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 3i1a_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQPIQAQQLI ELLKVHYGID IHTAQFIQGG ADTNAFAYQA DSESKSYFIK DATA SEQUENCE LKYGYHDEIN LSIIRLLHDS GIKEIIFPIH TLEAKLFQQL KHFKIIAYPF DATA SEQUENCE IHAPNGFTQN LTGKQWKQLG KVLRQIHETS VPISIQQQLR KEIYSPKWRE DATA SEQUENCE IVRSFYNQIE FDNSDDKLTA AFKSFFNQNS AAIHRLVDTS EKLSKKIQPD DATA SEQUENCE LDKYVLCHSD IHAGNVLVGN EESIYIIDWD EPMLAPKERD LMFIGGGVGN DATA SEQUENCE VWNKPHEIQY FYEGYGEINV DKTILSYYRH ERIVEDIAVY GQDLLSRNQN DATA SEQUENCE NQSRLESFKY FKEMFDPNNV VEIAFATE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.487 176.600 -0.189 0.000 0.988 3 K CA 0.000 56.322 56.287 0.058 0.000 0.838 3 K CB 0.000 32.672 32.500 0.287 0.000 1.064 4 Q N 3.061 122.584 119.800 -0.462 0.000 2.304 4 Q HA 0.054 4.395 4.340 0.001 0.000 0.301 4 Q C -1.737 173.885 176.000 -0.630 0.000 1.063 4 Q CA -0.426 54.830 55.803 -0.912 0.000 0.947 4 Q CB 0.513 28.889 28.738 -0.603 0.000 1.201 4 Q HN 0.145 nan 8.270 nan 0.000 0.389 5 P HA -0.077 nan 4.420 nan 0.000 0.223 5 P C 0.200 177.194 177.300 -0.510 0.000 1.151 5 P CA 1.285 63.963 63.100 -0.703 0.000 0.787 5 P CB 0.157 30.944 31.700 -1.520 0.000 0.788 6 I N -5.547 114.723 120.570 -0.499 0.000 3.195 6 I HA 0.495 4.666 4.170 0.001 0.000 0.313 6 I C -0.912 175.072 176.117 -0.222 0.000 1.237 6 I CA -1.527 59.595 61.300 -0.297 0.000 0.963 6 I CB 1.942 39.761 38.000 -0.301 0.000 1.278 6 I HN -0.391 nan 8.210 nan 0.000 0.460 7 Q N 1.778 121.494 119.800 -0.139 0.000 2.259 7 Q HA 0.426 4.767 4.340 0.001 0.000 0.249 7 Q C 0.835 176.777 176.000 -0.097 0.000 0.914 7 Q CA 0.491 56.243 55.803 -0.085 0.000 0.904 7 Q CB 2.005 30.713 28.738 -0.050 0.000 1.213 7 Q HN 0.934 nan 8.270 nan 0.000 0.428 8 A N 3.700 126.512 122.820 -0.013 0.000 1.940 8 A HA -0.307 4.014 4.320 0.001 0.000 0.221 8 A C 1.729 179.265 177.584 -0.081 0.000 1.190 8 A CA 2.347 54.364 52.037 -0.034 0.000 0.647 8 A CB -0.439 18.668 19.000 0.179 0.000 0.821 8 A HN 0.841 nan 8.150 nan 0.000 0.457 9 Q N -0.481 119.300 119.800 -0.032 0.000 2.291 9 Q HA -0.173 4.167 4.340 0.001 0.000 0.206 9 Q C 1.953 177.926 176.000 -0.046 0.000 0.976 9 Q CA 1.797 57.585 55.803 -0.025 0.000 0.875 9 Q CB -0.319 28.418 28.738 -0.003 0.000 0.927 9 Q HN 0.773 nan 8.270 nan 0.000 0.450 10 Q N -0.505 119.253 119.800 -0.069 0.000 2.369 10 Q HA -0.035 4.306 4.340 0.001 0.000 0.206 10 Q C 1.712 177.671 176.000 -0.069 0.000 0.963 10 Q CA 0.637 56.407 55.803 -0.055 0.000 0.894 10 Q CB 0.090 28.797 28.738 -0.053 0.000 0.965 10 Q HN 0.459 nan 8.270 nan 0.000 0.475 11 L N 0.140 121.284 121.223 -0.130 0.000 2.201 11 L HA -0.165 4.176 4.340 0.001 0.000 0.212 11 L C 2.021 178.840 176.870 -0.085 0.000 1.105 11 L CA 0.675 55.429 54.840 -0.143 0.000 0.775 11 L CB -0.179 41.731 42.059 -0.247 0.000 0.913 11 L HN 0.306 nan 8.230 nan 0.000 0.440 12 I N -0.164 120.368 120.570 -0.064 0.000 2.142 12 I HA -0.343 3.828 4.170 0.001 0.000 0.240 12 I C 2.595 178.694 176.117 -0.030 0.000 1.078 12 I CA 1.642 62.916 61.300 -0.043 0.000 1.343 12 I CB -0.320 37.667 38.000 -0.020 0.000 1.046 12 I HN 0.337 nan 8.210 nan 0.000 0.405 13 E N 1.459 121.647 120.200 -0.021 0.000 2.051 13 E HA -0.230 4.121 4.350 0.001 0.000 0.192 13 E C 2.372 178.966 176.600 -0.009 0.000 0.991 13 E CA 1.312 57.702 56.400 -0.017 0.000 0.799 13 E CB -0.073 29.621 29.700 -0.011 0.000 0.748 13 E HN 0.437 nan 8.360 nan 0.000 0.449 14 L N 0.571 121.812 121.223 0.031 0.000 2.046 14 L HA -0.188 4.153 4.340 0.001 0.000 0.208 14 L C 2.635 179.607 176.870 0.170 0.000 1.077 14 L CA 0.846 55.766 54.840 0.133 0.000 0.747 14 L CB -0.334 41.824 42.059 0.164 0.000 0.896 14 L HN 0.253 nan 8.230 nan 0.000 0.432 15 L N -0.409 120.856 121.223 0.070 0.000 2.141 15 L HA -0.187 4.154 4.340 0.001 0.000 0.209 15 L C 2.655 179.567 176.870 0.069 0.000 1.094 15 L CA 0.801 55.681 54.840 0.066 0.000 0.763 15 L CB -0.378 41.594 42.059 -0.144 0.000 0.908 15 L HN 0.193 nan 8.230 nan 0.000 0.437 16 K N 0.446 120.847 120.400 0.002 0.000 2.001 16 K HA -0.111 4.210 4.320 0.001 0.000 0.208 16 K C 1.885 178.453 176.600 -0.052 0.000 1.048 16 K CA 1.546 57.821 56.287 -0.020 0.000 0.932 16 K CB -0.600 31.881 32.500 -0.031 0.000 0.715 16 K HN -0.016 nan 8.250 nan 0.000 0.437 17 V N 1.172 121.012 119.914 -0.124 0.000 2.255 17 V HA -0.261 3.859 4.120 0.001 0.000 0.247 17 V C 2.251 178.125 176.094 -0.367 0.000 1.051 17 V CA 2.179 64.304 62.300 -0.293 0.000 1.018 17 V CB -0.631 30.908 31.823 -0.474 0.000 0.641 17 V HN 0.455 nan 8.190 nan 0.000 0.445 18 H N -2.852 116.185 119.070 -0.056 0.000 2.562 18 H HA 0.092 4.649 4.556 0.001 0.000 0.267 18 H C 1.507 176.606 175.328 -0.381 0.000 0.959 18 H CA 1.103 57.022 56.048 -0.215 0.000 1.204 18 H CB 0.376 29.982 29.762 -0.260 0.000 1.430 18 H HN 0.532 nan 8.280 nan 0.000 0.545 19 Y N -0.707 119.590 120.300 -0.007 0.000 2.432 19 Y HA 0.284 4.835 4.550 0.001 0.000 0.252 19 Y C 1.747 177.612 175.900 -0.058 0.000 1.097 19 Y CA 0.303 58.377 58.100 -0.043 0.000 1.250 19 Y CB 1.024 39.428 38.460 -0.093 0.000 1.245 19 Y HN 0.210 nan 8.280 nan 0.000 0.522 20 G N 1.546 110.384 108.800 0.063 0.000 2.160 20 G HA2 -0.303 3.658 3.960 0.001 0.000 0.251 20 G HA3 -0.303 3.658 3.960 0.001 0.000 0.251 20 G C -0.099 174.814 174.900 0.022 0.000 1.008 20 G CA 0.301 45.413 45.100 0.021 0.000 0.724 20 G HN 0.310 nan 8.290 nan 0.000 0.514 21 I N 0.427 121.001 120.570 0.007 0.000 2.377 21 I HA 0.305 4.476 4.170 0.001 0.000 0.293 21 I C -0.368 175.726 176.117 -0.039 0.000 0.987 21 I CA -0.822 60.452 61.300 -0.043 0.000 1.185 21 I CB 1.592 39.465 38.000 -0.211 0.000 1.341 21 I HN -0.041 nan 8.210 nan 0.000 0.455 22 D N 7.418 127.819 120.400 0.001 0.000 2.380 22 D HA 0.280 4.921 4.640 0.001 0.000 0.230 22 D C -0.666 175.641 176.300 0.012 0.000 1.154 22 D CA -0.245 53.765 54.000 0.017 0.000 0.859 22 D CB 0.823 41.653 40.800 0.050 0.000 1.045 22 D HN 0.135 nan 8.370 nan 0.000 0.495 23 I N 4.190 124.743 120.570 -0.028 0.000 2.412 23 I HA 0.119 4.290 4.170 0.001 0.000 0.296 23 I C 0.990 177.081 176.117 -0.043 0.000 0.987 23 I CA -0.554 60.693 61.300 -0.088 0.000 1.180 23 I CB 1.421 39.360 38.000 -0.101 0.000 1.340 23 I HN 0.486 nan 8.210 nan 0.000 0.455 24 H N 1.666 120.770 119.070 0.057 0.000 2.740 24 H HA 0.347 4.904 4.556 0.001 0.000 0.265 24 H C -0.327 175.030 175.328 0.049 0.000 0.978 24 H CA -0.213 55.863 56.048 0.046 0.000 1.198 24 H CB 0.442 30.233 29.762 0.048 0.000 1.467 24 H HN 0.402 nan 8.280 nan 0.000 0.511 25 T N 0.431 114.981 114.554 -0.007 0.000 3.172 25 T HA 0.728 5.079 4.350 0.001 0.000 0.320 25 T C -1.204 173.511 174.700 0.025 0.000 1.085 25 T CA -0.260 61.898 62.100 0.096 0.000 1.052 25 T CB 1.723 70.737 68.868 0.242 0.000 1.107 25 T HN 0.551 nan 8.240 nan 0.000 0.458 26 A N 2.864 125.717 122.820 0.055 0.000 2.393 26 A HA 0.883 5.204 4.320 0.001 0.000 0.306 26 A C -0.953 176.710 177.584 0.131 0.000 1.050 26 A CA -0.709 51.368 52.037 0.067 0.000 0.724 26 A CB 1.983 20.990 19.000 0.012 0.000 1.248 26 A HN 0.707 nan 8.150 nan 0.000 0.424 27 Q N 1.519 121.427 119.800 0.180 0.000 2.315 27 Q HA 0.521 4.862 4.340 0.001 0.000 0.273 27 Q C -1.698 174.458 176.000 0.260 0.000 1.053 27 Q CA -0.704 55.224 55.803 0.207 0.000 0.817 27 Q CB 1.839 30.659 28.738 0.137 0.000 1.326 27 Q HN 0.752 nan 8.270 nan 0.000 0.423 28 F N 4.373 124.374 119.950 0.086 0.000 2.529 28 F HA 0.327 4.855 4.527 0.002 0.000 0.365 28 F C -0.733 174.975 175.800 -0.153 0.000 1.102 28 F CA -0.063 57.821 58.000 -0.195 0.000 1.271 28 F CB 0.454 39.342 39.000 -0.187 0.000 1.120 28 F HN 0.449 nan 8.300 nan 0.000 0.579 29 I N 6.142 126.147 120.570 -0.942 0.000 2.306 29 I HA 0.114 4.285 4.170 0.001 0.000 0.288 29 I C -0.269 175.169 176.117 -1.133 0.000 1.036 29 I CA -0.914 59.954 61.300 -0.721 0.000 1.221 29 I CB 1.038 38.822 38.000 -0.360 0.000 1.385 29 I HN 0.547 nan 8.210 nan 0.000 0.472 30 Q N 4.487 123.817 119.800 -0.783 0.000 2.330 30 Q HA 0.184 4.525 4.340 0.001 0.000 0.279 30 Q C 1.296 177.116 176.000 -0.299 0.000 1.024 30 Q CA 1.238 56.720 55.803 -0.535 0.000 0.900 30 Q CB 0.879 29.502 28.738 -0.192 0.000 1.221 30 Q HN 0.839 nan 8.270 nan 0.000 0.396 31 G N 2.662 111.350 108.800 -0.186 0.000 2.230 31 G HA2 -0.367 3.594 3.960 0.001 0.000 0.270 31 G HA3 -0.367 3.594 3.960 0.001 0.000 0.270 31 G C 0.838 175.675 174.900 -0.105 0.000 0.987 31 G CA 0.957 45.996 45.100 -0.102 0.000 0.664 31 G HN 0.959 nan 8.290 nan 0.000 0.539 32 G N 0.517 109.226 108.800 -0.153 0.000 2.421 32 G HA2 0.311 4.272 3.960 0.001 0.000 0.216 32 G HA3 0.311 4.272 3.960 0.001 0.000 0.216 32 G C 1.159 176.048 174.900 -0.019 0.000 1.171 32 G CA 1.813 46.875 45.100 -0.064 0.000 0.775 32 G HN 1.683 nan 8.290 nan 0.000 0.543 33 A N -0.698 122.091 122.820 -0.053 0.000 2.246 33 A HA 0.616 4.937 4.320 0.001 0.000 0.291 33 A C -0.077 177.462 177.584 -0.076 0.000 1.103 33 A CA 0.624 52.637 52.037 -0.040 0.000 0.844 33 A CB 0.330 19.284 19.000 -0.077 0.000 1.136 33 A HN 0.774 nan 8.150 nan 0.000 0.500 34 D N -2.108 118.248 120.400 -0.074 0.000 2.732 34 D HA 0.759 5.400 4.640 0.001 0.000 0.229 34 D C 0.510 176.760 176.300 -0.084 0.000 1.152 34 D CA 0.639 54.594 54.000 -0.075 0.000 0.854 34 D CB 0.544 nan 40.800 nan 0.000 1.590 34 D HN 2.362 nan 8.370 nan 0.000 0.468 35 T N 0.291 114.796 114.554 -0.081 0.000 14.137 35 T HA -0.238 4.113 4.350 0.001 0.000 0.419 35 T C 0.747 175.387 174.700 -0.100 0.000 1.441 35 T CA 1.450 63.513 62.100 -0.062 0.000 2.333 35 T CB -1.605 nan 68.868 nan 0.000 2.760 35 T HN 1.604 nan 8.240 nan 0.000 0.269 36 N N 2.776 121.455 118.700 -0.035 0.000 2.807 36 N HA 0.547 5.288 4.740 0.001 0.000 0.259 36 N C -0.506 174.980 175.510 -0.039 0.000 1.149 36 N CA 1.251 54.309 53.050 0.013 0.000 1.042 36 N CB -0.660 37.910 38.487 0.137 0.000 1.367 36 N HN 1.584 nan 8.380 nan 0.000 0.516 37 A N 1.914 124.548 122.820 -0.311 0.000 2.583 37 A HA 0.584 4.905 4.320 0.001 0.000 0.298 37 A C -1.867 175.377 177.584 -0.568 0.000 1.055 37 A CA -0.700 51.198 52.037 -0.232 0.000 0.714 37 A CB 0.471 19.427 19.000 -0.073 0.000 1.277 37 A HN 0.255 nan 8.150 nan 0.000 0.406 38 F N 0.953 120.929 119.950 0.043 0.000 2.536 38 F HA 0.714 5.242 4.527 0.002 0.000 0.322 38 F C 0.567 176.346 175.800 -0.035 0.000 1.144 38 F CA -0.311 57.727 58.000 0.063 0.000 0.924 38 F CB 2.349 41.380 39.000 0.052 0.000 1.181 38 F HN 0.863 nan 8.300 nan 0.000 0.438 39 A N 3.112 125.882 122.820 -0.083 0.000 2.312 39 A HA 0.872 5.193 4.320 0.001 0.000 0.328 39 A C -1.782 175.503 177.584 -0.498 0.000 1.158 39 A CA -0.483 51.350 52.037 -0.340 0.000 0.821 39 A CB 0.673 19.477 19.000 -0.326 0.000 1.170 39 A HN 0.693 nan 8.150 nan 0.000 0.490 40 Y N -0.478 119.603 120.300 -0.364 0.000 2.562 40 Y HA 0.511 5.062 4.550 0.002 0.000 0.345 40 Y C 0.025 175.738 175.900 -0.311 0.000 1.045 40 Y CA -0.552 57.426 58.100 -0.202 0.000 1.028 40 Y CB 2.174 40.582 38.460 -0.088 0.000 1.297 40 Y HN 0.719 nan 8.280 nan 0.000 0.463 41 Q N 1.965 121.755 119.800 -0.017 0.000 2.325 41 Q HA 0.816 5.157 4.340 0.001 0.000 0.262 41 Q C -1.561 174.468 176.000 0.049 0.000 0.968 41 Q CA -0.806 54.952 55.803 -0.074 0.000 0.877 41 Q CB 1.238 29.997 28.738 0.034 0.000 1.253 41 Q HN 0.807 nan 8.270 nan 0.000 0.448 42 A N 4.717 127.571 122.820 0.056 0.000 2.319 42 A HA 0.478 4.799 4.320 0.001 0.000 0.310 42 A C -1.290 176.366 177.584 0.121 0.000 1.152 42 A CA -0.762 51.308 52.037 0.055 0.000 0.783 42 A CB 1.026 20.021 19.000 -0.008 0.000 1.184 42 A HN 0.800 nan 8.150 nan 0.000 0.474 43 D N 2.157 122.548 120.400 -0.015 0.000 2.217 43 D HA 0.462 5.103 4.640 0.001 0.000 0.243 43 D C 0.053 176.136 176.300 -0.363 0.000 1.054 43 D CA 0.058 54.007 54.000 -0.086 0.000 0.838 43 D CB 2.037 42.801 40.800 -0.059 0.000 1.162 43 D HN 0.564 nan 8.370 nan 0.000 0.472 44 S N 0.634 116.318 115.700 -0.026 0.000 2.608 44 S HA 0.207 4.678 4.470 0.001 0.000 0.291 44 S C 0.906 175.627 174.600 0.202 0.000 1.146 44 S CA -0.674 57.561 58.200 0.059 0.000 1.043 44 S CB 2.047 65.403 63.200 0.258 0.000 1.037 44 S HN 0.342 nan 8.310 nan 0.000 0.520 45 E N 1.255 121.674 120.200 0.365 0.000 2.333 45 E HA -0.113 4.238 4.350 0.001 0.000 0.200 45 E C 1.195 177.901 176.600 0.176 0.000 1.010 45 E CA 1.351 57.940 56.400 0.315 0.000 0.841 45 E CB -0.130 29.687 29.700 0.195 0.000 0.757 45 E HN 0.701 nan 8.360 nan 0.000 0.508 46 S N -0.462 115.327 115.700 0.148 0.000 2.499 46 S HA 0.114 4.585 4.470 0.001 0.000 0.225 46 S C 0.621 175.254 174.600 0.055 0.000 1.050 46 S CA 0.298 58.554 58.200 0.093 0.000 0.928 46 S CB 0.534 63.789 63.200 0.092 0.000 0.803 46 S HN 0.039 nan 8.310 nan 0.000 0.506 47 K N 0.036 120.460 120.400 0.041 0.000 2.305 47 K HA 0.607 4.927 4.320 0.001 0.000 0.268 47 K C -1.160 175.377 176.600 -0.105 0.000 1.034 47 K CA -0.612 55.623 56.287 -0.086 0.000 0.879 47 K CB 1.574 33.918 32.500 -0.260 0.000 1.506 47 K HN -0.019 nan 8.250 nan 0.000 0.425 48 S N 0.043 115.616 115.700 -0.212 0.000 2.521 48 S HA 0.650 5.120 4.470 0.001 0.000 0.295 48 S C -1.843 172.661 174.600 -0.160 0.000 1.098 48 S CA -0.551 57.634 58.200 -0.026 0.000 0.999 48 S CB 0.461 63.763 63.200 0.170 0.000 1.034 48 S HN 0.428 nan 8.310 nan 0.000 0.483 49 Y N 2.164 122.563 120.300 0.166 0.000 2.485 49 Y HA 0.559 5.110 4.550 0.001 0.000 0.345 49 Y C -0.656 175.242 175.900 -0.003 0.000 0.998 49 Y CA -0.928 57.240 58.100 0.114 0.000 1.059 49 Y CB 1.487 39.948 38.460 0.001 0.000 1.234 49 Y HN 0.688 nan 8.280 nan 0.000 0.461 50 F N 4.843 124.802 119.950 0.016 0.000 2.388 50 F HA 0.633 5.161 4.527 0.002 0.000 0.358 50 F C -1.338 174.493 175.800 0.051 0.000 1.122 50 F CA -0.823 57.051 58.000 -0.211 0.000 1.056 50 F CB 0.383 39.226 39.000 -0.263 0.000 1.155 50 F HN 0.213 nan 8.300 nan 0.000 0.461 51 I N 5.574 125.878 120.570 -0.443 0.000 2.441 51 I HA 0.444 4.614 4.170 0.001 0.000 0.295 51 I C -0.179 175.746 176.117 -0.320 0.000 0.994 51 I CA -0.741 60.407 61.300 -0.254 0.000 1.144 51 I CB 0.924 38.835 38.000 -0.148 0.000 1.314 51 I HN 0.654 nan 8.210 nan 0.000 0.445 52 K N 6.968 127.311 120.400 -0.094 0.000 2.376 52 K HA 0.811 5.132 4.320 0.001 0.000 0.257 52 K C -1.177 175.493 176.600 0.118 0.000 0.939 52 K CA -0.503 55.791 56.287 0.012 0.000 0.809 52 K CB 1.384 33.958 32.500 0.122 0.000 1.121 52 K HN 0.626 nan 8.250 nan 0.000 0.425 53 L N 2.344 123.679 121.223 0.186 0.000 2.322 53 L HA 0.591 4.932 4.340 0.001 0.000 0.281 53 L C -0.046 176.942 176.870 0.197 0.000 1.014 53 L CA -1.035 53.908 54.840 0.173 0.000 0.815 53 L CB 1.955 44.041 42.059 0.046 0.000 1.247 53 L HN 0.652 nan 8.230 nan 0.000 0.421 54 K N 2.565 123.058 120.400 0.155 0.000 2.443 54 K HA 0.448 4.769 4.320 0.001 0.000 0.252 54 K C -1.353 175.356 176.600 0.182 0.000 0.933 54 K CA -0.899 55.486 56.287 0.162 0.000 0.792 54 K CB 2.394 34.958 32.500 0.107 0.000 1.185 54 K HN 0.198 nan 8.250 nan 0.000 0.425 55 Y N 0.933 121.391 120.300 0.263 0.000 2.457 55 Y HA 0.292 4.843 4.550 0.001 0.000 0.341 55 Y C 1.248 177.293 175.900 0.241 0.000 1.240 55 Y CA 1.500 59.754 58.100 0.255 0.000 1.437 55 Y CB 0.952 39.550 38.460 0.229 0.000 1.328 55 Y HN 0.869 nan 8.280 nan 0.000 0.588 56 G N 1.521 110.591 108.800 0.449 0.000 2.619 56 G HA2 -0.155 3.805 3.960 0.001 0.000 0.686 56 G HA3 -0.155 3.805 3.960 0.001 0.000 0.686 56 G C -0.967 174.081 174.900 0.246 0.000 1.256 56 G CA -0.379 44.907 45.100 0.310 0.000 0.826 56 G HN 0.951 nan 8.290 nan 0.000 0.619 57 Y N -0.912 119.555 120.300 0.278 0.000 2.641 57 Y HA 0.465 5.016 4.550 0.002 0.000 0.248 57 Y C 0.956 176.940 175.900 0.139 0.000 1.170 57 Y CA -0.271 57.919 58.100 0.150 0.000 1.201 57 Y CB -0.438 38.099 38.460 0.129 0.000 1.232 57 Y HN 0.881 nan 8.280 nan 0.000 0.537 58 H N -0.758 118.260 119.070 -0.086 0.000 2.547 58 H HA 0.272 4.829 4.556 0.001 0.000 0.362 58 H C -0.930 174.399 175.328 0.003 0.000 1.181 58 H CA -0.786 55.240 56.048 -0.037 0.000 1.376 58 H CB 0.877 30.578 29.762 -0.103 0.000 1.488 58 H HN 0.139 nan 8.280 nan 0.000 0.583 59 D N 2.303 122.708 120.400 0.008 0.000 2.401 59 D HA 0.021 4.662 4.640 0.001 0.000 0.254 59 D C 0.164 176.394 176.300 -0.118 0.000 1.192 59 D CA 0.141 54.106 54.000 -0.058 0.000 0.885 59 D CB 0.821 41.642 40.800 0.036 0.000 1.147 59 D HN 0.420 nan 8.370 nan 0.000 0.478 60 E N 1.946 122.003 120.200 -0.238 0.000 2.259 60 E HA 0.026 4.376 4.350 0.001 0.000 0.281 60 E C 1.144 177.701 176.600 -0.072 0.000 1.037 60 E CA -0.541 55.754 56.400 -0.175 0.000 0.854 60 E CB 1.868 31.414 29.700 -0.257 0.000 1.051 60 E HN 0.355 nan 8.360 nan 0.000 0.409 61 I N 4.120 124.689 120.570 -0.000 0.000 2.264 61 I HA -0.299 3.872 4.170 0.001 0.000 0.248 61 I C 1.837 177.979 176.117 0.041 0.000 1.111 61 I CA 1.415 62.735 61.300 0.033 0.000 1.382 61 I CB -0.274 37.761 38.000 0.058 0.000 1.060 61 I HN 0.561 nan 8.210 nan 0.000 0.418 62 N N 0.792 119.517 118.700 0.042 0.000 2.061 62 N HA -0.235 4.506 4.740 0.001 0.000 0.193 62 N C 1.946 177.489 175.510 0.055 0.000 1.030 62 N CA 2.137 55.238 53.050 0.084 0.000 0.856 62 N CB -0.276 38.266 38.487 0.092 0.000 1.023 62 N HN 0.468 nan 8.380 nan 0.000 0.424 63 L N 0.464 121.675 121.223 -0.020 0.000 2.093 63 L HA -0.066 4.275 4.340 0.001 0.000 0.208 63 L C 2.668 179.554 176.870 0.027 0.000 1.085 63 L CA 0.727 55.550 54.840 -0.028 0.000 0.755 63 L CB -0.387 41.525 42.059 -0.246 0.000 0.904 63 L HN 0.129 nan 8.230 nan 0.000 0.435 64 S N 0.025 115.736 115.700 0.018 0.000 2.368 64 S HA -0.095 4.376 4.470 0.001 0.000 0.225 64 S C 1.942 176.567 174.600 0.041 0.000 1.030 64 S CA 0.996 59.222 58.200 0.044 0.000 0.999 64 S CB -0.084 63.142 63.200 0.042 0.000 0.844 64 S HN 0.216 nan 8.310 nan 0.000 0.459 65 I N 1.537 122.127 120.570 0.035 0.000 2.353 65 I HA -0.050 4.121 4.170 0.001 0.000 0.248 65 I C 2.030 178.111 176.117 -0.060 0.000 1.119 65 I CA 0.811 62.112 61.300 0.001 0.000 1.417 65 I CB -1.130 36.889 38.000 0.031 0.000 1.078 65 I HN 0.244 nan 8.210 nan 0.000 0.421 66 I N 0.622 121.173 120.570 -0.032 0.000 2.226 66 I HA -0.260 3.911 4.170 0.001 0.000 0.245 66 I C 2.678 178.888 176.117 0.155 0.000 1.100 66 I CA 1.232 62.540 61.300 0.014 0.000 1.374 66 I CB -1.054 37.013 38.000 0.111 0.000 1.057 66 I HN 0.319 nan 8.210 nan 0.000 0.413 67 R N 0.855 121.411 120.500 0.094 0.000 2.075 67 R HA -0.197 4.143 4.340 0.001 0.000 0.232 67 R C 2.384 178.738 176.300 0.090 0.000 1.126 67 R CA 1.351 57.492 56.100 0.069 0.000 0.963 67 R CB -0.441 29.878 30.300 0.033 0.000 0.858 67 R HN 0.229 nan 8.270 nan 0.000 0.435 68 L N 1.434 122.692 121.223 0.059 0.000 2.042 68 L HA -0.150 4.191 4.340 0.001 0.000 0.210 68 L C 2.127 179.028 176.870 0.050 0.000 1.076 68 L CA 1.660 56.528 54.840 0.046 0.000 0.749 68 L CB -0.436 41.642 42.059 0.032 0.000 0.893 68 L HN 0.218 nan 8.230 nan 0.000 0.432 69 L N -1.150 120.099 121.223 0.044 0.000 2.093 69 L HA -0.225 4.116 4.340 0.001 0.000 0.208 69 L C 2.715 179.680 176.870 0.159 0.000 1.085 69 L CA 1.419 56.294 54.840 0.058 0.000 0.755 69 L CB -1.087 40.935 42.059 -0.062 0.000 0.904 69 L HN 0.503 nan 8.230 nan 0.000 0.435 70 H N 0.816 119.950 119.070 0.107 0.000 2.290 70 H HA -0.201 4.356 4.556 0.001 0.000 0.298 70 H C 1.506 176.742 175.328 -0.154 0.000 1.087 70 H CA 2.215 58.137 56.048 -0.209 0.000 1.291 70 H CB 0.129 29.631 29.762 -0.434 0.000 1.369 70 H HN 0.299 nan 8.280 nan 0.000 0.492 71 D N -0.156 120.262 120.400 0.030 0.000 2.264 71 D HA -0.062 4.579 4.640 0.001 0.000 0.208 71 D C 2.080 178.352 176.300 -0.046 0.000 0.966 71 D CA 0.735 54.729 54.000 -0.011 0.000 0.864 71 D CB -0.139 40.691 40.800 0.050 0.000 0.933 71 D HN 0.240 nan 8.370 nan 0.000 0.499 72 S N -1.014 114.673 115.700 -0.022 0.000 2.562 72 S HA 0.215 4.686 4.470 0.001 0.000 0.221 72 S C 1.704 176.286 174.600 -0.030 0.000 0.975 72 S CA 0.639 58.832 58.200 -0.013 0.000 0.918 72 S CB 0.507 63.714 63.200 0.012 0.000 0.772 72 S HN 0.453 nan 8.310 nan 0.000 0.531 73 G N 1.010 109.768 108.800 -0.070 0.000 2.175 73 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 73 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 73 G C 0.019 174.915 174.900 -0.006 0.000 0.982 73 G CA -0.317 44.741 45.100 -0.070 0.000 0.641 73 G HN 0.404 nan 8.290 nan 0.000 0.527 74 I N 1.261 121.861 120.570 0.051 0.000 2.741 74 I HA 0.190 4.361 4.170 0.001 0.000 0.288 74 I C 1.539 177.779 176.117 0.205 0.000 1.192 74 I CA 0.915 62.273 61.300 0.096 0.000 1.426 74 I CB 0.996 39.048 38.000 0.087 0.000 1.367 74 I HN 0.189 nan 8.210 nan 0.000 0.563 75 K N 3.777 124.256 120.400 0.131 0.000 2.308 75 K HA 0.069 4.390 4.320 0.001 0.000 0.197 75 K C 0.413 177.097 176.600 0.140 0.000 1.049 75 K CA 0.423 56.825 56.287 0.191 0.000 0.991 75 K CB 0.196 32.746 32.500 0.083 0.000 0.836 75 K HN 0.433 nan 8.250 nan 0.000 0.500 76 E N 1.435 121.617 120.200 -0.030 0.000 2.705 76 E HA 0.081 4.432 4.350 0.001 0.000 0.272 76 E C -0.624 175.928 176.600 -0.080 0.000 1.528 76 E CA 0.370 56.633 56.400 -0.227 0.000 1.750 76 E CB -0.059 29.483 29.700 -0.264 0.000 1.439 76 E HN 0.099 nan 8.360 nan 0.000 0.449 77 I N 0.723 121.269 120.570 -0.039 0.000 2.647 77 I HA 0.308 4.479 4.170 0.001 0.000 0.295 77 I C 0.007 175.985 176.117 -0.233 0.000 1.078 77 I CA -1.018 60.132 61.300 -0.250 0.000 1.048 77 I CB 1.815 39.248 38.000 -0.946 0.000 1.239 77 I HN 0.043 nan 8.210 nan 0.000 0.421 78 I N 5.569 126.085 120.570 -0.089 0.000 2.278 78 I HA 0.173 4.343 4.170 0.001 0.000 0.296 78 I C -0.243 175.921 176.117 0.077 0.000 1.121 78 I CA -0.108 61.166 61.300 -0.043 0.000 1.267 78 I CB -0.170 37.768 38.000 -0.103 0.000 1.447 78 I HN 0.252 nan 8.210 nan 0.000 0.509 79 F N 7.125 127.262 119.950 0.313 0.000 2.382 79 F HA 0.349 4.877 4.527 0.002 0.000 0.331 79 F C -1.720 174.263 175.800 0.305 0.000 1.121 79 F CA -2.018 56.176 58.000 0.324 0.000 1.183 79 F CB 0.005 39.188 39.000 0.305 0.000 1.207 79 F HN 0.238 nan 8.300 nan 0.000 0.555 80 P HA 0.028 nan 4.420 nan 0.000 0.272 80 P C -0.426 176.950 177.300 0.128 0.000 1.230 80 P CA -0.210 62.754 63.100 -0.227 0.000 0.788 80 P CB 0.427 31.946 31.700 -0.301 0.000 0.949 81 I N 2.189 122.818 120.570 0.098 0.000 2.588 81 I HA 0.034 4.205 4.170 0.001 0.000 0.283 81 I C 0.996 177.331 176.117 0.363 0.000 1.119 81 I CA -0.013 61.434 61.300 0.244 0.000 1.419 81 I CB -0.523 37.585 38.000 0.180 0.000 1.394 81 I HN 0.376 nan 8.210 nan 0.000 0.562 82 H N 3.171 122.310 119.070 0.115 0.000 2.732 82 H HA 0.176 4.733 4.556 0.001 0.000 0.351 82 H C 0.811 176.154 175.328 0.025 0.000 1.090 82 H CA -0.323 55.745 56.048 0.034 0.000 1.431 82 H CB 0.456 30.206 29.762 -0.021 0.000 1.447 82 H HN 0.613 nan 8.280 nan 0.000 0.582 83 T N -0.579 113.911 114.554 -0.107 0.000 2.754 83 T HA 0.124 4.475 4.350 0.001 0.000 0.286 83 T C 1.770 176.344 174.700 -0.210 0.000 0.997 83 T CA -0.786 61.020 62.100 -0.490 0.000 0.982 83 T CB 0.519 69.016 68.868 -0.618 0.000 1.027 83 T HN 0.510 nan 8.240 nan 0.000 0.529 84 L N 0.056 121.146 121.223 -0.220 0.000 2.265 84 L HA -0.021 4.320 4.340 0.001 0.000 0.215 84 L C 2.490 179.303 176.870 -0.096 0.000 1.117 84 L CA 1.377 56.153 54.840 -0.108 0.000 0.782 84 L CB -0.529 41.471 42.059 -0.098 0.000 0.914 84 L HN 0.789 nan 8.230 nan 0.000 0.441 85 E N 0.006 120.122 120.200 -0.140 0.000 2.445 85 E HA 0.179 4.530 4.350 0.001 0.000 0.189 85 E C 1.004 177.531 176.600 -0.122 0.000 1.069 85 E CA 0.435 56.760 56.400 -0.125 0.000 0.871 85 E CB 0.201 29.808 29.700 -0.154 0.000 0.991 85 E HN 0.381 nan 8.360 nan 0.000 0.481 86 A N 1.286 124.050 122.820 -0.094 0.000 2.872 86 A HA -0.270 4.051 4.320 0.001 0.000 0.273 86 A C -0.030 177.412 177.584 -0.237 0.000 1.442 86 A CA 1.164 53.165 52.037 -0.060 0.000 0.801 86 A CB -1.914 17.087 19.000 0.000 0.000 1.031 86 A HN 0.225 nan 8.150 nan 0.000 0.582 87 K N -1.008 119.217 120.400 -0.292 0.000 2.118 87 K HA 0.690 5.011 4.320 0.001 0.000 0.254 87 K C 1.041 177.418 176.600 -0.372 0.000 0.961 87 K CA -0.641 55.420 56.287 -0.376 0.000 0.876 87 K CB 0.883 33.113 32.500 -0.450 0.000 1.077 87 K HN 0.232 nan 8.250 nan 0.000 0.440 88 L N 2.021 123.062 121.223 -0.303 0.000 2.599 88 L HA 0.141 4.482 4.340 0.001 0.000 0.230 88 L C -0.199 176.745 176.870 0.125 0.000 1.141 88 L CA 0.225 54.990 54.840 -0.124 0.000 0.877 88 L CB -0.471 41.548 42.059 -0.067 0.000 1.009 88 L HN 0.575 nan 8.230 nan 0.000 0.447 89 F N -2.836 117.046 119.950 -0.113 0.000 2.725 89 F HA 0.507 5.035 4.527 0.002 0.000 0.309 89 F C -0.932 174.792 175.800 -0.126 0.000 1.132 89 F CA -1.443 56.521 58.000 -0.060 0.000 0.957 89 F CB 1.083 40.052 39.000 -0.052 0.000 1.286 89 F HN -0.384 nan 8.300 nan 0.000 0.440 90 Q N 2.524 122.288 119.800 -0.060 0.000 2.340 90 Q HA 0.397 4.738 4.340 0.001 0.000 0.259 90 Q C -1.137 174.759 176.000 -0.173 0.000 0.964 90 Q CA -0.470 55.150 55.803 -0.305 0.000 0.900 90 Q CB 1.683 30.184 28.738 -0.394 0.000 1.228 90 Q HN 0.666 nan 8.270 nan 0.000 0.449 91 Q N 3.854 123.509 119.800 -0.242 0.000 2.296 91 Q HA 0.455 4.796 4.340 0.001 0.000 0.257 91 Q C -1.361 174.494 176.000 -0.242 0.000 0.942 91 Q CA 0.008 55.758 55.803 -0.088 0.000 0.939 91 Q CB 0.568 29.308 28.738 0.003 0.000 1.198 91 Q HN 0.803 nan 8.270 nan 0.000 0.429 92 L N 2.894 123.907 121.223 -0.348 0.000 2.491 92 L HA 0.456 4.796 4.340 0.001 0.000 0.264 92 L C 1.448 178.184 176.870 -0.223 0.000 1.053 92 L CA -0.881 53.707 54.840 -0.420 0.000 0.858 92 L CB 0.429 41.986 42.059 -0.837 0.000 1.519 92 L HN 0.683 nan 8.230 nan 0.000 0.508 93 K N -0.122 120.219 120.400 -0.098 0.000 2.020 93 K HA -0.199 4.122 4.320 0.001 0.000 0.212 93 K C 1.462 178.212 176.600 0.251 0.000 1.050 93 K CA 2.099 58.437 56.287 0.084 0.000 0.929 93 K CB -0.006 32.590 32.500 0.161 0.000 0.714 93 K HN 0.785 nan 8.250 nan 0.000 0.443 94 H N -2.249 116.885 119.070 0.106 0.000 3.058 94 H HA 0.208 4.765 4.556 0.001 0.000 0.266 94 H C -0.293 175.321 175.328 0.476 0.000 1.135 94 H CA -0.628 55.624 56.048 0.340 0.000 1.174 94 H CB -0.297 29.695 29.762 0.383 0.000 1.581 94 H HN 0.174 nan 8.280 nan 0.000 0.553 95 F N -0.284 119.613 119.950 -0.089 0.000 2.741 95 F HA 0.728 5.256 4.527 0.001 0.000 0.313 95 F C -1.565 174.197 175.800 -0.062 0.000 1.153 95 F CA -1.443 56.487 58.000 -0.115 0.000 0.931 95 F CB 1.656 40.410 39.000 -0.411 0.000 1.335 95 F HN -0.285 nan 8.300 nan 0.000 0.460 96 K N 1.702 122.180 120.400 0.129 0.000 2.259 96 K HA 0.719 5.040 4.320 0.001 0.000 0.249 96 K C -1.356 175.357 176.600 0.188 0.000 0.942 96 K CA -0.811 55.530 56.287 0.090 0.000 0.816 96 K CB 2.705 35.254 32.500 0.081 0.000 1.155 96 K HN 0.609 nan 8.250 nan 0.000 0.428 97 I N 3.571 124.230 120.570 0.149 0.000 2.433 97 I HA 0.360 4.530 4.170 0.001 0.000 0.292 97 I C -0.635 175.596 176.117 0.189 0.000 1.001 97 I CA -0.911 60.489 61.300 0.167 0.000 1.119 97 I CB 1.362 39.457 38.000 0.158 0.000 1.289 97 I HN 0.327 nan 8.210 nan 0.000 0.438 98 I N 5.463 126.107 120.570 0.122 0.000 2.439 98 I HA 0.497 4.668 4.170 0.001 0.000 0.285 98 I C 0.053 176.137 176.117 -0.055 0.000 1.021 98 I CA -0.472 60.868 61.300 0.068 0.000 1.091 98 I CB 1.562 39.623 38.000 0.101 0.000 1.242 98 I HN 0.532 nan 8.210 nan 0.000 0.439 99 A N 6.910 129.613 122.820 -0.194 0.000 2.317 99 A HA 0.836 5.157 4.320 0.001 0.000 0.327 99 A C -1.542 175.903 177.584 -0.231 0.000 1.178 99 A CA -0.281 51.602 52.037 -0.256 0.000 0.817 99 A CB 0.900 19.499 19.000 -0.669 0.000 1.189 99 A HN 0.586 nan 8.150 nan 0.000 0.489 100 Y N 1.583 121.999 120.300 0.195 0.000 2.576 100 Y HA 0.546 5.097 4.550 0.002 0.000 0.346 100 Y C -2.244 173.844 175.900 0.314 0.000 1.018 100 Y CA -2.380 55.882 58.100 0.269 0.000 1.050 100 Y CB 2.287 40.922 38.460 0.292 0.000 1.280 100 Y HN 0.491 nan 8.280 nan 0.000 0.474 101 P HA 0.042 nan 4.420 nan 0.000 0.275 101 P C -0.703 176.759 177.300 0.269 0.000 1.227 101 P CA 0.113 63.329 63.100 0.193 0.000 0.781 101 P CB 0.785 32.545 31.700 0.100 0.000 0.906 102 F N 4.678 124.636 119.950 0.014 0.000 2.464 102 F HA 0.167 4.695 4.527 0.001 0.000 0.353 102 F C 0.373 176.149 175.800 -0.039 0.000 1.191 102 F CA -1.098 56.926 58.000 0.041 0.000 1.147 102 F CB 0.059 39.100 39.000 0.069 0.000 1.294 102 F HN 0.141 nan 8.300 nan 0.000 0.583 103 I N 2.251 122.897 120.570 0.126 0.000 2.750 103 I HA 0.477 4.647 4.170 0.001 0.000 0.308 103 I C -1.098 174.947 176.117 -0.121 0.000 1.016 103 I CA -0.900 60.358 61.300 -0.071 0.000 1.098 103 I CB 1.577 39.509 38.000 -0.114 0.000 1.279 103 I HN 0.408 nan 8.210 nan 0.000 0.454 104 H N 3.128 122.076 119.070 -0.204 0.000 2.529 104 H HA 0.914 5.470 4.556 0.001 0.000 0.348 104 H C -1.472 173.772 175.328 -0.139 0.000 1.079 104 H CA -0.459 55.475 56.048 -0.189 0.000 1.198 104 H CB 1.585 31.226 29.762 -0.201 0.000 1.521 104 H HN 1.089 nan 8.280 nan 0.000 0.514 105 A N 6.018 128.280 122.820 -0.930 0.000 2.517 105 A HA 0.486 4.807 4.320 0.001 0.000 0.297 105 A C -3.027 174.179 177.584 -0.629 0.000 1.050 105 A CA -1.568 50.084 52.037 -0.642 0.000 0.694 105 A CB 1.336 20.148 19.000 -0.313 0.000 1.277 105 A HN 0.627 nan 8.150 nan 0.000 0.400 106 P HA 0.272 nan 4.420 nan 0.000 0.278 106 P C -0.705 176.510 177.300 -0.142 0.000 1.238 106 P CA -0.144 62.844 63.100 -0.186 0.000 0.794 106 P CB 0.953 32.617 31.700 -0.060 0.000 0.955 107 N N 0.054 118.688 118.700 -0.109 0.000 2.448 107 N HA 0.215 4.955 4.740 0.001 0.000 0.274 107 N C 1.517 176.943 175.510 -0.139 0.000 1.239 107 N CA -0.444 52.509 53.050 -0.161 0.000 0.982 107 N CB -0.876 37.478 38.487 -0.223 0.000 1.199 107 N HN 0.378 nan 8.380 nan 0.000 0.576 108 G N -1.399 107.257 108.800 -0.240 0.000 2.498 108 G HA2 -0.124 3.837 3.960 0.001 0.000 0.219 108 G HA3 -0.124 3.837 3.960 0.001 0.000 0.219 108 G C 0.748 175.622 174.900 -0.043 0.000 1.119 108 G CA 0.193 45.212 45.100 -0.134 0.000 0.766 108 G HN 0.518 nan 8.290 nan 0.000 0.552 109 F N 0.775 120.686 119.950 -0.065 0.000 2.094 109 F HA -0.032 4.496 4.527 0.002 0.000 0.291 109 F C 3.100 178.895 175.800 -0.007 0.000 1.109 109 F CA 1.132 59.101 58.000 -0.051 0.000 1.221 109 F CB -0.434 38.519 39.000 -0.079 0.000 1.014 109 F HN 0.021 nan 8.300 nan 0.000 0.473 110 T N -1.181 113.489 114.554 0.194 0.000 2.684 110 T HA -0.279 4.072 4.350 0.001 0.000 0.267 110 T C 0.836 175.587 174.700 0.085 0.000 1.036 110 T CA 1.164 63.331 62.100 0.111 0.000 1.148 110 T CB -0.302 68.611 68.868 0.076 0.000 0.863 110 T HN 0.137 nan 8.240 nan 0.000 0.436 111 Q N 1.426 121.265 119.800 0.065 0.000 2.347 111 Q HA 0.216 4.557 4.340 0.001 0.000 0.265 111 Q C -1.341 174.702 176.000 0.071 0.000 1.024 111 Q CA -0.698 55.140 55.803 0.057 0.000 0.731 111 Q CB 0.689 29.441 28.738 0.023 0.000 1.245 111 Q HN 0.189 nan 8.270 nan 0.000 0.472 112 N N 3.725 122.497 118.700 0.119 0.000 2.454 112 N HA 0.067 4.808 4.740 0.001 0.000 0.254 112 N C -0.110 175.461 175.510 0.102 0.000 1.228 112 N CA 0.391 53.544 53.050 0.171 0.000 0.900 112 N CB 0.644 39.275 38.487 0.240 0.000 1.089 112 N HN 0.600 nan 8.380 nan 0.000 0.449 113 L N 1.284 122.513 121.223 0.009 0.000 2.456 113 L HA 0.056 4.397 4.340 0.001 0.000 0.272 113 L C 1.559 178.466 176.870 0.062 0.000 1.189 113 L CA -0.216 54.505 54.840 -0.197 0.000 0.846 113 L CB -0.017 41.486 42.059 -0.927 0.000 1.111 113 L HN 0.603 nan 8.230 nan 0.000 0.475 114 T N -0.766 113.818 114.554 0.049 0.000 2.816 114 T HA 0.201 4.551 4.350 0.001 0.000 0.282 114 T C 1.339 176.209 174.700 0.283 0.000 0.993 114 T CA -0.223 61.969 62.100 0.153 0.000 0.994 114 T CB 1.410 70.311 68.868 0.054 0.000 1.025 114 T HN 0.692 nan 8.240 nan 0.000 0.529 115 G N -0.077 108.852 108.800 0.215 0.000 2.440 115 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 115 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 115 G C 1.409 176.314 174.900 0.008 0.000 1.154 115 G CA 0.972 46.092 45.100 0.033 0.000 0.767 115 G HN 0.855 nan 8.290 nan 0.000 0.552 116 K N 0.102 120.482 120.400 -0.033 0.000 2.063 116 K HA -0.135 4.186 4.320 0.001 0.000 0.208 116 K C 2.606 179.198 176.600 -0.012 0.000 1.048 116 K CA 1.551 57.815 56.287 -0.038 0.000 0.928 116 K CB -0.170 32.303 32.500 -0.046 0.000 0.713 116 K HN 0.392 nan 8.250 nan 0.000 0.442 117 Q N -1.062 118.726 119.800 -0.019 0.000 2.167 117 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 117 Q C 1.754 177.697 176.000 -0.095 0.000 0.970 117 Q CA 1.569 57.313 55.803 -0.097 0.000 0.855 117 Q CB -0.098 28.540 28.738 -0.167 0.000 0.911 117 Q HN 0.438 nan 8.270 nan 0.000 0.438 118 W N 1.317 122.619 121.300 0.004 0.000 2.381 118 W HA -0.112 4.549 4.660 0.002 0.000 0.301 118 W C 2.114 178.625 176.519 -0.014 0.000 1.205 118 W CA 0.750 58.109 57.345 0.023 0.000 1.285 118 W CB 0.169 29.725 29.460 0.160 0.000 1.133 118 W HN 0.021 nan 8.180 nan 0.000 0.521 119 K N 0.033 120.555 120.400 0.204 0.000 2.057 119 K HA -0.263 4.058 4.320 0.001 0.000 0.207 119 K C 1.990 178.562 176.600 -0.047 0.000 1.049 119 K CA 1.652 57.964 56.287 0.043 0.000 0.931 119 K CB -0.487 32.017 32.500 0.007 0.000 0.714 119 K HN 0.219 nan 8.250 nan 0.000 0.440 120 Q N 1.012 120.784 119.800 -0.046 0.000 2.124 120 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 120 Q C 2.163 178.106 176.000 -0.094 0.000 0.977 120 Q CA 1.140 56.893 55.803 -0.083 0.000 0.850 120 Q CB -0.022 28.657 28.738 -0.098 0.000 0.901 120 Q HN 0.208 nan 8.270 nan 0.000 0.429 121 L N 0.268 121.446 121.223 -0.076 0.000 2.046 121 L HA -0.000 4.341 4.340 0.001 0.000 0.208 121 L C 2.100 178.944 176.870 -0.044 0.000 1.077 121 L CA 2.377 57.194 54.840 -0.037 0.000 0.747 121 L CB -0.964 41.079 42.059 -0.028 0.000 0.896 121 L HN 0.261 nan 8.230 nan 0.000 0.432 122 G N -0.705 107.922 108.800 -0.288 0.000 2.418 122 G HA2 -0.326 3.635 3.960 0.001 0.000 0.217 122 G HA3 -0.326 3.635 3.960 0.001 0.000 0.217 122 G C 1.697 176.412 174.900 -0.310 0.000 1.158 122 G CA 0.840 45.434 45.100 -0.844 0.000 0.771 122 G HN 0.462 nan 8.290 nan 0.000 0.545 123 K N 0.080 120.356 120.400 -0.206 0.000 2.063 123 K HA -0.057 4.264 4.320 0.001 0.000 0.208 123 K C 2.510 179.049 176.600 -0.102 0.000 1.048 123 K CA 1.442 57.643 56.287 -0.143 0.000 0.928 123 K CB -0.252 32.183 32.500 -0.109 0.000 0.713 123 K HN 0.197 nan 8.250 nan 0.000 0.442 124 V N 1.355 121.225 119.914 -0.074 0.000 2.358 124 V HA -0.210 3.911 4.120 0.001 0.000 0.246 124 V C 2.253 178.342 176.094 -0.010 0.000 1.047 124 V CA 1.231 63.509 62.300 -0.036 0.000 1.035 124 V CB -0.334 31.469 31.823 -0.033 0.000 0.658 124 V HN 0.326 nan 8.190 nan 0.000 0.452 125 L N 0.241 121.472 121.223 0.013 0.000 2.141 125 L HA -0.073 4.268 4.340 0.001 0.000 0.209 125 L C 2.478 179.287 176.870 -0.102 0.000 1.094 125 L CA 1.792 56.620 54.840 -0.021 0.000 0.763 125 L CB -0.693 41.429 42.059 0.105 0.000 0.908 125 L HN 0.223 nan 8.230 nan 0.000 0.437 126 R N -0.646 119.830 120.500 -0.040 0.000 2.092 126 R HA -0.122 4.219 4.340 0.001 0.000 0.231 126 R C 2.217 178.451 176.300 -0.111 0.000 1.119 126 R CA 1.554 57.486 56.100 -0.279 0.000 0.970 126 R CB -0.390 29.554 30.300 -0.594 0.000 0.864 126 R HN 0.495 nan 8.270 nan 0.000 0.440 127 Q N -0.301 119.455 119.800 -0.073 0.000 2.096 127 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 127 Q C 2.114 178.135 176.000 0.034 0.000 0.982 127 Q CA 1.956 57.746 55.803 -0.021 0.000 0.850 127 Q CB -0.146 28.582 28.738 -0.017 0.000 0.901 127 Q HN 0.400 nan 8.270 nan 0.000 0.422 128 I N -0.424 120.175 120.570 0.048 0.000 2.202 128 I HA -0.290 3.880 4.170 0.001 0.000 0.242 128 I C 1.914 178.173 176.117 0.237 0.000 1.091 128 I CA 1.355 62.732 61.300 0.128 0.000 1.368 128 I CB -0.321 37.791 38.000 0.187 0.000 1.058 128 I HN 0.295 nan 8.210 nan 0.000 0.410 129 H N 0.042 119.219 119.070 0.177 0.000 2.489 129 H HA -0.088 4.468 4.556 0.001 0.000 0.293 129 H C 1.338 176.737 175.328 0.119 0.000 1.066 129 H CA 0.464 56.618 56.048 0.178 0.000 1.305 129 H CB 0.227 30.137 29.762 0.247 0.000 1.386 129 H HN 0.263 nan 8.280 nan 0.000 0.551 130 E N 0.782 121.096 120.200 0.190 0.000 2.479 130 E HA 0.039 4.390 4.350 0.001 0.000 0.193 130 E C 0.142 176.795 176.600 0.088 0.000 1.049 130 E CA 0.150 56.613 56.400 0.106 0.000 0.870 130 E CB 0.346 30.071 29.700 0.042 0.000 0.944 130 E HN 0.231 nan 8.360 nan 0.000 0.492 131 T N 1.552 116.169 114.554 0.106 0.000 2.794 131 T HA 0.162 4.512 4.350 0.001 0.000 0.296 131 T C 0.314 175.064 174.700 0.083 0.000 0.949 131 T CA 0.001 62.150 62.100 0.081 0.000 1.101 131 T CB 0.938 69.854 68.868 0.079 0.000 0.905 131 T HN -0.138 nan 8.240 nan 0.000 0.516 132 S N 2.816 118.554 115.700 0.063 0.000 2.510 132 S HA 0.225 4.696 4.470 0.001 0.000 0.279 132 S C 0.248 174.885 174.600 0.062 0.000 1.284 132 S CA -0.706 57.531 58.200 0.061 0.000 1.059 132 S CB 0.334 63.562 63.200 0.047 0.000 0.901 132 S HN 0.484 nan 8.310 nan 0.000 0.491 133 V N 6.964 126.920 119.914 0.071 0.000 2.350 133 V HA 0.292 4.413 4.120 0.001 0.000 0.276 133 V C -2.180 173.950 176.094 0.060 0.000 1.028 133 V CA -2.139 60.203 62.300 0.070 0.000 0.860 133 V CB 0.922 32.797 31.823 0.087 0.000 0.990 133 V HN 0.613 nan 8.190 nan 0.000 0.453 134 P HA 0.148 nan 4.420 nan 0.000 0.267 134 P C 1.151 178.480 177.300 0.049 0.000 1.200 134 P CA -0.209 62.919 63.100 0.045 0.000 0.772 134 P CB 0.586 32.311 31.700 0.041 0.000 0.855 135 I N 1.611 122.207 120.570 0.044 0.000 2.248 135 I HA -0.243 3.928 4.170 0.001 0.000 0.248 135 I C 2.136 178.281 176.117 0.046 0.000 1.107 135 I CA 2.187 63.514 61.300 0.044 0.000 1.373 135 I CB -1.769 36.253 38.000 0.037 0.000 1.055 135 I HN 0.403 nan 8.210 nan 0.000 0.418 136 S N 1.048 116.774 115.700 0.043 0.000 2.383 136 S HA -0.150 4.321 4.470 0.001 0.000 0.229 136 S C 2.022 176.653 174.600 0.051 0.000 1.030 136 S CA 1.134 59.360 58.200 0.045 0.000 1.002 136 S CB -0.829 62.396 63.200 0.041 0.000 0.829 136 S HN 0.475 nan 8.310 nan 0.000 0.467 137 I N 1.474 122.076 120.570 0.054 0.000 2.406 137 I HA -0.099 4.072 4.170 0.001 0.000 0.249 137 I C 2.946 179.104 176.117 0.068 0.000 1.122 137 I CA 0.879 62.216 61.300 0.060 0.000 1.431 137 I CB -0.423 37.612 38.000 0.060 0.000 1.087 137 I HN 0.335 nan 8.210 nan 0.000 0.424 138 Q N 0.623 120.464 119.800 0.069 0.000 2.135 138 Q HA -0.276 4.065 4.340 0.001 0.000 0.204 138 Q C 2.089 178.134 176.000 0.075 0.000 0.981 138 Q CA 1.483 57.334 55.803 0.079 0.000 0.856 138 Q CB -0.156 28.626 28.738 0.075 0.000 0.902 138 Q HN 0.593 nan 8.270 nan 0.000 0.425 139 Q N -0.303 119.535 119.800 0.064 0.000 2.364 139 Q HA -0.123 4.218 4.340 0.001 0.000 0.207 139 Q C 1.674 177.711 176.000 0.062 0.000 0.970 139 Q CA 0.673 56.511 55.803 0.059 0.000 0.888 139 Q CB 0.275 29.043 28.738 0.051 0.000 0.951 139 Q HN 0.326 nan 8.270 nan 0.000 0.469 140 Q N -0.350 119.489 119.800 0.065 0.000 2.408 140 Q HA 0.138 4.479 4.340 0.001 0.000 0.205 140 Q C 0.288 176.332 176.000 0.072 0.000 0.919 140 Q CA 0.329 56.172 55.803 0.066 0.000 0.932 140 Q CB 0.556 29.333 28.738 0.064 0.000 1.058 140 Q HN 0.347 nan 8.270 nan 0.000 0.517 141 L N 2.949 124.221 121.223 0.080 0.000 2.350 141 L HA 0.255 4.596 4.340 0.001 0.000 0.275 141 L C 0.696 177.620 176.870 0.090 0.000 1.099 141 L CA -0.599 54.294 54.840 0.089 0.000 0.808 141 L CB 0.790 42.910 42.059 0.102 0.000 1.149 141 L HN 0.047 nan 8.230 nan 0.000 0.442 142 R N 1.786 122.337 120.500 0.085 0.000 2.594 142 R HA 0.343 4.684 4.340 0.001 0.000 0.272 142 R C -0.963 175.398 176.300 0.101 0.000 1.074 142 R CA -0.649 55.502 56.100 0.085 0.000 1.105 142 R CB 0.576 30.921 30.300 0.076 0.000 1.008 142 R HN 0.283 nan 8.270 nan 0.000 0.472 143 K N 1.361 121.832 120.400 0.118 0.000 2.164 143 K HA 0.137 4.457 4.320 0.001 0.000 0.258 143 K C -0.887 175.789 176.600 0.126 0.000 0.951 143 K CA -0.879 55.512 56.287 0.174 0.000 0.844 143 K CB 1.611 34.246 32.500 0.226 0.000 1.099 143 K HN 0.588 nan 8.250 nan 0.000 0.435 144 E N 2.608 122.845 120.200 0.061 0.000 2.366 144 E HA 0.033 4.384 4.350 0.001 0.000 0.266 144 E C 0.089 176.682 176.600 -0.011 0.000 1.015 144 E CA 0.410 56.746 56.400 -0.107 0.000 0.906 144 E CB 0.078 29.529 29.700 -0.415 0.000 0.979 144 E HN 0.579 nan 8.360 nan 0.000 0.443 145 I N 1.281 121.821 120.570 -0.050 0.000 4.102 145 I HA 0.259 4.429 4.170 0.001 0.000 0.325 145 I C -0.617 175.582 176.117 0.137 0.000 1.471 145 I CA -0.681 60.668 61.300 0.082 0.000 1.133 145 I CB -0.065 37.999 38.000 0.108 0.000 1.184 145 I HN 0.428 nan 8.210 nan 0.000 0.451 146 Y N 0.904 121.272 120.300 0.113 0.000 3.305 146 Y HA -0.261 4.289 4.550 0.001 0.000 0.212 146 Y C 1.132 177.105 175.900 0.121 0.000 1.248 146 Y CA 0.807 58.955 58.100 0.080 0.000 1.359 146 Y CB -2.476 35.928 38.460 -0.094 0.000 1.407 146 Y HN 0.526 nan 8.280 nan 0.000 0.572 147 S N 2.018 117.837 115.700 0.200 0.000 2.558 147 S HA 0.110 4.580 4.470 0.001 0.000 0.293 147 S C -0.363 174.332 174.600 0.158 0.000 1.292 147 S CA -0.433 57.852 58.200 0.142 0.000 1.063 147 S CB 0.859 64.114 63.200 0.092 0.000 0.831 147 S HN 0.347 nan 8.310 nan 0.000 0.499 148 P HA 0.117 nan 4.420 nan 0.000 0.261 148 P C 0.986 178.270 177.300 -0.028 0.000 1.268 148 P CA -0.064 63.078 63.100 0.070 0.000 0.833 148 P CB 0.159 31.887 31.700 0.047 0.000 1.231 149 K N 0.642 120.948 120.400 -0.158 0.000 2.032 149 K HA -0.193 4.128 4.320 0.001 0.000 0.218 149 K C 1.624 177.969 176.600 -0.425 0.000 1.054 149 K CA 2.248 58.291 56.287 -0.408 0.000 0.941 149 K CB -0.622 31.429 32.500 -0.749 0.000 0.720 149 K HN 0.111 nan 8.250 nan 0.000 0.449 150 W N 0.445 121.749 121.300 0.007 0.000 2.418 150 W HA 0.011 4.672 4.660 0.002 0.000 0.292 150 W C 2.396 178.884 176.519 -0.052 0.000 1.213 150 W CA 0.458 57.794 57.345 -0.016 0.000 1.283 150 W CB -0.143 29.331 29.460 0.022 0.000 1.119 150 W HN 0.068 nan 8.180 nan 0.000 0.542 151 R N 0.755 121.356 120.500 0.169 0.000 2.096 151 R HA -0.147 4.194 4.340 0.001 0.000 0.235 151 R C 1.846 178.120 176.300 -0.042 0.000 1.127 151 R CA 1.733 57.880 56.100 0.077 0.000 0.968 151 R CB -0.470 29.890 30.300 0.100 0.000 0.861 151 R HN 0.360 nan 8.270 nan 0.000 0.440 152 E N 0.559 120.718 120.200 -0.068 0.000 2.072 152 E HA -0.166 4.185 4.350 0.001 0.000 0.191 152 E C 2.046 178.523 176.600 -0.205 0.000 0.985 152 E CA 1.039 57.366 56.400 -0.122 0.000 0.801 152 E CB -0.119 29.517 29.700 -0.107 0.000 0.750 152 E HN 0.317 nan 8.360 nan 0.000 0.452 153 I N 0.801 121.241 120.570 -0.217 0.000 2.226 153 I HA -0.259 3.912 4.170 0.001 0.000 0.245 153 I C 2.312 177.997 176.117 -0.721 0.000 1.100 153 I CA 0.847 61.945 61.300 -0.337 0.000 1.374 153 I CB -0.145 37.736 38.000 -0.198 0.000 1.057 153 I HN -0.010 nan 8.210 nan 0.000 0.413 154 V N 0.677 120.250 119.914 -0.568 0.000 2.515 154 V HA -0.228 3.893 4.120 0.001 0.000 0.250 154 V C 2.468 178.121 176.094 -0.734 0.000 1.058 154 V CA 1.664 63.566 62.300 -0.663 0.000 1.064 154 V CB -0.781 30.959 31.823 -0.139 0.000 0.675 154 V HN 0.375 nan 8.190 nan 0.000 0.461 155 R N 0.814 120.898 120.500 -0.693 0.000 2.115 155 R HA -0.110 4.231 4.340 0.001 0.000 0.230 155 R C 2.540 178.473 176.300 -0.612 0.000 1.111 155 R CA 1.516 57.008 56.100 -1.014 0.000 0.976 155 R CB -0.500 29.542 30.300 -0.430 0.000 0.870 155 R HN 0.697 nan 8.270 nan 0.000 0.445 156 S N 0.306 115.793 115.700 -0.355 0.000 2.442 156 S HA -0.089 4.382 4.470 0.001 0.000 0.236 156 S C 1.619 176.267 174.600 0.079 0.000 1.007 156 S CA 0.736 58.871 58.200 -0.108 0.000 0.965 156 S CB -0.286 62.877 63.200 -0.063 0.000 0.773 156 S HN 0.126 nan 8.310 nan 0.000 0.504 157 F N 1.351 121.224 119.950 -0.128 0.000 2.259 157 F HA 0.197 4.724 4.527 0.000 0.000 0.298 157 F C 2.154 177.929 175.800 -0.041 0.000 1.088 157 F CA -0.696 57.252 58.000 -0.086 0.000 1.358 157 F CB -1.601 37.357 39.000 -0.070 0.000 1.040 157 F HN 0.250 nan 8.300 nan 0.000 0.505 158 Y N 0.579 120.976 120.300 0.163 0.000 2.062 158 Y HA -0.363 4.188 4.550 0.002 0.000 0.276 158 Y C 2.213 178.160 175.900 0.078 0.000 1.189 158 Y CA 1.070 59.253 58.100 0.137 0.000 1.130 158 Y CB -0.588 37.990 38.460 0.196 0.000 0.959 158 Y HN 0.027 nan 8.280 nan 0.000 0.499 159 N N -0.074 118.776 118.700 0.249 0.000 2.457 159 N HA -0.096 4.645 4.740 0.001 0.000 0.180 159 N C 1.365 176.924 175.510 0.083 0.000 1.050 159 N CA 0.842 53.980 53.050 0.147 0.000 0.906 159 N CB -0.225 38.337 38.487 0.125 0.000 0.968 159 N HN 0.563 nan 8.380 nan 0.000 0.445 160 Q N -0.062 119.776 119.800 0.063 0.000 2.435 160 Q HA 0.121 4.462 4.340 0.001 0.000 0.207 160 Q C 1.009 176.975 176.000 -0.056 0.000 0.956 160 Q CA 0.309 56.113 55.803 0.001 0.000 0.917 160 Q CB 0.279 29.010 28.738 -0.011 0.000 0.997 160 Q HN 0.261 nan 8.270 nan 0.000 0.497 161 I N 1.082 121.605 120.570 -0.079 0.000 3.083 161 I HA -0.082 4.089 4.170 0.001 0.000 0.273 161 I C 0.988 177.086 176.117 -0.032 0.000 1.297 161 I CA 0.645 61.871 61.300 -0.123 0.000 1.452 161 I CB -1.112 36.790 38.000 -0.163 0.000 1.078 161 I HN 0.190 nan 8.210 nan 0.000 0.484 162 E N 1.091 121.298 120.200 0.012 0.000 2.392 162 E HA -0.011 4.340 4.350 0.001 0.000 0.259 162 E C -0.293 176.354 176.600 0.079 0.000 1.108 162 E CA -0.414 56.025 56.400 0.064 0.000 0.916 162 E CB 0.360 30.107 29.700 0.078 0.000 0.989 162 E HN 0.062 nan 8.360 nan 0.000 0.432 163 F N 2.737 122.679 119.950 -0.013 0.000 2.629 163 F HA 0.102 4.630 4.527 0.000 0.000 0.377 163 F C -0.024 175.768 175.800 -0.013 0.000 1.101 163 F CA 0.815 58.807 58.000 -0.014 0.000 1.301 163 F CB 0.522 39.516 39.000 -0.009 0.000 1.062 163 F HN 0.308 nan 8.300 nan 0.000 0.583 164 D N 4.875 124.953 120.400 -0.536 0.000 2.736 164 D HA 0.097 4.738 4.640 0.001 0.000 0.243 164 D C 0.297 176.295 176.300 -0.502 0.000 1.304 164 D CA -0.590 53.241 54.000 -0.281 0.000 0.934 164 D CB 0.762 41.456 40.800 -0.176 0.000 1.382 164 D HN 0.621 nan 8.370 nan 0.000 0.571 165 N N 1.265 119.858 118.700 -0.179 0.000 2.430 165 N HA -0.198 4.543 4.740 0.001 0.000 0.186 165 N C 1.079 176.524 175.510 -0.109 0.000 1.032 165 N CA 1.412 54.411 53.050 -0.084 0.000 0.893 165 N CB -0.124 38.452 38.487 0.148 0.000 0.957 165 N HN 0.189 nan 8.380 nan 0.000 0.442 166 S N -2.014 113.620 115.700 -0.111 0.000 2.575 166 S HA 0.093 4.563 4.470 0.001 0.000 0.215 166 S C -0.084 174.446 174.600 -0.117 0.000 0.966 166 S CA -0.670 57.478 58.200 -0.087 0.000 0.911 166 S CB -0.170 62.995 63.200 -0.058 0.000 0.780 166 S HN 0.041 nan 8.310 nan 0.000 0.514 167 D N 4.059 124.353 120.400 -0.177 0.000 2.443 167 D HA 0.211 4.851 4.640 0.001 0.000 0.239 167 D C 0.219 176.437 176.300 -0.137 0.000 1.136 167 D CA 0.227 54.124 54.000 -0.172 0.000 0.879 167 D CB 0.703 41.365 40.800 -0.230 0.000 1.195 167 D HN 0.545 nan 8.370 nan 0.000 0.443 168 D N 0.250 120.581 120.400 -0.116 0.000 2.478 168 D HA 0.050 4.691 4.640 0.001 0.000 0.269 168 D C 0.958 177.202 176.300 -0.093 0.000 1.232 168 D CA -0.565 53.380 54.000 -0.091 0.000 1.059 168 D CB 0.892 41.645 40.800 -0.078 0.000 1.104 168 D HN 0.195 nan 8.370 nan 0.000 0.566 169 K N -0.736 119.624 120.400 -0.068 0.000 2.044 169 K HA -0.138 4.183 4.320 0.001 0.000 0.210 169 K C 2.096 178.648 176.600 -0.079 0.000 1.049 169 K CA 1.214 57.470 56.287 -0.053 0.000 0.927 169 K CB -0.255 32.231 32.500 -0.023 0.000 0.713 169 K HN 0.449 nan 8.250 nan 0.000 0.443 170 L N 0.148 121.307 121.223 -0.107 0.000 2.056 170 L HA -0.162 4.179 4.340 0.001 0.000 0.207 170 L C 2.455 179.157 176.870 -0.279 0.000 1.078 170 L CA 1.469 56.191 54.840 -0.197 0.000 0.749 170 L CB -0.523 41.431 42.059 -0.174 0.000 0.901 170 L HN 0.296 nan 8.230 nan 0.000 0.433 171 T N -0.145 114.288 114.554 -0.202 0.000 2.746 171 T HA -0.166 4.185 4.350 0.001 0.000 0.267 171 T C 1.966 176.591 174.700 -0.125 0.000 1.039 171 T CA 1.333 63.330 62.100 -0.172 0.000 1.142 171 T CB -0.185 68.588 68.868 -0.157 0.000 0.866 171 T HN 0.445 nan 8.240 nan 0.000 0.444 172 A N 1.301 124.042 122.820 -0.131 0.000 1.930 172 A HA 0.204 4.525 4.320 0.001 0.000 0.217 172 A C 2.616 180.161 177.584 -0.066 0.000 1.175 172 A CA 1.727 53.699 52.037 -0.108 0.000 0.627 172 A CB -0.996 17.941 19.000 -0.104 0.000 0.815 172 A HN 0.499 nan 8.150 nan 0.000 0.443 173 A N -1.161 121.612 122.820 -0.078 0.000 1.930 173 A HA -0.008 4.313 4.320 0.001 0.000 0.217 173 A C 2.025 179.596 177.584 -0.023 0.000 1.175 173 A CA 1.553 53.597 52.037 0.012 0.000 0.627 173 A CB -0.680 18.371 19.000 0.086 0.000 0.815 173 A HN 0.692 nan 8.150 nan 0.000 0.443 174 F N 0.846 120.481 119.950 -0.525 0.000 2.134 174 F HA -0.106 4.422 4.527 0.003 0.000 0.299 174 F C 2.083 177.835 175.800 -0.080 0.000 1.097 174 F CA 2.018 59.726 58.000 -0.486 0.000 1.264 174 F CB -0.213 38.386 39.000 -0.669 0.000 1.001 174 F HN 0.110 nan 8.300 nan 0.000 0.479 175 K N 0.194 120.462 120.400 -0.219 0.000 2.097 175 K HA -0.159 4.162 4.320 0.001 0.000 0.206 175 K C 2.341 178.880 176.600 -0.102 0.000 1.049 175 K CA 1.713 57.864 56.287 -0.227 0.000 0.933 175 K CB -0.442 31.986 32.500 -0.121 0.000 0.717 175 K HN 0.437 nan 8.250 nan 0.000 0.442 176 S N 0.754 116.441 115.700 -0.022 0.000 2.383 176 S HA -0.162 4.309 4.470 0.001 0.000 0.227 176 S C 1.925 176.547 174.600 0.037 0.000 1.026 176 S CA 0.744 58.961 58.200 0.030 0.000 0.981 176 S CB -0.590 62.650 63.200 0.067 0.000 0.818 176 S HN 0.302 nan 8.310 nan 0.000 0.472 177 F N 1.471 121.395 119.950 -0.043 0.000 2.146 177 F HA 0.082 4.609 4.527 0.000 0.000 0.298 177 F C 1.932 177.643 175.800 -0.149 0.000 1.096 177 F CA 1.013 58.981 58.000 -0.054 0.000 1.275 177 F CB -0.492 38.558 39.000 0.083 0.000 1.008 177 F HN 0.239 nan 8.300 nan 0.000 0.480 178 F N 1.066 120.836 119.950 -0.300 0.000 2.102 178 F HA -0.265 4.264 4.527 0.004 0.000 0.298 178 F C 2.625 178.296 175.800 -0.214 0.000 1.105 178 F CA 2.148 59.961 58.000 -0.311 0.000 1.239 178 F CB -0.716 37.993 39.000 -0.486 0.000 0.991 178 F HN 0.022 nan 8.300 nan 0.000 0.474 179 N N 0.314 119.092 118.700 0.130 0.000 2.104 179 N HA -0.245 4.496 4.740 0.001 0.000 0.190 179 N C 1.671 177.137 175.510 -0.074 0.000 1.024 179 N CA 1.794 54.889 53.050 0.074 0.000 0.853 179 N CB -0.210 38.304 38.487 0.044 0.000 1.008 179 N HN 0.518 nan 8.380 nan 0.000 0.424 180 Q N -0.339 119.350 119.800 -0.184 0.000 2.291 180 Q HA 0.047 4.388 4.340 0.001 0.000 0.205 180 Q C 0.403 176.197 176.000 -0.344 0.000 0.970 180 Q CA 0.773 56.425 55.803 -0.252 0.000 0.876 180 Q CB 0.088 28.647 28.738 -0.298 0.000 0.935 180 Q HN 0.384 nan 8.270 nan 0.000 0.455 181 N N -0.383 118.026 118.700 -0.484 0.000 2.338 181 N HA 0.091 4.832 4.740 0.001 0.000 0.251 181 N C 0.444 175.780 175.510 -0.289 0.000 1.199 181 N CA 0.026 52.783 53.050 -0.487 0.000 0.879 181 N CB 0.899 38.796 38.487 -0.983 0.000 1.159 181 N HN 0.006 nan 8.380 nan 0.000 0.514 182 S N 1.212 116.813 115.700 -0.165 0.000 2.370 182 S HA -0.112 4.358 4.470 0.001 0.000 0.226 182 S C 2.067 176.709 174.600 0.069 0.000 1.033 182 S CA 1.496 59.690 58.200 -0.010 0.000 1.011 182 S CB 0.153 63.383 63.200 0.049 0.000 0.852 182 S HN 0.491 nan 8.310 nan 0.000 0.457 183 A N 1.157 123.975 122.820 -0.004 0.000 1.902 183 A HA 0.131 4.451 4.320 0.001 0.000 0.217 183 A C 2.411 180.060 177.584 0.108 0.000 1.181 183 A CA 1.915 53.959 52.037 0.012 0.000 0.623 183 A CB -1.272 17.713 19.000 -0.024 0.000 0.818 183 A HN 0.698 nan 8.150 nan 0.000 0.443 184 A N -0.289 122.630 122.820 0.165 0.000 1.930 184 A HA -0.004 4.317 4.320 0.001 0.000 0.217 184 A C 2.100 179.925 177.584 0.402 0.000 1.175 184 A CA 1.390 53.661 52.037 0.390 0.000 0.627 184 A CB -0.543 18.759 19.000 0.504 0.000 0.815 184 A HN 0.498 nan 8.150 nan 0.000 0.443 185 I N -1.331 119.389 120.570 0.249 0.000 2.252 185 I HA -0.224 3.947 4.170 0.001 0.000 0.245 185 I C 2.434 178.702 176.117 0.251 0.000 1.102 185 I CA 1.172 62.596 61.300 0.206 0.000 1.385 185 I CB -0.536 37.405 38.000 -0.099 0.000 1.064 185 I HN 0.423 nan 8.210 nan 0.000 0.414 186 H N 0.334 119.506 119.070 0.169 0.000 2.389 186 H HA -0.125 4.431 4.556 0.001 0.000 0.299 186 H C 2.366 177.791 175.328 0.161 0.000 1.081 186 H CA 1.287 57.444 56.048 0.181 0.000 1.345 186 H CB -0.005 29.774 29.762 0.029 0.000 1.393 186 H HN 0.273 nan 8.280 nan 0.000 0.520 187 R N 1.032 121.676 120.500 0.241 0.000 2.081 187 R HA -0.110 4.230 4.340 0.001 0.000 0.235 187 R C 2.343 178.790 176.300 0.245 0.000 1.131 187 R CA 0.871 57.051 56.100 0.133 0.000 0.960 187 R CB -0.176 30.079 30.300 -0.074 0.000 0.856 187 R HN 0.196 nan 8.270 nan 0.000 0.436 188 L N 0.029 121.478 121.223 0.377 0.000 2.017 188 L HA -0.188 4.153 4.340 0.001 0.000 0.208 188 L C 2.456 179.483 176.870 0.262 0.000 1.073 188 L CA 1.151 56.234 54.840 0.406 0.000 0.745 188 L CB -0.384 41.829 42.059 0.258 0.000 0.894 188 L HN 0.069 nan 8.230 nan 0.000 0.432 189 V N -0.355 119.687 119.914 0.213 0.000 2.307 189 V HA -0.277 3.843 4.120 0.001 0.000 0.245 189 V C 2.029 178.213 176.094 0.148 0.000 1.045 189 V CA 1.940 64.341 62.300 0.170 0.000 1.024 189 V CB -0.535 31.391 31.823 0.172 0.000 0.651 189 V HN 0.435 nan 8.190 nan 0.000 0.449 190 D N -0.371 120.120 120.400 0.152 0.000 2.219 190 D HA -0.105 4.536 4.640 0.001 0.000 0.205 190 D C 2.233 178.567 176.300 0.057 0.000 0.970 190 D CA 1.523 55.589 54.000 0.111 0.000 0.851 190 D CB -0.261 40.607 40.800 0.113 0.000 0.943 190 D HN 0.390 nan 8.370 nan 0.000 0.488 191 T N -0.391 114.182 114.554 0.031 0.000 2.851 191 T HA -0.107 4.244 4.350 0.001 0.000 0.262 191 T C 2.001 176.664 174.700 -0.062 0.000 1.043 191 T CA 1.228 63.270 62.100 -0.096 0.000 1.140 191 T CB -0.130 68.548 68.868 -0.317 0.000 0.872 191 T HN 0.058 nan 8.240 nan 0.000 0.446 192 S N 0.902 116.621 115.700 0.032 0.000 2.370 192 S HA -0.178 4.293 4.470 0.001 0.000 0.226 192 S C 2.075 176.813 174.600 0.229 0.000 1.033 192 S CA 1.847 60.124 58.200 0.128 0.000 1.011 192 S CB -0.288 62.966 63.200 0.091 0.000 0.852 192 S HN 0.615 nan 8.310 nan 0.000 0.457 193 E N 0.751 121.039 120.200 0.147 0.000 2.031 193 E HA -0.210 4.141 4.350 0.001 0.000 0.193 193 E C 2.251 178.889 176.600 0.064 0.000 0.994 193 E CA 1.314 57.785 56.400 0.119 0.000 0.800 193 E CB -0.319 29.436 29.700 0.092 0.000 0.752 193 E HN 0.536 nan 8.360 nan 0.000 0.447 194 K N 0.441 120.863 120.400 0.036 0.000 2.074 194 K HA -0.189 4.132 4.320 0.001 0.000 0.209 194 K C 2.244 178.829 176.600 -0.024 0.000 1.048 194 K CA 1.532 57.818 56.287 -0.002 0.000 0.926 194 K CB -0.178 32.313 32.500 -0.016 0.000 0.713 194 K HN 0.233 nan 8.250 nan 0.000 0.444 195 L N 0.972 122.195 121.223 0.002 0.000 2.141 195 L HA -0.137 4.204 4.340 0.001 0.000 0.209 195 L C 2.652 179.431 176.870 -0.152 0.000 1.094 195 L CA 1.325 56.152 54.840 -0.021 0.000 0.763 195 L CB -0.534 41.576 42.059 0.085 0.000 0.908 195 L HN 0.350 nan 8.230 nan 0.000 0.437 196 S N -0.222 115.393 115.700 -0.142 0.000 2.402 196 S HA -0.190 4.281 4.470 0.001 0.000 0.229 196 S C 1.910 176.315 174.600 -0.325 0.000 1.021 196 S CA 0.851 58.804 58.200 -0.411 0.000 0.974 196 S CB -0.229 62.869 63.200 -0.170 0.000 0.800 196 S HN 0.375 nan 8.310 nan 0.000 0.484 197 K N 1.177 121.479 120.400 -0.164 0.000 2.217 197 K HA 0.046 4.366 4.320 0.001 0.000 0.202 197 K C 2.590 179.106 176.600 -0.140 0.000 1.051 197 K CA 1.329 57.540 56.287 -0.126 0.000 0.952 197 K CB -0.302 32.160 32.500 -0.064 0.000 0.736 197 K HN 0.591 nan 8.250 nan 0.000 0.453 198 K N 1.029 121.340 120.400 -0.148 0.000 2.365 198 K HA 0.090 4.411 4.320 0.001 0.000 0.197 198 K C 0.812 177.314 176.600 -0.164 0.000 1.042 198 K CA 0.568 56.780 56.287 -0.125 0.000 0.987 198 K CB -0.384 32.061 32.500 -0.092 0.000 0.779 198 K HN 0.086 nan 8.250 nan 0.000 0.484 199 I N 2.421 122.827 120.570 -0.274 0.000 2.352 199 I HA 0.245 4.415 4.170 0.001 0.000 0.290 199 I C 0.760 176.704 176.117 -0.287 0.000 1.036 199 I CA -0.534 60.572 61.300 -0.323 0.000 1.336 199 I CB 1.334 38.977 38.000 -0.595 0.000 1.407 199 I HN 0.480 nan 8.210 nan 0.000 0.497 200 Q N 8.198 127.904 119.800 -0.156 0.000 2.377 200 Q HA 0.412 4.753 4.340 0.001 0.000 0.249 200 Q C -2.446 173.525 176.000 -0.048 0.000 1.005 200 Q CA -1.846 53.899 55.803 -0.098 0.000 0.912 200 Q CB -0.281 28.425 28.738 -0.053 0.000 1.223 200 Q HN 0.430 nan 8.270 nan 0.000 0.459 201 P HA 0.162 nan 4.420 nan 0.000 0.262 201 P C -0.919 176.405 177.300 0.040 0.000 1.182 201 P CA 0.250 63.418 63.100 0.113 0.000 0.761 201 P CB 0.698 32.498 31.700 0.166 0.000 0.795 202 D N 2.415 122.843 120.400 0.047 0.000 2.346 202 D HA 0.215 4.855 4.640 0.001 0.000 0.255 202 D C 1.146 177.321 176.300 -0.208 0.000 1.276 202 D CA -0.460 53.516 54.000 -0.039 0.000 0.941 202 D CB 0.186 41.007 40.800 0.036 0.000 1.199 202 D HN 0.083 nan 8.370 nan 0.000 0.537 203 L N 2.429 123.401 121.223 -0.418 0.000 2.187 203 L HA -0.088 4.253 4.340 0.001 0.000 0.213 203 L C 1.803 178.513 176.870 -0.267 0.000 1.100 203 L CA 2.221 56.657 54.840 -0.672 0.000 0.765 203 L CB -1.023 40.786 42.059 -0.417 0.000 0.904 203 L HN 0.353 nan 8.230 nan 0.000 0.437 204 D N -1.025 119.310 120.400 -0.108 0.000 2.310 204 D HA -0.074 4.566 4.640 0.001 0.000 0.212 204 D C 1.947 178.283 176.300 0.061 0.000 0.965 204 D CA 0.963 54.959 54.000 -0.008 0.000 0.879 204 D CB -0.050 40.752 40.800 0.003 0.000 0.921 204 D HN 0.646 nan 8.370 nan 0.000 0.510 205 K N -0.555 119.907 120.400 0.104 0.000 2.372 205 K HA 0.066 4.386 4.320 0.001 0.000 0.200 205 K C -0.327 176.470 176.600 0.329 0.000 1.022 205 K CA -0.313 56.089 56.287 0.191 0.000 1.125 205 K CB 0.588 33.200 32.500 0.187 0.000 0.855 205 K HN 0.066 nan 8.250 nan 0.000 0.524 206 Y N 1.171 121.521 120.300 0.084 0.000 2.336 206 Y HA 0.142 4.693 4.550 0.002 0.000 0.331 206 Y C 0.694 176.638 175.900 0.073 0.000 1.211 206 Y CA -1.565 56.585 58.100 0.083 0.000 1.346 206 Y CB 0.705 39.215 38.460 0.084 0.000 1.271 206 Y HN -0.205 nan 8.280 nan 0.000 0.538 207 V N 1.332 121.348 119.914 0.171 0.000 3.160 207 V HA 0.568 4.689 4.120 0.001 0.000 0.310 207 V C -1.025 175.143 176.094 0.124 0.000 1.181 207 V CA -1.537 60.842 62.300 0.131 0.000 1.047 207 V CB 1.918 33.786 31.823 0.074 0.000 1.068 207 V HN 0.502 nan 8.190 nan 0.000 0.441 208 L N 2.175 123.504 121.223 0.176 0.000 2.418 208 L HA 0.573 4.914 4.340 0.001 0.000 0.274 208 L C -0.235 176.808 176.870 0.287 0.000 1.135 208 L CA 0.639 55.605 54.840 0.210 0.000 0.870 208 L CB -0.345 41.842 42.059 0.213 0.000 1.154 208 L HN 0.923 nan 8.230 nan 0.000 0.462 209 C N 4.773 124.213 119.300 0.233 0.000 2.561 209 C HA 0.318 4.779 4.460 0.001 0.000 0.319 209 C C 1.550 176.694 174.990 0.258 0.000 1.198 209 C CA -0.642 58.531 59.018 0.257 0.000 1.665 209 C CB 1.382 29.172 27.740 0.083 0.000 2.258 209 C HN 0.942 nan 8.230 nan 0.000 0.493 210 H N 2.062 121.200 119.070 0.113 0.000 2.326 210 H HA -0.093 4.464 4.556 0.002 0.000 0.301 210 H C 1.762 176.978 175.328 -0.187 0.000 1.081 210 H CA 2.848 58.774 56.048 -0.203 0.000 1.334 210 H CB 0.326 29.803 29.762 -0.475 0.000 1.385 210 H HN 1.012 nan 8.280 nan 0.000 0.504 211 S N -0.756 114.990 115.700 0.077 0.000 2.205 211 S HA -0.203 4.268 4.470 0.001 0.000 0.252 211 S C 0.154 174.810 174.600 0.093 0.000 1.223 211 S CA 1.451 59.676 58.200 0.043 0.000 1.349 211 S CB -1.799 61.386 63.200 -0.025 0.000 1.671 211 S HN 0.567 nan 8.310 nan 0.000 0.604 212 D N 0.110 120.531 120.400 0.035 0.000 3.216 212 D HA 0.387 5.028 4.640 0.001 0.000 0.348 212 D C -0.704 175.102 176.300 -0.822 0.000 1.407 212 D CA -0.307 53.539 54.000 -0.257 0.000 0.744 212 D CB 0.349 41.124 40.800 -0.041 0.000 1.264 212 D HN 0.483 nan 8.370 nan 0.000 0.543 213 I N 2.963 122.713 120.570 -1.367 0.000 2.204 213 I HA 0.217 4.387 4.170 0.001 0.000 0.291 213 I C -0.096 175.308 176.117 -1.188 0.000 1.153 213 I CA -0.228 60.279 61.300 -1.322 0.000 1.546 213 I CB -0.885 36.551 38.000 -0.941 0.000 1.490 213 I HN 0.184 nan 8.210 nan 0.000 0.697 214 H N 3.204 121.622 119.070 -1.088 0.000 2.530 214 H HA 0.750 5.307 4.556 0.002 0.000 0.342 214 H C 1.268 175.772 175.328 -1.373 0.000 1.312 214 H CA -0.421 55.055 56.048 -0.953 0.000 1.376 214 H CB 0.332 29.806 29.762 -0.479 0.000 1.692 214 H HN 0.167 nan 8.280 nan 0.000 0.622 215 A N 0.374 122.096 122.820 -1.829 0.000 2.024 215 A HA -0.110 4.211 4.320 0.001 0.000 0.220 215 A C 2.332 179.073 177.584 -1.405 0.000 1.164 215 A CA 1.721 52.654 52.037 -1.841 0.000 0.643 215 A CB -1.653 16.259 19.000 -1.814 0.000 0.806 215 A HN 0.926 nan 8.150 nan 0.000 0.451 216 G N -0.791 107.171 108.800 -1.397 0.000 2.509 216 G HA2 -0.145 3.815 3.960 0.001 0.000 0.218 216 G HA3 -0.145 3.815 3.960 0.001 0.000 0.218 216 G C 1.015 175.542 174.900 -0.621 0.000 1.124 216 G CA 0.703 45.285 45.100 -0.864 0.000 0.776 216 G HN 0.522 nan 8.290 nan 0.000 0.547 217 N N -0.041 118.157 118.700 -0.836 0.000 2.235 217 N HA 0.150 4.891 4.740 0.001 0.000 0.209 217 N C -0.561 174.671 175.510 -0.464 0.000 1.122 217 N CA 0.087 52.753 53.050 -0.640 0.000 0.845 217 N CB 1.424 39.429 38.487 -0.804 0.000 1.004 217 N HN 0.044 nan 8.380 nan 0.000 0.499 218 V N 1.875 121.548 119.914 -0.401 0.000 2.448 218 V HA 0.440 4.560 4.120 0.001 0.000 0.295 218 V C -0.031 175.949 176.094 -0.190 0.000 1.025 218 V CA -0.714 61.447 62.300 -0.232 0.000 0.859 218 V CB 2.293 34.038 31.823 -0.131 0.000 0.988 218 V HN -0.026 nan 8.190 nan 0.000 0.431 219 L N 4.634 125.794 121.223 -0.105 0.000 2.331 219 L HA 0.670 5.010 4.340 0.001 0.000 0.275 219 L C -0.617 176.246 176.870 -0.011 0.000 1.022 219 L CA -1.000 53.791 54.840 -0.080 0.000 0.812 219 L CB 2.215 44.230 42.059 -0.073 0.000 1.257 219 L HN 0.316 nan 8.230 nan 0.000 0.435 220 V N 1.934 121.824 119.914 -0.040 0.000 2.328 220 V HA 0.547 4.668 4.120 0.001 0.000 0.278 220 V C 0.581 176.688 176.094 0.021 0.000 1.021 220 V CA -0.126 62.167 62.300 -0.011 0.000 0.838 220 V CB 0.839 32.634 31.823 -0.047 0.000 0.999 220 V HN 0.991 nan 8.190 nan 0.000 0.447 221 G N 3.162 112.051 108.800 0.149 0.000 3.247 221 G HA2 0.466 4.427 3.960 0.001 0.000 0.163 221 G HA3 0.466 4.427 3.960 0.001 0.000 0.163 221 G C 0.289 175.252 174.900 0.105 0.000 1.206 221 G CA -0.040 45.120 45.100 0.101 0.000 0.918 221 G HN 0.772 nan 8.290 nan 0.000 0.625 222 N N -0.849 117.914 118.700 0.104 0.000 2.412 222 N HA 0.484 5.225 4.740 0.001 0.000 0.254 222 N C 1.027 176.601 175.510 0.107 0.000 1.232 222 N CA 1.873 54.971 53.050 0.081 0.000 0.880 222 N CB -0.772 nan 38.487 nan 0.000 1.076 222 N HN 1.989 nan 8.380 nan 0.000 0.458 223 E N -1.570 118.663 120.200 0.056 0.000 3.496 223 E HA 0.022 4.373 4.350 0.001 0.000 0.300 223 E C 1.199 177.814 176.600 0.024 0.000 0.877 223 E CA 2.278 58.701 56.400 0.039 0.000 1.050 223 E CB -2.837 nan 29.700 nan 0.000 1.532 223 E HN 2.783 nan 8.360 nan 0.000 0.447 224 E N -2.495 117.722 120.200 0.028 0.000 2.971 224 E HA -0.127 4.224 4.350 0.001 0.000 0.278 224 E C 1.104 177.694 176.600 -0.018 0.000 1.009 224 E CA 2.074 58.477 56.400 0.005 0.000 0.862 224 E CB -2.705 26.991 29.700 -0.006 0.000 1.436 224 E HN 2.416 nan 8.360 nan 0.000 0.434 225 S N -0.841 114.856 115.700 -0.005 0.000 2.617 225 S HA 0.704 5.174 4.470 0.001 0.000 0.269 225 S C 0.655 175.148 174.600 -0.179 0.000 1.292 225 S CA -0.177 57.956 58.200 -0.112 0.000 1.010 225 S CB 0.404 63.513 63.200 -0.153 0.000 0.944 225 S HN 1.486 nan 8.310 nan 0.000 0.536 226 I N 1.120 121.504 120.570 -0.309 0.000 2.797 226 I HA 0.661 4.832 4.170 0.001 0.000 0.310 226 I C -1.448 174.285 176.117 -0.640 0.000 0.990 226 I CA -0.683 60.439 61.300 -0.296 0.000 1.228 226 I CB 0.678 38.540 38.000 -0.230 0.000 1.406 226 I HN 0.551 nan 8.210 nan 0.000 0.534 227 Y N 3.619 123.869 120.300 -0.084 0.000 2.433 227 Y HA 0.609 5.160 4.550 0.001 0.000 0.337 227 Y C -0.542 175.315 175.900 -0.072 0.000 1.026 227 Y CA -0.635 57.425 58.100 -0.066 0.000 1.037 227 Y CB 1.886 40.299 38.460 -0.078 0.000 1.245 227 Y HN 0.434 nan 8.280 nan 0.000 0.443 228 I N 5.647 126.272 120.570 0.092 0.000 2.315 228 I HA 0.436 4.607 4.170 0.001 0.000 0.291 228 I C -0.087 176.117 176.117 0.144 0.000 1.006 228 I CA -0.523 60.807 61.300 0.051 0.000 1.265 228 I CB 0.626 38.709 38.000 0.138 0.000 1.387 228 I HN 0.520 nan 8.210 nan 0.000 0.475 229 I N 2.144 122.665 120.570 -0.082 0.000 3.133 229 I HA 0.628 4.799 4.170 0.001 0.000 0.311 229 I C -0.403 175.573 176.117 -0.235 0.000 1.072 229 I CA -0.732 60.521 61.300 -0.079 0.000 1.015 229 I CB 1.647 39.575 38.000 -0.120 0.000 1.233 229 I HN 0.520 nan 8.210 nan 0.000 0.473 230 D N 1.670 121.962 120.400 -0.179 0.000 3.241 230 D HA -0.212 4.429 4.640 0.001 0.000 0.248 230 D C -1.147 174.879 176.300 -0.457 0.000 1.093 230 D CA 0.746 54.610 54.000 -0.227 0.000 0.940 230 D CB -0.857 39.807 40.800 -0.226 0.000 0.980 230 D HN 0.723 nan 8.370 nan 0.000 0.421 231 W N 1.645 122.874 121.300 -0.119 0.000 3.086 231 W HA 0.274 4.936 4.660 0.002 0.000 0.436 231 W C 1.540 177.988 176.519 -0.118 0.000 0.939 231 W CA -0.582 56.671 57.345 -0.153 0.000 2.108 231 W CB 0.504 29.935 29.460 -0.049 0.000 1.093 231 W HN 0.081 nan 8.180 nan 0.000 0.783 232 D N 0.528 120.919 120.400 -0.015 0.000 2.183 232 D HA -0.081 4.559 4.640 0.001 0.000 0.203 232 D C 0.773 177.070 176.300 -0.006 0.000 0.969 232 D CA 1.324 55.328 54.000 0.007 0.000 0.842 232 D CB 0.268 41.058 40.800 -0.018 0.000 0.957 232 D HN 0.233 nan 8.370 nan 0.000 0.484 233 E N 0.833 120.989 120.200 -0.072 0.000 3.935 233 E HA 0.181 4.532 4.350 0.001 0.000 0.226 233 E C -2.386 174.178 176.600 -0.059 0.000 1.220 233 E CA -1.272 55.103 56.400 -0.042 0.000 1.226 233 E CB 2.024 31.700 29.700 -0.040 0.000 1.237 233 E HN 0.254 nan 8.360 nan 0.000 0.417 234 P HA 0.226 nan 4.420 nan 0.000 0.275 234 P C 0.200 177.540 177.300 0.067 0.000 1.270 234 P CA -0.222 62.913 63.100 0.057 0.000 0.791 234 P CB 0.877 32.724 31.700 0.246 0.000 1.089 235 M N -2.292 117.361 119.600 0.087 0.000 3.012 235 M HA 0.467 4.948 4.480 0.001 0.000 0.272 235 M C -2.025 174.323 176.300 0.079 0.000 1.187 235 M CA -0.996 54.347 55.300 0.072 0.000 0.813 235 M CB 1.279 33.900 32.600 0.035 0.000 1.626 235 M HN -0.032 nan 8.290 nan 0.000 0.507 236 L N 1.684 122.955 121.223 0.081 0.000 2.287 236 L HA 0.985 5.325 4.340 0.001 0.000 0.287 236 L C -0.357 176.450 176.870 -0.106 0.000 1.022 236 L CA -0.342 54.560 54.840 0.104 0.000 0.814 236 L CB 1.439 43.642 42.059 0.241 0.000 1.217 236 L HN 0.947 nan 8.230 nan 0.000 0.420 237 A N 4.805 127.445 122.820 -0.301 0.000 2.540 237 A HA 0.771 5.091 4.320 0.001 0.000 0.291 237 A C -2.970 174.351 177.584 -0.438 0.000 1.083 237 A CA -1.214 50.361 52.037 -0.771 0.000 0.650 237 A CB 1.337 20.127 19.000 -0.350 0.000 1.292 237 A HN 0.380 nan 8.150 nan 0.000 0.435 238 P HA 0.122 nan 4.420 nan 0.000 0.269 238 P C 0.442 177.739 177.300 -0.006 0.000 1.209 238 P CA 0.066 63.190 63.100 0.040 0.000 0.776 238 P CB 0.536 32.368 31.700 0.221 0.000 0.876 239 K N 1.938 122.326 120.400 -0.021 0.000 2.218 239 K HA -0.231 4.090 4.320 0.001 0.000 0.205 239 K C 0.898 177.490 176.600 -0.012 0.000 1.046 239 K CA 1.753 57.939 56.287 -0.168 0.000 0.933 239 K CB -0.440 32.046 32.500 -0.022 0.000 0.728 239 K HN 0.234 nan 8.250 nan 0.000 0.454 240 E N 1.043 121.308 120.200 0.110 0.000 2.333 240 E HA -0.162 4.189 4.350 0.001 0.000 0.198 240 E C 1.814 178.411 176.600 -0.006 0.000 1.007 240 E CA 0.926 57.422 56.400 0.160 0.000 0.845 240 E CB -0.124 29.755 29.700 0.299 0.000 0.766 240 E HN 0.352 nan 8.360 nan 0.000 0.507 241 R N 1.042 121.372 120.500 -0.282 0.000 2.105 241 R HA -0.157 4.184 4.340 0.001 0.000 0.239 241 R C 0.971 177.135 176.300 -0.226 0.000 1.135 241 R CA 1.875 57.460 56.100 -0.858 0.000 0.967 241 R CB -0.216 29.718 30.300 -0.609 0.000 0.861 241 R HN 0.093 nan 8.270 nan 0.000 0.442 242 D N -0.574 119.842 120.400 0.027 0.000 2.262 242 D HA 0.041 4.681 4.640 0.001 0.000 0.212 242 D C 1.838 178.275 176.300 0.228 0.000 0.964 242 D CA 0.765 54.916 54.000 0.251 0.000 0.875 242 D CB -0.023 40.991 40.800 0.357 0.000 0.996 242 D HN 0.214 nan 8.370 nan 0.000 0.497 243 L N 1.123 122.412 121.223 0.109 0.000 2.265 243 L HA -0.118 4.223 4.340 0.001 0.000 0.215 243 L C 2.451 179.305 176.870 -0.027 0.000 1.117 243 L CA 0.715 55.546 54.840 -0.015 0.000 0.782 243 L CB -0.597 41.489 42.059 0.045 0.000 0.914 243 L HN 0.121 nan 8.230 nan 0.000 0.441 244 M N -2.297 117.283 119.600 -0.032 0.000 2.346 244 M HA -0.174 4.306 4.480 0.001 0.000 0.263 244 M C 1.708 177.873 176.300 -0.225 0.000 1.064 244 M CA 1.939 57.154 55.300 -0.141 0.000 1.083 244 M CB -0.749 31.715 32.600 -0.225 0.000 1.399 244 M HN -0.063 nan 8.290 nan 0.000 0.435 245 F N 1.295 121.235 119.950 -0.018 0.000 2.456 245 F HA 0.179 4.707 4.527 0.002 0.000 0.298 245 F C 0.892 176.773 175.800 0.135 0.000 1.104 245 F CA 0.070 58.120 58.000 0.084 0.000 1.435 245 F CB -0.055 39.029 39.000 0.140 0.000 1.078 245 F HN 0.058 nan 8.300 nan 0.000 0.546 246 I N 1.220 121.797 120.570 0.011 0.000 2.421 246 I HA 0.155 4.326 4.170 0.001 0.000 0.291 246 I C 1.385 177.424 176.117 -0.131 0.000 1.089 246 I CA 0.198 61.349 61.300 -0.248 0.000 1.354 246 I CB -0.442 37.069 38.000 -0.814 0.000 1.413 246 I HN 0.420 nan 8.210 nan 0.000 0.513 247 G N 5.089 113.845 108.800 -0.073 0.000 2.159 247 G HA2 -0.252 3.709 3.960 0.001 0.000 0.256 247 G HA3 -0.252 3.709 3.960 0.001 0.000 0.256 247 G C 1.038 175.933 174.900 -0.010 0.000 0.977 247 G CA 0.285 45.341 45.100 -0.073 0.000 0.652 247 G HN 0.834 nan 8.290 nan 0.000 0.531 248 G N -0.141 108.691 108.800 0.054 0.000 2.511 248 G HA2 0.445 4.406 3.960 0.001 0.000 0.217 248 G HA3 0.445 4.406 3.960 0.001 0.000 0.217 248 G C 1.821 176.711 174.900 -0.018 0.000 1.133 248 G CA 1.735 46.823 45.100 -0.020 0.000 0.792 248 G HN 2.048 nan 8.290 nan 0.000 0.539 249 G N -0.990 107.861 108.800 0.085 0.000 2.148 249 G HA2 -0.254 3.707 3.960 0.001 0.000 0.254 249 G HA3 -0.254 3.707 3.960 0.001 0.000 0.254 249 G C 0.326 175.232 174.900 0.009 0.000 0.981 249 G CA 0.155 45.281 45.100 0.043 0.000 0.670 249 G HN 0.766 nan 8.290 nan 0.000 0.528 250 V N 0.549 120.492 119.914 0.048 0.000 2.458 250 V HA 0.426 4.547 4.120 0.001 0.000 0.287 250 V C 1.830 177.950 176.094 0.045 0.000 1.009 250 V CA 1.683 63.991 62.300 0.013 0.000 1.091 250 V CB 0.480 32.361 31.823 0.096 0.000 0.960 250 V HN 1.982 nan 8.190 nan 0.000 0.476 251 G N 4.632 113.389 108.800 -0.070 0.000 2.136 251 G HA2 -0.321 3.640 3.960 0.001 0.000 0.242 251 G HA3 -0.321 3.640 3.960 0.001 0.000 0.242 251 G C 0.422 175.216 174.900 -0.177 0.000 0.989 251 G CA 0.432 45.392 45.100 -0.233 0.000 0.682 251 G HN 1.153 nan 8.290 nan 0.000 0.522 252 N N -2.377 116.272 118.700 -0.085 0.000 2.747 252 N HA -0.167 4.574 4.740 0.001 0.000 0.249 252 N C 0.202 175.739 175.510 0.044 0.000 1.107 252 N CA 1.834 54.857 53.050 -0.045 0.000 0.707 252 N CB -0.882 37.555 38.487 -0.084 0.000 1.054 252 N HN 1.883 nan 8.380 nan 0.000 0.555 253 V N -5.842 114.151 119.914 0.132 0.000 3.167 253 V HA 0.745 4.865 4.120 0.001 0.000 0.310 253 V C -0.248 176.090 176.094 0.407 0.000 1.207 253 V CA -0.641 61.820 62.300 0.269 0.000 1.059 253 V CB 1.061 33.088 31.823 0.339 0.000 1.079 253 V HN 0.320 nan 8.190 nan 0.000 0.446 254 W N 2.138 123.538 121.300 0.166 0.000 5.324 254 W HA -0.117 4.543 4.660 -0.001 0.000 0.404 254 W C 0.428 176.943 176.519 -0.007 0.000 1.566 254 W CA 0.848 58.282 57.345 0.148 0.000 0.927 254 W CB -1.961 27.635 29.460 0.227 0.000 2.757 254 W HN 1.153 nan 8.180 nan 0.000 1.382 255 N N -0.654 118.112 118.700 0.109 0.000 2.307 255 N HA 0.168 4.909 4.740 0.001 0.000 0.248 255 N C -0.289 175.165 175.510 -0.093 0.000 1.322 255 N CA -0.534 52.515 53.050 -0.002 0.000 0.861 255 N CB 0.363 38.858 38.487 0.015 0.000 1.303 255 N HN 0.069 nan 8.380 nan 0.000 0.498 256 K N 0.436 120.710 120.400 -0.209 0.000 2.221 256 K HA 0.401 4.721 4.320 0.001 0.000 0.258 256 K C -1.990 174.336 176.600 -0.458 0.000 0.944 256 K CA -2.098 54.006 56.287 -0.305 0.000 0.823 256 K CB 2.249 34.534 32.500 -0.357 0.000 1.113 256 K HN -0.252 nan 8.250 nan 0.000 0.431 257 P HA -0.266 nan 4.420 nan 0.000 0.216 257 P C 0.983 178.041 177.300 -0.403 0.000 1.154 257 P CA 1.427 64.365 63.100 -0.271 0.000 0.865 257 P CB -0.023 31.595 31.700 -0.135 0.000 0.789 258 H N -0.382 118.434 119.070 -0.423 0.000 2.456 258 H HA -0.021 4.535 4.556 0.000 0.000 0.296 258 H C 1.374 175.981 175.328 -1.201 0.000 1.079 258 H CA 1.166 56.768 56.048 -0.744 0.000 1.322 258 H CB -0.725 28.634 29.762 -0.671 0.000 1.388 258 H HN 0.235 nan 8.280 nan 0.000 0.538 259 E N 0.975 120.291 120.200 -1.473 0.000 2.072 259 E HA -0.046 4.305 4.350 0.001 0.000 0.191 259 E C 2.483 178.376 176.600 -1.178 0.000 0.985 259 E CA 1.033 56.377 56.400 -1.761 0.000 0.801 259 E CB 0.096 28.642 29.700 -1.925 0.000 0.750 259 E HN 0.474 nan 8.360 nan 0.000 0.452 260 I N 1.234 121.371 120.570 -0.721 0.000 2.226 260 I HA -0.309 3.862 4.170 0.001 0.000 0.245 260 I C 2.836 178.943 176.117 -0.017 0.000 1.100 260 I CA 1.215 62.354 61.300 -0.269 0.000 1.374 260 I CB -0.299 37.606 38.000 -0.158 0.000 1.057 260 I HN 0.165 nan 8.210 nan 0.000 0.413 261 Q N 0.788 120.491 119.800 -0.161 0.000 2.050 261 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 261 Q C 2.330 178.431 176.000 0.168 0.000 0.980 261 Q CA 1.927 57.734 55.803 0.006 0.000 0.840 261 Q CB -0.241 28.460 28.738 -0.061 0.000 0.898 261 Q HN 0.585 nan 8.270 nan 0.000 0.424 262 Y N -0.863 119.424 120.300 -0.021 0.000 2.200 262 Y HA -0.236 4.316 4.550 0.003 0.000 0.290 262 Y C 2.226 178.164 175.900 0.064 0.000 1.137 262 Y CA 0.375 58.493 58.100 0.030 0.000 1.163 262 Y CB -0.292 38.197 38.460 0.047 0.000 0.988 262 Y HN 0.230 nan 8.280 nan 0.000 0.518 263 F N 0.305 120.284 119.950 0.047 0.000 2.069 263 F HA -0.324 4.204 4.527 0.002 0.000 0.298 263 F C 1.915 177.663 175.800 -0.086 0.000 1.113 263 F CA 1.581 59.560 58.000 -0.034 0.000 1.214 263 F CB -0.895 37.951 39.000 -0.257 0.000 0.978 263 F HN -0.020 nan 8.300 nan 0.000 0.474 264 Y N 0.289 120.686 120.300 0.163 0.000 2.421 264 Y HA -0.150 4.401 4.550 0.001 0.000 0.292 264 Y C 2.501 178.429 175.900 0.047 0.000 1.136 264 Y CA 1.433 59.601 58.100 0.114 0.000 1.255 264 Y CB -0.574 37.998 38.460 0.187 0.000 0.991 264 Y HN 0.252 nan 8.280 nan 0.000 0.552 265 E N -0.132 120.166 120.200 0.163 0.000 2.153 265 E HA -0.155 4.196 4.350 0.001 0.000 0.194 265 E C 2.371 178.980 176.600 0.015 0.000 0.988 265 E CA 1.095 57.556 56.400 0.102 0.000 0.811 265 E CB -0.295 29.470 29.700 0.108 0.000 0.746 265 E HN 0.514 nan 8.360 nan 0.000 0.466 266 G N -0.591 108.166 108.800 -0.071 0.000 2.426 266 G HA2 -0.236 3.725 3.960 0.001 0.000 0.214 266 G HA3 -0.236 3.725 3.960 0.001 0.000 0.214 266 G C 1.263 176.051 174.900 -0.186 0.000 1.156 266 G CA 0.366 45.382 45.100 -0.140 0.000 0.802 266 G HN 0.315 nan 8.290 nan 0.000 0.534 267 Y N 1.301 121.325 120.300 -0.460 0.000 2.263 267 Y HA 0.167 4.718 4.550 0.002 0.000 0.292 267 Y C 2.407 178.257 175.900 -0.083 0.000 1.130 267 Y CA 1.454 59.325 58.100 -0.382 0.000 1.179 267 Y CB 0.097 38.168 38.460 -0.648 0.000 0.998 267 Y HN 0.345 nan 8.280 nan 0.000 0.532 268 G N -0.216 108.633 108.800 0.082 0.000 2.990 268 G HA2 -0.409 3.551 3.960 0.001 0.000 0.225 268 G HA3 -0.409 3.551 3.960 0.001 0.000 0.225 268 G C 0.343 175.343 174.900 0.165 0.000 1.304 268 G CA 0.451 45.595 45.100 0.074 0.000 0.816 268 G HN 0.402 nan 8.290 nan 0.000 0.528 269 E N 2.038 122.351 120.200 0.189 0.000 2.159 269 E HA 0.457 4.808 4.350 0.001 0.000 0.272 269 E C 1.597 178.458 176.600 0.435 0.000 1.138 269 E CA 0.199 56.762 56.400 0.272 0.000 0.915 269 E CB -0.168 29.676 29.700 0.240 0.000 1.028 269 E HN 0.766 nan 8.360 nan 0.000 0.423 270 I N 0.691 121.397 120.570 0.227 0.000 3.956 270 I HA 0.289 4.460 4.170 0.001 0.000 0.333 270 I C 0.005 176.149 176.117 0.044 0.000 1.302 270 I CA -0.401 60.948 61.300 0.081 0.000 1.122 270 I CB 0.179 38.176 38.000 -0.004 0.000 1.013 270 I HN 0.112 nan 8.210 nan 0.000 0.405 271 N N 2.935 121.701 118.700 0.111 0.000 2.555 271 N HA 0.275 5.015 4.740 0.001 0.000 0.244 271 N C -0.812 174.772 175.510 0.123 0.000 1.114 271 N CA 0.101 53.204 53.050 0.088 0.000 0.963 271 N CB 1.959 40.499 38.487 0.087 0.000 1.276 271 N HN 0.081 nan 8.380 nan 0.000 0.510 272 V N 1.436 121.402 119.914 0.087 0.000 2.417 272 V HA 0.111 4.232 4.120 0.001 0.000 0.291 272 V C 0.369 176.516 176.094 0.089 0.000 1.024 272 V CA -0.987 61.382 62.300 0.114 0.000 0.861 272 V CB 2.142 34.019 31.823 0.090 0.000 0.985 272 V HN 0.413 nan 8.190 nan 0.000 0.436 273 D N 4.054 124.521 120.400 0.112 0.000 2.344 273 D HA 0.039 4.680 4.640 0.001 0.000 0.253 273 D C 1.045 177.401 176.300 0.094 0.000 1.255 273 D CA 0.075 54.133 54.000 0.096 0.000 0.894 273 D CB 1.018 41.883 40.800 0.110 0.000 1.067 273 D HN 0.663 nan 8.370 nan 0.000 0.492 274 K N 2.289 122.729 120.400 0.067 0.000 2.211 274 K HA -0.110 4.211 4.320 0.001 0.000 0.203 274 K C 1.255 177.900 176.600 0.074 0.000 1.050 274 K CA 1.075 57.401 56.287 0.064 0.000 0.945 274 K CB 0.319 32.842 32.500 0.039 0.000 0.732 274 K HN 0.284 nan 8.250 nan 0.000 0.451 275 T N 1.247 115.838 114.554 0.061 0.000 2.812 275 T HA -0.006 4.345 4.350 0.001 0.000 0.264 275 T C 1.771 176.526 174.700 0.091 0.000 1.042 275 T CA 1.199 63.330 62.100 0.051 0.000 1.140 275 T CB -0.044 68.830 68.868 0.010 0.000 0.870 275 T HN 0.185 nan 8.240 nan 0.000 0.445 276 I N 0.564 121.199 120.570 0.109 0.000 2.353 276 I HA -0.060 4.111 4.170 0.001 0.000 0.248 276 I C 2.261 178.542 176.117 0.273 0.000 1.119 276 I CA 0.679 62.081 61.300 0.170 0.000 1.417 276 I CB -0.294 37.829 38.000 0.205 0.000 1.078 276 I HN 0.146 nan 8.210 nan 0.000 0.421 277 L N 0.189 121.549 121.223 0.228 0.000 2.046 277 L HA -0.201 4.140 4.340 0.001 0.000 0.208 277 L C 2.665 179.649 176.870 0.190 0.000 1.077 277 L CA 1.807 56.779 54.840 0.220 0.000 0.747 277 L CB -0.445 41.697 42.059 0.138 0.000 0.896 277 L HN 0.134 nan 8.230 nan 0.000 0.432 278 S N -1.928 113.875 115.700 0.172 0.000 2.383 278 S HA -0.251 4.220 4.470 0.001 0.000 0.227 278 S C 2.079 176.829 174.600 0.250 0.000 1.026 278 S CA 1.140 59.466 58.200 0.209 0.000 0.981 278 S CB -0.587 62.709 63.200 0.160 0.000 0.818 278 S HN 0.621 nan 8.310 nan 0.000 0.472 279 Y N 0.980 121.318 120.300 0.063 0.000 2.128 279 Y HA -0.195 4.356 4.550 0.002 0.000 0.284 279 Y C 1.842 177.760 175.900 0.030 0.000 1.154 279 Y CA 1.992 60.088 58.100 -0.006 0.000 1.149 279 Y CB -0.898 37.487 38.460 -0.126 0.000 0.976 279 Y HN 0.335 nan 8.280 nan 0.000 0.505 280 Y N 0.489 120.755 120.300 -0.056 0.000 2.181 280 Y HA -0.160 4.390 4.550 0.001 0.000 0.288 280 Y C 2.637 178.388 175.900 -0.249 0.000 1.146 280 Y CA 1.846 59.824 58.100 -0.205 0.000 1.164 280 Y CB -0.535 37.898 38.460 -0.045 0.000 0.982 280 Y HN 0.075 nan 8.280 nan 0.000 0.515 281 R N -1.187 119.303 120.500 -0.017 0.000 2.096 281 R HA -0.161 4.180 4.340 0.001 0.000 0.235 281 R C 1.820 177.991 176.300 -0.216 0.000 1.127 281 R CA 1.705 57.708 56.100 -0.162 0.000 0.968 281 R CB -0.460 29.745 30.300 -0.158 0.000 0.861 281 R HN 0.449 nan 8.270 nan 0.000 0.440 282 H N -0.248 118.729 119.070 -0.156 0.000 2.333 282 H HA -0.069 4.488 4.556 0.001 0.000 0.302 282 H C 1.991 177.211 175.328 -0.181 0.000 1.075 282 H CA 1.428 57.398 56.048 -0.130 0.000 1.348 282 H CB -0.001 29.734 29.762 -0.044 0.000 1.393 282 H HN 0.114 nan 8.280 nan 0.000 0.509 283 E N 1.188 121.270 120.200 -0.197 0.000 2.110 283 E HA -0.153 4.198 4.350 0.001 0.000 0.193 283 E C 2.268 178.780 176.600 -0.146 0.000 0.988 283 E CA 1.018 57.276 56.400 -0.238 0.000 0.804 283 E CB 0.006 29.343 29.700 -0.606 0.000 0.745 283 E HN 0.294 nan 8.360 nan 0.000 0.458 284 R N -0.108 120.302 120.500 -0.150 0.000 2.096 284 R HA -0.058 4.283 4.340 0.001 0.000 0.235 284 R C 2.267 178.476 176.300 -0.151 0.000 1.127 284 R CA 1.499 57.518 56.100 -0.136 0.000 0.968 284 R CB -0.260 29.952 30.300 -0.147 0.000 0.861 284 R HN 0.299 nan 8.270 nan 0.000 0.440 285 I N -0.052 120.408 120.570 -0.184 0.000 2.252 285 I HA -0.226 3.945 4.170 0.001 0.000 0.245 285 I C 2.165 178.211 176.117 -0.118 0.000 1.102 285 I CA 0.745 61.915 61.300 -0.217 0.000 1.385 285 I CB -0.142 37.661 38.000 -0.328 0.000 1.064 285 I HN 0.005 nan 8.210 nan 0.000 0.414 286 V N 1.017 120.898 119.914 -0.054 0.000 2.332 286 V HA -0.331 3.790 4.120 0.001 0.000 0.248 286 V C 2.527 178.652 176.094 0.052 0.000 1.055 286 V CA 2.311 64.638 62.300 0.045 0.000 1.038 286 V CB -0.669 31.204 31.823 0.085 0.000 0.651 286 V HN 0.519 nan 8.190 nan 0.000 0.450 287 E N -0.048 120.096 120.200 -0.094 0.000 2.051 287 E HA -0.277 4.073 4.350 0.001 0.000 0.192 287 E C 1.864 178.364 176.600 -0.166 0.000 0.991 287 E CA 1.680 57.860 56.400 -0.367 0.000 0.799 287 E CB -0.121 29.138 29.700 -0.735 0.000 0.748 287 E HN 0.577 nan 8.360 nan 0.000 0.449 288 D N 0.281 120.670 120.400 -0.019 0.000 2.144 288 D HA -0.117 4.524 4.640 0.001 0.000 0.200 288 D C 1.991 178.519 176.300 0.380 0.000 0.978 288 D CA 0.795 54.944 54.000 0.249 0.000 0.833 288 D CB -0.094 40.818 40.800 0.185 0.000 0.961 288 D HN 0.322 nan 8.370 nan 0.000 0.470 289 I N 0.862 121.579 120.570 0.247 0.000 2.315 289 I HA -0.232 3.939 4.170 0.001 0.000 0.248 289 I C 2.393 178.959 176.117 0.749 0.000 1.117 289 I CA 0.811 62.413 61.300 0.505 0.000 1.404 289 I CB -0.096 38.155 38.000 0.419 0.000 1.071 289 I HN -0.073 nan 8.210 nan 0.000 0.419 290 A N 0.331 123.444 122.820 0.487 0.000 1.873 290 A HA -0.134 4.187 4.320 0.001 0.000 0.215 290 A C 2.417 180.310 177.584 0.514 0.000 1.186 290 A CA 1.655 53.983 52.037 0.485 0.000 0.616 290 A CB -0.868 18.392 19.000 0.434 0.000 0.823 290 A HN 0.215 nan 8.150 nan 0.000 0.442 291 V N -1.495 118.606 119.914 0.312 0.000 2.270 291 V HA -0.244 3.877 4.120 0.001 0.000 0.245 291 V C 2.391 178.493 176.094 0.013 0.000 1.043 291 V CA 1.970 64.324 62.300 0.090 0.000 1.014 291 V CB -1.048 30.669 31.823 -0.176 0.000 0.645 291 V HN 0.667 nan 8.190 nan 0.000 0.447 292 Y N 1.100 121.572 120.300 0.287 0.000 2.337 292 Y HA 0.067 4.618 4.550 0.003 0.000 0.293 292 Y C 2.524 178.508 175.900 0.139 0.000 1.123 292 Y CA 1.090 59.354 58.100 0.274 0.000 1.201 292 Y CB -1.043 37.694 38.460 0.462 0.000 1.011 292 Y HN 0.255 nan 8.280 nan 0.000 0.545 293 G N -0.477 108.599 108.800 0.459 0.000 2.418 293 G HA2 -0.312 3.649 3.960 0.001 0.000 0.217 293 G HA3 -0.312 3.649 3.960 0.001 0.000 0.217 293 G C 1.535 176.142 174.900 -0.489 0.000 1.158 293 G CA 1.017 46.071 45.100 -0.076 0.000 0.771 293 G HN 0.285 nan 8.290 nan 0.000 0.545 294 Q N 0.495 120.269 119.800 -0.043 0.000 2.124 294 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 294 Q C 2.016 177.897 176.000 -0.197 0.000 0.977 294 Q CA 1.750 57.493 55.803 -0.100 0.000 0.850 294 Q CB -0.488 28.359 28.738 0.183 0.000 0.901 294 Q HN 0.425 nan 8.270 nan 0.000 0.429 295 D N -1.281 119.019 120.400 -0.166 0.000 2.218 295 D HA -0.118 4.522 4.640 0.001 0.000 0.204 295 D C 1.278 177.417 176.300 -0.268 0.000 0.976 295 D CA 0.673 54.572 54.000 -0.168 0.000 0.853 295 D CB 0.091 40.827 40.800 -0.107 0.000 0.939 295 D HN 0.249 nan 8.370 nan 0.000 0.481 296 L N -0.107 120.820 121.223 -0.492 0.000 2.249 296 L HA 0.093 4.434 4.340 0.001 0.000 0.207 296 L C 2.119 178.665 176.870 -0.539 0.000 1.090 296 L CA 0.621 55.076 54.840 -0.641 0.000 0.802 296 L CB -0.671 40.651 42.059 -1.228 0.000 0.947 296 L HN 0.216 nan 8.230 nan 0.000 0.453 297 L N -1.314 119.579 121.223 -0.550 0.000 2.313 297 L HA -0.019 4.322 4.340 0.001 0.000 0.214 297 L C 0.992 177.723 176.870 -0.232 0.000 1.119 297 L CA 0.161 54.786 54.840 -0.358 0.000 0.809 297 L CB -0.069 41.743 42.059 -0.412 0.000 0.933 297 L HN 0.111 nan 8.230 nan 0.000 0.449 298 S N -0.869 114.703 115.700 -0.213 0.000 2.766 298 S HA 0.495 4.965 4.470 0.001 0.000 0.307 298 S C 0.295 174.819 174.600 -0.126 0.000 1.121 298 S CA -0.757 57.361 58.200 -0.137 0.000 0.980 298 S CB 1.467 64.607 63.200 -0.100 0.000 1.159 298 S HN 0.113 nan 8.310 nan 0.000 0.546 299 R N 1.396 121.842 120.500 -0.090 0.000 2.834 299 R HA 0.299 4.640 4.340 0.001 0.000 0.362 299 R C -0.425 175.840 176.300 -0.058 0.000 1.147 299 R CA -0.290 55.764 56.100 -0.076 0.000 1.125 299 R CB -0.305 29.955 30.300 -0.066 0.000 1.361 299 R HN 0.436 nan 8.270 nan 0.000 0.598 300 N N 0.870 119.534 118.700 -0.060 0.000 2.300 300 N HA -0.045 4.696 4.740 0.001 0.000 0.179 300 N C 0.364 175.850 175.510 -0.040 0.000 1.016 300 N CA 0.962 53.985 53.050 -0.045 0.000 0.876 300 N CB 0.501 38.961 38.487 -0.044 0.000 0.979 300 N HN 0.407 nan 8.380 nan 0.000 0.432 301 Q N 0.526 120.299 119.800 -0.045 0.000 2.378 301 Q HA 0.264 4.604 4.340 0.001 0.000 0.276 301 Q C -0.560 175.421 176.000 -0.033 0.000 1.083 301 Q CA -0.987 54.795 55.803 -0.035 0.000 0.856 301 Q CB 1.403 30.121 28.738 -0.033 0.000 1.383 301 Q HN 0.224 nan 8.270 nan 0.000 0.458 302 N N -0.040 118.646 118.700 -0.023 0.000 2.354 302 N HA -0.023 4.718 4.740 0.001 0.000 0.246 302 N C 0.245 175.743 175.510 -0.020 0.000 1.285 302 N CA -0.155 52.883 53.050 -0.020 0.000 0.925 302 N CB 0.363 38.842 38.487 -0.013 0.000 1.174 302 N HN 0.395 nan 8.380 nan 0.000 0.478 303 N N -0.206 118.482 118.700 -0.019 0.000 2.309 303 N HA -0.126 4.615 4.740 0.001 0.000 0.182 303 N C 1.054 176.565 175.510 0.001 0.000 1.018 303 N CA 0.961 54.002 53.050 -0.016 0.000 0.876 303 N CB -0.240 38.237 38.487 -0.017 0.000 0.972 303 N HN 0.586 nan 8.380 nan 0.000 0.434 304 Q N 0.018 119.820 119.800 0.003 0.000 2.079 304 Q HA 0.017 4.358 4.340 0.001 0.000 0.200 304 Q C 2.168 178.180 176.000 0.019 0.000 0.974 304 Q CA 0.976 56.786 55.803 0.012 0.000 0.840 304 Q CB -0.572 28.169 28.738 0.006 0.000 0.898 304 Q HN 0.254 nan 8.270 nan 0.000 0.430 305 S N -0.051 115.656 115.700 0.012 0.000 2.368 305 S HA -0.103 4.368 4.470 0.001 0.000 0.224 305 S C 1.841 176.463 174.600 0.036 0.000 1.029 305 S CA 0.856 59.067 58.200 0.019 0.000 0.988 305 S CB 0.018 63.219 63.200 0.003 0.000 0.838 305 S HN 0.263 nan 8.310 nan 0.000 0.462 306 R N 0.131 120.640 120.500 0.016 0.000 2.096 306 R HA -0.028 4.313 4.340 0.001 0.000 0.235 306 R C 2.260 178.601 176.300 0.069 0.000 1.127 306 R CA 1.411 57.518 56.100 0.010 0.000 0.968 306 R CB -0.513 29.758 30.300 -0.049 0.000 0.861 306 R HN 0.375 nan 8.270 nan 0.000 0.440 307 L N 1.639 122.909 121.223 0.079 0.000 2.083 307 L HA -0.140 4.201 4.340 0.001 0.000 0.209 307 L C 1.631 178.592 176.870 0.151 0.000 1.083 307 L CA 1.793 56.720 54.840 0.145 0.000 0.752 307 L CB -0.272 41.847 42.059 0.099 0.000 0.899 307 L HN 0.126 nan 8.230 nan 0.000 0.433 308 E N -0.945 119.318 120.200 0.106 0.000 2.077 308 E HA -0.178 4.173 4.350 0.001 0.000 0.193 308 E C 2.127 178.829 176.600 0.170 0.000 0.989 308 E CA 1.376 57.835 56.400 0.098 0.000 0.800 308 E CB -0.158 29.579 29.700 0.062 0.000 0.746 308 E HN 0.496 nan 8.360 nan 0.000 0.452 309 S N 0.723 116.565 115.700 0.236 0.000 2.368 309 S HA -0.154 4.317 4.470 0.001 0.000 0.225 309 S C 1.597 176.445 174.600 0.412 0.000 1.030 309 S CA 0.820 59.269 58.200 0.415 0.000 0.999 309 S CB -0.291 63.144 63.200 0.391 0.000 0.844 309 S HN 0.254 nan 8.310 nan 0.000 0.459 310 F N 2.617 122.634 119.950 0.111 0.000 2.134 310 F HA -0.016 4.513 4.527 0.003 0.000 0.299 310 F C 1.921 177.744 175.800 0.040 0.000 1.097 310 F CA 1.138 59.175 58.000 0.062 0.000 1.264 310 F CB -0.536 38.463 39.000 -0.002 0.000 1.001 310 F HN 0.082 nan 8.300 nan 0.000 0.479 311 K N -1.289 119.126 120.400 0.024 0.000 2.057 311 K HA -0.248 4.073 4.320 0.001 0.000 0.207 311 K C 2.078 178.641 176.600 -0.062 0.000 1.049 311 K CA 1.778 57.989 56.287 -0.126 0.000 0.931 311 K CB -0.809 31.651 32.500 -0.065 0.000 0.714 311 K HN 0.325 nan 8.250 nan 0.000 0.440 312 Y N 0.898 121.135 120.300 -0.105 0.000 2.145 312 Y HA -0.251 4.301 4.550 0.003 0.000 0.286 312 Y C 2.001 177.807 175.900 -0.157 0.000 1.145 312 Y CA 1.222 59.193 58.100 -0.216 0.000 1.148 312 Y CB -0.631 37.584 38.460 -0.408 0.000 0.981 312 Y HN 0.010 nan 8.280 nan 0.000 0.507 313 F N 0.968 120.789 119.950 -0.214 0.000 2.095 313 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 313 F C 2.245 177.999 175.800 -0.076 0.000 1.104 313 F CA 2.196 60.143 58.000 -0.088 0.000 1.232 313 F CB -0.209 38.963 39.000 0.287 0.000 0.987 313 F HN -0.037 nan 8.300 nan 0.000 0.475 314 K N -0.016 120.384 120.400 -0.001 0.000 2.103 314 K HA -0.158 4.163 4.320 0.001 0.000 0.204 314 K C 1.871 178.452 176.600 -0.032 0.000 1.052 314 K CA 1.527 57.667 56.287 -0.245 0.000 0.945 314 K CB -0.287 31.762 32.500 -0.751 0.000 0.722 314 K HN 0.394 nan 8.250 nan 0.000 0.443 315 E N 0.751 120.848 120.200 -0.172 0.000 2.209 315 E HA -0.165 4.185 4.350 0.001 0.000 0.196 315 E C 1.881 178.336 176.600 -0.242 0.000 0.993 315 E CA 1.043 57.331 56.400 -0.187 0.000 0.819 315 E CB -0.100 29.463 29.700 -0.228 0.000 0.745 315 E HN 0.323 nan 8.360 nan 0.000 0.477 316 M N -0.422 118.945 119.600 -0.389 0.000 2.267 316 M HA -0.134 4.347 4.480 0.001 0.000 0.263 316 M C 1.029 176.956 176.300 -0.621 0.000 1.063 316 M CA 1.283 56.221 55.300 -0.603 0.000 1.090 316 M CB -0.100 31.971 32.600 -0.883 0.000 1.392 316 M HN 0.068 nan 8.290 nan 0.000 0.422 317 F N -0.154 119.695 119.950 -0.169 0.000 2.693 317 F HA 0.137 4.663 4.527 -0.003 0.000 0.303 317 F C 0.606 176.366 175.800 -0.067 0.000 1.097 317 F CA -0.569 57.380 58.000 -0.085 0.000 1.330 317 F CB -0.296 38.763 39.000 0.097 0.000 1.067 317 F HN -0.044 nan 8.300 nan 0.000 0.565 318 D N 1.210 121.620 120.400 0.017 0.000 2.360 318 D HA 0.129 4.770 4.640 0.001 0.000 0.242 318 D C -2.251 174.024 176.300 -0.041 0.000 1.184 318 D CA -1.644 52.355 54.000 -0.003 0.000 0.930 318 D CB 0.298 41.073 40.800 -0.041 0.000 1.161 318 D HN -0.109 nan 8.370 nan 0.000 0.447 319 P HA 0.019 nan 4.420 nan 0.000 0.262 319 P C -0.346 176.924 177.300 -0.051 0.000 1.182 319 P CA 0.536 63.618 63.100 -0.030 0.000 0.761 319 P CB 0.059 31.751 31.700 -0.014 0.000 0.795 320 N N -1.179 117.484 118.700 -0.062 0.000 2.800 320 N HA -0.219 4.522 4.740 0.001 0.000 0.250 320 N C 0.408 175.860 175.510 -0.097 0.000 1.078 320 N CA 0.144 53.153 53.050 -0.068 0.000 0.804 320 N CB -1.183 37.280 38.487 -0.040 0.000 1.135 320 N HN 0.502 nan 8.380 nan 0.000 0.565 321 N N 0.554 119.169 118.700 -0.142 0.000 2.593 321 N HA 0.312 5.053 4.740 0.001 0.000 0.304 321 N C 1.711 177.066 175.510 -0.260 0.000 1.296 321 N CA 0.381 53.318 53.050 -0.188 0.000 0.950 321 N CB 0.909 39.266 38.487 -0.217 0.000 1.127 321 N HN -0.019 nan 8.380 nan 0.000 0.587 322 V N -0.478 119.243 119.914 -0.322 0.000 2.392 322 V HA -0.145 3.976 4.120 0.001 0.000 0.249 322 V C 2.218 178.004 176.094 -0.512 0.000 1.059 322 V CA 1.549 63.624 62.300 -0.376 0.000 1.051 322 V CB -0.883 30.711 31.823 -0.381 0.000 0.658 322 V HN 0.383 nan 8.190 nan 0.000 0.455 323 V N 0.627 120.146 119.914 -0.660 0.000 2.307 323 V HA -0.251 3.870 4.120 0.001 0.000 0.245 323 V C 2.782 178.332 176.094 -0.907 0.000 1.045 323 V CA 2.473 64.224 62.300 -0.914 0.000 1.024 323 V CB -0.779 30.409 31.823 -1.058 0.000 0.651 323 V HN 0.726 nan 8.190 nan 0.000 0.449 324 E N 0.111 119.987 120.200 -0.540 0.000 2.058 324 E HA -0.236 4.114 4.350 0.001 0.000 0.194 324 E C 2.221 178.686 176.600 -0.224 0.000 0.997 324 E CA 1.810 58.025 56.400 -0.309 0.000 0.801 324 E CB -0.160 29.446 29.700 -0.157 0.000 0.746 324 E HN 0.610 nan 8.360 nan 0.000 0.450 325 I N 0.894 121.321 120.570 -0.238 0.000 2.286 325 I HA -0.252 3.919 4.170 0.001 0.000 0.248 325 I C 2.609 178.624 176.117 -0.169 0.000 1.115 325 I CA 0.921 62.122 61.300 -0.164 0.000 1.392 325 I CB -0.333 37.573 38.000 -0.157 0.000 1.065 325 I HN 0.172 nan 8.210 nan 0.000 0.418 326 A N 1.113 123.739 122.820 -0.323 0.000 1.877 326 A HA -0.200 4.121 4.320 0.001 0.000 0.216 326 A C 2.080 179.632 177.584 -0.053 0.000 1.186 326 A CA 1.507 53.310 52.037 -0.389 0.000 0.620 326 A CB -0.854 17.641 19.000 -0.842 0.000 0.822 326 A HN 0.303 nan 8.150 nan 0.000 0.443 327 F N 0.214 120.073 119.950 -0.152 0.000 2.161 327 F HA -0.102 4.423 4.527 -0.003 0.000 0.300 327 F C 2.831 178.651 175.800 0.032 0.000 1.089 327 F CA 0.364 58.380 58.000 0.027 0.000 1.282 327 F CB -1.322 37.680 39.000 0.003 0.000 1.010 327 F HN 0.287 nan 8.300 nan 0.000 0.485 328 A N -0.671 122.256 122.820 0.179 0.000 2.067 328 A HA -0.126 4.195 4.320 0.001 0.000 0.219 328 A C 2.198 179.830 177.584 0.080 0.000 1.158 328 A CA 1.926 54.020 52.037 0.095 0.000 0.661 328 A CB -1.112 17.909 19.000 0.035 0.000 0.801 328 A HN 0.364 nan 8.150 nan 0.000 0.452 329 T N -0.510 114.103 114.554 0.099 0.000 2.942 329 T HA 0.019 4.369 4.350 0.001 0.000 0.265 329 T C 1.080 175.850 174.700 0.118 0.000 1.062 329 T CA 1.129 63.285 62.100 0.093 0.000 1.139 329 T CB -0.070 68.855 68.868 0.096 0.000 0.883 329 T HN 0.610 nan 8.240 nan 0.000 0.468 330 E N 0.000 120.309 120.200 0.181 0.000 2.725 330 E HA 0.000 4.351 4.350 0.001 0.000 0.291 330 E CA 0.000 56.468 56.400 0.114 0.000 0.976 330 E CB 0.000 29.766 29.700 0.111 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440