 0.828 61 D CB 0.173 41.009 40.800 0.059 0.000 0.967 61 D HN 0.452 nan 8.370 nan 0.000 0.464 62 K N 0.862 121.292 120.400 0.051 0.000 2.020 62 K HA -0.140 4.180 4.320 0.001 0.000 0.212 62 K C 2.336 178.960 176.600 0.040 0.000 1.050 62 K CA 0.927 57.234 56.287 0.035 0.000 0.929 62 K CB -0.176 32.338 32.500 0.023 0.000 0.714 62 K HN 0.068 nan 8.250 nan 0.000 0.443 63 L N 0.303 121.568 121.223 0.070 0.000 2.141 63 L HA -0.142 4.199 4.340 0.001 0.000 0.209 63 L C 2.406 179.310 176.870 0.056 0.000 1.094 63 L CA 1.315 56.207 54.840 0.088 0.000 0.763 63 L CB -0.403 41.762 42.059 0.177 0.000 0.908 63 L HN 0.293 nan 8.230 nan 0.000 0.437 64 T N -0.530 114.051 114.554 0.045 0.000 2.746 64 T HA -0.179 4.171 4.350 0.001 0.000 0.267 64 T C 1.907 176.595 174.700 -0.019 0.000 1.039 64 T CA 1.185 63.283 62.100 -0.002 0.000 1.142 64 T CB -0.040 68.827 68.868 -0.001 0.000 0.866 64 T HN 0.270 nan 8.240 nan 0.000 0.444 65 K N 0.929 121.327 120.400 -0.003 0.000 2.057 65 K HA -0.092 4.228 4.320 0.001 0.000 0.207 65 K C 2.423 179.014 176.600 -0.016 0.000 1.049 65 K CA 1.273 57.554 56.287 -0.011 0.000 0.931 65 K CB -0.092 32.408 32.500 -0.001 0.000 0.714 65 K HN 0.458 nan 8.250 nan 0.000 0.440 66 E N 0.737 120.934 120.200 -0.006 0.000 2.077 66 E HA -0.204 4.146 4.350 0.001 0.000 0.193 66 E C 1.999 178.587 176.600 -0.021 0.000 0.989 66 E CA 0.854 57.250 56.400 -0.007 0.000 0.800 66 E CB -0.084 29.621 29.700 0.009 0.000 0.746 66 E HN 0.114 nan 8.360 nan 0.000 0.452 67 L N 1.254 122.457 121.223 -0.032 0.000 1.994 67 L HA -0.167 4.174 4.340 0.001 0.000 0.208 67 L C 2.073 178.889 176.870 -0.088 0.000 1.071 67 L CA 1.627 56.422 54.840 -0.075 0.000 0.745 67 L CB -0.403 41.569 42.059 -0.144 0.000 0.892 67 L HN 0.086 nan 8.230 nan 0.000 0.431 68 I N -0.283 120.237 120.570 -0.083 0.000 2.163 68 I HA -0.312 3.859 4.170 0.001 0.000 0.243 68 I C 2.589 178.676 176.117 -0.050 0.000 1.085 68 I CA 1.787 63.045 61.300 -0.070 0.000 1.347 68 I CB -0.468 37.496 38.000 -0.059 0.000 1.044 68 I HN 0.481 nan 8.210 nan 0.000 0.408 69 E N 1.050 121.225 120.200 -0.042 0.000 2.085 69 E HA -0.308 4.042 4.350 0.001 0.000 0.194 69 E C 2.328 178.898 176.600 -0.049 0.000 0.994 69 E CA 1.637 58.014 56.400 -0.038 0.000 0.801 69 E CB -0.103 29.579 29.700 -0.030 0.000 0.743 69 E HN 0.416 nan 8.360 nan 0.000 0.453 70 M N 0.599 120.167 119.600 -0.054 0.000 2.086 70 M HA -0.162 4.318 4.480 0.001 0.000 0.261 70 M C 2.327 178.568 176.300 -0.099 0.000 1.067 70 M CA 2.020 57.276 55.300 -0.074 0.000 1.116 70 M CB -0.053 32.511 32.600 -0.060 0.000 1.348 70 M HN 0.230 nan 8.290 nan 0.000 0.407 71 V N -1.976 117.903 119.914 -0.059 0.000 2.453 71 V HA -0.152 3.969 4.120 0.001 0.000 0.247 71 V C 1.718 177.848 176.094 0.059 0.000 1.048 71 V CA 1.879 64.188 62.300 0.015 0.000 1.049 71 V CB -1.289 30.580 31.823 0.077 0.000 0.672 71 V HN 0.525 nan 8.190 nan 0.000 0.457 72 E N 0.816 121.020 120.200 0.007 0.000 2.110 72 E HA -0.233 4.117 4.350 0.001 0.000 0.193 72 E C 2.234 178.821 176.600 -0.020 0.000 0.988 72 E CA 1.585 57.992 56.400 0.011 0.000 0.804 72 E CB -0.186 29.508 29.700 -0.011 0.000 0.745 72 E HN 0.712 nan 8.360 nan 0.000 0.458 73 K N 1.645 122.006 120.400 -0.064 0.000 2.057 73 K HA -0.192 4.128 4.320 0.001 0.000 0.206 73 K C 2.180 178.681 176.600 -0.165 0.000 1.050 73 K CA 1.304 57.536 56.287 -0.092 0.000 0.935 73 K CB 0.034 32.481 32.500 -0.089 0.000 0.715 73 K HN -0.120 nan 8.250 nan 0.000 0.439 74 K N -0.431 119.798 120.400 -0.286 0.000 2.026 74 K HA -0.136 4.185 4.320 0.001 0.000 0.208 74 K C 1.422 177.643 176.600 -0.633 0.000 1.048 74 K CA 1.665 57.613 56.287 -0.564 0.000 0.929 74 K CB -0.055 31.888 32.500 -0.928 0.000 0.713 74 K HN 0.108 nan 8.250 nan 0.000 0.439 75 F N 0.812 120.656 119.950 -0.177 0.000 2.749 75 F HA 0.214 4.741 4.527 0.001 0.000 0.300 75 F C 0.099 175.847 175.800 -0.087 0.000 1.103 75 F CA -0.022 57.891 58.000 -0.145 0.000 1.342 75 F CB 0.193 39.091 39.000 -0.170 0.000 1.098 75 F HN 0.042 nan 8.300 nan 0.000 0.586 76 Q N 0.920 120.746 119.800 0.044 0.000 2.451 76 Q HA -0.235 4.105 4.340 0.001 0.000 0.305 76 Q C -0.591 175.437 176.000 0.045 0.000 1.345 76 Q CA 0.794 56.612 55.803 0.025 0.000 0.854 76 Q CB -1.454 27.289 28.738 0.008 0.000 1.162 76 Q HN 0.452 nan 8.270 nan 0.000 0.440 77 K N 0.062 120.497 120.400 0.057 0.000 2.532 77 K HA 0.494 4.814 4.320 0.001 0.000 0.265 77 K C -0.596 176.012 176.600 0.013 0.000 0.948 77 K CA -1.080 55.226 56.287 0.032 0.000 0.842 77 K CB 1.722 34.238 32.500 0.026 0.000 1.392 77 K HN -0.015 nan 8.250 nan 0.000 0.436 78 R N 0.988 121.486 120.500 -0.003 0.000 2.410 78 R HA 0.255 4.595 4.340 0.001 0.000 0.288 78 R C -0.276 176.005 176.300 -0.031 0.000 1.051 78 R CA -0.681 55.412 56.100 -0.012 0.000 1.021 78 R CB 0.925 31.221 30.300 -0.007 0.000 1.032 78 R HN 0.272 nan 8.270 nan 0.000 0.481 79 V N 3.026 122.916 119.914 -0.039 0.000 2.479 79 V HA -0.023 4.097 4.120 0.001 0.000 0.281 79 V C 1.638 177.703 176.094 -0.048 0.000 1.031 79 V CA 0.595 62.859 62.300 -0.061 0.000 1.038 79 V CB 0.912 32.695 31.823 -0.066 0.000 0.981 79 V HN 0.977 nan 8.190 nan 0.000 0.478 80 T N 0.221 114.740 114.554 -0.057 0.000 3.000 80 T HA 0.249 4.599 4.350 0.001 0.000 0.248 80 T C 0.149 174.845 174.700 -0.007 0.000 1.034 80 T CA 0.014 62.103 62.100 -0.019 0.000 1.060 80 T CB 0.303 69.178 68.868 0.012 0.000 0.983 80 T HN 0.608 nan 8.240 nan 0.000 0.482 81 D N -0.317 120.048 120.400 -0.058 0.000 2.736 81 D HA 0.650 5.291 4.640 0.001 0.000 0.223 81 D C -1.689 174.584 176.300 -0.045 0.000 1.231 81 D CA -0.520 53.482 54.000 0.003 0.000 0.818 81 D CB 2.817 43.620 40.800 0.005 0.000 1.587 81 D HN 0.087 nan 8.370 nan 0.000 0.463 82 V N 1.640 121.584 119.914 0.050 0.000 2.789 82 V HA 0.503 4.623 4.120 0.001 0.000 0.311 82 V C -0.564 175.608 176.094 0.131 0.000 1.073 82 V CA -0.724 61.594 62.300 0.030 0.000 0.921 82 V CB 1.919 33.734 31.823 -0.013 0.000 1.009 82 V HN 0.485 nan 8.190 nan 0.000 0.426 83 I N 4.996 125.621 120.570 0.091 0.000 2.339 83 I HA 0.411 4.581 4.170 0.001 0.000 0.290 83 I C -0.657 175.493 176.117 0.055 0.000 0.994 83 I CA -0.476 60.895 61.300 0.117 0.000 1.191 83 I CB 1.410 39.466 38.000 0.093 0.000 1.343 83 I HN 0.328 nan 8.210 nan 0.000 0.458 84 I N 5.904 126.499 120.570 0.042 0.000 2.315 84 I HA 0.117 4.288 4.170 0.001 0.000 0.291 84 I C 1.440 177.554 176.117 -0.004 0.000 1.006 84 I CA -0.055 61.234 61.300 -0.018 0.000 1.265 84 I CB 1.225 39.195 38.000 -0.049 0.000 1.387 84 I HN 0.658 nan 8.210 nan 0.000 0.475 85 T N 2.364 116.907 114.554 -0.017 0.000 3.057 85 T HA 0.092 4.443 4.350 0.001 0.000 0.254 85 T C 0.543 175.319 174.700 0.126 0.000 1.094 85 T CA 0.555 62.685 62.100 0.050 0.000 1.088 85 T CB 0.007 68.912 68.868 0.063 0.000 0.934 85 T HN 0.750 nan 8.240 nan 0.000 0.497 86 H N -1.649 117.379 119.070 -0.069 0.000 2.917 86 H HA 0.582 5.138 4.556 0.000 0.000 0.299 86 H C -1.158 174.096 175.328 -0.124 0.000 1.418 86 H CA -0.562 55.425 56.048 -0.102 0.000 1.138 86 H CB 1.166 30.854 29.762 -0.125 0.000 1.830 86 H HN 0.038 nan 8.280 nan 0.000 0.514 87 A N 1.528 124.282 122.820 -0.110 0.000 2.929 87 A HA 0.237 4.558 4.320 0.001 0.000 0.279 87 A C -0.408 177.166 177.584 -0.016 0.000 1.418 87 A CA -0.215 51.757 52.037 -0.110 0.000 1.035 87 A CB -1.336 17.677 19.000 0.022 0.000 1.047 87 A HN 0.621 nan 8.150 nan 0.000 0.609 88 H N -2.073 116.848 119.070 -0.249 0.000 2.710 88 H HA 0.509 5.066 4.556 0.001 0.000 0.361 88 H C 1.454 176.639 175.328 -0.238 0.000 1.175 88 H CA -0.652 55.343 56.048 -0.089 0.000 1.206 88 H CB 1.889 31.708 29.762 0.096 0.000 1.750 88 H HN 0.272 nan 8.280 nan 0.000 0.553 89 A N 0.908 123.816 122.820 0.146 0.000 1.908 89 A HA -0.247 4.074 4.320 0.001 0.000 0.218 89 A C 1.721 179.286 177.584 -0.033 0.000 1.181 89 A CA 2.126 54.243 52.037 0.134 0.000 0.627 89 A CB -0.651 18.608 19.000 0.431 0.000 0.818 89 A HN 0.896 nan 8.150 nan 0.000 0.445 90 D N -0.798 119.476 120.400 -0.210 0.000 2.265 90 D HA -0.170 4.471 4.640 0.001 0.000 0.208 90 D C 1.718 177.721 176.300 -0.495 0.000 0.977 90 D CA 1.098 54.658 54.000 -0.734 0.000 0.871 90 D CB -0.289 39.788 40.800 -1.206 0.000 0.925 90 D HN 0.396 nan 8.370 nan 0.000 0.485 91 R N -0.227 120.043 120.500 -0.383 0.000 2.121 91 R HA 0.335 4.676 4.340 0.001 0.000 0.206 91 R C 2.153 178.293 176.300 -0.267 0.000 1.094 91 R CA 0.069 55.971 56.100 -0.329 0.000 1.055 91 R CB -0.316 29.722 30.300 -0.435 0.000 0.964 91 R HN 0.267 nan 8.270 nan 0.000 0.473 92 I N 0.864 121.226 120.570 -0.347 0.000 4.018 92 I HA 0.129 4.299 4.170 0.001 0.000 0.337 92 I C 1.420 177.306 176.117 -0.384 0.000 1.327 92 I CA 0.084 61.154 61.300 -0.383 0.000 1.100 92 I CB 0.239 37.926 38.000 -0.521 0.000 1.025 92 I HN 0.159 nan 8.210 nan 0.000 0.396 93 G N 0.537 109.187 108.800 -0.249 0.000 2.485 93 G HA2 -0.243 3.717 3.960 0.001 0.000 0.221 93 G HA3 -0.243 3.717 3.960 0.001 0.000 0.221 93 G C 1.399 176.331 174.900 0.053 0.000 1.115 93 G CA 0.776 45.864 45.100 -0.020 0.000 0.751 93 G HN 0.516 nan 8.290 nan 0.000 0.567 94 G N -0.062 108.735 108.800 -0.004 0.000 3.284 94 G HA2 0.214 4.175 3.960 0.001 0.000 0.236 94 G HA3 0.214 4.175 3.960 0.001 0.000 0.236 94 G C 1.326 176.228 174.900 0.003 0.000 1.158 94 G CA -0.005 45.104 45.100 0.015 0.000 0.774 94 G HN 0.411 nan 8.290 nan 0.000 0.545 95 I N -0.053 120.513 120.570 -0.007 0.000 2.361 95 I HA -0.104 4.067 4.170 0.001 0.000 0.251 95 I C 2.599 178.728 176.117 0.021 0.000 1.133 95 I CA 1.375 62.671 61.300 -0.007 0.000 1.413 95 I CB 0.080 38.070 38.000 -0.016 0.000 1.073 95 I HN 0.187 nan 8.210 nan 0.000 0.424 96 K N -0.037 120.394 120.400 0.051 0.000 2.032 96 K HA -0.211 4.110 4.320 0.001 0.000 0.209 96 K C 1.930 178.544 176.600 0.022 0.000 1.048 96 K CA 2.221 58.534 56.287 0.043 0.000 0.927 96 K CB -0.230 32.304 32.500 0.058 0.000 0.712 96 K HN 0.303 nan 8.250 nan 0.000 0.441 97 T N 2.151 116.716 114.554 0.019 0.000 2.720 97 T HA -0.138 4.212 4.350 0.001 0.000 0.268 97 T C 1.798 176.494 174.700 -0.006 0.000 1.037 97 T CA 1.547 63.650 62.100 0.006 0.000 1.144 97 T CB -0.177 68.694 68.868 0.004 0.000 0.864 97 T HN 0.174 nan 8.240 nan 0.000 0.444 98 L N 0.483 121.698 121.223 -0.013 0.000 1.989 98 L HA -0.136 4.204 4.340 0.001 0.000 0.211 98 L C 2.697 179.555 176.870 -0.021 0.000 1.071 98 L CA 1.571 56.396 54.840 -0.025 0.000 0.749 98 L CB -0.592 41.446 42.059 -0.036 0.000 0.890 98 L HN 0.222 nan 8.230 nan 0.000 0.431 99 K N 0.392 120.784 120.400 -0.014 0.000 2.097 99 K HA -0.196 4.125 4.320 0.001 0.000 0.206 99 K C 1.816 178.412 176.600 -0.008 0.000 1.049 99 K CA 1.671 57.950 56.287 -0.013 0.000 0.933 99 K CB -0.140 32.358 32.500 -0.005 0.000 0.717 99 K HN 0.516 nan 8.250 nan 0.000 0.442 100 E N 0.661 120.859 120.200 -0.003 0.000 2.502 100 E HA -0.085 4.265 4.350 0.001 0.000 0.194 100 E C 1.241 177.838 176.600 -0.004 0.000 1.062 100 E CA 0.351 56.750 56.400 -0.001 0.000 0.867 100 E CB 0.189 29.891 29.700 0.003 0.000 0.888 100 E HN 0.164 nan 8.360 nan 0.000 0.510 101 R N -0.195 120.299 120.500 -0.009 0.000 2.437 101 R HA 0.171 4.511 4.340 0.001 0.000 0.257 101 R C 0.760 177.054 176.300 -0.011 0.000 0.927 101 R CA 0.348 56.442 56.100 -0.010 0.000 1.078 101 R CB 1.013 31.305 30.300 -0.014 0.000 1.161 101 R HN 0.281 nan 8.270 nan 0.000 0.529 102 G N 2.146 110.939 108.800 -0.012 0.000 2.225 102 G HA2 -0.278 3.682 3.960 0.001 0.000 0.267 102 G HA3 -0.278 3.682 3.960 0.001 0.000 0.267 102 G C 0.071 174.962 174.900 -0.015 0.000 1.024 102 G CA 0.076 45.169 45.100 -0.012 0.000 0.784 102 G HN 0.256 nan 8.290 nan 0.000 0.507 103 I N 0.500 121.056 120.570 -0.024 0.000 2.325 103 I HA 0.223 4.393 4.170 0.001 0.000 0.291 103 I C 0.804 176.890 176.117 -0.052 0.000 1.019 103 I CA -0.500 60.782 61.300 -0.030 0.000 1.302 103 I CB 0.936 38.916 38.000 -0.035 0.000 1.401 103 I HN 0.009 nan 8.210 nan 0.000 0.485 104 K N 5.558 125.921 120.400 -0.062 0.000 2.368 104 K HA 0.457 4.777 4.320 0.001 0.000 0.282 104 K C -0.104 176.347 176.600 -0.249 0.000 1.035 104 K CA -0.271 55.913 56.287 -0.172 0.000 0.973 104 K CB 0.836 33.228 32.500 -0.180 0.000 0.957 104 K HN 0.684 nan 8.250 nan 0.000 0.474 105 A N 4.736 127.390 122.820 -0.276 0.000 2.394 105 A HA 0.223 4.543 4.320 0.001 0.000 0.333 105 A C -0.820 176.630 177.584 -0.224 0.000 1.397 105 A CA -0.819 51.111 52.037 -0.178 0.000 0.884 105 A CB 0.123 19.065 19.000 -0.095 0.000 1.147 105 A HN 0.671 nan 8.150 nan 0.000 0.505 106 H N 1.506 120.590 119.070 0.024 0.000 2.562 106 H HA 0.600 5.156 4.556 0.001 0.000 0.352 106 H C 0.407 175.748 175.328 0.022 0.000 1.125 106 H CA 0.843 56.914 56.048 0.040 0.000 1.379 106 H CB 1.582 31.392 29.762 0.080 0.000 1.464 106 H HN 0.820 nan 8.280 nan 0.000 0.563 107 S N 0.589 116.365 115.700 0.128 0.000 2.611 107 S HA 0.223 4.694 4.470 0.001 0.000 0.268 107 S C -0.210 174.417 174.600 0.045 0.000 1.156 107 S CA -0.861 57.378 58.200 0.065 0.000 0.817 107 S CB 1.097 64.307 63.200 0.017 0.000 1.122 107 S HN 0.697 nan 8.310 nan 0.000 0.466 108 T N -0.664 113.894 114.554 0.006 0.000 2.813 108 T HA 0.599 4.949 4.350 0.001 0.000 0.297 108 T C 1.734 176.406 174.700 -0.048 0.000 1.036 108 T CA -0.145 61.932 62.100 -0.038 0.000 1.044 108 T CB 0.388 69.185 68.868 -0.119 0.000 0.993 108 T HN 1.543 nan 8.240 nan 0.000 0.535 109 A N 1.039 123.824 122.820 -0.058 0.000 1.940 109 A HA -0.024 4.296 4.320 0.001 0.000 0.219 109 A C 2.150 179.692 177.584 -0.070 0.000 1.176 109 A CA 1.617 53.622 52.037 -0.053 0.000 0.631 109 A CB -0.988 17.981 19.000 -0.051 0.000 0.814 109 A HN 0.821 nan 8.150 nan 0.000 0.446 110 L N -0.403 120.749 121.223 -0.119 0.000 2.056 110 L HA -0.085 4.255 4.340 0.001 0.000 0.207 110 L C 2.442 179.262 176.870 -0.083 0.000 1.078 110 L CA 2.746 57.511 54.840 -0.124 0.000 0.749 110 L CB -1.140 40.788 42.059 -0.218 0.000 0.901 110 L HN 0.351 nan 8.230 nan 0.000 0.433 111 T N -0.125 114.380 114.554 -0.082 0.000 2.759 111 T HA -0.160 4.191 4.350 0.001 0.000 0.269 111 T C 1.878 176.568 174.700 -0.017 0.000 1.042 111 T CA 1.282 63.357 62.100 -0.042 0.000 1.140 111 T CB -0.436 68.412 68.868 -0.033 0.000 0.864 111 T HN 0.530 nan 8.240 nan 0.000 0.455 112 A N 1.277 124.086 122.820 -0.019 0.000 1.898 112 A HA -0.101 4.220 4.320 0.001 0.000 0.216 112 A C 2.213 179.803 177.584 0.011 0.000 1.181 112 A CA 1.760 53.796 52.037 -0.001 0.000 0.620 112 A CB -0.537 18.459 19.000 -0.006 0.000 0.819 112 A HN 0.622 nan 8.150 nan 0.000 0.442 113 E N -0.017 120.181 120.200 -0.003 0.000 2.077 113 E HA -0.157 4.193 4.350 0.001 0.000 0.193 113 E C 1.846 178.461 176.600 0.025 0.000 0.989 113 E CA 1.149 57.552 56.400 0.005 0.000 0.800 113 E CB -0.190 29.503 29.700 -0.012 0.000 0.746 113 E HN 0.630 nan 8.360 nan 0.000 0.452 114 L N 0.233 121.472 121.223 0.026 0.000 2.179 114 L HA -0.007 4.333 4.340 0.001 0.000 0.208 114 L C 2.684 179.620 176.870 0.110 0.000 1.096 114 L CA 0.604 55.477 54.840 0.056 0.000 0.779 114 L CB -0.413 41.669 42.059 0.038 0.000 0.922 114 L HN 0.192 nan 8.230 nan 0.000 0.443 115 A N 0.674 123.559 122.820 0.109 0.000 1.883 115 A HA -0.281 4.039 4.320 0.001 0.000 0.217 115 A C 2.410 180.107 177.584 0.190 0.000 1.186 115 A CA 2.166 54.322 52.037 0.198 0.000 0.624 115 A CB -0.466 18.606 19.000 0.120 0.000 0.822 115 A HN 0.329 nan 8.150 nan 0.000 0.444 116 K N -0.170 120.291 120.400 0.102 0.000 2.057 116 K HA -0.197 4.123 4.320 0.001 0.000 0.207 116 K C 2.208 178.837 176.600 0.049 0.000 1.049 116 K CA 1.804 58.130 56.287 0.065 0.000 0.931 116 K CB -0.217 32.307 32.500 0.040 0.000 0.714 116 K HN 0.442 nan 8.250 nan 0.000 0.440 117 K N 0.376 120.809 120.400 0.055 0.000 2.063 117 K HA -0.140 4.181 4.320 0.001 0.000 0.208 117 K C 1.050 177.674 176.600 0.040 0.000 1.048 117 K CA 1.727 58.040 56.287 0.044 0.000 0.928 117 K CB -0.025 32.506 32.500 0.052 0.000 0.713 117 K HN 0.172 nan 8.250 nan 0.000 0.442 118 N N -0.257 118.492 118.700 0.080 0.000 2.449 118 N HA 0.041 4.781 4.740 0.001 0.000 0.191 118 N C 0.499 175.880 175.510 -0.214 0.000 1.161 118 N CA 0.969 54.049 53.050 0.050 0.000 0.863 118 N CB 0.795 39.449 38.487 0.279 0.000 0.980 118 N HN 0.475 nan 8.380 nan 0.000 0.458 119 G N -0.350 108.354 108.800 -0.160 0.000 2.136 119 G HA2 -0.287 3.674 3.960 0.001 0.000 0.242 119 G HA3 -0.287 3.674 3.960 0.001 0.000 0.242 119 G C -0.451 174.265 174.900 -0.307 0.000 0.989 119 G CA -0.081 44.880 45.100 -0.232 0.000 0.682 119 G HN 0.323 nan 8.290 nan 0.000 0.522 120 Y N 0.537 120.858 120.300 0.036 0.000 2.403 120 Y HA 0.581 5.131 4.550 0.000 0.000 0.323 120 Y C 1.105 177.016 175.900 0.018 0.000 1.226 120 Y CA -1.011 57.107 58.100 0.030 0.000 1.235 120 Y CB 0.665 39.144 38.460 0.032 0.000 1.248 120 Y HN 0.220 nan 8.280 nan 0.000 0.489 121 E N 0.720 121.037 120.200 0.195 0.000 2.408 121 E HA -0.006 4.344 4.350 0.001 0.000 0.259 121 E C -0.712 175.941 176.600 0.088 0.000 1.110 121 E CA -0.239 56.223 56.400 0.103 0.000 0.929 121 E CB 0.534 30.277 29.700 0.073 0.000 0.971 121 E HN 0.505 nan 8.360 nan 0.000 0.438 122 E N 2.702 122.931 120.200 0.048 0.000 2.200 122 E HA 0.168 4.518 4.350 0.001 0.000 0.283 122 E C -2.156 174.447 176.600 0.006 0.000 1.015 122 E CA -2.255 54.164 56.400 0.032 0.000 0.819 122 E CB 0.829 30.543 29.700 0.022 0.000 1.081 122 E HN 0.196 nan 8.360 nan 0.000 0.397 123 P HA 0.049 nan 4.420 nan 0.000 0.279 123 P C 0.606 177.889 177.300 -0.028 0.000 1.282 123 P CA -0.198 62.884 63.100 -0.030 0.000 0.788 123 P CB 0.953 32.636 31.700 -0.029 0.000 1.139 124 L N -1.180 120.015 121.223 -0.046 0.000 2.156 124 L HA 0.046 4.386 4.340 0.001 0.000 0.208 124 L C 1.795 178.664 176.870 -0.003 0.000 1.095 124 L CA 1.395 56.214 54.840 -0.034 0.000 0.770 124 L CB -1.233 40.788 42.059 -0.063 0.000 0.914 124 L HN 0.723 nan 8.230 nan 0.000 0.439 125 G N 0.630 109.435 108.800 0.007 0.000 2.198 125 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 125 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 125 G C 0.494 175.407 174.900 0.023 0.000 1.025 125 G CA 0.662 45.767 45.100 0.008 0.000 0.769 125 G HN 0.587 nan 8.290 nan 0.000 0.507 126 D N -0.596 119.839 120.400 0.058 0.000 2.333 126 D HA 0.067 4.708 4.640 0.001 0.000 0.208 126 D C 1.346 177.692 176.300 0.077 0.000 0.984 126 D CA 0.096 54.144 54.000 0.078 0.000 0.873 126 D CB -0.025 40.857 40.800 0.136 0.000 0.935 126 D HN 0.509 nan 8.370 nan 0.000 0.521 127 L N 0.967 122.235 121.223 0.076 0.000 2.350 127 L HA 0.269 4.610 4.340 0.001 0.000 0.275 127 L C 0.880 177.773 176.870 0.039 0.000 1.099 127 L CA -0.529 54.352 54.840 0.069 0.000 0.808 127 L CB 1.156 43.265 42.059 0.084 0.000 1.149 127 L HN -0.116 nan 8.230 nan 0.000 0.442 128 Q N 0.760 120.590 119.800 0.051 0.000 2.448 128 Q HA 0.291 4.632 4.340 0.001 0.000 0.192 128 Q C 0.898 176.947 176.000 0.082 0.000 1.001 128 Q CA -0.763 55.066 55.803 0.043 0.000 1.018 128 Q CB 0.648 29.413 28.738 0.045 0.000 1.290 128 Q HN 0.572 nan 8.270 nan 0.000 0.517 129 T N -0.178 114.440 114.554 0.105 0.000 2.746 129 T HA -0.023 4.327 4.350 0.001 0.000 0.267 129 T C 0.457 175.327 174.700 0.283 0.000 1.039 129 T CA 0.858 63.076 62.100 0.197 0.000 1.142 129 T CB 0.128 69.115 68.868 0.199 0.000 0.866 129 T HN 0.194 nan 8.240 nan 0.000 0.444 130 V N 1.682 121.724 119.914 0.214 0.000 2.483 130 V HA 0.458 4.578 4.120 0.001 0.000 0.297 130 V C -0.487 175.684 176.094 0.127 0.000 1.027 130 V CA -0.697 61.725 62.300 0.204 0.000 0.855 130 V CB 1.894 33.792 31.823 0.124 0.000 0.995 130 V HN 0.147 nan 8.190 nan 0.000 0.424 131 T N 4.304 118.936 114.554 0.130 0.000 2.848 131 T HA 0.445 4.796 4.350 0.001 0.000 0.285 131 T C -0.463 174.282 174.700 0.075 0.000 0.995 131 T CA -0.595 61.555 62.100 0.083 0.000 0.970 131 T CB 1.187 70.100 68.868 0.076 0.000 0.976 131 T HN 0.695 nan 8.240 nan 0.000 0.441 132 N N 2.422 121.143 118.700 0.034 0.000 2.419 132 N HA 0.646 5.386 4.740 0.001 0.000 0.277 132 N C -0.977 174.500 175.510 -0.055 0.000 1.006 132 N CA -0.605 52.452 53.050 0.011 0.000 0.923 132 N CB 1.303 39.790 38.487 -0.000 0.000 1.140 132 N HN 0.368 nan 8.380 nan 0.000 0.488 133 L N 1.268 122.436 121.223 -0.092 0.000 2.319 133 L HA 0.597 4.938 4.340 0.001 0.000 0.267 133 L C -0.215 176.449 176.870 -0.342 0.000 1.011 133 L CA -0.859 53.812 54.840 -0.282 0.000 0.818 133 L CB 1.907 43.789 42.059 -0.295 0.000 1.316 133 L HN 0.402 nan 8.230 nan 0.000 0.432 134 K N 1.405 121.441 120.400 -0.606 0.000 2.513 134 K HA 0.574 4.894 4.320 0.001 0.000 0.251 134 K C -1.992 174.228 176.600 -0.634 0.000 0.939 134 K CA -0.458 55.575 56.287 -0.423 0.000 0.793 134 K CB 1.599 33.974 32.500 -0.208 0.000 1.241 134 K HN 0.336 nan 8.250 nan 0.000 0.431 135 F N 2.945 122.882 119.950 -0.021 0.000 2.500 135 F HA 0.369 4.896 4.527 0.001 0.000 0.349 135 F C 0.961 176.755 175.800 -0.010 0.000 1.127 135 F CA 0.088 58.079 58.000 -0.015 0.000 0.998 135 F CB 1.635 40.624 39.000 -0.019 0.000 1.237 135 F HN 0.900 nan 8.300 nan 0.000 0.439 136 G N 3.515 112.381 108.800 0.110 0.000 2.622 136 G HA2 -0.413 3.547 3.960 0.001 0.000 0.307 136 G HA3 -0.413 3.547 3.960 0.001 0.000 0.307 136 G C 0.759 175.683 174.900 0.041 0.000 1.226 136 G CA 0.755 45.895 45.100 0.067 0.000 0.997 136 G HN 0.662 nan 8.290 nan 0.000 0.551 137 N N 0.203 118.932 118.700 0.047 0.000 2.336 137 N HA 0.298 5.038 4.740 0.001 0.000 0.189 137 N C 0.788 176.320 175.510 0.037 0.000 1.113 137 N CA 0.217 53.285 53.050 0.030 0.000 0.858 137 N CB 0.198 38.704 38.487 0.031 0.000 0.970 137 N HN 0.456 nan 8.380 nan 0.000 0.471 138 M N 1.898 121.546 119.600 0.081 0.000 2.108 138 M HA 0.175 4.656 4.480 0.001 0.000 0.347 138 M C -0.851 175.503 176.300 0.090 0.000 1.326 138 M CA -0.259 55.107 55.300 0.109 0.000 1.126 138 M CB 0.324 33.022 32.600 0.164 0.000 1.606 138 M HN -0.201 nan 8.290 nan 0.000 0.462 139 K N 3.704 124.114 120.400 0.017 0.000 2.205 139 K HA 0.630 4.950 4.320 0.001 0.000 0.279 139 K C -1.246 175.375 176.600 0.036 0.000 1.027 139 K CA -0.627 55.656 56.287 -0.007 0.000 0.932 139 K CB 1.229 33.696 32.500 -0.056 0.000 1.032 139 K HN 0.533 nan 8.250 nan 0.000 0.466 140 V N 2.345 122.301 119.914 0.069 0.000 2.623 140 V HA 0.220 4.341 4.120 0.001 0.000 0.304 140 V C -0.688 175.481 176.094 0.125 0.000 1.054 140 V CA -0.867 61.505 62.300 0.120 0.000 0.882 140 V CB 1.706 33.665 31.823 0.227 0.000 1.002 140 V HN 0.800 nan 8.190 nan 0.000 0.424 141 E N 2.881 123.194 120.200 0.190 0.000 2.171 141 E HA 0.648 4.999 4.350 0.001 0.000 0.271 141 E C -0.521 176.232 176.600 0.256 0.000 0.916 141 E CA -0.448 56.091 56.400 0.233 0.000 0.774 141 E CB 1.891 31.794 29.700 0.340 0.000 1.128 141 E HN 0.827 nan 8.360 nan 0.000 0.403 142 T N 1.403 116.091 114.554 0.225 0.000 2.859 142 T HA 0.567 4.917 4.350 0.001 0.000 0.281 142 T C -0.787 174.120 174.700 0.344 0.000 1.005 142 T CA -0.749 61.500 62.100 0.247 0.000 1.025 142 T CB 0.869 69.843 68.868 0.176 0.000 0.977 142 T HN 0.349 nan 8.240 nan 0.000 0.458 143 F N 3.648 123.696 119.950 0.165 0.000 2.562 143 F HA 0.495 5.022 4.527 0.001 0.000 0.319 143 F C -1.816 174.078 175.800 0.156 0.000 1.154 143 F CA -2.301 55.790 58.000 0.151 0.000 0.931 143 F CB 1.507 40.612 39.000 0.177 0.000 1.198 143 F HN 0.787 nan 8.300 nan 0.000 0.444 144 Y N 9.653 129.766 120.300 -0.312 0.000 2.477 144 Y HA 0.462 5.013 4.550 0.001 0.000 0.349 144 Y C -1.947 173.396 175.900 -0.928 0.000 0.977 144 Y CA -2.734 55.089 58.100 -0.462 0.000 1.214 144 Y CB 1.066 39.393 38.460 -0.221 0.000 1.124 144 Y HN 0.438 nan 8.280 nan 0.000 0.521 145 P HA 0.268 nan 4.420 nan 0.000 0.261 145 P C 0.161 176.902 177.300 -0.932 0.000 1.268 145 P CA 1.049 63.390 63.100 -1.265 0.000 0.833 145 P CB 0.619 31.868 31.700 -0.752 0.000 1.231 146 G N 0.352 108.260 108.800 -1.487 0.000 2.384 146 G HA2 -0.098 3.862 3.960 0.001 0.000 0.668 146 G HA3 -0.098 3.862 3.960 0.001 0.000 0.668 146 G C -1.302 173.201 174.900 -0.661 0.000 1.280 146 G CA -1.003 43.506 45.100 -0.986 0.000 0.992 146 G HN 0.081 nan 8.290 nan 0.000 0.512 147 K N 0.071 120.260 120.400 -0.351 0.000 2.295 147 K HA 0.568 4.889 4.320 0.001 0.000 0.270 147 K C 0.993 177.442 176.600 -0.251 0.000 1.011 147 K CA 0.378 56.476 56.287 -0.315 0.000 0.953 147 K CB 1.366 33.520 32.500 -0.577 0.000 0.956 147 K HN 1.157 nan 8.250 nan 0.000 0.477 148 G N 0.205 108.813 108.800 -0.320 0.000 3.507 148 G HA2 -0.129 3.832 3.960 0.001 0.000 0.162 148 G HA3 -0.129 3.832 3.960 0.001 0.000 0.162 148 G C 0.603 174.953 174.900 -0.916 0.000 1.230 148 G CA -0.084 44.624 45.100 -0.652 0.000 1.412 148 G HN 0.740 nan 8.290 nan 0.000 0.723 149 H N 1.267 119.324 119.070 -1.688 0.000 2.353 149 H HA 0.065 4.621 4.556 0.000 0.000 0.298 149 H C 1.351 176.386 175.328 -0.489 0.000 1.103 149 H CA 2.792 58.128 56.048 -1.186 0.000 1.293 149 H CB -0.125 29.084 29.762 -0.922 0.000 1.372 149 H HN 0.603 nan 8.280 nan 0.000 0.501 150 T N -3.706 110.521 114.554 -0.545 0.000 2.804 150 T HA 0.186 4.537 4.350 0.001 0.000 0.290 150 T C 0.940 175.559 174.700 -0.136 0.000 1.099 150 T CA -0.424 61.484 62.100 -0.319 0.000 1.011 150 T CB 1.539 70.155 68.868 -0.419 0.000 1.291 150 T HN 0.293 nan 8.240 nan 0.000 0.523 151 E N 0.234 120.411 120.200 -0.039 0.000 2.204 151 E HA -0.164 4.186 4.350 0.001 0.000 0.194 151 E C 0.967 177.513 176.600 -0.090 0.000 0.989 151 E CA 1.650 57.929 56.400 -0.201 0.000 0.824 151 E CB 0.031 29.659 29.700 -0.120 0.000 0.756 151 E HN 0.732 nan 8.360 nan 0.000 0.477 152 D N -0.298 120.063 120.400 -0.064 0.000 2.407 152 D HA -0.089 4.551 4.640 0.001 0.000 0.208 152 D C -0.012 176.328 176.300 0.066 0.000 1.083 152 D CA -0.326 53.641 54.000 -0.054 0.000 0.844 152 D CB -0.835 39.911 40.800 -0.090 0.000 0.967 152 D HN 0.205 nan 8.370 nan 0.000 0.506 153 N N 1.872 120.582 118.700 0.016 0.000 2.357 153 N HA 0.024 4.765 4.740 0.001 0.000 0.257 153 N C 0.495 176.051 175.510 0.077 0.000 1.250 153 N CA 0.051 53.098 53.050 -0.004 0.000 0.862 153 N CB 0.772 39.147 38.487 -0.186 0.000 1.066 153 N HN 0.320 nan 8.380 nan 0.000 0.468 154 I N -1.719 118.901 120.570 0.083 0.000 3.023 154 I HA 0.698 4.868 4.170 0.001 0.000 0.312 154 I C -0.127 176.029 176.117 0.065 0.000 1.056 154 I CA -1.364 59.985 61.300 0.081 0.000 1.033 154 I CB 1.871 39.945 38.000 0.123 0.000 1.233 154 I HN 0.417 nan 8.210 nan 0.000 0.462 155 V N 1.460 121.433 119.914 0.100 0.000 3.046 155 V HA 0.823 4.944 4.120 0.001 0.000 0.316 155 V C -0.615 175.595 176.094 0.195 0.000 1.104 155 V CA -0.699 61.687 62.300 0.143 0.000 1.006 155 V CB 1.709 33.641 31.823 0.182 0.000 1.058 155 V HN 0.669 nan 8.190 nan 0.000 0.440 156 V N 2.236 122.245 119.914 0.159 0.000 2.656 156 V HA 0.532 4.652 4.120 0.001 0.000 0.307 156 V C -0.979 175.229 176.094 0.190 0.000 1.051 156 V CA -0.340 62.064 62.300 0.174 0.000 0.893 156 V CB 1.891 33.784 31.823 0.117 0.000 0.999 156 V HN 1.084 nan 8.190 nan 0.000 0.426 157 W N 5.992 127.253 121.300 -0.064 0.000 2.785 157 W HA 0.666 5.326 4.660 0.000 0.000 0.333 157 W C -2.011 174.477 176.519 -0.052 0.000 1.062 157 W CA -0.988 56.253 57.345 -0.173 0.000 1.233 157 W CB 1.931 31.192 29.460 -0.333 0.000 1.413 157 W HN 0.444 nan 8.180 nan 0.000 0.489 158 L N 8.453 129.363 121.223 -0.522 0.000 2.283 158 L HA 0.246 4.586 4.340 0.001 0.000 0.281 158 L C -1.205 175.099 176.870 -0.944 0.000 1.033 158 L CA -1.698 52.851 54.840 -0.485 0.000 0.848 158 L CB 1.399 43.339 42.059 -0.198 0.000 1.226 158 L HN 0.241 nan 8.230 nan 0.000 0.429 159 P HA -0.142 nan 4.420 nan 0.000 0.223 159 P C 0.922 177.973 177.300 -0.416 0.000 1.151 159 P CA 1.024 63.825 63.100 -0.497 0.000 0.787 159 P CB 0.463 32.153 31.700 -0.017 0.000 0.788 160 Q N -1.623 117.850 119.800 -0.546 0.000 2.297 160 Q HA -0.083 4.258 4.340 0.001 0.000 0.204 160 Q C 0.803 176.301 176.000 -0.837 0.000 0.962 160 Q CA 1.139 56.498 55.803 -0.739 0.000 0.879 160 Q CB -0.167 27.936 28.738 -1.057 0.000 0.947 160 Q HN 0.416 nan 8.270 nan 0.000 0.462 161 Y N -1.229 118.895 120.300 -0.293 0.000 2.563 161 Y HA 0.261 4.812 4.550 0.001 0.000 0.250 161 Y C -0.262 175.421 175.900 -0.362 0.000 1.126 161 Y CA -0.915 57.025 58.100 -0.267 0.000 1.231 161 Y CB 0.046 38.370 38.460 -0.228 0.000 1.288 161 Y HN -0.003 nan 8.280 nan 0.000 0.537 162 N N 1.467 119.838 118.700 -0.549 0.000 2.705 162 N HA -0.208 4.532 4.740 0.001 0.000 0.255 162 N C -0.893 174.265 175.510 -0.586 0.000 1.008 162 N CA 0.393 52.951 53.050 -0.821 0.000 0.742 162 N CB -1.063 37.345 38.487 -0.132 0.000 0.906 162 N HN 0.298 nan 8.380 nan 0.000 0.541 163 I N 1.251 121.425 120.570 -0.659 0.000 2.378 163 I HA 0.334 4.505 4.170 0.001 0.000 0.291 163 I C -0.193 175.825 176.117 -0.165 0.000 0.992 163 I CA -0.772 60.370 61.300 -0.263 0.000 1.154 163 I CB 1.586 39.493 38.000 -0.155 0.000 1.315 163 I HN 0.016 nan 8.210 nan 0.000 0.448 164 L N 8.165 129.442 121.223 0.089 0.000 2.322 164 L HA 0.570 4.911 4.340 0.001 0.000 0.281 164 L C -0.819 176.096 176.870 0.075 0.000 1.014 164 L CA -0.410 54.535 54.840 0.175 0.000 0.815 164 L CB 1.774 43.950 42.059 0.195 0.000 1.247 164 L HN 0.287 nan 8.230 nan 0.000 0.421 165 V N 5.562 125.513 119.914 0.062 0.000 2.328 165 V HA 0.427 4.547 4.120 0.001 0.000 0.278 165 V C 0.999 177.122 176.094 0.048 0.000 1.021 165 V CA 0.116 62.435 62.300 0.032 0.000 0.838 165 V CB 0.856 32.688 31.823 0.015 0.000 0.999 165 V HN 0.953 nan 8.190 nan 0.000 0.447 166 G N 2.805 111.631 108.800 0.043 0.000 2.744 166 G HA2 0.426 4.386 3.960 0.001 0.000 0.211 166 G HA3 0.426 4.386 3.960 0.001 0.000 0.211 166 G C 0.922 175.844 174.900 0.036 0.000 1.146 166 G CA 0.632 45.769 45.100 0.061 0.000 0.787 166 G HN 1.272 nan 8.290 nan 0.000 0.534 167 G N 0.738 109.536 108.800 -0.004 0.000 2.591 167 G HA2 -0.331 3.629 3.960 0.001 0.000 0.278 167 G HA3 -0.331 3.629 3.960 0.001 0.000 0.278 167 G C 0.424 175.305 174.900 -0.031 0.000 1.293 167 G CA 0.473 45.555 45.100 -0.029 0.000 0.930 167 G HN 0.229 nan 8.290 nan 0.000 0.562 168 D N -0.209 120.144 120.400 -0.080 0.000 2.371 168 D HA 0.133 4.773 4.640 0.001 0.000 0.221 168 D C 2.328 178.560 176.300 -0.112 0.000 0.986 168 D CA 0.560 54.443 54.000 -0.195 0.000 0.899 168 D CB 0.068 40.413 40.800 -0.758 0.000 0.902 168 D HN 0.347 nan 8.370 nan 0.000 0.530 169 L N 0.006 121.194 121.223 -0.057 0.000 2.191 169 L HA -0.008 4.332 4.340 0.001 0.000 0.212 169 L C 0.117 177.226 176.870 0.398 0.000 1.103 169 L CA 1.033 55.925 54.840 0.086 0.000 0.769 169 L CB 0.319 42.367 42.059 -0.018 0.000 0.908 169 L HN -0.192 nan 8.230 nan 0.000 0.438 170 V N 1.176 121.230 119.914 0.232 0.000 2.409 170 V HA 0.374 4.494 4.120 0.001 0.000 0.291 170 V C -0.280 175.924 176.094 0.183 0.000 1.020 170 V CA -1.091 61.334 62.300 0.208 0.000 0.848 170 V CB 1.470 33.380 31.823 0.146 0.000 0.990 170 V HN -0.050 nan 8.190 nan 0.000 0.430 171 K N 2.579 123.085 120.400 0.177 0.000 2.118 171 K HA 0.506 4.826 4.320 0.001 0.000 0.267 171 K C 0.492 177.218 176.600 0.209 0.000 0.991 171 K CA -0.231 56.164 56.287 0.179 0.000 0.916 171 K CB 1.672 34.246 32.500 0.123 0.000 1.041 171 K HN 0.833 nan 8.250 nan 0.000 0.455 172 S N 0.227 116.035 115.700 0.181 0.000 2.608 172 S HA 0.075 4.546 4.470 0.001 0.000 0.261 172 S C 1.112 175.772 174.600 0.101 0.000 1.314 172 S CA -0.193 58.084 58.200 0.128 0.000 0.992 172 S CB 0.588 63.846 63.200 0.097 0.000 0.935 172 S HN 0.488 nan 8.310 nan 0.000 0.564 173 T N 1.586 116.109 114.554 -0.051 0.000 2.788 173 T HA -0.102 4.248 4.350 0.001 0.000 0.268 173 T C 2.053 176.573 174.700 -0.299 0.000 1.044 173 T CA 1.787 63.697 62.100 -0.317 0.000 1.139 173 T CB -0.716 68.034 68.868 -0.195 0.000 0.867 173 T HN 0.886 nan 8.240 nan 0.000 0.454 174 S N 0.986 116.638 115.700 -0.081 0.000 2.522 174 S HA 0.375 4.846 4.470 0.001 0.000 0.227 174 S C 1.007 175.640 174.600 0.055 0.000 0.986 174 S CA 0.010 58.197 58.200 -0.021 0.000 0.929 174 S CB -0.232 62.971 63.200 0.005 0.000 0.769 174 S HN 0.473 nan 8.310 nan 0.000 0.529 175 A N 1.690 124.587 122.820 0.130 0.000 2.450 175 A HA 0.512 4.833 4.320 0.001 0.000 0.255 175 A C 0.860 178.573 177.584 0.214 0.000 1.096 175 A CA -0.555 51.578 52.037 0.160 0.000 0.778 175 A CB 0.349 19.450 19.000 0.169 0.000 1.031 175 A HN 0.278 nan 8.150 nan 0.000 0.494 176 K N 1.163 121.628 120.400 0.109 0.000 2.374 176 K HA 0.185 4.505 4.320 0.001 0.000 0.202 176 K C -0.554 176.053 176.600 0.012 0.000 1.040 176 K CA 0.163 56.494 56.287 0.074 0.000 1.085 176 K CB 0.647 33.180 32.500 0.054 0.000 0.873 176 K HN 0.751 nan 8.250 nan 0.000 0.539 177 D N 0.208 120.615 120.400 0.012 0.000 2.819 177 D HA 0.241 4.881 4.640 0.001 0.000 0.232 177 D C 0.657 176.957 176.300 -0.001 0.000 1.160 177 D CA -0.434 53.566 54.000 -0.001 0.000 0.858 177 D CB 1.946 42.758 40.800 0.020 0.000 1.610 177 D HN -0.179 nan 8.370 nan 0.000 0.481 178 L N 2.065 123.278 121.223 -0.016 0.000 2.418 178 L HA 0.240 4.581 4.340 0.001 0.000 0.218 178 L C 1.578 178.570 176.870 0.204 0.000 1.125 178 L CA 0.799 55.649 54.840 0.016 0.000 0.835 178 L CB -0.585 41.420 42.059 -0.091 0.000 0.953 178 L HN 0.742 nan 8.230 nan 0.000 0.454 179 G N 0.439 109.323 108.800 0.140 0.000 2.568 179 G HA2 -0.281 3.680 3.960 0.001 0.000 0.222 179 G HA3 -0.281 3.680 3.960 0.001 0.000 0.222 179 G C -0.284 174.719 174.900 0.171 0.000 1.321 179 G CA -0.356 44.837 45.100 0.155 0.000 0.893 179 G HN 0.213 nan 8.290 nan 0.000 0.569 180 N N 0.621 119.427 118.700 0.175 0.000 2.438 180 N HA 0.243 4.983 4.740 0.001 0.000 0.267 180 N C 1.360 176.956 175.510 0.145 0.000 1.222 180 N CA 0.725 53.851 53.050 0.126 0.000 0.930 180 N CB 1.077 39.617 38.487 0.089 0.000 1.083 180 N HN 1.464 nan 8.380 nan 0.000 0.476 181 V N 1.598 121.574 119.914 0.104 0.000 3.319 181 V HA 0.359 4.479 4.120 0.001 0.000 0.317 181 V C 1.791 177.892 176.094 0.012 0.000 1.411 181 V CA 0.335 62.694 62.300 0.097 0.000 1.112 181 V CB -0.376 31.532 31.823 0.141 0.000 1.031 181 V HN 0.532 nan 8.190 nan 0.000 0.448 182 A N 1.156 123.975 122.820 -0.001 0.000 1.917 182 A HA -0.201 4.119 4.320 0.001 0.000 0.219 182 A C 1.604 179.146 177.584 -0.070 0.000 1.182 182 A CA 2.439 54.459 52.037 -0.029 0.000 0.633 182 A CB -0.442 18.549 19.000 -0.013 0.000 0.819 182 A HN 0.592 nan 8.150 nan 0.000 0.448 183 D N -0.989 119.371 120.400 -0.066 0.000 2.501 183 D HA 0.472 5.113 4.640 0.001 0.000 0.226 183 D C 0.247 176.450 176.300 -0.163 0.000 1.198 183 D CA 0.541 54.481 54.000 -0.100 0.000 0.830 183 D CB 0.222 41.027 40.800 0.009 0.000 1.014 183 D HN 0.437 nan 8.370 nan 0.000 0.496 184 A N 0.132 122.852 122.820 -0.165 0.000 2.264 184 A HA 0.504 4.824 4.320 0.001 0.000 0.304 184 A C -0.896 176.552 177.584 -0.227 0.000 1.100 184 A CA -0.362 51.607 52.037 -0.113 0.000 0.839 184 A CB 0.533 19.566 19.000 0.055 0.000 1.121 184 A HN 0.084 nan 8.150 nan 0.000 0.496 185 Y N 1.647 121.945 120.300 -0.003 0.000 2.919 185 Y HA 0.313 4.864 4.550 0.001 0.000 0.341 185 Y C 1.079 177.079 175.900 0.166 0.000 1.045 185 Y CA -0.391 57.736 58.100 0.046 0.000 1.218 185 Y CB 0.996 39.452 38.460 -0.006 0.000 1.137 185 Y HN 0.311 nan 8.280 nan 0.000 0.577 186 V N 1.097 121.160 119.914 0.249 0.000 2.358 186 V HA -0.276 3.845 4.120 0.001 0.000 0.246 186 V C 2.085 178.314 176.094 0.224 0.000 1.047 186 V CA 2.148 64.630 62.300 0.304 0.000 1.035 186 V CB -0.243 31.679 31.823 0.165 0.000 0.658 186 V HN 0.672 nan 8.190 nan 0.000 0.452 187 N N 0.449 119.242 118.700 0.156 0.000 2.120 187 N HA -0.205 4.536 4.740 0.001 0.000 0.188 187 N C 1.791 177.388 175.510 0.145 0.000 1.024 187 N CA 1.533 54.653 53.050 0.117 0.000 0.852 187 N CB -0.144 38.394 38.487 0.084 0.000 1.003 187 N HN 0.386 nan 8.380 nan 0.000 0.424 188 E N -0.658 119.653 120.200 0.186 0.000 2.208 188 E HA -0.112 4.238 4.350 0.001 0.000 0.193 188 E C 1.339 178.052 176.600 0.188 0.000 0.988 188 E CA 0.487 56.974 56.400 0.145 0.000 0.828 188 E CB -0.451 29.317 29.700 0.113 0.000 0.763 188 E HN 0.481 nan 8.360 nan 0.000 0.478 189 W N 1.277 122.594 121.300 0.029 0.000 2.342 189 W HA -0.189 4.472 4.660 0.001 0.000 0.297 189 W C 2.170 178.681 176.519 -0.013 0.000 1.213 189 W CA 2.226 59.576 57.345 0.008 0.000 1.251 189 W CB -0.992 28.487 29.460 0.032 0.000 1.136 189 W HN 0.209 nan 8.180 nan 0.000 0.526 190 S N -1.029 114.796 115.700 0.209 0.000 2.382 190 S HA -0.194 4.276 4.470 0.001 0.000 0.228 190 S C 1.777 176.425 174.600 0.080 0.000 1.027 190 S CA 1.934 60.183 58.200 0.081 0.000 0.991 190 S CB -1.103 62.102 63.200 0.010 0.000 0.823 190 S HN 0.162 nan 8.310 nan 0.000 0.469 191 T N 2.499 117.095 114.554 0.071 0.000 2.746 191 T HA -0.040 4.311 4.350 0.001 0.000 0.267 191 T C 2.145 176.856 174.700 0.018 0.000 1.039 191 T CA 1.615 63.735 62.100 0.032 0.000 1.142 191 T CB -0.589 68.288 68.868 0.015 0.000 0.866 191 T HN 0.512 nan 8.240 nan 0.000 0.444 192 S N 1.067 116.779 115.700 0.021 0.000 2.368 192 S HA -0.004 4.467 4.470 0.001 0.000 0.225 192 S C 2.027 176.642 174.600 0.025 0.000 1.030 192 S CA 0.679 58.848 58.200 -0.052 0.000 0.999 192 S CB -0.295 62.831 63.200 -0.124 0.000 0.844 192 S HN 0.331 nan 8.310 nan 0.000 0.459 193 I N 1.881 122.527 120.570 0.127 0.000 2.315 193 I HA -0.131 4.039 4.170 0.001 0.000 0.248 193 I C 2.326 178.492 176.117 0.081 0.000 1.117 193 I CA 1.333 62.713 61.300 0.133 0.000 1.404 193 I CB -1.206 36.889 38.000 0.158 0.000 1.071 193 I HN 0.388 nan 8.210 nan 0.000 0.419 194 E N 0.818 121.050 120.200 0.053 0.000 2.118 194 E HA -0.228 4.122 4.350 0.001 0.000 0.195 194 E C 1.871 178.484 176.600 0.021 0.000 0.992 194 E CA 1.412 57.829 56.400 0.028 0.000 0.804 194 E CB -0.205 29.504 29.700 0.015 0.000 0.741 194 E HN 0.607 nan 8.360 nan 0.000 0.458 195 N N -0.040 118.678 118.700 0.031 0.000 2.166 195 N HA -0.143 4.597 4.740 0.001 0.000 0.186 195 N C 1.833 177.404 175.510 0.101 0.000 1.019 195 N CA 0.968 54.053 53.050 0.059 0.000 0.856 195 N CB 0.096 38.626 38.487 0.071 0.000 0.993 195 N HN -0.047 nan 8.380 nan 0.000 0.426 196 V N 1.542 121.547 119.914 0.153 0.000 2.307 196 V HA -0.182 3.938 4.120 0.001 0.000 0.245 196 V C 2.210 178.341 176.094 0.063 0.000 1.045 196 V CA 1.356 63.780 62.300 0.207 0.000 1.024 196 V CB -0.537 31.448 31.823 0.269 0.000 0.651 196 V HN 0.284 nan 8.190 nan 0.000 0.449 197 L N -0.494 120.761 121.223 0.053 0.000 2.079 197 L HA -0.221 4.119 4.340 0.001 0.000 0.210 197 L C 2.595 179.431 176.870 -0.057 0.000 1.081 197 L CA 1.765 56.616 54.840 0.019 0.000 0.752 197 L CB -0.506 41.569 42.059 0.027 0.000 0.896 197 L HN 0.294 nan 8.230 nan 0.000 0.433 198 K N -0.602 119.743 120.400 -0.092 0.000 2.057 198 K HA -0.182 4.139 4.320 0.001 0.000 0.206 198 K C 2.265 178.705 176.600 -0.267 0.000 1.050 198 K CA 1.145 57.349 56.287 -0.137 0.000 0.935 198 K CB -0.121 32.313 32.500 -0.111 0.000 0.715 198 K HN 0.152 nan 8.250 nan 0.000 0.439 199 R N 0.043 120.267 120.500 -0.460 0.000 2.090 199 R HA -0.067 4.273 4.340 0.001 0.000 0.228 199 R C -0.084 175.657 176.300 -0.933 0.000 1.110 199 R CA 1.070 56.663 56.100 -0.846 0.000 0.973 199 R CB 0.225 29.659 30.300 -1.443 0.000 0.869 199 R HN 0.051 nan 8.270 nan 0.000 0.440 200 Y N 0.274 120.309 120.300 -0.442 0.000 2.587 200 Y HA 0.341 4.891 4.550 0.001 0.000 0.328 200 Y C 0.517 176.277 175.900 -0.233 0.000 0.980 200 Y CA -1.032 56.711 58.100 -0.594 0.000 1.272 200 Y CB 1.364 39.300 38.460 -0.874 0.000 1.094 200 Y HN -0.165 nan 8.280 nan 0.000 0.503 201 R N 0.882 121.378 120.500 -0.007 0.000 2.080 201 R HA 0.119 4.459 4.340 0.001 0.000 0.222 201 R C -0.136 176.220 176.300 0.094 0.000 1.107 201 R CA 0.668 56.787 56.100 0.032 0.000 0.980 201 R CB 0.105 30.410 30.300 0.008 0.000 0.879 201 R HN 0.483 nan 8.270 nan 0.000 0.439 202 N N 0.869 119.669 118.700 0.166 0.000 2.818 202 N HA 0.227 4.968 4.740 0.001 0.000 0.301 202 N C -0.701 174.943 175.510 0.223 0.000 1.821 202 N CA -0.089 53.059 53.050 0.163 0.000 0.930 202 N CB 1.031 39.600 38.487 0.137 0.000 1.263 202 N HN 0.061 nan 8.380 nan 0.000 0.487 203 I N 0.956 121.666 120.570 0.233 0.000 2.416 203 I HA 0.078 4.249 4.170 0.001 0.000 0.288 203 I C 1.333 177.538 176.117 0.148 0.000 1.051 203 I CA -0.286 61.182 61.300 0.280 0.000 1.375 203 I CB 0.736 38.904 38.000 0.280 0.000 1.407 203 I HN 0.091 nan 8.210 nan 0.000 0.516 204 N N 4.752 123.509 118.700 0.095 0.000 2.290 204 N HA 0.098 4.839 4.740 0.001 0.000 0.179 204 N C 0.190 175.715 175.510 0.026 0.000 1.016 204 N CA 0.522 53.595 53.050 0.039 0.000 0.871 204 N CB 0.299 38.788 38.487 0.004 0.000 0.987 204 N HN 0.703 nan 8.380 nan 0.000 0.431 205 A N 0.014 122.851 122.820 0.028 0.000 2.520 205 A HA 0.617 4.937 4.320 0.001 0.000 0.298 205 A C -1.261 176.352 177.584 0.050 0.000 1.051 205 A CA -0.507 51.541 52.037 0.020 0.000 0.690 205 A CB 1.660 20.647 19.000 -0.022 0.000 1.281 205 A HN -0.135 nan 8.150 nan 0.000 0.402 206 V N 2.147 122.092 119.914 0.053 0.000 2.444 206 V HA 0.434 4.554 4.120 0.001 0.000 0.294 206 V C -0.372 175.744 176.094 0.038 0.000 1.022 206 V CA -0.584 61.755 62.300 0.065 0.000 0.850 206 V CB 1.634 33.509 31.823 0.086 0.000 0.992 206 V HN 0.686 nan 8.190 nan 0.000 0.426 207 V N 8.088 128.017 119.914 0.024 0.000 2.348 207 V HA 0.336 4.456 4.120 0.001 0.000 0.270 207 V C -1.843 174.255 176.094 0.007 0.000 1.037 207 V CA -1.564 60.737 62.300 0.001 0.000 0.872 207 V CB 1.289 33.095 31.823 -0.029 0.000 1.002 207 V HN 0.718 nan 8.190 nan 0.000 0.464 208 P HA 0.169 nan 4.420 nan 0.000 0.274 208 P C 1.071 178.345 177.300 -0.042 0.000 1.246 208 P CA -0.083 63.035 63.100 0.029 0.000 0.795 208 P CB 1.211 32.956 31.700 0.074 0.000 1.006 209 G N 0.009 108.770 108.800 -0.066 0.000 2.450 209 G HA2 -0.109 3.851 3.960 0.001 0.000 0.220 209 G HA3 -0.109 3.851 3.960 0.001 0.000 0.220 209 G C 0.417 174.981 174.900 -0.559 0.000 1.130 209 G CA 0.792 45.722 45.100 -0.284 0.000 0.760 209 G HN 0.641 nan 8.290 nan 0.000 0.557 210 H N -1.141 117.950 119.070 0.035 0.000 2.856 210 H HA 0.501 5.058 4.556 0.001 0.000 0.355 210 H C 0.523 175.893 175.328 0.070 0.000 1.079 210 H CA -0.134 55.956 56.048 0.070 0.000 1.240 210 H CB 1.550 31.374 29.762 0.104 0.000 1.701 210 H HN 0.536 nan 8.280 nan 0.000 0.527 211 G N 2.172 111.076 108.800 0.173 0.000 2.526 211 G HA2 -0.176 3.785 3.960 0.001 0.000 0.250 211 G HA3 -0.176 3.785 3.960 0.001 0.000 0.250 211 G C -0.787 174.156 174.900 0.073 0.000 1.289 211 G CA -0.941 44.231 45.100 0.120 0.000 0.947 211 G HN 0.480 nan 8.290 nan 0.000 0.517 212 E N -0.374 119.859 120.200 0.056 0.000 2.373 212 E HA 0.382 4.733 4.350 0.001 0.000 0.267 212 E C 1.002 177.618 176.600 0.027 0.000 1.032 212 E CA -0.307 56.114 56.400 0.035 0.000 0.889 212 E CB 1.374 31.088 29.700 0.023 0.000 0.984 212 E HN 0.591 nan 8.360 nan 0.000 0.425 213 V N 2.239 122.161 119.914 0.015 0.000 2.763 213 V HA 0.310 4.431 4.120 0.001 0.000 0.306 213 V C 1.051 177.151 176.094 0.010 0.000 1.059 213 V CA 0.937 63.242 62.300 0.008 0.000 1.138 213 V CB 0.990 32.808 31.823 -0.007 0.000 0.940 213 V HN 0.842 nan 8.190 nan 0.000 0.489 214 G N 3.011 111.822 108.800 0.018 0.000 3.107 214 G HA2 0.682 4.642 3.960 0.001 0.000 0.233 214 G HA3 0.682 4.642 3.960 0.001 0.000 0.233 214 G C -1.194 173.724 174.900 0.030 0.000 1.168 214 G CA 0.149 45.261 45.100 0.019 0.000 0.801 214 G HN 0.733 nan 8.290 nan 0.000 0.605 215 D N -1.537 118.887 120.400 0.040 0.000 2.898 215 D HA 0.250 4.890 4.640 0.001 0.000 0.266 215 D C 1.229 177.572 176.300 0.073 0.000 1.173 215 D CA -0.622 53.412 54.000 0.056 0.000 1.078 215 D CB 0.597 41.425 40.800 0.046 0.000 1.326 215 D HN 0.404 nan 8.370 nan 0.000 0.622 216 K N -0.390 120.059 120.400 0.083 0.000 2.228 216 K HA -0.133 4.187 4.320 0.001 0.000 0.205 216 K C 1.827 178.473 176.600 0.078 0.000 1.045 216 K CA 1.644 57.984 56.287 0.088 0.000 0.931 216 K CB -0.914 31.637 32.500 0.084 0.000 0.727 216 K HN 0.520 nan 8.250 nan 0.000 0.458 217 G N 1.511 110.350 108.800 0.064 0.000 2.450 217 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 217 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 217 G C 1.456 176.412 174.900 0.094 0.000 1.130 217 G CA 0.661 45.799 45.100 0.064 0.000 0.760 217 G HN 0.239 nan 8.290 nan 0.000 0.557 218 L N -0.278 121.002 121.223 0.095 0.000 2.083 218 L HA -0.030 4.311 4.340 0.001 0.000 0.209 218 L C 2.899 179.854 176.870 0.143 0.000 1.083 218 L CA 0.617 55.537 54.840 0.134 0.000 0.752 218 L CB -0.448 41.678 42.059 0.112 0.000 0.899 218 L HN 0.229 nan 8.230 nan 0.000 0.433 219 L N -0.528 120.763 121.223 0.114 0.000 2.056 219 L HA -0.218 4.123 4.340 0.001 0.000 0.207 219 L C 2.539 179.453 176.870 0.072 0.000 1.078 219 L CA 1.120 56.020 54.840 0.099 0.000 0.749 219 L CB -0.459 41.661 42.059 0.101 0.000 0.901 219 L HN 0.245 nan 8.230 nan 0.000 0.433 220 L N -0.929 120.340 121.223 0.077 0.000 2.083 220 L HA -0.250 4.090 4.340 0.001 0.000 0.209 220 L C 2.713 179.622 176.870 0.064 0.000 1.083 220 L CA 1.231 56.106 54.840 0.058 0.000 0.752 220 L CB -0.728 41.367 42.059 0.060 0.000 0.899 220 L HN 0.332 nan 8.230 nan 0.000 0.433 221 H N -0.022 119.049 119.070 0.001 0.000 2.353 221 H HA -0.145 4.411 4.556 0.000 0.000 0.300 221 H C 2.151 177.456 175.328 -0.038 0.000 1.090 221 H CA 2.123 58.163 56.048 -0.013 0.000 1.327 221 H CB -0.130 29.632 29.762 -0.001 0.000 1.383 221 H HN 0.111 nan 8.280 nan 0.000 0.508 222 T N 1.164 115.628 114.554 -0.151 0.000 2.708 222 T HA -0.124 4.226 4.350 0.001 0.000 0.266 222 T C 2.305 176.840 174.700 -0.274 0.000 1.037 222 T CA 1.377 63.328 62.100 -0.249 0.000 1.146 222 T CB -0.389 68.438 68.868 -0.068 0.000 0.865 222 T HN 0.244 nan 8.240 nan 0.000 0.435 223 L N 0.871 122.005 121.223 -0.149 0.000 2.043 223 L HA -0.184 4.157 4.340 0.001 0.000 0.212 223 L C 2.503 179.281 176.870 -0.153 0.000 1.075 223 L CA 1.369 56.131 54.840 -0.129 0.000 0.752 223 L CB -0.611 41.416 42.059 -0.053 0.000 0.891 223 L HN 0.194 nan 8.230 nan 0.000 0.432 224 D N -0.098 120.212 120.400 -0.149 0.000 2.117 224 D HA -0.140 4.501 4.640 0.001 0.000 0.197 224 D C 2.383 178.569 176.300 -0.190 0.000 0.987 224 D CA 1.026 54.948 54.000 -0.130 0.000 0.829 224 D CB -0.136 40.615 40.800 -0.081 0.000 0.961 224 D HN 0.240 nan 8.370 nan 0.000 0.460 225 L N 0.021 121.054 121.223 -0.317 0.000 2.083 225 L HA -0.126 4.214 4.340 0.001 0.000 0.209 225 L C 2.269 178.975 176.870 -0.274 0.000 1.083 225 L CA 0.648 55.301 54.840 -0.312 0.000 0.752 225 L CB -0.261 41.545 42.059 -0.421 0.000 0.899 225 L HN 0.064 nan 8.230 nan 0.000 0.433 226 L N -0.898 120.139 121.223 -0.310 0.000 2.478 226 L HA -0.035 4.306 4.340 0.001 0.000 0.223 226 L C 1.410 178.185 176.870 -0.159 0.000 1.140 226 L CA 0.272 54.941 54.840 -0.284 0.000 0.842 226 L CB -0.244 41.606 42.059 -0.348 0.000 0.953 226 L HN 0.150 nan 8.230 nan 0.000 0.452 227 K N 0.000 120.323 120.400 -0.128 0.000 2.780 227 K HA 0.000 4.320 4.320 0.001 0.000 0.191 227 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 227 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543