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 2go3_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.977 174.900 0.128 0.000 0.946 2 G CA 0.000 45.228 45.100 0.214 0.000 0.502 3 L N 0.829 122.098 121.223 0.077 0.000 2.357 3 L HA 0.418 4.758 4.340 0.001 0.000 0.273 3 L C 0.799 177.676 176.870 0.013 0.000 1.080 3 L CA -0.859 54.002 54.840 0.036 0.000 0.803 3 L CB 1.302 43.381 42.059 0.033 0.000 1.174 3 L HN 0.549 nan 8.230 nan 0.000 0.443 4 E N 2.193 122.387 120.200 -0.010 0.000 2.436 4 E HA 0.130 4.480 4.350 0.001 0.000 0.262 4 E C -0.842 175.757 176.600 -0.000 0.000 1.063 4 E CA 0.316 56.705 56.400 -0.018 0.000 0.944 4 E CB 0.715 30.400 29.700 -0.025 0.000 0.950 4 E HN 0.417 nan 8.360 nan 0.000 0.444 5 K N 0.502 120.905 120.400 0.005 0.000 2.512 5 K HA 0.502 4.823 4.320 0.001 0.000 0.263 5 K C -0.499 176.104 176.600 0.004 0.000 0.966 5 K CA -0.634 55.658 56.287 0.009 0.000 0.851 5 K CB 2.394 34.906 32.500 0.019 0.000 1.395 5 K HN 0.388 nan 8.250 nan 0.000 0.440 6 T N -0.628 113.925 114.554 -0.001 0.000 2.647 6 T HA 0.530 4.880 4.350 0.001 0.000 0.295 6 T C -1.454 173.243 174.700 -0.006 0.000 1.126 6 T CA -0.662 61.434 62.100 -0.006 0.000 1.040 6 T CB 1.294 70.155 68.868 -0.012 0.000 1.472 6 T HN 0.385 nan 8.240 nan 0.000 0.500 7 V N 1.525 121.434 119.914 -0.009 0.000 2.617 7 V HA 0.609 4.730 4.120 0.001 0.000 0.298 7 V C 1.170 177.257 176.094 -0.012 0.000 1.048 7 V CA -0.531 61.763 62.300 -0.011 0.000 0.964 7 V CB 1.214 33.031 31.823 -0.011 0.000 1.004 7 V HN 0.932 nan 8.190 nan 0.000 0.466 8 K N 1.514 121.905 120.400 -0.014 0.000 2.211 8 K HA 0.010 4.330 4.320 0.001 0.000 0.203 8 K C 0.545 177.135 176.600 -0.016 0.000 1.050 8 K CA 1.675 57.953 56.287 -0.014 0.000 0.945 8 K CB 0.120 32.611 32.500 -0.015 0.000 0.732 8 K HN 0.999 nan 8.250 nan 0.000 0.451 9 E N -0.431 119.756 120.200 -0.022 0.000 2.423 9 E HA 0.225 4.576 4.350 0.001 0.000 0.280 9 E C -1.494 175.077 176.600 -0.048 0.000 1.030 9 E CA -1.022 55.362 56.400 -0.028 0.000 0.812 9 E CB 0.954 30.636 29.700 -0.031 0.000 1.313 9 E HN -0.222 nan 8.360 nan 0.000 0.456 10 K N 1.260 121.624 120.400 -0.061 0.000 2.489 10 K HA 0.163 4.483 4.320 0.001 0.000 0.278 10 K C -0.413 176.105 176.600 -0.136 0.000 1.000 10 K CA 0.439 56.653 56.287 -0.123 0.000 1.012 10 K CB 0.221 32.641 32.500 -0.135 0.000 0.903 10 K HN 0.301 nan 8.250 nan 0.000 0.485 11 L N 1.738 122.865 121.223 -0.160 0.000 2.362 11 L HA 0.384 4.724 4.340 0.001 0.000 0.271 11 L C -0.152 176.536 176.870 -0.304 0.000 1.002 11 L CA -0.748 53.961 54.840 -0.219 0.000 0.818 11 L CB 2.068 44.065 42.059 -0.104 0.000 1.298 11 L HN 0.718 nan 8.230 nan 0.000 0.420 12 S N 0.974 116.363 115.700 -0.518 0.000 2.548 12 S HA 0.865 5.335 4.470 0.001 0.000 0.286 12 S C -1.082 173.087 174.600 -0.719 0.000 1.098 12 S CA -0.632 57.325 58.200 -0.406 0.000 0.930 12 S CB 1.804 64.891 63.200 -0.189 0.000 1.070 12 S HN 0.331 nan 8.310 nan 0.000 0.480 13 F N 0.189 120.189 119.950 0.083 0.000 2.626 13 F HA 0.728 5.255 4.527 0.001 0.000 0.311 13 F C -0.155 175.697 175.800 0.086 0.000 1.088 13 F CA -0.592 57.486 58.000 0.130 0.000 0.949 13 F CB 2.236 41.411 39.000 0.292 0.000 1.322 13 F HN 0.910 nan 8.300 nan 0.000 0.461 14 E N 0.327 120.681 120.200 0.256 0.000 2.407 14 E HA 0.829 5.180 4.350 0.001 0.000 0.279 14 E C -0.893 175.778 176.600 0.120 0.000 1.012 14 E CA -1.372 55.090 56.400 0.104 0.000 0.800 14 E CB 2.610 32.418 29.700 0.180 0.000 1.276 14 E HN 0.998 nan 8.360 nan 0.000 0.452 15 G N -0.042 108.750 108.800 -0.014 0.000 2.337 15 G HA2 0.275 4.235 3.960 0.001 0.000 0.298 15 G HA3 0.275 4.235 3.960 0.001 0.000 0.298 15 G C -1.443 173.473 174.900 0.027 0.000 1.335 15 G CA -0.381 44.783 45.100 0.107 0.000 0.875 15 G HN 0.664 nan 8.290 nan 0.000 0.579 16 V N 0.168 120.133 119.914 0.084 0.000 2.924 16 V HA 0.622 4.742 4.120 0.001 0.000 0.305 16 V C 1.191 177.287 176.094 0.003 0.000 1.073 16 V CA 0.840 63.171 62.300 0.052 0.000 1.098 16 V CB 1.255 33.111 31.823 0.055 0.000 1.000 16 V HN 1.742 nan 8.190 nan 0.000 0.484 17 G N 4.426 113.220 108.800 -0.010 0.000 2.356 17 G HA2 0.378 4.339 3.960 0.001 0.000 0.298 17 G HA3 0.378 4.339 3.960 0.001 0.000 0.298 17 G C 0.622 175.491 174.900 -0.052 0.000 1.145 17 G CA -0.324 44.760 45.100 -0.028 0.000 0.850 17 G HN 0.926 nan 8.290 nan 0.000 0.487 18 I N 1.006 121.508 120.570 -0.114 0.000 2.286 18 I HA -0.167 4.004 4.170 0.001 0.000 0.248 18 I C 1.913 177.894 176.117 -0.227 0.000 1.115 18 I CA 1.054 62.232 61.300 -0.204 0.000 1.392 18 I CB 0.188 37.998 38.000 -0.318 0.000 1.065 18 I HN 0.556 nan 8.210 nan 0.000 0.418 19 H N -0.456 118.587 119.070 -0.044 0.000 2.388 19 H HA -0.001 4.555 4.556 0.001 0.000 0.304 19 H C 2.356 177.651 175.328 -0.055 0.000 1.049 19 H CA 1.960 57.976 56.048 -0.054 0.000 1.371 19 H CB -0.547 29.184 29.762 -0.051 0.000 1.436 19 H HN 0.397 nan 8.280 nan 0.000 0.544 20 T N -2.255 112.344 114.554 0.074 0.000 2.951 20 T HA 0.077 4.427 4.350 0.001 0.000 0.268 20 T C 1.843 176.550 174.700 0.011 0.000 1.073 20 T CA 1.142 63.256 62.100 0.023 0.000 1.134 20 T CB -0.363 68.508 68.868 0.005 0.000 0.884 20 T HN 0.515 nan 8.240 nan 0.000 0.479 21 G N 1.412 110.217 108.800 0.008 0.000 2.155 21 G HA2 -0.240 3.720 3.960 0.001 0.000 0.257 21 G HA3 -0.240 3.720 3.960 0.001 0.000 0.257 21 G C -0.254 174.661 174.900 0.026 0.000 0.983 21 G CA 0.356 45.461 45.100 0.008 0.000 0.676 21 G HN 0.716 nan 8.290 nan 0.000 0.528 22 E N -1.067 119.150 120.200 0.028 0.000 2.227 22 E HA 0.554 4.904 4.350 0.001 0.000 0.268 22 E C -0.415 176.233 176.600 0.080 0.000 0.990 22 E CA -1.181 55.253 56.400 0.055 0.000 0.856 22 E CB 1.311 31.032 29.700 0.035 0.000 1.159 22 E HN 0.302 nan 8.360 nan 0.000 0.401 23 Y N 1.798 122.104 120.300 0.010 0.000 2.335 23 Y HA 0.240 4.791 4.550 0.001 0.000 0.331 23 Y C -0.508 175.409 175.900 0.028 0.000 1.094 23 Y CA -0.167 57.946 58.100 0.021 0.000 1.253 23 Y CB 0.628 39.099 38.460 0.019 0.000 1.203 23 Y HN 0.510 nan 8.280 nan 0.000 0.508 24 S N 5.692 120.939 115.700 -0.754 0.000 2.627 24 S HA 0.642 5.112 4.470 0.001 0.000 0.283 24 S C -1.431 172.765 174.600 -0.674 0.000 1.127 24 S CA -1.268 56.596 58.200 -0.559 0.000 0.863 24 S CB 2.283 65.357 63.200 -0.211 0.000 1.121 24 S HN 0.766 nan 8.310 nan 0.000 0.479 25 K N 0.864 121.073 120.400 -0.318 0.000 2.422 25 K HA 0.690 5.011 4.320 0.001 0.000 0.251 25 K C -1.765 174.845 176.600 0.017 0.000 0.933 25 K CA -0.869 55.342 56.287 -0.127 0.000 0.798 25 K CB 1.375 33.855 32.500 -0.033 0.000 1.238 25 K HN 0.780 nan 8.250 nan 0.000 0.428 26 L N 4.450 125.736 121.223 0.105 0.000 2.333 26 L HA 0.621 4.961 4.340 0.001 0.000 0.269 26 L C -0.526 176.408 176.870 0.106 0.000 1.010 26 L CA -1.153 53.773 54.840 0.143 0.000 0.818 26 L CB 1.879 44.074 42.059 0.227 0.000 1.306 26 L HN 0.568 nan 8.230 nan 0.000 0.430 27 I N 3.112 123.708 120.570 0.043 0.000 2.529 27 I HA 0.336 4.507 4.170 0.001 0.000 0.284 27 I C -0.613 175.362 176.117 -0.237 0.000 1.088 27 I CA -0.249 60.976 61.300 -0.125 0.000 1.062 27 I CB 2.195 40.098 38.000 -0.163 0.000 1.218 27 I HN 0.422 nan 8.210 nan 0.000 0.442 28 I N 5.591 126.049 120.570 -0.186 0.000 2.322 28 I HA 0.219 4.389 4.170 0.001 0.000 0.292 28 I C 0.025 175.989 176.117 -0.256 0.000 1.060 28 I CA -0.331 60.882 61.300 -0.145 0.000 1.309 28 I CB 0.191 38.184 38.000 -0.011 0.000 1.415 28 I HN 0.439 nan 8.210 nan 0.000 0.492 29 H N 6.890 125.943 119.070 -0.028 0.000 2.473 29 H HA 0.342 4.898 4.556 0.001 0.000 0.327 29 H C -2.313 172.988 175.328 -0.045 0.000 1.105 29 H CA -2.022 54.002 56.048 -0.038 0.000 1.280 29 H CB 1.471 31.202 29.762 -0.052 0.000 1.450 29 H HN 0.240 nan 8.280 nan 0.000 0.492 30 P HA 0.079 nan 4.420 nan 0.000 0.272 30 P C -0.142 177.166 177.300 0.014 0.000 1.223 30 P CA 0.053 63.166 63.100 0.023 0.000 0.784 30 P CB 1.084 32.791 31.700 0.012 0.000 0.923 31 E N 0.848 121.040 120.200 -0.013 0.000 2.383 31 E HA 0.204 4.555 4.350 0.001 0.000 0.275 31 E C -0.478 176.099 176.600 -0.037 0.000 0.918 31 E CA -0.860 55.519 56.400 -0.034 0.000 0.764 31 E CB 1.903 31.572 29.700 -0.051 0.000 1.252 31 E HN 0.425 nan 8.360 nan 0.000 0.449 32 K N 0.459 120.832 120.400 -0.045 0.000 2.132 32 K HA 0.294 4.615 4.320 0.001 0.000 0.240 32 K C -0.260 176.315 176.600 -0.042 0.000 1.036 32 K CA -0.477 55.786 56.287 -0.040 0.000 0.888 32 K CB 0.456 32.931 32.500 -0.042 0.000 1.071 32 K HN 0.131 nan 8.250 nan 0.000 0.502 33 E N -0.294 119.885 120.200 -0.034 0.000 2.442 33 E HA 0.102 4.453 4.350 0.001 0.000 0.262 33 E C 0.855 177.431 176.600 -0.040 0.000 1.004 33 E CA 1.641 58.022 56.400 -0.032 0.000 0.928 33 E CB 0.174 29.860 29.700 -0.024 0.000 0.937 33 E HN 0.841 nan 8.360 nan 0.000 0.446 34 G N 2.074 110.849 108.800 -0.041 0.000 2.184 34 G HA2 -0.354 3.606 3.960 0.001 0.000 0.264 34 G HA3 -0.354 3.606 3.960 0.001 0.000 0.264 34 G C 1.143 176.006 174.900 -0.061 0.000 0.975 34 G CA 0.695 45.768 45.100 -0.045 0.000 0.642 34 G HN 0.545 nan 8.290 nan 0.000 0.536 35 T N 0.186 114.698 114.554 -0.071 0.000 2.812 35 T HA 0.400 4.750 4.350 0.001 0.000 0.264 35 T C 1.920 176.556 174.700 -0.107 0.000 1.042 35 T CA 2.040 64.082 62.100 -0.096 0.000 1.140 35 T CB -0.362 68.447 68.868 -0.099 0.000 0.870 35 T HN 2.234 nan 8.240 nan 0.000 0.445 36 G N 1.133 109.874 108.800 -0.097 0.000 2.728 36 G HA2 -0.106 3.855 3.960 0.001 0.000 0.294 36 G HA3 -0.106 3.855 3.960 0.001 0.000 0.294 36 G C -0.885 173.917 174.900 -0.163 0.000 1.342 36 G CA -0.862 44.164 45.100 -0.123 0.000 0.866 36 G HN 0.302 nan 8.290 nan 0.000 0.534 37 I N 1.681 122.105 120.570 -0.243 0.000 2.331 37 I HA 0.599 4.770 4.170 0.001 0.000 0.292 37 I C 0.913 176.851 176.117 -0.299 0.000 0.998 37 I CA -0.121 60.993 61.300 -0.310 0.000 1.267 37 I CB 0.982 38.695 38.000 -0.478 0.000 1.386 37 I HN 0.891 nan 8.210 nan 0.000 0.476 38 R N 4.403 124.729 120.500 -0.291 0.000 2.680 38 R HA 0.654 4.995 4.340 0.001 0.000 0.269 38 R C -1.855 174.302 176.300 -0.239 0.000 1.026 38 R CA -0.739 55.247 56.100 -0.189 0.000 0.889 38 R CB 1.461 31.735 30.300 -0.043 0.000 1.241 38 R HN 0.110 nan 8.270 nan 0.000 0.463 39 F N 0.781 120.726 119.950 -0.008 0.000 2.450 39 F HA 0.622 5.150 4.527 0.001 0.000 0.328 39 F C -0.347 175.511 175.800 0.097 0.000 1.068 39 F CA -0.776 57.240 58.000 0.026 0.000 1.007 39 F CB 1.432 40.409 39.000 -0.039 0.000 1.251 39 F HN 0.439 nan 8.300 nan 0.000 0.492 40 F N 2.429 122.416 119.950 0.063 0.000 2.585 40 F HA 0.494 5.022 4.527 0.001 0.000 0.319 40 F C -1.076 174.669 175.800 -0.092 0.000 1.165 40 F CA -0.806 57.087 58.000 -0.179 0.000 0.949 40 F CB 1.236 40.032 39.000 -0.341 0.000 1.218 40 F HN 0.371 nan 8.300 nan 0.000 0.453 41 K N 5.236 125.220 120.400 -0.692 0.000 2.553 41 K HA 0.294 4.615 4.320 0.001 0.000 0.250 41 K C -0.728 175.502 176.600 -0.617 0.000 0.953 41 K CA -0.527 55.452 56.287 -0.513 0.000 0.800 41 K CB 1.100 33.462 32.500 -0.230 0.000 1.243 41 K HN 0.752 nan 8.250 nan 0.000 0.435 42 N N 2.658 121.047 118.700 -0.520 0.000 2.714 42 N HA -0.211 4.529 4.740 0.001 0.000 0.252 42 N C 0.478 175.728 175.510 -0.434 0.000 1.014 42 N CA 1.648 54.477 53.050 -0.368 0.000 0.735 42 N CB -1.143 37.212 38.487 -0.221 0.000 0.924 42 N HN 1.122 nan 8.380 nan 0.000 0.540 43 G N -2.628 105.732 108.800 -0.734 0.000 2.168 43 G HA2 -0.326 3.634 3.960 0.001 0.000 0.263 43 G HA3 -0.326 3.634 3.960 0.001 0.000 0.263 43 G C 0.030 174.746 174.900 -0.307 0.000 0.977 43 G CA 0.515 45.377 45.100 -0.397 0.000 0.659 43 G HN 0.507 nan 8.290 nan 0.000 0.533 44 V N 0.447 120.041 119.914 -0.533 0.000 2.495 44 V HA 0.575 4.695 4.120 0.001 0.000 0.298 44 V C -0.239 175.769 176.094 -0.144 0.000 1.031 44 V CA -1.150 61.045 62.300 -0.176 0.000 0.871 44 V CB 1.468 33.227 31.823 -0.106 0.000 0.988 44 V HN 0.225 nan 8.190 nan 0.000 0.432 45 Y N 4.907 125.330 120.300 0.205 0.000 2.327 45 Y HA 0.547 5.097 4.550 0.001 0.000 0.336 45 Y C 0.380 176.302 175.900 0.037 0.000 1.035 45 Y CA -0.289 57.924 58.100 0.190 0.000 1.165 45 Y CB 1.130 39.676 38.460 0.143 0.000 1.181 45 Y HN 0.439 nan 8.280 nan 0.000 0.494 46 I N 6.837 127.462 120.570 0.092 0.000 2.390 46 I HA 0.306 4.477 4.170 0.001 0.000 0.283 46 I C -2.559 173.399 176.117 -0.266 0.000 1.016 46 I CA -2.377 58.811 61.300 -0.187 0.000 1.151 46 I CB 1.365 39.336 38.000 -0.048 0.000 1.293 46 I HN 0.333 nan 8.210 nan 0.000 0.458 47 P HA 0.020 nan 4.420 nan 0.000 0.268 47 P C -0.148 177.000 177.300 -0.253 0.000 1.205 47 P CA -0.226 62.591 63.100 -0.470 0.000 0.771 47 P CB 0.760 32.093 31.700 -0.611 0.000 0.858 48 A N 4.633 127.384 122.820 -0.115 0.000 3.063 48 A HA 0.196 4.516 4.320 0.001 0.000 0.263 48 A C 0.267 177.807 177.584 -0.074 0.000 1.736 48 A CA 0.070 52.098 52.037 -0.015 0.000 1.408 48 A CB -0.837 18.094 19.000 -0.115 0.000 1.108 48 A HN 0.441 nan 8.150 nan 0.000 0.621 49 R N -0.772 119.743 120.500 0.025 0.000 2.837 49 R HA 0.385 4.725 4.340 0.001 0.000 0.271 49 R C 0.748 177.070 176.300 0.037 0.000 0.993 49 R CA -0.592 55.517 56.100 0.015 0.000 0.931 49 R CB 0.870 31.170 30.300 0.001 0.000 1.206 49 R HN 0.750 nan 8.270 nan 0.000 0.474 50 H N -0.067 119.022 119.070 0.032 0.000 2.457 50 H HA -0.077 4.480 4.556 0.001 0.000 0.297 50 H C 0.638 175.934 175.328 -0.053 0.000 1.092 50 H CA 1.639 57.682 56.048 -0.008 0.000 1.309 50 H CB 0.063 29.801 29.762 -0.040 0.000 1.382 50 H HN 0.615 nan 8.280 nan 0.000 0.535 51 E N 0.114 120.000 120.200 -0.524 0.000 2.338 51 E HA -0.054 4.297 4.350 0.001 0.000 0.197 51 E C 0.466 176.693 176.600 -0.622 0.000 1.007 51 E CA 0.943 57.014 56.400 -0.547 0.000 0.849 51 E CB -0.133 29.073 29.700 -0.824 0.000 0.774 51 E HN 0.657 nan 8.360 nan 0.000 0.506 52 F N -0.464 119.409 119.950 -0.128 0.000 2.664 52 F HA 0.156 4.683 4.527 0.001 0.000 0.303 52 F C 0.359 176.135 175.800 -0.039 0.000 1.092 52 F CA -0.391 57.563 58.000 -0.077 0.000 1.305 52 F CB 0.352 39.282 39.000 -0.117 0.000 1.054 52 F HN -0.257 nan 8.300 nan 0.000 0.565 53 V N 1.918 121.876 119.914 0.074 0.000 2.572 53 V HA 0.032 4.152 4.120 0.001 0.000 0.291 53 V C 1.078 177.195 176.094 0.039 0.000 1.039 53 V CA 0.220 62.547 62.300 0.046 0.000 1.055 53 V CB 1.199 33.041 31.823 0.031 0.000 0.969 53 V HN 0.246 nan 8.190 nan 0.000 0.482 54 V N 1.224 121.166 119.914 0.046 0.000 3.548 54 V HA 0.448 4.569 4.120 0.001 0.000 0.279 54 V C 0.209 176.367 176.094 0.107 0.000 1.446 54 V CA 0.287 62.623 62.300 0.060 0.000 1.023 54 V CB -0.334 31.524 31.823 0.057 0.000 0.820 54 V HN 0.909 nan 8.190 nan 0.000 0.438 55 H N 0.346 119.392 119.070 -0.040 0.000 3.086 55 H HA 0.594 5.151 4.556 0.001 0.000 0.353 55 H C 0.054 175.344 175.328 -0.064 0.000 1.134 55 H CA 0.621 56.640 56.048 -0.049 0.000 1.248 55 H CB 2.282 32.007 29.762 -0.063 0.000 1.878 55 H HN 0.128 nan 8.280 nan 0.000 0.527 56 T N 0.395 114.635 114.554 -0.525 0.000 3.209 56 T HA 0.245 4.595 4.350 0.001 0.000 0.295 56 T C -0.336 174.151 174.700 -0.356 0.000 0.977 56 T CA -0.654 61.256 62.100 -0.317 0.000 0.922 56 T CB -0.267 68.520 68.868 -0.134 0.000 1.152 56 T HN 0.417 nan 8.240 nan 0.000 0.527 57 N N 3.260 121.522 118.700 -0.731 0.000 2.462 57 N HA 0.281 5.021 4.740 0.001 0.000 0.242 57 N C 0.030 175.426 175.510 -0.190 0.000 1.010 57 N CA -0.212 52.562 53.050 -0.460 0.000 0.939 57 N CB 0.117 38.390 38.487 -0.356 0.000 1.127 57 N HN 0.297 nan 8.380 nan 0.000 0.509 58 H N -1.523 117.603 119.070 0.093 0.000 3.636 58 H HA -0.180 4.377 4.556 0.001 0.000 0.179 58 H C -0.327 175.180 175.328 0.299 0.000 0.968 58 H CA 1.145 57.295 56.048 0.169 0.000 1.220 58 H CB -1.534 28.267 29.762 0.065 0.000 1.023 58 H HN 0.681 nan 8.280 nan 0.000 0.366 59 S N -1.673 114.161 115.700 0.222 0.000 2.686 59 S HA 0.384 4.855 4.470 0.001 0.000 0.273 59 S C -0.662 173.744 174.600 -0.323 0.000 1.060 59 S CA -0.405 57.779 58.200 -0.027 0.000 0.845 59 S CB 2.358 65.667 63.200 0.181 0.000 1.086 59 S HN 0.128 nan 8.310 nan 0.000 0.461 60 T N 2.611 116.856 114.554 -0.514 0.000 2.743 60 T HA 0.619 4.970 4.350 0.001 0.000 0.292 60 T C -1.425 173.165 174.700 -0.184 0.000 0.972 60 T CA -0.403 61.481 62.100 -0.360 0.000 0.967 60 T CB 0.554 69.186 68.868 -0.393 0.000 0.926 60 T HN 0.553 nan 8.240 nan 0.000 0.459 61 D N 2.820 123.167 120.400 -0.088 0.000 2.342 61 D HA 0.583 5.223 4.640 0.001 0.000 0.243 61 D C -0.186 176.072 176.300 -0.070 0.000 1.019 61 D CA -0.486 53.467 54.000 -0.078 0.000 0.864 61 D CB 1.872 42.667 40.800 -0.008 0.000 1.315 61 D HN 0.308 nan 8.370 nan 0.000 0.468 62 L N 0.303 121.452 121.223 -0.124 0.000 2.319 62 L HA 0.887 5.228 4.340 0.001 0.000 0.267 62 L C 0.667 177.521 176.870 -0.026 0.000 1.011 62 L CA -0.796 54.005 54.840 -0.065 0.000 0.818 62 L CB 2.256 44.227 42.059 -0.147 0.000 1.316 62 L HN 0.512 nan 8.230 nan 0.000 0.432 70 K N 3.916 124.019 120.400 -0.495 0.000 3.071 70 K HA -0.166 4.154 4.320 0.001 0.000 0.262 70 K C 0.882 177.363 176.600 -0.198 0.000 0.977 70 K CA 1.325 57.345 56.287 -0.445 0.000 0.721 70 K CB -1.822 30.317 32.500 -0.602 0.000 1.293 70 K HN 1.903 nan 8.250 nan 0.000 0.475 71 G N -0.690 108.043 108.800 -0.111 0.000 2.184 71 G HA2 -0.300 3.661 3.960 0.001 0.000 0.264 71 G HA3 -0.300 3.661 3.960 0.001 0.000 0.264 71 G C -0.183 174.677 174.900 -0.067 0.000 0.975 71 G CA 0.436 45.490 45.100 -0.077 0.000 0.642 71 G HN 0.322 nan 8.290 nan 0.000 0.536 72 Q N 0.225 119.990 119.800 -0.058 0.000 2.322 72 Q HA 0.621 4.961 4.340 0.001 0.000 0.265 72 Q C 0.390 176.366 176.000 -0.040 0.000 0.985 72 Q CA -0.234 55.530 55.803 -0.065 0.000 0.849 72 Q CB 1.485 30.166 28.738 -0.095 0.000 1.274 72 Q HN 0.605 nan 8.270 nan 0.000 0.449 73 R N 1.915 122.378 120.500 -0.063 0.000 2.778 73 R HA 0.750 5.091 4.340 0.001 0.000 0.277 73 R C -0.283 175.950 176.300 -0.111 0.000 0.977 73 R CA -0.706 55.351 56.100 -0.071 0.000 0.950 73 R CB 1.770 32.032 30.300 -0.064 0.000 1.165 73 R HN 0.479 nan 8.270 nan 0.000 0.474 74 I N 1.964 122.442 120.570 -0.154 0.000 2.500 74 I HA 0.300 4.470 4.170 0.001 0.000 0.286 74 I C -0.486 175.507 176.117 -0.207 0.000 1.063 74 I CA -0.744 60.430 61.300 -0.210 0.000 1.062 74 I CB 2.051 39.832 38.000 -0.364 0.000 1.223 74 I HN 0.332 nan 8.210 nan 0.000 0.435 75 K N 3.314 123.629 120.400 -0.141 0.000 2.118 75 K HA 0.504 4.824 4.320 0.001 0.000 0.264 75 K C -0.048 176.492 176.600 -0.100 0.000 1.000 75 K CA -0.412 55.816 56.287 -0.097 0.000 0.929 75 K CB 1.044 33.522 32.500 -0.036 0.000 1.021 75 K HN 0.684 nan 8.250 nan 0.000 0.463 76 T N -0.667 113.836 114.554 -0.084 0.000 3.655 76 T HA -0.102 4.248 4.350 0.001 0.000 0.396 76 T C 0.609 175.223 174.700 -0.144 0.000 0.764 76 T CA 0.706 62.738 62.100 -0.113 0.000 2.058 76 T CB -1.920 66.904 68.868 -0.072 0.000 1.737 76 T HN 0.590 nan 8.240 nan 0.000 0.746 77 V N -0.909 118.900 119.914 -0.174 0.000 3.608 77 V HA 0.047 4.168 4.120 0.001 0.000 0.269 77 V C 2.389 178.475 176.094 -0.013 0.000 1.245 77 V CA 0.959 63.194 62.300 -0.108 0.000 1.138 77 V CB 0.048 31.723 31.823 -0.246 0.000 0.841 77 V HN 0.762 nan 8.190 nan 0.000 0.451 78 E N 1.278 121.428 120.200 -0.082 0.000 2.118 78 E HA -0.328 4.023 4.350 0.001 0.000 0.195 78 E C 1.832 178.468 176.600 0.061 0.000 0.992 78 E CA 2.393 58.782 56.400 -0.018 0.000 0.804 78 E CB -0.907 28.800 29.700 0.012 0.000 0.741 78 E HN 0.851 nan 8.360 nan 0.000 0.458 79 H N -0.066 119.039 119.070 0.058 0.000 2.333 79 H HA 0.006 4.563 4.556 0.001 0.000 0.302 79 H C 2.275 177.720 175.328 0.196 0.000 1.075 79 H CA 0.760 56.911 56.048 0.171 0.000 1.348 79 H CB 0.113 30.183 29.762 0.513 0.000 1.393 79 H HN 0.127 nan 8.280 nan 0.000 0.509 80 I N 1.290 121.998 120.570 0.230 0.000 2.315 80 I HA -0.201 3.969 4.170 0.001 0.000 0.248 80 I C 1.899 178.009 176.117 -0.011 0.000 1.117 80 I CA 1.159 62.382 61.300 -0.128 0.000 1.404 80 I CB -0.309 37.435 38.000 -0.426 0.000 1.071 80 I HN 0.189 nan 8.210 nan 0.000 0.419 81 L N -0.759 120.507 121.223 0.071 0.000 2.093 81 L HA -0.163 4.177 4.340 0.001 0.000 0.208 81 L C 2.625 179.580 176.870 0.141 0.000 1.085 81 L CA 1.431 56.351 54.840 0.133 0.000 0.755 81 L CB -0.810 41.337 42.059 0.146 0.000 0.904 81 L HN 0.270 nan 8.230 nan 0.000 0.435 82 S N -0.245 115.423 115.700 -0.054 0.000 2.356 82 S HA -0.148 4.322 4.470 0.001 0.000 0.223 82 S C 1.980 176.563 174.600 -0.029 0.000 1.032 82 S CA 1.283 59.343 58.200 -0.232 0.000 1.005 82 S CB -0.088 62.508 63.200 -1.007 0.000 0.867 82 S HN 0.178 nan 8.310 nan 0.000 0.449 83 V N 2.210 122.202 119.914 0.130 0.000 2.343 83 V HA -0.146 3.974 4.120 0.001 0.000 0.247 83 V C 2.373 178.586 176.094 0.198 0.000 1.051 83 V CA 1.778 64.253 62.300 0.292 0.000 1.036 83 V CB -0.694 31.360 31.823 0.385 0.000 0.654 83 V HN 0.471 nan 8.190 nan 0.000 0.451 84 L N -0.760 120.551 121.223 0.148 0.000 2.046 84 L HA -0.231 4.109 4.340 0.001 0.000 0.208 84 L C 2.521 179.473 176.870 0.137 0.000 1.077 84 L CA 2.161 57.098 54.840 0.162 0.000 0.747 84 L CB -0.821 41.362 42.059 0.206 0.000 0.896 84 L HN 0.476 nan 8.230 nan 0.000 0.432 85 H N 0.231 119.213 119.070 -0.147 0.000 2.321 85 H HA -0.150 4.406 4.556 0.001 0.000 0.300 85 H C 2.425 177.610 175.328 -0.239 0.000 1.087 85 H CA 1.260 56.944 56.048 -0.607 0.000 1.319 85 H CB 0.207 29.590 29.762 -0.633 0.000 1.379 85 H HN 0.205 nan 8.280 nan 0.000 0.501 86 L N 0.467 121.673 121.223 -0.028 0.000 2.131 86 L HA -0.184 4.157 4.340 0.001 0.000 0.210 86 L C 2.015 178.972 176.870 0.146 0.000 1.092 86 L CA 0.805 55.656 54.840 0.017 0.000 0.759 86 L CB -0.061 42.050 42.059 0.087 0.000 0.903 86 L HN 0.357 nan 8.230 nan 0.000 0.435 87 L N -0.914 120.398 121.223 0.149 0.000 2.592 87 L HA 0.068 4.408 4.340 0.001 0.000 0.227 87 L C 0.494 177.417 176.870 0.088 0.000 1.127 87 L CA 0.040 54.951 54.840 0.118 0.000 0.884 87 L CB -0.122 41.972 42.059 0.059 0.000 1.065 87 L HN 0.243 nan 8.230 nan 0.000 0.457 88 E N 0.411 120.663 120.200 0.085 0.000 2.586 88 E HA -0.220 4.130 4.350 0.001 0.000 0.259 88 E C -0.070 176.575 176.600 0.076 0.000 1.107 88 E CA 0.107 56.555 56.400 0.080 0.000 0.754 88 E CB -0.884 28.880 29.700 0.108 0.000 1.335 88 E HN 0.265 nan 8.360 nan 0.000 0.411 89 I N 1.605 122.230 120.570 0.091 0.000 2.436 89 I HA -0.021 4.149 4.170 0.001 0.000 0.289 89 I C 2.010 178.210 176.117 0.137 0.000 1.083 89 I CA 1.160 62.510 61.300 0.083 0.000 1.372 89 I CB 0.370 38.409 38.000 0.064 0.000 1.408 89 I HN 0.130 nan 8.210 nan 0.000 0.516 90 T N 1.860 116.462 114.554 0.081 0.000 3.014 90 T HA 0.189 4.540 4.350 0.001 0.000 0.250 90 T C 0.613 175.308 174.700 -0.007 0.000 1.060 90 T CA -0.061 62.084 62.100 0.075 0.000 1.040 90 T CB 0.250 69.136 68.868 0.029 0.000 0.971 90 T HN 0.468 nan 8.240 nan 0.000 0.497 91 N N 1.774 120.461 118.700 -0.021 0.000 2.540 91 N HA 0.549 5.290 4.740 0.001 0.000 0.275 91 N C -1.219 174.260 175.510 -0.050 0.000 1.053 91 N CA -0.303 52.717 53.050 -0.050 0.000 0.876 91 N CB 2.667 41.128 38.487 -0.043 0.000 1.284 91 N HN 0.406 nan 8.380 nan 0.000 0.518 92 V N -1.180 118.687 119.914 -0.077 0.000 3.236 92 V HA 0.615 4.735 4.120 0.001 0.000 0.287 92 V C -0.705 175.335 176.094 -0.089 0.000 1.491 92 V CA -0.708 61.552 62.300 -0.066 0.000 1.037 92 V CB 1.939 33.717 31.823 -0.075 0.000 1.160 92 V HN 0.359 nan 8.190 nan 0.000 0.453 93 T N 3.315 117.857 114.554 -0.021 0.000 2.786 93 T HA 0.673 5.024 4.350 0.001 0.000 0.283 93 T C -0.306 174.408 174.700 0.023 0.000 0.992 93 T CA -0.049 62.061 62.100 0.016 0.000 0.954 93 T CB 0.907 69.841 68.868 0.110 0.000 0.934 93 T HN 0.653 nan 8.240 nan 0.000 0.440 94 I N 3.452 123.946 120.570 -0.126 0.000 2.282 94 I HA 0.221 4.392 4.170 0.001 0.000 0.290 94 I C 0.763 176.961 176.117 0.135 0.000 1.090 94 I CA -0.453 60.787 61.300 -0.100 0.000 1.231 94 I CB 0.418 38.166 38.000 -0.419 0.000 1.434 94 I HN 0.585 nan 8.210 nan 0.000 0.487 95 E N 6.284 126.621 120.200 0.228 0.000 2.290 95 E HA 0.308 4.658 4.350 0.001 0.000 0.277 95 E C -1.211 175.513 176.600 0.207 0.000 1.035 95 E CA -0.441 56.148 56.400 0.315 0.000 0.873 95 E CB 1.065 31.027 29.700 0.436 0.000 1.029 95 E HN 0.327 nan 8.360 nan 0.000 0.419 96 V N 6.961 126.974 119.914 0.164 0.000 2.409 96 V HA 0.294 4.414 4.120 0.001 0.000 0.291 96 V C 0.010 176.121 176.094 0.029 0.000 1.020 96 V CA -0.618 61.737 62.300 0.091 0.000 0.848 96 V CB 1.325 33.194 31.823 0.076 0.000 0.990 96 V HN 0.669 nan 8.190 nan 0.000 0.430 97 I N 5.294 125.877 120.570 0.022 0.000 2.361 97 I HA 0.737 4.907 4.170 0.001 0.000 0.282 97 I C 0.809 176.909 176.117 -0.028 0.000 1.075 97 I CA 0.277 61.581 61.300 0.005 0.000 1.205 97 I CB 0.668 38.690 38.000 0.036 0.000 1.406 97 I HN 0.882 nan 8.210 nan 0.000 0.481 98 G N 4.552 113.330 108.800 -0.036 0.000 2.340 98 G HA2 -0.081 3.880 3.960 0.001 0.000 0.282 98 G HA3 -0.081 3.880 3.960 0.001 0.000 0.282 98 G C -0.477 174.391 174.900 -0.053 0.000 1.312 98 G CA -0.676 44.397 45.100 -0.044 0.000 0.942 98 G HN 0.364 nan 8.290 nan 0.000 0.495 99 N N 0.536 119.204 118.700 -0.053 0.000 2.184 99 N HA 0.196 4.936 4.740 0.001 0.000 0.206 99 N C 0.123 175.592 175.510 -0.068 0.000 1.151 99 N CA 0.696 53.709 53.050 -0.062 0.000 0.878 99 N CB 1.899 40.354 38.487 -0.053 0.000 1.014 99 N HN 0.744 nan 8.380 nan 0.000 0.512 100 E N 0.343 120.507 120.200 -0.061 0.000 2.390 100 E HA 0.234 4.584 4.350 0.001 0.000 0.280 100 E C -1.181 175.396 176.600 -0.038 0.000 0.992 100 E CA -0.632 55.735 56.400 -0.056 0.000 0.790 100 E CB 1.701 31.383 29.700 -0.031 0.000 1.248 100 E HN -0.234 nan 8.360 nan 0.000 0.447 101 I N 3.206 123.762 120.570 -0.025 0.000 2.529 101 I HA 0.210 4.381 4.170 0.001 0.000 0.284 101 I C -2.065 174.093 176.117 0.069 0.000 1.082 101 I CA -2.234 59.093 61.300 0.044 0.000 1.406 101 I CB 0.019 38.061 38.000 0.071 0.000 1.405 101 I HN 0.417 nan 8.210 nan 0.000 0.548 102 P HA 0.042 nan 4.420 nan 0.000 0.265 102 P C 0.821 178.185 177.300 0.106 0.000 1.193 102 P CA 0.044 63.193 63.100 0.081 0.000 0.765 102 P CB 0.815 32.579 31.700 0.105 0.000 0.823 103 I N 4.330 124.924 120.570 0.039 0.000 2.716 103 I HA -0.067 4.104 4.170 0.001 0.000 0.259 103 I C 1.161 177.281 176.117 0.006 0.000 1.172 103 I CA 1.027 62.352 61.300 0.042 0.000 1.478 103 I CB -0.528 37.465 38.000 -0.011 0.000 1.104 103 I HN 0.371 nan 8.210 nan 0.000 0.439 104 L N -0.140 121.068 121.223 -0.025 0.000 6.079 104 L HA -0.413 3.928 4.340 0.001 0.000 0.053 104 L C 1.105 177.953 176.870 -0.036 0.000 2.483 104 L CA 1.560 56.366 54.840 -0.057 0.000 1.581 104 L CB -1.626 40.316 42.059 -0.195 0.000 2.843 104 L HN 0.402 nan 8.230 nan 0.000 1.020 105 D N 0.898 121.269 120.400 -0.048 0.000 2.328 105 D HA 0.186 4.826 4.640 0.001 0.000 0.221 105 D C 1.255 177.530 176.300 -0.042 0.000 1.072 105 D CA 0.949 54.928 54.000 -0.035 0.000 0.850 105 D CB 0.690 41.476 40.800 -0.024 0.000 0.922 105 D HN 0.972 nan 8.370 nan 0.000 0.516 106 G N -0.000 108.792 108.800 -0.012 0.000 2.194 106 G HA2 -0.263 3.697 3.960 0.001 0.000 0.236 106 G HA3 -0.263 3.697 3.960 0.001 0.000 0.236 106 G C 0.400 175.295 174.900 -0.009 0.000 0.987 106 G CA 0.484 45.596 45.100 0.021 0.000 0.635 106 G HN 0.861 nan 8.290 nan 0.000 0.520 107 S N -1.358 114.298 115.700 -0.074 0.000 2.801 107 S HA 0.743 5.213 4.470 0.001 0.000 0.312 107 S C 1.108 175.605 174.600 -0.171 0.000 1.112 107 S CA 0.365 58.440 58.200 -0.208 0.000 0.943 107 S CB 1.658 64.742 63.200 -0.193 0.000 1.269 107 S HN 1.427 nan 8.310 nan 0.000 0.558 108 G N -0.772 107.844 108.800 -0.307 0.000 3.337 108 G HA2 0.097 4.058 3.960 0.001 0.000 0.246 108 G HA3 0.097 4.058 3.960 0.001 0.000 0.246 108 G C 0.818 175.789 174.900 0.118 0.000 1.131 108 G CA -0.447 44.701 45.100 0.081 0.000 0.773 108 G HN 0.727 nan 8.290 nan 0.000 0.544 109 W N 1.190 122.405 121.300 -0.142 0.000 2.315 109 W HA -0.197 4.464 4.660 0.001 0.000 0.323 109 W C 1.839 178.388 176.519 0.050 0.000 1.233 109 W CA 1.713 59.039 57.345 -0.032 0.000 1.267 109 W CB 0.007 29.425 29.460 -0.071 0.000 1.160 109 W HN 0.422 nan 8.180 nan 0.000 0.474 110 E N -0.354 119.767 120.200 -0.132 0.000 2.058 110 E HA -0.257 4.093 4.350 0.001 0.000 0.194 110 E C 2.224 178.777 176.600 -0.078 0.000 0.997 110 E CA 2.109 58.392 56.400 -0.195 0.000 0.801 110 E CB -0.881 28.737 29.700 -0.137 0.000 0.746 110 E HN 0.329 nan 8.360 nan 0.000 0.450 111 F N -0.768 119.092 119.950 -0.151 0.000 2.102 111 F HA -0.239 4.288 4.527 0.001 0.000 0.298 111 F C 2.397 178.164 175.800 -0.056 0.000 1.105 111 F CA 0.856 58.698 58.000 -0.262 0.000 1.239 111 F CB -0.413 38.454 39.000 -0.221 0.000 0.991 111 F HN 0.164 nan 8.300 nan 0.000 0.474 112 Y N 1.466 121.807 120.300 0.068 0.000 2.128 112 Y HA -0.248 4.302 4.550 0.001 0.000 0.284 112 Y C 2.460 178.271 175.900 -0.148 0.000 1.154 112 Y CA 1.684 59.776 58.100 -0.013 0.000 1.149 112 Y CB -0.405 38.053 38.460 -0.003 0.000 0.976 112 Y HN -0.047 nan 8.280 nan 0.000 0.505 113 E N 0.059 120.064 120.200 -0.326 0.000 2.077 113 E HA -0.204 4.147 4.350 0.001 0.000 0.193 113 E C 2.391 178.865 176.600 -0.210 0.000 0.989 113 E CA 1.174 57.317 56.400 -0.429 0.000 0.800 113 E CB -0.699 28.585 29.700 -0.694 0.000 0.746 113 E HN 0.563 nan 8.360 nan 0.000 0.452 114 A N 1.133 123.920 122.820 -0.054 0.000 1.873 114 A HA -0.116 4.204 4.320 0.001 0.000 0.215 114 A C 2.345 179.950 177.584 0.035 0.000 1.186 114 A CA 1.090 53.163 52.037 0.059 0.000 0.616 114 A CB -0.627 18.549 19.000 0.293 0.000 0.823 114 A HN 0.158 nan 8.150 nan 0.000 0.442 115 I N -1.071 119.530 120.570 0.052 0.000 2.252 115 I HA -0.215 3.955 4.170 0.001 0.000 0.245 115 I C 2.681 178.739 176.117 -0.099 0.000 1.102 115 I CA 1.464 62.765 61.300 0.002 0.000 1.385 115 I CB -0.327 37.682 38.000 0.015 0.000 1.064 115 I HN 0.353 nan 8.210 nan 0.000 0.414 116 R N 1.758 122.119 120.500 -0.231 0.000 2.105 116 R HA -0.188 4.153 4.340 0.001 0.000 0.239 116 R C 1.896 178.109 176.300 -0.146 0.000 1.135 116 R CA 1.527 57.462 56.100 -0.276 0.000 0.967 116 R CB -0.018 29.977 30.300 -0.507 0.000 0.861 116 R HN 0.317 nan 8.270 nan 0.000 0.442 117 K N -0.232 120.099 120.400 -0.115 0.000 2.525 117 K HA 0.054 4.374 4.320 0.001 0.000 0.192 117 K C 0.155 176.727 176.600 -0.045 0.000 1.029 117 K CA 0.201 56.447 56.287 -0.067 0.000 1.029 117 K CB 0.149 32.615 32.500 -0.057 0.000 0.814 117 K HN 0.217 nan 8.250 nan 0.000 0.503 121 L N 5.678 126.898 121.223 -0.005 0.000 2.372 121 L HA 0.564 4.904 4.340 0.001 0.000 0.273 121 L C -0.777 176.094 176.870 0.002 0.000 0.989 121 L CA -0.070 54.768 54.840 -0.002 0.000 0.841 121 L CB 1.259 43.315 42.059 -0.005 0.000 1.225 121 L HN 0.462 nan 8.230 nan 0.000 0.414 122 N N 3.042 121.745 118.700 0.006 0.000 2.492 122 N HA 0.364 5.104 4.740 0.001 0.000 0.260 122 N C -0.520 174.993 175.510 0.005 0.000 1.215 122 N CA -0.023 53.032 53.050 0.010 0.000 0.923 122 N CB 0.664 39.160 38.487 0.015 0.000 1.092 122 N HN 0.660 nan 8.380 nan 0.000 0.448 123 Q N 0.360 120.162 119.800 0.004 0.000 2.852 123 Q HA 0.421 4.761 4.340 0.001 0.000 0.262 123 Q C -0.437 175.564 176.000 0.002 0.000 1.051 123 Q CA -0.892 54.910 55.803 -0.001 0.000 0.894 123 Q CB 0.850 29.584 28.738 -0.006 0.000 1.381 123 Q HN 0.484 nan 8.270 nan 0.000 0.501 124 N N 1.158 119.857 118.700 -0.002 0.000 2.575 124 N HA 0.209 4.949 4.740 0.001 0.000 0.275 124 N C -0.939 174.572 175.510 0.000 0.000 1.202 124 N CA 0.178 53.228 53.050 0.001 0.000 0.945 124 N CB 0.325 38.811 38.487 -0.001 0.000 1.247 124 N HN 0.236 nan 8.380 nan 0.000 0.510 125 R N -0.018 120.482 120.500 0.001 0.000 2.643 125 R HA 0.190 4.531 4.340 0.001 0.000 0.269 125 R C -0.890 175.412 176.300 0.003 0.000 1.037 125 R CA -0.804 55.296 56.100 -0.000 0.000 0.894 125 R CB 1.916 32.211 30.300 -0.010 0.000 1.238 125 R HN 0.023 nan 8.270 nan 0.000 0.459 126 E N 2.583 122.791 120.200 0.013 0.000 2.316 126 E HA 0.158 4.509 4.350 0.001 0.000 0.275 126 E C -0.385 176.209 176.600 -0.010 0.000 1.029 126 E CA -0.224 56.193 56.400 0.029 0.000 0.871 126 E CB 0.571 30.304 29.700 0.055 0.000 1.022 126 E HN 0.373 nan 8.360 nan 0.000 0.418 127 I N 3.554 124.083 120.570 -0.068 0.000 2.815 127 I HA -0.058 4.113 4.170 0.001 0.000 0.291 127 I C 0.581 176.562 176.117 -0.227 0.000 1.209 127 I CA 0.694 61.840 61.300 -0.257 0.000 1.431 127 I CB 0.436 38.050 38.000 -0.644 0.000 1.351 127 I HN 0.538 nan 8.210 nan 0.000 0.585 128 D N 7.035 127.334 120.400 -0.168 0.000 2.485 128 D HA 0.160 4.801 4.640 0.001 0.000 0.221 128 D C -0.704 175.592 176.300 -0.008 0.000 1.112 128 D CA -0.356 53.629 54.000 -0.024 0.000 0.911 128 D CB 0.277 41.084 40.800 0.011 0.000 1.019 128 D HN 0.179 nan 8.370 nan 0.000 0.516 129 Y N 1.492 121.856 120.300 0.107 0.000 2.379 129 Y HA 0.124 4.674 4.550 0.001 0.000 0.337 129 Y C 0.558 176.561 175.900 0.172 0.000 1.238 129 Y CA -0.439 57.754 58.100 0.155 0.000 1.405 129 Y CB 0.510 39.055 38.460 0.142 0.000 1.310 129 Y HN 0.265 nan 8.280 nan 0.000 0.569 130 F N 2.888 123.007 119.950 0.281 0.000 2.421 130 F HA 0.490 5.017 4.527 0.000 0.000 0.358 130 F C -0.801 175.133 175.800 0.224 0.000 1.115 130 F CA -0.735 57.392 58.000 0.211 0.000 1.160 130 F CB 0.228 39.346 39.000 0.196 0.000 1.123 130 F HN 0.109 nan 8.300 nan 0.000 0.508 131 V N 7.362 127.203 119.914 -0.122 0.000 2.370 131 V HA 0.211 4.332 4.120 0.001 0.000 0.283 131 V C -0.214 175.824 176.094 -0.094 0.000 1.023 131 V CA -1.015 61.281 62.300 -0.008 0.000 0.857 131 V CB 1.241 33.050 31.823 -0.024 0.000 0.985 131 V HN 0.518 nan 8.190 nan 0.000 0.443 132 V N 5.519 125.492 119.914 0.100 0.000 2.493 132 V HA 0.034 4.154 4.120 0.001 0.000 0.292 132 V C 1.276 177.362 176.094 -0.013 0.000 1.016 132 V CA 0.481 62.831 62.300 0.084 0.000 1.097 132 V CB 0.269 32.119 31.823 0.046 0.000 0.947 132 V HN 1.005 nan 8.190 nan 0.000 0.479 133 E N 3.601 123.782 120.200 -0.032 0.000 2.102 133 E HA 0.033 4.383 4.350 0.001 0.000 0.190 133 E C 0.431 177.016 176.600 -0.025 0.000 0.971 133 E CA 0.547 56.923 56.400 -0.040 0.000 0.821 133 E CB 0.420 30.089 29.700 -0.051 0.000 0.777 133 E HN 0.937 nan 8.360 nan 0.000 0.460 134 E N 0.743 120.936 120.200 -0.013 0.000 2.393 134 E HA 0.420 4.770 4.350 0.001 0.000 0.273 134 E C -2.918 173.673 176.600 -0.014 0.000 0.918 134 E CA -2.689 53.703 56.400 -0.014 0.000 0.773 134 E CB 1.660 31.356 29.700 -0.007 0.000 1.275 134 E HN -0.278 nan 8.360 nan 0.000 0.451 135 P HA 0.152 nan 4.420 nan 0.000 0.267 135 P C -0.827 176.471 177.300 -0.003 0.000 1.200 135 P CA 0.088 63.173 63.100 -0.025 0.000 0.772 135 P CB 0.458 32.143 31.700 -0.025 0.000 0.855 136 I N 1.756 122.328 120.570 0.004 0.000 2.775 136 I HA 0.470 4.640 4.170 0.001 0.000 0.295 136 I C -1.729 174.412 176.117 0.040 0.000 1.287 136 I CA -0.860 60.456 61.300 0.026 0.000 1.029 136 I CB 1.482 39.509 38.000 0.045 0.000 1.282 136 I HN 0.162 nan 8.210 nan 0.000 0.426 137 I N 7.298 127.894 120.570 0.043 0.000 2.533 137 I HA 0.512 4.682 4.170 0.001 0.000 0.290 137 I C -0.826 175.323 176.117 0.054 0.000 1.056 137 I CA -0.935 60.398 61.300 0.056 0.000 1.057 137 I CB 2.090 40.119 38.000 0.048 0.000 1.240 137 I HN 0.349 nan 8.210 nan 0.000 0.423 138 V N 1.946 121.898 119.914 0.064 0.000 2.680 138 V HA 0.725 4.845 4.120 0.001 0.000 0.309 138 V C -0.706 175.421 176.094 0.055 0.000 1.052 138 V CA -0.373 61.958 62.300 0.053 0.000 0.908 138 V CB 1.903 33.757 31.823 0.051 0.000 1.001 138 V HN 0.828 nan 8.190 nan 0.000 0.431 139 E N 2.116 122.343 120.200 0.045 0.000 2.416 139 E HA 0.646 4.996 4.350 0.001 0.000 0.273 139 E C -1.737 174.885 176.600 0.037 0.000 0.935 139 E CA -0.751 55.678 56.400 0.048 0.000 0.784 139 E CB 2.756 32.485 29.700 0.048 0.000 1.301 139 E HN 0.874 nan 8.360 nan 0.000 0.454 140 D N 1.775 122.198 120.400 0.039 0.000 2.369 140 D HA 0.044 4.685 4.640 0.001 0.000 0.212 140 D C -1.189 175.128 176.300 0.029 0.000 1.326 140 D CA -0.270 53.747 54.000 0.027 0.000 0.933 140 D CB 1.011 41.822 40.800 0.018 0.000 1.516 140 D HN 0.522 nan 8.370 nan 0.000 0.557 141 E N 2.830 123.046 120.200 0.028 0.000 2.359 141 E HA -0.187 4.163 4.350 0.001 0.000 0.157 141 E C 1.027 177.652 176.600 0.043 0.000 1.718 141 E CA 2.072 58.489 56.400 0.028 0.000 0.620 141 E CB -1.305 28.406 29.700 0.017 0.000 1.057 141 E HN 0.996 nan 8.360 nan 0.000 0.322 142 G N 2.782 111.623 108.800 0.068 0.000 2.435 142 G HA2 -0.428 3.532 3.960 0.001 0.000 0.245 142 G HA3 -0.428 3.532 3.960 0.001 0.000 0.245 142 G C 0.472 175.483 174.900 0.184 0.000 1.073 142 G CA 0.426 45.600 45.100 0.123 0.000 0.638 142 G HN 0.601 nan 8.290 nan 0.000 0.521 143 R N 0.186 120.743 120.500 0.094 0.000 2.490 143 R HA 0.715 5.056 4.340 0.001 0.000 0.280 143 R C -0.024 176.346 176.300 0.117 0.000 1.077 143 R CA 0.160 56.303 56.100 0.072 0.000 1.065 143 R CB 1.197 31.496 30.300 -0.000 0.000 1.003 143 R HN 0.506 nan 8.270 nan 0.000 0.470 144 L N 2.849 124.156 121.223 0.140 0.000 2.506 144 L HA 0.595 4.936 4.340 0.001 0.000 0.257 144 L C -1.672 175.245 176.870 0.078 0.000 0.964 144 L CA -0.698 54.218 54.840 0.125 0.000 0.836 144 L CB 1.920 44.080 42.059 0.168 0.000 1.384 144 L HN 0.607 nan 8.230 nan 0.000 0.410 145 I N 3.700 124.323 120.570 0.088 0.000 2.569 145 I HA 0.455 4.625 4.170 0.001 0.000 0.290 145 I C -1.091 175.114 176.117 0.148 0.000 1.088 145 I CA -0.608 60.750 61.300 0.097 0.000 1.047 145 I CB 2.189 40.250 38.000 0.102 0.000 1.237 145 I HN 0.529 nan 8.210 nan 0.000 0.421 146 K N 4.904 125.422 120.400 0.198 0.000 2.324 146 K HA 0.886 5.206 4.320 0.001 0.000 0.253 146 K C -1.434 175.229 176.600 0.105 0.000 0.932 146 K CA -0.442 55.938 56.287 0.156 0.000 0.799 146 K CB 2.263 34.867 32.500 0.173 0.000 1.154 146 K HN 0.746 nan 8.250 nan 0.000 0.425 147 A N 3.468 126.283 122.820 -0.009 0.000 2.386 147 A HA 0.578 4.899 4.320 0.001 0.000 0.311 147 A C -1.424 176.028 177.584 -0.219 0.000 1.068 147 A CA -0.673 51.203 52.037 -0.268 0.000 0.743 147 A CB 1.106 19.963 19.000 -0.238 0.000 1.258 147 A HN 0.900 nan 8.150 nan 0.000 0.429 148 E N 1.297 121.312 120.200 -0.308 0.000 2.433 148 E HA 0.592 4.942 4.350 0.001 0.000 0.278 148 E C -3.107 173.392 176.600 -0.168 0.000 0.976 148 E CA -2.288 54.011 56.400 -0.168 0.000 0.793 148 E CB 1.401 31.037 29.700 -0.106 0.000 1.311 148 E HN 0.251 nan 8.360 nan 0.000 0.460 149 P HA 0.049 nan 4.420 nan 0.000 0.265 149 P C -0.880 176.386 177.300 -0.057 0.000 1.187 149 P CA 0.285 63.347 63.100 -0.063 0.000 0.766 149 P CB 0.663 32.336 31.700 -0.045 0.000 0.820 150 S N 1.255 116.935 115.700 -0.034 0.000 2.579 150 S HA 0.140 4.611 4.470 0.001 0.000 0.290 150 S C 0.099 174.690 174.600 -0.014 0.000 1.123 150 S CA -0.658 57.529 58.200 -0.022 0.000 0.894 150 S CB 0.552 63.744 63.200 -0.012 0.000 1.095 150 S HN 0.286 nan 8.310 nan 0.000 0.450 151 D N 2.018 122.401 120.400 -0.028 0.000 2.269 151 D HA 0.060 4.701 4.640 0.001 0.000 0.208 151 D C 1.098 177.364 176.300 -0.058 0.000 0.963 151 D CA 1.352 55.323 54.000 -0.049 0.000 0.864 151 D CB 0.131 40.902 40.800 -0.049 0.000 0.936 151 D HN 0.745 nan 8.370 nan 0.000 0.505 152 T N -1.590 112.950 114.554 -0.025 0.000 2.924 152 T HA 0.481 4.832 4.350 0.001 0.000 0.291 152 T C -0.360 174.377 174.700 0.061 0.000 1.045 152 T CA -1.054 61.040 62.100 -0.011 0.000 1.015 152 T CB 2.356 71.206 68.868 -0.031 0.000 1.103 152 T HN -0.144 nan 8.240 nan 0.000 0.496 153 L N 1.492 122.779 121.223 0.107 0.000 2.313 153 L HA 0.545 4.885 4.340 0.001 0.000 0.282 153 L C 0.020 177.019 176.870 0.214 0.000 1.092 153 L CA 0.156 55.135 54.840 0.231 0.000 0.831 153 L CB 0.100 42.312 42.059 0.254 0.000 1.159 153 L HN 0.911 nan 8.230 nan 0.000 0.442 154 E N 4.178 124.543 120.200 0.275 0.000 2.241 154 E HA 0.579 4.929 4.350 0.001 0.000 0.263 154 E C -1.896 174.927 176.600 0.372 0.000 0.882 154 E CA -0.694 55.833 56.400 0.212 0.000 0.769 154 E CB 1.699 31.459 29.700 0.099 0.000 1.185 154 E HN 0.470 nan 8.360 nan 0.000 0.415 155 V N 3.672 123.820 119.914 0.390 0.000 2.483 155 V HA 0.396 4.517 4.120 0.001 0.000 0.297 155 V C -0.398 175.888 176.094 0.320 0.000 1.027 155 V CA -0.681 61.847 62.300 0.379 0.000 0.855 155 V CB 1.881 33.883 31.823 0.300 0.000 0.995 155 V HN 0.711 nan 8.190 nan 0.000 0.424 156 T N 4.623 119.357 114.554 0.302 0.000 2.807 156 T HA 0.581 4.931 4.350 0.001 0.000 0.279 156 T C -1.289 173.557 174.700 0.242 0.000 0.993 156 T CA -0.332 61.935 62.100 0.280 0.000 0.970 156 T CB 1.215 70.273 68.868 0.316 0.000 0.950 156 T HN 0.568 nan 8.240 nan 0.000 0.441 157 Y N 2.109 122.502 120.300 0.155 0.000 2.376 157 Y HA 0.530 5.080 4.550 0.001 0.000 0.340 157 Y C -0.281 175.681 175.900 0.104 0.000 0.965 157 Y CA -0.868 57.272 58.100 0.066 0.000 1.078 157 Y CB 1.349 39.876 38.460 0.110 0.000 1.193 157 Y HN 0.644 nan 8.280 nan 0.000 0.452 158 E N 4.220 124.187 120.200 -0.389 0.000 2.191 158 E HA 0.589 4.940 4.350 0.001 0.000 0.263 158 E C -0.963 175.434 176.600 -0.338 0.000 0.881 158 E CA -0.841 55.521 56.400 -0.064 0.000 0.757 158 E CB 1.251 31.079 29.700 0.214 0.000 1.147 158 E HN 0.893 nan 8.360 nan 0.000 0.414 159 G N 2.678 111.443 108.800 -0.058 0.000 2.441 159 G HA2 0.337 4.298 3.960 0.001 0.000 0.334 159 G HA3 0.337 4.298 3.960 0.001 0.000 0.334 159 G C -0.966 173.659 174.900 -0.460 0.000 1.161 159 G CA -0.524 44.325 45.100 -0.417 0.000 0.935 159 G HN 0.563 nan 8.290 nan 0.000 0.488 160 E N 1.275 121.056 120.200 -0.698 0.000 2.873 160 E HA 0.318 4.668 4.350 0.001 0.000 0.232 160 E C -1.148 175.237 176.600 -0.358 0.000 1.123 160 E CA -0.541 55.661 56.400 -0.329 0.000 0.809 160 E CB 0.336 29.905 29.700 -0.218 0.000 1.366 160 E HN 0.270 nan 8.360 nan 0.000 0.400 161 F N 1.691 121.655 119.950 0.023 0.000 2.389 161 F HA 0.313 4.840 4.527 0.001 0.000 0.337 161 F C 1.352 177.124 175.800 -0.047 0.000 1.112 161 F CA -0.546 57.451 58.000 -0.005 0.000 1.192 161 F CB 1.041 40.051 39.000 0.017 0.000 1.185 161 F HN 0.203 nan 8.300 nan 0.000 0.552 162 K N 1.991 122.442 120.400 0.085 0.000 2.708 162 K HA 0.090 4.411 4.320 0.001 0.000 0.219 162 K C -0.365 176.224 176.600 -0.019 0.000 1.068 162 K CA -0.176 56.090 56.287 -0.034 0.000 1.212 162 K CB -0.557 31.833 32.500 -0.184 0.000 0.978 162 K HN 0.598 nan 8.250 nan 0.000 0.475 168 L N 1.895 122.902 121.223 -0.359 0.000 2.083 168 L HA 0.241 4.582 4.340 0.001 0.000 0.209 168 L C 2.123 179.088 176.870 0.158 0.000 1.083 168 L CA 1.587 56.341 54.840 -0.144 0.000 0.752 168 L CB -1.345 40.397 42.059 -0.528 0.000 0.899 168 L HN 0.696 nan 8.230 nan 0.000 0.433 169 G N 0.252 109.175 108.800 0.205 0.000 2.596 169 G HA2 -0.357 3.603 3.960 0.001 0.000 0.295 169 G HA3 -0.357 3.603 3.960 0.001 0.000 0.295 169 G C 0.069 175.133 174.900 0.272 0.000 1.240 169 G CA 0.111 45.341 45.100 0.216 0.000 0.985 169 G HN 0.356 nan 8.290 nan 0.000 0.555 170 R N 0.992 121.614 120.500 0.202 0.000 2.198 170 R HA 0.509 4.849 4.340 0.001 0.000 0.339 170 R C 0.149 176.582 176.300 0.222 0.000 1.020 170 R CA -0.122 56.093 56.100 0.192 0.000 0.864 170 R CB 1.142 31.537 30.300 0.159 0.000 1.105 170 R HN 0.573 nan 8.270 nan 0.000 0.463 171 Q N 1.654 121.621 119.800 0.277 0.000 2.399 171 Q HA 0.472 4.812 4.340 0.001 0.000 0.276 171 Q C -1.157 175.019 176.000 0.292 0.000 1.098 171 Q CA -0.896 55.079 55.803 0.286 0.000 0.827 171 Q CB 2.962 31.899 28.738 0.333 0.000 1.386 171 Q HN 0.305 nan 8.270 nan 0.000 0.443 172 K N 1.590 122.161 120.400 0.284 0.000 2.523 172 K HA 0.544 4.864 4.320 0.001 0.000 0.257 172 K C -2.126 174.681 176.600 0.345 0.000 0.932 172 K CA -0.508 55.959 56.287 0.300 0.000 0.812 172 K CB 1.392 34.034 32.500 0.237 0.000 1.326 172 K HN 0.526 nan 8.250 nan 0.000 0.433 173 F N 1.447 121.515 119.950 0.195 0.000 2.596 173 F HA 0.452 4.980 4.527 0.001 0.000 0.311 173 F C -1.426 174.477 175.800 0.172 0.000 1.116 173 F CA -0.218 57.871 58.000 0.150 0.000 0.957 173 F CB 2.489 41.559 39.000 0.117 0.000 1.250 173 F HN 0.382 nan 8.300 nan 0.000 0.444 174 T N 6.703 120.835 114.554 -0.704 0.000 2.812 174 T HA 0.408 4.758 4.350 0.001 0.000 0.282 174 T C -0.976 173.436 174.700 -0.479 0.000 0.990 174 T CA -0.273 61.611 62.100 -0.361 0.000 0.960 174 T CB 0.839 69.582 68.868 -0.208 0.000 0.948 174 T HN 0.471 nan 8.240 nan 0.000 0.438 180 E N 1.400 121.195 120.200 -0.675 0.000 2.502 180 E HA 0.401 4.751 4.350 0.001 0.000 0.261 180 E C 1.246 177.737 176.600 -0.182 0.000 0.974 180 E CA 1.491 57.716 56.400 -0.290 0.000 0.936 180 E CB 0.589 30.246 29.700 -0.071 0.000 0.926 180 E HN 1.836 nan 8.360 nan 0.000 0.459 181 G N 3.535 112.324 108.800 -0.018 0.000 2.232 181 G HA2 -0.239 3.721 3.960 0.001 0.000 0.226 181 G HA3 -0.239 3.721 3.960 0.001 0.000 0.226 181 G C 0.463 175.400 174.900 0.061 0.000 0.996 181 G CA -0.148 44.970 45.100 0.031 0.000 0.626 181 G HN 0.518 nan 8.290 nan 0.000 0.509 182 N N 1.054 119.770 118.700 0.027 0.000 2.380 182 N HA 0.380 5.120 4.740 0.001 0.000 0.255 182 N C 1.280 176.990 175.510 0.334 0.000 1.158 182 N CA 0.364 53.486 53.050 0.119 0.000 0.878 182 N CB 0.615 39.116 38.487 0.024 0.000 1.138 182 N HN 0.443 nan 8.380 nan 0.000 0.509 183 E N 0.942 121.377 120.200 0.391 0.000 2.097 183 E HA -0.169 4.182 4.350 0.001 0.000 0.196 183 E C 1.159 177.769 176.600 0.018 0.000 1.000 183 E CA 1.148 57.721 56.400 0.290 0.000 0.804 183 E CB -0.038 29.802 29.700 0.233 0.000 0.740 183 E HN 0.498 nan 8.360 nan 0.000 0.454 184 E N 0.526 120.751 120.200 0.042 0.000 2.401 184 E HA -0.162 4.188 4.350 0.001 0.000 0.199 184 E C 1.273 177.878 176.600 0.008 0.000 1.023 184 E CA 0.572 56.976 56.400 0.006 0.000 0.859 184 E CB -0.072 29.711 29.700 0.139 0.000 0.780 184 E HN 0.453 nan 8.360 nan 0.000 0.523 185 E N 0.317 120.546 120.200 0.049 0.000 2.481 185 E HA -0.043 4.307 4.350 0.001 0.000 0.195 185 E C 1.942 178.417 176.600 -0.209 0.000 1.047 185 E CA 0.525 56.911 56.400 -0.024 0.000 0.867 185 E CB 0.145 29.944 29.700 0.165 0.000 0.858 185 E HN 0.459 nan 8.360 nan 0.000 0.513 186 I N -3.128 117.361 120.570 -0.134 0.000 4.456 186 I HA 0.053 4.223 4.170 0.001 0.000 0.329 186 I C 1.855 177.739 176.117 -0.388 0.000 1.313 186 I CA -0.058 61.096 61.300 -0.244 0.000 1.205 186 I CB 0.310 38.265 38.000 -0.075 0.000 1.179 186 I HN -0.133 nan 8.210 nan 0.000 0.419 187 V N -0.500 119.202 119.914 -0.354 0.000 3.305 187 V HA 0.065 4.185 4.120 0.001 0.000 0.269 187 V C 1.808 177.703 176.094 -0.331 0.000 1.157 187 V CA 1.175 63.187 62.300 -0.480 0.000 1.157 187 V CB -0.680 30.918 31.823 -0.374 0.000 0.772 187 V HN 0.516 nan 8.190 nan 0.000 0.498 188 L N 0.502 121.591 121.223 -0.223 0.000 2.590 188 L HA 0.525 4.866 4.340 0.001 0.000 0.227 188 L C 1.663 178.457 176.870 -0.126 0.000 1.099 188 L CA 0.375 55.118 54.840 -0.160 0.000 0.872 188 L CB -0.142 41.814 42.059 -0.172 0.000 1.088 188 L HN 0.325 nan 8.230 nan 0.000 0.479 189 A N 1.423 124.156 122.820 -0.145 0.000 2.484 189 A HA 0.252 4.572 4.320 0.001 0.000 0.268 189 A C 0.216 177.794 177.584 -0.010 0.000 1.114 189 A CA 0.040 52.048 52.037 -0.048 0.000 0.780 189 A CB -0.086 18.851 19.000 -0.106 0.000 1.061 189 A HN 0.259 nan 8.150 nan 0.000 0.505 190 R N 1.617 122.073 120.500 -0.073 0.000 2.528 190 R HA 0.362 4.702 4.340 0.001 0.000 0.271 190 R C 0.114 176.112 176.300 -0.504 0.000 1.056 190 R CA -0.452 55.533 56.100 -0.191 0.000 1.117 190 R CB 0.656 30.868 30.300 -0.147 0.000 1.085 190 R HN 0.709 nan 8.270 nan 0.000 0.530 191 T N 2.829 116.975 114.554 -0.680 0.000 2.937 191 T HA 0.129 4.479 4.350 0.001 0.000 0.316 191 T C -0.197 174.325 174.700 -0.297 0.000 1.079 191 T CA 0.574 62.243 62.100 -0.719 0.000 1.131 191 T CB -0.013 68.716 68.868 -0.231 0.000 1.000 191 T HN 0.422 nan 8.240 nan 0.000 0.549 192 F N -0.553 119.167 119.950 -0.383 0.000 2.643 192 F HA 0.876 5.403 4.527 0.001 0.000 0.314 192 F C -0.680 174.893 175.800 -0.379 0.000 1.096 192 F CA -1.575 56.208 58.000 -0.362 0.000 0.953 192 F CB 1.216 39.971 39.000 -0.408 0.000 1.345 192 F HN 0.716 nan 8.300 nan 0.000 0.468 193 A N 1.348 123.946 122.820 -0.371 0.000 2.606 193 A HA 0.761 5.081 4.320 0.001 0.000 0.293 193 A C -2.111 175.112 177.584 -0.603 0.000 1.082 193 A CA -0.786 50.955 52.037 -0.492 0.000 0.685 193 A CB 0.925 19.742 19.000 -0.303 0.000 1.284 193 A HN 0.717 nan 8.150 nan 0.000 0.408 194 F N 1.090 120.825 119.950 -0.358 0.000 2.399 194 F HA 0.319 4.846 4.527 0.001 0.000 0.334 194 F C 1.562 177.024 175.800 -0.564 0.000 1.097 194 F CA 0.003 57.594 58.000 -0.682 0.000 1.076 194 F CB 1.399 39.409 39.000 -1.650 0.000 1.162 194 F HN 0.806 nan 8.300 nan 0.000 0.495 195 D N 0.729 121.029 120.400 -0.166 0.000 2.182 195 D HA -0.273 4.367 4.640 0.001 0.000 0.201 195 D C 1.534 177.861 176.300 0.045 0.000 0.986 195 D CA 1.210 55.171 54.000 -0.065 0.000 0.847 195 D CB -0.936 39.898 40.800 0.058 0.000 0.942 195 D HN 0.713 nan 8.370 nan 0.000 0.467 196 W N 0.922 122.330 121.300 0.180 0.000 3.077 196 W HA 0.293 4.953 4.660 0.001 0.000 0.245 196 W C 1.102 177.701 176.519 0.134 0.000 1.316 196 W CA -0.020 57.404 57.345 0.132 0.000 1.537 196 W CB -0.412 29.114 29.460 0.109 0.000 1.131 196 W HN -0.027 nan 8.180 nan 0.000 0.695 197 E N 0.550 120.742 120.200 -0.013 0.000 2.389 197 E HA 0.043 4.393 4.350 0.001 0.000 0.199 197 E C 2.067 178.709 176.600 0.070 0.000 0.978 197 E CA 0.186 56.640 56.400 0.089 0.000 0.912 197 E CB -0.085 29.629 29.700 0.023 0.000 0.907 197 E HN 0.317 nan 8.360 nan 0.000 0.494 198 I N 1.977 122.545 120.570 -0.004 0.000 2.151 198 I HA -0.322 3.848 4.170 0.001 0.000 0.243 198 I C 2.242 178.356 176.117 -0.004 0.000 1.080 198 I CA 1.527 62.806 61.300 -0.036 0.000 1.339 198 I CB -0.344 37.613 38.000 -0.072 0.000 1.039 198 I HN 0.129 nan 8.210 nan 0.000 0.409 199 E N -0.195 120.033 120.200 0.046 0.000 2.085 199 E HA -0.314 4.036 4.350 0.001 0.000 0.194 199 E C 2.089 178.725 176.600 0.061 0.000 0.994 199 E CA 1.774 58.205 56.400 0.051 0.000 0.801 199 E CB -0.314 29.436 29.700 0.082 0.000 0.743 199 E HN 0.565 nan 8.360 nan 0.000 0.453 200 H N 0.946 120.030 119.070 0.024 0.000 2.293 200 H HA -0.085 4.471 4.556 0.001 0.000 0.300 200 H C 1.966 177.277 175.328 -0.028 0.000 1.082 200 H CA 1.822 57.885 56.048 0.026 0.000 1.308 200 H CB -0.283 29.522 29.762 0.071 0.000 1.375 200 H HN 0.061 nan 8.280 nan 0.000 0.495 201 I N 0.323 120.750 120.570 -0.239 0.000 2.208 201 I HA -0.288 3.883 4.170 0.001 0.000 0.245 201 I C 2.295 178.255 176.117 -0.261 0.000 1.097 201 I CA 1.290 62.358 61.300 -0.387 0.000 1.363 201 I CB -0.261 37.556 38.000 -0.303 0.000 1.051 201 I HN 0.246 nan 8.210 nan 0.000 0.413 202 K N 0.685 120.993 120.400 -0.153 0.000 2.025 202 K HA -0.112 4.209 4.320 0.001 0.000 0.207 202 K C 2.063 178.600 176.600 -0.105 0.000 1.049 202 K CA 1.021 57.247 56.287 -0.102 0.000 0.933 202 K CB -0.392 32.072 32.500 -0.062 0.000 0.714 202 K HN 0.183 nan 8.250 nan 0.000 0.438 203 K N 1.143 121.479 120.400 -0.106 0.000 2.152 203 K HA -0.087 4.233 4.320 0.001 0.000 0.206 203 K C 1.793 178.330 176.600 -0.106 0.000 1.048 203 K CA 1.149 57.389 56.287 -0.079 0.000 0.933 203 K CB -0.261 32.220 32.500 -0.032 0.000 0.721 203 K HN 0.159 nan 8.250 nan 0.000 0.447 204 V N -2.544 117.253 119.914 -0.194 0.000 3.563 204 V HA 0.316 4.436 4.120 0.001 0.000 0.299 204 V C 0.853 176.870 176.094 -0.128 0.000 1.290 204 V CA 0.405 62.609 62.300 -0.159 0.000 1.201 204 V CB -0.566 31.127 31.823 -0.216 0.000 1.045 204 V HN 0.333 nan 8.190 nan 0.000 0.425 205 G N 0.294 109.026 108.800 -0.112 0.000 2.160 205 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 205 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 205 G C -0.219 174.623 174.900 -0.097 0.000 1.022 205 G CA 0.745 45.790 45.100 -0.091 0.000 0.741 205 G HN 0.596 nan 8.290 nan 0.000 0.508 206 L N -1.729 119.427 121.223 -0.112 0.000 2.211 206 L HA 0.761 5.101 4.340 0.001 0.000 0.259 206 L C 1.826 178.718 176.870 0.037 0.000 1.031 206 L CA -0.564 54.239 54.840 -0.062 0.000 0.877 206 L CB 1.169 43.097 42.059 -0.218 0.000 1.457 206 L HN 0.910 nan 8.230 nan 0.000 0.466 207 G N 0.043 108.996 108.800 0.255 0.000 2.233 207 G HA2 -0.318 3.643 3.960 0.001 0.000 0.270 207 G HA3 -0.318 3.643 3.960 0.001 0.000 0.270 207 G C 0.838 175.732 174.900 -0.009 0.000 1.011 207 G CA 0.960 46.099 45.100 0.065 0.000 0.762 207 G HN 0.700 nan 8.290 nan 0.000 0.511 208 K N -0.476 119.929 120.400 0.008 0.000 2.283 208 K HA 0.044 4.364 4.320 0.001 0.000 0.202 208 K C 2.350 178.937 176.600 -0.022 0.000 1.048 208 K CA 1.021 57.301 56.287 -0.013 0.000 0.948 208 K CB -0.008 32.489 32.500 -0.005 0.000 0.742 208 K HN 0.398 nan 8.250 nan 0.000 0.458 209 G N 0.704 109.484 108.800 -0.034 0.000 3.277 209 G HA2 0.116 4.076 3.960 0.001 0.000 0.243 209 G HA3 0.116 4.076 3.960 0.001 0.000 0.243 209 G C 0.336 175.200 174.900 -0.060 0.000 1.107 209 G CA -0.271 44.806 45.100 -0.038 0.000 0.771 209 G HN 0.225 nan 8.290 nan 0.000 0.544 210 G N 0.545 109.297 108.800 -0.079 0.000 2.441 210 G HA2 0.452 4.412 3.960 0.001 0.000 0.243 210 G HA3 0.452 4.412 3.960 0.001 0.000 0.243 210 G C 0.128 174.983 174.900 -0.075 0.000 1.281 210 G CA 0.793 45.836 45.100 -0.095 0.000 0.854 210 G HN 0.938 nan 8.290 nan 0.000 0.560 211 S N 0.869 116.524 115.700 -0.074 0.000 2.643 211 S HA 0.318 4.788 4.470 0.001 0.000 0.270 211 S C 0.616 175.178 174.600 -0.063 0.000 1.166 211 S CA -0.892 57.272 58.200 -0.061 0.000 0.815 211 S CB 0.781 63.956 63.200 -0.042 0.000 1.139 211 S HN 0.389 nan 8.310 nan 0.000 0.472 212 L N 0.789 121.981 121.223 -0.051 0.000 2.622 212 L HA 0.136 4.476 4.340 0.001 0.000 0.233 212 L C 2.000 178.845 176.870 -0.041 0.000 1.156 212 L CA 0.648 55.462 54.840 -0.043 0.000 0.866 212 L CB -0.518 41.528 42.059 -0.021 0.000 0.980 212 L HN 0.688 nan 8.230 nan 0.000 0.448 213 K N 0.539 120.915 120.400 -0.040 0.000 2.361 213 K HA 0.001 4.322 4.320 0.001 0.000 0.196 213 K C 1.005 177.579 176.600 -0.042 0.000 1.039 213 K CA 0.857 57.123 56.287 -0.035 0.000 1.001 213 K CB 0.170 32.656 32.500 -0.024 0.000 0.795 213 K HN 0.416 nan 8.250 nan 0.000 0.495 214 N N -1.130 117.539 118.700 -0.052 0.000 2.118 214 N HA 0.013 4.754 4.740 0.001 0.000 0.226 214 N C -0.677 174.786 175.510 -0.079 0.000 1.305 214 N CA -0.223 52.793 53.050 -0.057 0.000 0.890 214 N CB 0.998 39.456 38.487 -0.048 0.000 1.118 214 N HN -0.270 nan 8.380 nan 0.000 0.511 215 T N 0.783 115.285 114.554 -0.088 0.000 2.921 215 T HA 0.398 4.749 4.350 0.001 0.000 0.297 215 T C -0.876 173.769 174.700 -0.092 0.000 1.013 215 T CA -0.549 61.485 62.100 -0.110 0.000 0.990 215 T CB 1.918 70.709 68.868 -0.129 0.000 1.023 215 T HN 0.024 nan 8.240 nan 0.000 0.447 216 L N 3.225 124.395 121.223 -0.087 0.000 2.278 216 L HA 0.468 4.808 4.340 0.001 0.000 0.287 216 L C -0.389 176.443 176.870 -0.064 0.000 1.072 216 L CA -0.669 54.135 54.840 -0.059 0.000 0.819 216 L CB 0.802 42.825 42.059 -0.060 0.000 1.176 216 L HN 0.387 nan 8.230 nan 0.000 0.435 217 V N 6.006 125.903 119.914 -0.028 0.000 2.370 217 V HA 0.398 4.519 4.120 0.001 0.000 0.279 217 V C 0.182 176.370 176.094 0.156 0.000 1.029 217 V CA -0.427 61.853 62.300 -0.034 0.000 0.870 217 V CB 1.422 33.171 31.823 -0.123 0.000 0.984 217 V HN 0.509 nan 8.190 nan 0.000 0.451 218 L N 4.248 125.517 121.223 0.076 0.000 2.334 218 L HA 0.902 5.243 4.340 0.001 0.000 0.273 218 L C 0.719 177.820 176.870 0.384 0.000 1.013 218 L CA -0.391 54.595 54.840 0.243 0.000 0.816 218 L CB 1.820 43.919 42.059 0.067 0.000 1.278 218 L HN 0.705 nan 8.230 nan 0.000 0.431 219 G N 0.170 109.267 108.800 0.496 0.000 2.887 219 G HA2 0.320 4.280 3.960 0.001 0.000 0.277 219 G HA3 0.320 4.280 3.960 0.001 0.000 0.277 219 G C 0.309 175.550 174.900 0.567 0.000 1.346 219 G CA -0.440 44.978 45.100 0.531 0.000 1.058 219 G HN 0.468 nan 8.290 nan 0.000 0.535 220 K N -0.155 120.574 120.400 0.547 0.000 2.103 220 K HA -0.050 4.270 4.320 0.001 0.000 0.207 220 K C 0.438 177.293 176.600 0.425 0.000 1.048 220 K CA 1.411 57.959 56.287 0.434 0.000 0.930 220 K CB 0.132 32.784 32.500 0.252 0.000 0.716 220 K HN 0.497 nan 8.250 nan 0.000 0.444 221 D N -0.102 120.528 120.400 0.382 0.000 2.602 221 D HA 0.049 4.690 4.640 0.001 0.000 0.265 221 D C -0.245 176.100 176.300 0.074 0.000 1.454 221 D CA 0.055 54.243 54.000 0.314 0.000 0.795 221 D CB 0.895 41.776 40.800 0.134 0.000 1.140 221 D HN 0.257 nan 8.370 nan 0.000 0.486 222 K N -0.933 119.568 120.400 0.167 0.000 2.509 222 K HA 0.653 4.973 4.320 0.001 0.000 0.266 222 K C -1.042 175.583 176.600 0.042 0.000 0.987 222 K CA -0.823 55.415 56.287 -0.082 0.000 0.868 222 K CB 2.373 34.734 32.500 -0.231 0.000 1.421 222 K HN -0.274 nan 8.250 nan 0.000 0.444 223 V N 2.738 122.589 119.914 -0.105 0.000 2.376 223 V HA 0.171 4.291 4.120 0.001 0.000 0.287 223 V C -0.077 175.983 176.094 -0.057 0.000 1.015 223 V CA -0.647 61.661 62.300 0.015 0.000 0.834 223 V CB 0.468 32.285 31.823 -0.011 0.000 1.001 223 V HN 0.769 nan 8.190 nan 0.000 0.428 224 Y N 1.955 122.266 120.300 0.017 0.000 2.242 224 Y HA -0.085 4.466 4.550 0.001 0.000 0.291 224 Y C 1.416 177.304 175.900 -0.020 0.000 1.137 224 Y CA 0.695 58.795 58.100 -0.000 0.000 1.181 224 Y CB -0.206 38.255 38.460 0.001 0.000 0.989 224 Y HN 0.594 nan 8.280 nan 0.000 0.527 225 N N 2.770 121.545 118.700 0.126 0.000 2.411 225 N HA -0.043 4.697 4.740 0.001 0.000 0.261 225 N C -1.678 173.834 175.510 0.003 0.000 1.248 225 N CA -0.523 52.552 53.050 0.042 0.000 0.885 225 N CB 0.184 38.674 38.487 0.005 0.000 1.062 225 N HN 0.123 nan 8.380 nan 0.000 0.471 226 P HA -0.196 nan 4.420 nan 0.000 0.218 226 P C 0.695 177.969 177.300 -0.044 0.000 1.149 226 P CA 1.191 64.276 63.100 -0.025 0.000 0.817 226 P CB 0.290 31.979 31.700 -0.019 0.000 0.785 227 E N 0.577 120.747 120.200 -0.049 0.000 2.482 227 E HA 0.035 4.385 4.350 0.001 0.000 0.196 227 E C 1.150 177.700 176.600 -0.083 0.000 1.047 227 E CA 0.861 57.219 56.400 -0.070 0.000 0.869 227 E CB -1.005 28.648 29.700 -0.079 0.000 0.836 227 E HN 0.201 nan 8.360 nan 0.000 0.520 228 G N 1.323 110.081 108.800 -0.070 0.000 2.641 228 G HA2 -0.291 3.670 3.960 0.001 0.000 0.254 228 G HA3 -0.291 3.670 3.960 0.001 0.000 0.254 228 G C -0.376 174.470 174.900 -0.090 0.000 1.315 228 G CA 0.050 45.104 45.100 -0.077 0.000 0.907 228 G HN 0.262 nan 8.290 nan 0.000 0.572 229 L N 0.516 121.684 121.223 -0.090 0.000 2.326 229 L HA 0.430 4.771 4.340 0.001 0.000 0.278 229 L C 1.998 178.758 176.870 -0.183 0.000 1.092 229 L CA -0.306 54.470 54.840 -0.106 0.000 0.810 229 L CB 1.384 43.409 42.059 -0.057 0.000 1.153 229 L HN 0.806 nan 8.230 nan 0.000 0.439 230 R N 2.341 122.677 120.500 -0.273 0.000 2.092 230 R HA -0.049 4.291 4.340 0.001 0.000 0.231 230 R C -0.493 175.395 176.300 -0.687 0.000 1.119 230 R CA 1.250 57.024 56.100 -0.543 0.000 0.970 230 R CB 0.208 30.058 30.300 -0.750 0.000 0.864 230 R HN 0.519 nan 8.270 nan 0.000 0.440 231 Y N -0.290 119.939 120.300 -0.119 0.000 2.545 231 Y HA 0.168 4.719 4.550 0.001 0.000 0.348 231 Y C 0.749 176.601 175.900 -0.079 0.000 1.002 231 Y CA -1.093 56.948 58.100 -0.098 0.000 1.039 231 Y CB 1.506 39.888 38.460 -0.130 0.000 1.271 231 Y HN -0.017 nan 8.280 nan 0.000 0.467 232 E N 0.955 121.223 120.200 0.114 0.000 2.209 232 E HA -0.215 4.135 4.350 0.001 0.000 0.196 232 E C -0.082 176.555 176.600 0.061 0.000 0.993 232 E CA 1.815 58.261 56.400 0.077 0.000 0.819 232 E CB -0.306 29.444 29.700 0.083 0.000 0.745 232 E HN 0.812 nan 8.360 nan 0.000 0.477 233 N N 0.564 119.298 118.700 0.058 0.000 2.328 233 N HA 0.020 4.760 4.740 0.001 0.000 0.247 233 N C 1.041 176.487 175.510 -0.107 0.000 1.165 233 N CA 0.175 53.221 53.050 -0.008 0.000 0.873 233 N CB 0.453 38.975 38.487 0.059 0.000 1.125 233 N HN 0.278 nan 8.380 nan 0.000 0.513 234 E N 0.971 121.135 120.200 -0.059 0.000 2.114 234 E HA -0.147 4.203 4.350 0.001 0.000 0.199 234 E C -0.897 175.581 176.600 -0.203 0.000 1.008 234 E CA 1.422 57.785 56.400 -0.062 0.000 0.810 234 E CB -0.471 29.239 29.700 0.017 0.000 0.739 234 E HN 0.292 nan 8.360 nan 0.000 0.456 235 P HA -0.182 nan 4.420 nan 0.000 0.215 235 P C 1.661 178.782 177.300 -0.299 0.000 1.157 235 P CA 2.156 64.773 63.100 -0.805 0.000 0.868 235 P CB -0.155 30.666 31.700 -1.465 0.000 0.788 236 V N -2.253 117.590 119.914 -0.119 0.000 2.667 236 V HA -0.122 3.998 4.120 0.001 0.000 0.252 236 V C 2.154 178.228 176.094 -0.034 0.000 1.065 236 V CA 1.376 63.714 62.300 0.063 0.000 1.083 236 V CB -1.288 30.731 31.823 0.327 0.000 0.692 236 V HN -0.020 nan 8.190 nan 0.000 0.468 237 R N -0.229 120.147 120.500 -0.207 0.000 2.092 237 R HA -0.144 4.197 4.340 0.001 0.000 0.231 237 R C 2.386 178.594 176.300 -0.154 0.000 1.119 237 R CA 1.913 57.770 56.100 -0.404 0.000 0.970 237 R CB -0.611 29.244 30.300 -0.742 0.000 0.864 237 R HN 0.705 nan 8.270 nan 0.000 0.440 238 H N 1.146 120.145 119.070 -0.118 0.000 2.389 238 H HA -0.011 4.546 4.556 0.001 0.000 0.299 238 H C 1.825 177.194 175.328 0.067 0.000 1.081 238 H CA 1.408 57.470 56.048 0.024 0.000 1.345 238 H CB 0.266 30.106 29.762 0.130 0.000 1.393 238 H HN -0.127 nan 8.280 nan 0.000 0.520 239 K N -0.015 120.346 120.400 -0.066 0.000 2.097 239 K HA -0.083 4.238 4.320 0.001 0.000 0.206 239 K C 2.252 178.701 176.600 -0.253 0.000 1.049 239 K CA 1.061 57.136 56.287 -0.353 0.000 0.933 239 K CB -0.489 31.314 32.500 -1.161 0.000 0.717 239 K HN 0.231 nan 8.250 nan 0.000 0.442 240 V N 1.075 120.933 119.914 -0.092 0.000 2.343 240 V HA -0.226 3.894 4.120 0.001 0.000 0.247 240 V C 2.117 178.194 176.094 -0.029 0.000 1.051 240 V CA 1.555 63.890 62.300 0.059 0.000 1.036 240 V CB -0.542 31.423 31.823 0.237 0.000 0.654 240 V HN 0.141 nan 8.190 nan 0.000 0.451 241 F N 1.543 121.349 119.950 -0.240 0.000 2.126 241 F HA -0.199 4.328 4.527 0.001 0.000 0.299 241 F C 2.169 177.831 175.800 -0.229 0.000 1.096 241 F CA 2.031 59.855 58.000 -0.295 0.000 1.255 241 F CB -0.443 38.316 39.000 -0.401 0.000 0.997 241 F HN 0.216 nan 8.300 nan 0.000 0.479 242 D N 0.292 120.528 120.400 -0.273 0.000 2.097 242 D HA -0.178 4.463 4.640 0.001 0.000 0.195 242 D C 2.284 178.517 176.300 -0.111 0.000 0.989 242 D CA 1.404 55.306 54.000 -0.163 0.000 0.827 242 D CB -0.705 40.038 40.800 -0.096 0.000 0.966 242 D HN 0.322 nan 8.370 nan 0.000 0.456 243 L N 0.894 122.053 121.223 -0.108 0.000 2.083 243 L HA -0.089 4.252 4.340 0.001 0.000 0.209 243 L C 2.060 178.855 176.870 -0.126 0.000 1.083 243 L CA 1.325 56.122 54.840 -0.072 0.000 0.752 243 L CB -0.552 41.495 42.059 -0.020 0.000 0.899 243 L HN 0.023 nan 8.230 nan 0.000 0.433 244 I N -0.662 119.796 120.570 -0.188 0.000 2.493 244 I HA -0.176 3.995 4.170 0.001 0.000 0.254 244 I C 2.349 178.437 176.117 -0.048 0.000 1.160 244 I CA 1.075 62.258 61.300 -0.196 0.000 1.445 244 I CB -0.840 36.938 38.000 -0.371 0.000 1.086 244 I HN 0.424 nan 8.210 nan 0.000 0.433 245 G N 0.232 108.940 108.800 -0.153 0.000 2.394 245 G HA2 -0.191 3.769 3.960 0.001 0.000 0.215 245 G HA3 -0.191 3.769 3.960 0.001 0.000 0.215 245 G C 1.262 176.182 174.900 0.034 0.000 1.165 245 G CA 0.546 45.610 45.100 -0.061 0.000 0.784 245 G HN 0.247 nan 8.290 nan 0.000 0.535 246 D N 0.569 120.978 120.400 0.016 0.000 2.178 246 D HA -0.035 4.605 4.640 0.001 0.000 0.202 246 D C 2.589 178.896 176.300 0.012 0.000 0.974 246 D CA 0.304 54.323 54.000 0.033 0.000 0.841 246 D CB -0.159 40.681 40.800 0.067 0.000 0.953 246 D HN 0.257 nan 8.370 nan 0.000 0.478 247 L N -0.031 121.183 121.223 -0.016 0.000 2.191 247 L HA -0.197 4.143 4.340 0.001 0.000 0.212 247 L C 2.273 179.137 176.870 -0.011 0.000 1.103 247 L CA 0.713 55.521 54.840 -0.053 0.000 0.769 247 L CB -0.338 41.645 42.059 -0.127 0.000 0.908 247 L HN 0.084 nan 8.230 nan 0.000 0.438 248 Y N 0.641 120.824 120.300 -0.194 0.000 2.574 248 Y HA -0.109 4.442 4.550 0.001 0.000 0.294 248 Y C 2.091 177.880 175.900 -0.184 0.000 1.142 248 Y CA 0.607 58.485 58.100 -0.370 0.000 1.314 248 Y CB -0.402 37.850 38.460 -0.347 0.000 0.991 248 Y HN 0.147 nan 8.280 nan 0.000 0.555 249 L N -0.596 120.639 121.223 0.019 0.000 2.633 249 L HA -0.179 4.161 4.340 0.001 0.000 0.235 249 L C 1.907 178.796 176.870 0.031 0.000 1.163 249 L CA 0.382 55.225 54.840 0.004 0.000 0.859 249 L CB -0.429 41.662 42.059 0.053 0.000 0.973 249 L HN 0.159 nan 8.230 nan 0.000 0.451 250 L N -0.375 120.824 121.223 -0.039 0.000 2.465 250 L HA -0.015 4.325 4.340 0.001 0.000 0.224 250 L C 1.711 178.572 176.870 -0.015 0.000 1.145 250 L CA 0.879 55.638 54.840 -0.135 0.000 0.834 250 L CB -0.324 41.428 42.059 -0.511 0.000 0.944 250 L HN 0.520 nan 8.230 nan 0.000 0.451 251 G N -0.612 108.174 108.800 -0.023 0.000 2.213 251 G HA2 -0.250 3.710 3.960 0.001 0.000 0.226 251 G HA3 -0.250 3.710 3.960 0.001 0.000 0.226 251 G C 0.226 175.127 174.900 0.002 0.000 0.992 251 G CA 0.115 45.193 45.100 -0.037 0.000 0.632 251 G HN 0.482 nan 8.290 nan 0.000 0.511 252 S N -1.219 114.571 115.700 0.150 0.000 2.587 252 S HA 0.710 5.181 4.470 0.001 0.000 0.269 252 S C -3.452 171.332 174.600 0.307 0.000 1.154 252 S CA -0.958 57.399 58.200 0.262 0.000 0.824 252 S CB 2.191 65.489 63.200 0.163 0.000 1.118 252 S HN 0.129 nan 8.310 nan 0.000 0.462 253 P HA 0.201 nan 4.420 nan 0.000 0.264 253 P C -0.927 176.643 177.300 0.449 0.000 1.179 253 P CA -0.105 63.088 63.100 0.154 0.000 0.763 253 P CB 0.303 32.101 31.700 0.163 0.000 0.806 254 V N 4.497 124.774 119.914 0.604 0.000 2.581 254 V HA 0.397 4.518 4.120 0.001 0.000 0.303 254 V C 0.139 176.515 176.094 0.470 0.000 1.041 254 V CA -0.440 62.191 62.300 0.552 0.000 0.907 254 V CB 1.810 33.922 31.823 0.481 0.000 0.994 254 V HN 0.357 nan 8.190 nan 0.000 0.442 255 K N 3.045 123.687 120.400 0.404 0.000 2.450 255 K HA 0.801 5.121 4.320 0.001 0.000 0.257 255 K C -0.067 176.695 176.600 0.270 0.000 0.953 255 K CA -0.200 56.230 56.287 0.237 0.000 0.844 255 K CB 1.667 34.198 32.500 0.051 0.000 1.103 255 K HN 1.055 nan 8.250 nan 0.000 0.429 256 G N 1.341 110.315 108.800 0.289 0.000 2.387 256 G HA2 0.203 4.163 3.960 0.001 0.000 0.294 256 G HA3 0.203 4.163 3.960 0.001 0.000 0.294 256 G C -1.731 173.192 174.900 0.039 0.000 1.509 256 G CA -0.815 44.335 45.100 0.083 0.000 0.806 256 G HN 0.282 nan 8.290 nan 0.000 0.546 257 K N 0.291 120.546 120.400 -0.242 0.000 2.265 257 K HA 0.711 5.032 4.320 0.001 0.000 0.267 257 K C -1.351 175.079 176.600 -0.283 0.000 0.994 257 K CA -0.633 55.605 56.287 -0.083 0.000 0.860 257 K CB 0.681 33.149 32.500 -0.053 0.000 1.099 257 K HN 0.236 nan 8.250 nan 0.000 0.448 258 F N 3.556 123.590 119.950 0.141 0.000 2.520 258 F HA 0.342 4.870 4.527 0.001 0.000 0.322 258 F C -0.791 175.130 175.800 0.202 0.000 1.103 258 F CA -0.920 57.174 58.000 0.157 0.000 0.926 258 F CB 1.382 40.466 39.000 0.141 0.000 1.154 258 F HN 0.403 nan 8.300 nan 0.000 0.453 259 Y N 1.945 122.381 120.300 0.226 0.000 2.326 259 Y HA 0.581 5.131 4.550 0.001 0.000 0.329 259 Y C -0.925 175.057 175.900 0.136 0.000 0.973 259 Y CA -0.798 57.392 58.100 0.151 0.000 1.162 259 Y CB 1.672 40.179 38.460 0.077 0.000 1.147 259 Y HN 0.521 nan 8.280 nan 0.000 0.456 260 S N 7.220 122.581 115.700 -0.566 0.000 2.478 260 S HA 0.522 4.992 4.470 0.001 0.000 0.312 260 S C -1.668 172.369 174.600 -0.938 0.000 1.094 260 S CA -0.459 57.421 58.200 -0.534 0.000 1.081 260 S CB 0.211 63.308 63.200 -0.171 0.000 1.007 260 S HN 0.556 nan 8.310 nan 0.000 0.475 261 F N 6.030 125.504 119.950 -0.795 0.000 2.325 261 F HA 0.540 5.068 4.527 0.001 0.000 0.369 261 F C 0.865 176.408 175.800 -0.429 0.000 1.095 261 F CA -0.574 57.060 58.000 -0.611 0.000 1.082 261 F CB 0.181 39.034 39.000 -0.245 0.000 1.289 261 F HN 0.910 nan 8.300 nan 0.000 0.462 262 R N 2.422 122.312 120.500 -1.018 0.000 3.875 262 R HA -0.182 4.159 4.340 0.001 0.000 0.321 262 R C 0.629 176.809 176.300 -0.198 0.000 1.196 262 R CA 0.553 56.288 56.100 -0.609 0.000 0.868 262 R CB -2.028 27.834 30.300 -0.731 0.000 1.333 262 R HN 0.828 nan 8.270 nan 0.000 0.522 263 G N -0.196 108.521 108.800 -0.138 0.000 2.606 263 G HA2 0.533 4.493 3.960 0.001 0.000 0.252 263 G HA3 0.533 4.493 3.960 0.001 0.000 0.252 263 G C 0.406 175.407 174.900 0.169 0.000 1.206 263 G CA 0.302 45.441 45.100 0.065 0.000 0.861 263 G HN 0.289 nan 8.290 nan 0.000 0.561 264 G N -1.951 106.877 108.800 0.047 0.000 2.727 264 G HA2 0.441 4.402 3.960 0.001 0.000 0.289 264 G HA3 0.441 4.402 3.960 0.001 0.000 0.289 264 G C 0.443 175.301 174.900 -0.069 0.000 1.418 264 G CA -0.407 44.658 45.100 -0.059 0.000 0.818 264 G HN 0.473 nan 8.290 nan 0.000 0.486 265 H N 0.188 119.253 119.070 -0.008 0.000 2.321 265 H HA -0.121 4.435 4.556 0.001 0.000 0.295 265 H C 2.885 178.188 175.328 -0.041 0.000 1.102 265 H CA 2.045 58.075 56.048 -0.029 0.000 1.266 265 H CB -0.416 29.316 29.762 -0.050 0.000 1.363 265 H HN 0.337 nan 8.280 nan 0.000 0.492 266 S N 0.646 116.380 115.700 0.057 0.000 2.353 266 S HA -0.136 4.335 4.470 0.001 0.000 0.222 266 S C 2.320 176.928 174.600 0.013 0.000 1.035 266 S CA 1.132 59.334 58.200 0.003 0.000 1.025 266 S CB -0.474 62.706 63.200 -0.034 0.000 0.902 266 S HN 0.151 nan 8.310 nan 0.000 0.440 267 L N 2.520 123.753 121.223 0.017 0.000 2.093 267 L HA -0.029 4.312 4.340 0.001 0.000 0.208 267 L C 1.671 178.563 176.870 0.036 0.000 1.085 267 L CA 1.500 56.354 54.840 0.024 0.000 0.755 267 L CB -0.927 41.147 42.059 0.025 0.000 0.904 267 L HN 0.131 nan 8.230 nan 0.000 0.435 268 N N -0.601 118.127 118.700 0.045 0.000 2.043 268 N HA -0.167 4.574 4.740 0.001 0.000 0.193 268 N C 1.887 177.417 175.510 0.033 0.000 1.037 268 N CA 1.808 54.888 53.050 0.048 0.000 0.851 268 N CB -0.690 37.835 38.487 0.064 0.000 1.027 268 N HN 0.239 nan 8.380 nan 0.000 0.422 269 V N 1.411 121.346 119.914 0.034 0.000 2.490 269 V HA -0.185 3.935 4.120 0.001 0.000 0.250 269 V C 2.379 178.469 176.094 -0.007 0.000 1.061 269 V CA 1.375 63.684 62.300 0.014 0.000 1.064 269 V CB -0.453 31.380 31.823 0.017 0.000 0.670 269 V HN 0.370 nan 8.190 nan 0.000 0.461 270 K N -0.042 120.360 120.400 0.002 0.000 2.057 270 K HA -0.205 4.115 4.320 0.001 0.000 0.207 270 K C 2.155 178.753 176.600 -0.005 0.000 1.049 270 K CA 1.615 57.900 56.287 -0.004 0.000 0.931 270 K CB -0.192 32.312 32.500 0.007 0.000 0.714 270 K HN 0.369 nan 8.250 nan 0.000 0.440 271 L N 0.888 122.123 121.223 0.019 0.000 2.027 271 L HA -0.129 4.212 4.340 0.001 0.000 0.206 271 L C 1.982 178.858 176.870 0.010 0.000 1.074 271 L CA 1.407 56.274 54.840 0.044 0.000 0.745 271 L CB -0.467 41.651 42.059 0.098 0.000 0.898 271 L HN -0.017 nan 8.230 nan 0.000 0.433 272 V N 0.098 119.993 119.914 -0.032 0.000 2.287 272 V HA -0.347 3.773 4.120 0.001 0.000 0.248 272 V C 2.646 178.587 176.094 -0.256 0.000 1.053 272 V CA 2.319 64.545 62.300 -0.123 0.000 1.027 272 V CB -0.717 31.043 31.823 -0.106 0.000 0.646 272 V HN 0.488 nan 8.190 nan 0.000 0.447 273 K N -0.637 119.608 120.400 -0.257 0.000 2.097 273 K HA -0.161 4.159 4.320 0.001 0.000 0.206 273 K C 2.197 178.687 176.600 -0.185 0.000 1.049 273 K CA 1.213 57.289 56.287 -0.352 0.000 0.933 273 K CB -0.180 32.206 32.500 -0.189 0.000 0.717 273 K HN 0.407 nan 8.250 nan 0.000 0.442 274 E N 1.030 121.181 120.200 -0.081 0.000 2.106 274 E HA -0.122 4.228 4.350 0.001 0.000 0.192 274 E C 2.106 178.717 176.600 0.018 0.000 0.984 274 E CA 0.853 57.242 56.400 -0.018 0.000 0.806 274 E CB -0.120 29.586 29.700 0.011 0.000 0.750 274 E HN 0.297 nan 8.360 nan 0.000 0.458 275 L N 0.348 121.588 121.223 0.029 0.000 2.027 275 L HA -0.143 4.197 4.340 0.001 0.000 0.206 275 L C 2.523 179.522 176.870 0.216 0.000 1.074 275 L CA 1.133 56.060 54.840 0.145 0.000 0.745 275 L CB -0.480 41.675 42.059 0.160 0.000 0.898 275 L HN 0.062 nan 8.230 nan 0.000 0.433 276 A N 0.115 122.951 122.820 0.028 0.000 1.877 276 A HA -0.275 4.045 4.320 0.001 0.000 0.216 276 A C 2.383 180.042 177.584 0.124 0.000 1.186 276 A CA 2.112 54.210 52.037 0.101 0.000 0.620 276 A CB -0.495 18.418 19.000 -0.146 0.000 0.822 276 A HN 0.350 nan 8.150 nan 0.000 0.443 277 K N -0.160 120.263 120.400 0.037 0.000 2.057 277 K HA -0.192 4.128 4.320 0.001 0.000 0.207 277 K C 2.174 178.814 176.600 0.066 0.000 1.049 277 K CA 1.816 58.133 56.287 0.048 0.000 0.931 277 K CB -0.218 32.291 32.500 0.016 0.000 0.714 277 K HN 0.419 nan 8.250 nan 0.000 0.440 278 K N 0.322 120.767 120.400 0.074 0.000 2.063 278 K HA -0.143 4.177 4.320 0.001 0.000 0.208 278 K C 0.668 177.311 176.600 0.072 0.000 1.048 278 K CA 1.295 57.624 56.287 0.070 0.000 0.928 278 K CB 0.128 32.674 32.500 0.077 0.000 0.713 278 K HN 0.266 nan 8.250 nan 0.000 0.442 279 Q N 0.000 119.866 119.800 0.109 0.000 2.315 279 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 279 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 279 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481