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 1bqu_1_A DATA FIRST_RESID 5 DATA SEQUENCE GLPPEKPKNL ScIVNEGKKM RcEWDGGRET HLETNFTLKS EWATHKFADc DATA SEQUENCE KAKRDTPTSc TVDYSTVYFV NIEVWVEAEN ALGKVTSDHI NFDPVYKVKP DATA SEQUENCE NPPHNLSVIN SXXLSSILKL TWTNPSIKSV IILKYNIQYR TKDASTWSQI DATA SEQUENCE PPEDTASTRS SFTVQDLKPF TEYVFRIRCM KEDGKGYWSD WSEEASGITY DATA SEQUENCE EDRPSKEPSF 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 5 G C 0.000 174.949 174.900 0.081 0.000 0.946 5 G CA 0.000 45.151 45.100 0.085 0.000 0.502 6 L N 3.005 124.280 121.223 0.087 0.000 2.409 6 L HA 0.649 4.990 4.340 0.001 0.000 0.262 6 L C -2.215 174.679 176.870 0.040 0.000 0.992 6 L CA -2.416 52.463 54.840 0.065 0.000 0.817 6 L CB 3.660 45.767 42.059 0.080 0.000 1.350 6 L HN 0.312 nan 8.230 nan 0.000 0.411 7 P HA 0.195 nan 4.420 nan 0.000 0.274 7 P C -2.728 174.580 177.300 0.013 0.000 1.231 7 P CA -1.577 61.531 63.100 0.013 0.000 0.790 7 P CB 0.109 31.817 31.700 0.012 0.000 0.951 8 P HA 0.120 nan 4.420 nan 0.000 0.271 8 P C -0.050 177.272 177.300 0.037 0.000 1.216 8 P CA 0.179 63.282 63.100 0.004 0.000 0.776 8 P CB 0.773 32.425 31.700 -0.080 0.000 0.881 9 E N 2.193 122.440 120.200 0.079 0.000 2.373 9 E HA 0.055 4.406 4.350 0.001 0.000 0.263 9 E C 0.093 176.756 176.600 0.105 0.000 1.073 9 E CA -0.722 55.729 56.400 0.085 0.000 0.894 9 E CB 0.569 30.326 29.700 0.095 0.000 1.008 9 E HN 0.270 nan 8.360 nan 0.000 0.420 10 K N 4.401 124.852 120.400 0.086 0.000 2.436 10 K HA 0.100 4.421 4.320 0.001 0.000 0.282 10 K C -2.307 174.369 176.600 0.126 0.000 1.044 10 K CA -1.292 55.049 56.287 0.091 0.000 1.028 10 K CB 0.339 32.881 32.500 0.071 0.000 0.919 10 K HN 0.233 nan 8.250 nan 0.000 0.474 11 P HA -0.042 nan 4.420 nan 0.000 0.265 11 P C -1.267 176.126 177.300 0.155 0.000 1.193 11 P CA 0.211 63.421 63.100 0.184 0.000 0.765 11 P CB 0.558 32.307 31.700 0.081 0.000 0.823 12 K N 1.163 121.672 120.400 0.182 0.000 2.395 12 K HA 0.513 4.834 4.320 0.001 0.000 0.245 12 K C -0.471 176.229 176.600 0.167 0.000 1.017 12 K CA -0.976 55.400 56.287 0.148 0.000 0.852 12 K CB 0.826 33.392 32.500 0.111 0.000 1.311 12 K HN 0.088 nan 8.250 nan 0.000 0.452 13 N N 0.050 118.829 118.700 0.132 0.000 2.738 13 N HA -0.181 4.560 4.740 0.001 0.000 0.249 13 N C -0.938 174.666 175.510 0.157 0.000 1.047 13 N CA 0.565 53.687 53.050 0.120 0.000 0.707 13 N CB -1.233 37.306 38.487 0.088 0.000 0.937 13 N HN 0.640 nan 8.380 nan 0.000 0.545 14 L N 0.606 121.941 121.223 0.186 0.000 2.410 14 L HA 0.459 4.800 4.340 0.001 0.000 0.273 14 L C 0.492 177.457 176.870 0.159 0.000 1.152 14 L CA 0.004 54.979 54.840 0.225 0.000 0.855 14 L CB 0.927 43.114 42.059 0.212 0.000 1.129 14 L HN 0.342 nan 8.230 nan 0.000 0.463 15 S N 4.085 119.871 115.700 0.144 0.000 2.537 15 S HA 0.772 5.242 4.470 0.001 0.000 0.270 15 S C -0.946 173.678 174.600 0.040 0.000 1.142 15 S CA -0.895 57.344 58.200 0.065 0.000 0.870 15 S CB 0.948 64.188 63.200 0.067 0.000 1.112 15 S HN 0.771 nan 8.310 nan 0.000 0.466 16 c N 2.157 120.719 118.600 -0.063 0.000 2.667 16 c HA 0.865 5.436 4.570 0.001 0.000 0.323 16 c C -0.407 173.642 174.090 -0.069 0.000 1.214 16 c CA -0.736 55.557 56.329 -0.060 0.000 1.721 16 c CB 0.893 43.399 42.510 -0.007 0.000 2.275 16 c HN 0.987 nan 8.230 nan 0.000 0.491 17 I N 1.162 121.674 120.570 -0.096 0.000 2.656 17 I HA 0.579 4.750 4.170 0.001 0.000 0.292 17 I C -1.474 174.598 176.117 -0.074 0.000 1.144 17 I CA -0.355 60.847 61.300 -0.162 0.000 1.038 17 I CB 1.684 39.331 38.000 -0.590 0.000 1.244 17 I HN 0.423 nan 8.210 nan 0.000 0.420 18 V N 6.443 126.366 119.914 0.016 0.000 2.275 18 V HA 0.327 4.448 4.120 0.001 0.000 0.272 18 V C -0.188 175.919 176.094 0.022 0.000 1.028 18 V CA -0.609 61.709 62.300 0.030 0.000 0.810 18 V CB 0.719 32.612 31.823 0.118 0.000 1.043 18 V HN 0.696 nan 8.190 nan 0.000 0.453 19 N N 3.134 121.812 118.700 -0.035 0.000 2.483 19 N HA 0.105 4.845 4.740 0.001 0.000 0.264 19 N C 0.258 175.772 175.510 0.007 0.000 1.197 19 N CA -0.072 52.960 53.050 -0.030 0.000 0.927 19 N CB 0.657 39.108 38.487 -0.060 0.000 1.065 19 N HN 0.735 nan 8.380 nan 0.000 0.461 20 E N 1.545 121.761 120.200 0.027 0.000 2.652 20 E HA -0.089 4.262 4.350 0.001 0.000 0.255 20 E C 0.992 177.612 176.600 0.032 0.000 0.952 20 E CA 0.752 57.182 56.400 0.050 0.000 0.947 20 E CB -0.055 29.668 29.700 0.039 0.000 0.912 20 E HN 0.811 nan 8.360 nan 0.000 0.489 21 G N 3.794 112.622 108.800 0.045 0.000 2.212 21 G HA2 -0.258 3.703 3.960 0.001 0.000 0.266 21 G HA3 -0.258 3.703 3.960 0.001 0.000 0.266 21 G C 0.006 174.899 174.900 -0.011 0.000 0.978 21 G CA 0.650 45.761 45.100 0.020 0.000 0.632 21 G HN 0.477 nan 8.290 nan 0.000 0.537 22 K N 0.390 120.776 120.400 -0.023 0.000 2.185 22 K HA 0.573 4.893 4.320 0.001 0.000 0.240 22 K C 0.497 177.046 176.600 -0.084 0.000 0.983 22 K CA -0.761 55.494 56.287 -0.053 0.000 0.873 22 K CB 1.097 33.564 32.500 -0.056 0.000 1.118 22 K HN 0.257 nan 8.250 nan 0.000 0.441 23 K N 0.876 121.206 120.400 -0.117 0.000 2.202 23 K HA 0.198 4.519 4.320 0.001 0.000 0.264 23 K C 0.528 177.016 176.600 -0.186 0.000 1.010 23 K CA -0.328 55.847 56.287 -0.186 0.000 0.940 23 K CB 0.694 33.061 32.500 -0.222 0.000 0.983 23 K HN 0.485 nan 8.250 nan 0.000 0.475 24 M N 2.635 122.091 119.600 -0.240 0.000 2.248 24 M HA -0.018 4.463 4.480 0.001 0.000 0.345 24 M C -0.139 176.072 176.300 -0.149 0.000 1.243 24 M CA 0.708 55.910 55.300 -0.163 0.000 1.090 24 M CB 0.385 32.902 32.600 -0.139 0.000 1.683 24 M HN 0.501 nan 8.290 nan 0.000 0.450 25 R N 4.448 124.892 120.500 -0.094 0.000 2.534 25 R HA 0.590 4.931 4.340 0.001 0.000 0.301 25 R C -1.986 174.297 176.300 -0.028 0.000 0.961 25 R CA -0.716 55.338 56.100 -0.077 0.000 0.871 25 R CB 1.336 31.571 30.300 -0.108 0.000 1.170 25 R HN 0.886 nan 8.270 nan 0.000 0.446 26 c N 2.173 120.802 118.600 0.048 0.000 2.529 26 c HA 0.600 5.171 4.570 0.001 0.000 0.329 26 c C -0.469 173.699 174.090 0.130 0.000 1.194 26 c CA -0.570 55.843 56.329 0.141 0.000 1.779 26 c CB 1.487 44.147 42.510 0.250 0.000 2.322 26 c HN 0.882 nan 8.230 nan 0.000 0.500 27 E N 0.325 120.595 120.200 0.116 0.000 2.340 27 E HA 0.679 5.029 4.350 0.001 0.000 0.273 27 E C -1.712 174.964 176.600 0.125 0.000 0.891 27 E CA -0.439 55.888 56.400 -0.122 0.000 0.757 27 E CB 1.826 31.420 29.700 -0.176 0.000 1.231 27 E HN 0.795 nan 8.360 nan 0.000 0.439 28 W N 1.387 122.645 121.300 -0.069 0.000 2.961 28 W HA 0.529 5.190 4.660 0.001 0.000 0.368 28 W C -1.692 174.774 176.519 -0.087 0.000 1.213 28 W CA -0.779 56.535 57.345 -0.051 0.000 1.173 28 W CB 0.391 29.837 29.460 -0.022 0.000 1.487 28 W HN 0.123 nan 8.180 nan 0.000 0.585 29 D N 0.868 121.385 120.400 0.195 0.000 2.392 29 D HA 0.296 4.937 4.640 0.001 0.000 0.228 29 D C 1.109 177.525 176.300 0.193 0.000 1.074 29 D CA -0.274 53.770 54.000 0.074 0.000 0.838 29 D CB 1.483 42.325 40.800 0.070 0.000 1.067 29 D HN 0.789 nan 8.370 nan 0.000 0.511 30 G N 1.713 110.549 108.800 0.061 0.000 2.432 30 G HA2 0.187 4.148 3.960 0.001 0.000 0.219 30 G HA3 0.187 4.148 3.960 0.001 0.000 0.219 30 G C 0.941 175.971 174.900 0.216 0.000 1.135 30 G CA 0.624 45.796 45.100 0.120 0.000 0.767 30 G HN 0.875 nan 8.290 nan 0.000 0.550 31 G N -0.026 108.845 108.800 0.117 0.000 2.587 31 G HA2 -0.131 3.830 3.960 0.001 0.000 0.212 31 G HA3 -0.131 3.830 3.960 0.001 0.000 0.212 31 G C 0.191 175.136 174.900 0.076 0.000 1.327 31 G CA -0.098 45.063 45.100 0.103 0.000 0.898 31 G HN 1.114 nan 8.290 nan 0.000 0.551 32 R N 0.177 120.715 120.500 0.063 0.000 2.638 32 R HA 0.340 4.681 4.340 0.001 0.000 0.268 32 R C 0.189 176.490 176.300 0.002 0.000 1.006 32 R CA 0.608 56.726 56.100 0.030 0.000 1.088 32 R CB 0.414 30.735 30.300 0.035 0.000 0.950 32 R HN 0.697 nan 8.270 nan 0.000 0.419 33 E N 2.102 122.258 120.200 -0.072 0.000 2.351 33 E HA -0.041 4.309 4.350 0.001 0.000 0.266 33 E C 0.486 176.921 176.600 -0.276 0.000 1.031 33 E CA 0.462 56.739 56.400 -0.206 0.000 0.911 33 E CB 1.067 30.555 29.700 -0.352 0.000 0.986 33 E HN 0.695 nan 8.360 nan 0.000 0.446 34 T N 1.597 116.055 114.554 -0.160 0.000 3.067 34 T HA -0.046 4.305 4.350 0.001 0.000 0.257 34 T C 0.394 175.095 174.700 0.002 0.000 1.105 34 T CA 0.658 62.725 62.100 -0.055 0.000 1.104 34 T CB -0.291 68.581 68.868 0.008 0.000 0.925 34 T HN 0.693 nan 8.240 nan 0.000 0.498 35 H N 0.266 119.361 119.070 0.042 0.000 3.211 35 H HA -0.103 4.453 4.556 0.001 0.000 0.240 35 H C -0.144 175.200 175.328 0.027 0.000 1.148 35 H CA 1.039 57.107 56.048 0.032 0.000 1.160 35 H CB -2.062 27.715 29.762 0.026 0.000 1.232 35 H HN 0.456 nan 8.280 nan 0.000 0.321 36 L N 0.424 121.702 121.223 0.091 0.000 2.333 36 L HA 0.323 4.664 4.340 0.001 0.000 0.263 36 L C 0.875 177.769 176.870 0.040 0.000 1.014 36 L CA -0.758 54.118 54.840 0.061 0.000 0.820 36 L CB 2.519 44.604 42.059 0.043 0.000 1.352 36 L HN 0.021 nan 8.230 nan 0.000 0.421 37 E N 1.136 121.354 120.200 0.031 0.000 2.265 37 E HA 0.138 4.489 4.350 0.001 0.000 0.272 37 E C -1.197 175.405 176.600 0.003 0.000 1.067 37 E CA -0.001 56.415 56.400 0.027 0.000 0.900 37 E CB 0.627 30.341 29.700 0.023 0.000 1.017 37 E HN 0.458 nan 8.360 nan 0.000 0.431 38 T N 4.600 119.157 114.554 0.006 0.000 2.829 38 T HA 0.361 4.711 4.350 0.001 0.000 0.280 38 T C -0.538 174.100 174.700 -0.103 0.000 0.999 38 T CA -0.966 61.081 62.100 -0.089 0.000 0.983 38 T CB 1.045 69.837 68.868 -0.126 0.000 0.968 38 T HN 0.359 nan 8.240 nan 0.000 0.446 39 N N 1.276 119.848 118.700 -0.213 0.000 2.405 39 N HA 0.591 5.331 4.740 0.001 0.000 0.299 39 N C -1.404 173.896 175.510 -0.349 0.000 1.075 39 N CA -0.611 52.361 53.050 -0.130 0.000 0.884 39 N CB 0.947 39.392 38.487 -0.070 0.000 1.194 39 N HN 0.449 nan 8.380 nan 0.000 0.491 40 F N 0.153 120.145 119.950 0.070 0.000 2.460 40 F HA 0.344 4.872 4.527 0.001 0.000 0.341 40 F C 0.165 175.963 175.800 -0.003 0.000 1.130 40 F CA -0.521 57.513 58.000 0.057 0.000 0.962 40 F CB 1.712 40.893 39.000 0.302 0.000 1.171 40 F HN 0.097 nan 8.300 nan 0.000 0.436 41 T N 4.692 119.238 114.554 -0.014 0.000 2.786 41 T HA 0.369 4.720 4.350 0.001 0.000 0.283 41 T C -0.869 173.680 174.700 -0.252 0.000 0.992 41 T CA -0.483 61.564 62.100 -0.087 0.000 0.954 41 T CB 1.337 70.144 68.868 -0.102 0.000 0.934 41 T HN 0.353 nan 8.240 nan 0.000 0.440 42 L N 4.847 125.936 121.223 -0.222 0.000 2.325 42 L HA 0.375 4.716 4.340 0.001 0.000 0.284 42 L C -0.170 176.475 176.870 -0.376 0.000 1.089 42 L CA 0.009 54.662 54.840 -0.312 0.000 0.836 42 L CB -0.106 41.889 42.059 -0.107 0.000 1.184 42 L HN 0.327 nan 8.230 nan 0.000 0.444 43 K N 3.869 123.846 120.400 -0.706 0.000 2.183 43 K HA 0.569 4.889 4.320 0.001 0.000 0.274 43 K C -0.431 175.616 176.600 -0.921 0.000 1.009 43 K CA -0.279 55.419 56.287 -0.982 0.000 0.888 43 K CB 1.517 32.929 32.500 -1.813 0.000 1.078 43 K HN 0.732 nan 8.250 nan 0.000 0.459 44 S N 1.216 116.622 115.700 -0.489 0.000 2.564 44 S HA 0.697 5.168 4.470 0.001 0.000 0.274 44 S C -1.169 173.435 174.600 0.007 0.000 1.124 44 S CA -0.891 57.200 58.200 -0.182 0.000 0.869 44 S CB 2.420 65.611 63.200 -0.015 0.000 1.105 44 S HN 0.617 nan 8.310 nan 0.000 0.472 45 E N 0.457 120.772 120.200 0.192 0.000 2.419 45 E HA 0.283 4.634 4.350 0.001 0.000 0.285 45 E C -1.905 174.917 176.600 0.370 0.000 1.079 45 E CA -0.954 55.588 56.400 0.237 0.000 0.864 45 E CB 0.161 29.913 29.700 0.087 0.000 1.216 45 E HN 0.538 nan 8.360 nan 0.000 0.428 46 W N 1.016 122.387 121.300 0.118 0.000 2.253 46 W HA 0.555 5.216 4.660 0.001 0.000 0.348 46 W C 1.402 177.941 176.519 0.034 0.000 1.229 46 W CA -0.242 57.161 57.345 0.097 0.000 1.335 46 W CB 0.966 30.483 29.460 0.096 0.000 1.165 46 W HN 0.887 nan 8.180 nan 0.000 0.631 47 A N 0.602 123.573 122.820 0.253 0.000 2.070 47 A HA -0.156 4.165 4.320 0.001 0.000 0.220 47 A C 1.706 179.369 177.584 0.133 0.000 1.159 47 A CA 2.253 54.376 52.037 0.144 0.000 0.656 47 A CB -0.871 18.178 19.000 0.083 0.000 0.800 47 A HN 0.603 nan 8.150 nan 0.000 0.453 48 T N -4.644 110.027 114.554 0.196 0.000 3.040 48 T HA 0.220 4.570 4.350 0.001 0.000 0.250 48 T C 0.263 175.068 174.700 0.174 0.000 1.058 48 T CA 0.428 62.629 62.100 0.168 0.000 0.988 48 T CB -0.203 68.774 68.868 0.182 0.000 0.993 48 T HN 0.565 nan 8.240 nan 0.000 0.519 49 H N 0.171 119.226 119.070 -0.026 0.000 3.137 49 H HA 0.338 4.895 4.556 0.002 0.000 0.336 49 H C -1.714 173.327 175.328 -0.479 0.000 1.055 49 H CA -0.676 55.188 56.048 -0.307 0.000 1.349 49 H CB 1.849 31.287 29.762 -0.540 0.000 1.939 49 H HN 0.103 nan 8.280 nan 0.000 0.487 50 K N 5.343 125.243 120.400 -0.834 0.000 2.285 50 K HA 0.203 4.524 4.320 0.001 0.000 0.286 50 K C -0.728 175.203 176.600 -1.114 0.000 1.072 50 K CA -0.369 55.507 56.287 -0.685 0.000 0.913 50 K CB 0.359 32.667 32.500 -0.321 0.000 1.067 50 K HN 0.160 nan 8.250 nan 0.000 0.479 51 F N 1.840 121.361 119.950 -0.715 0.000 2.373 51 F HA 0.290 4.818 4.527 0.001 0.000 0.302 51 F C 0.966 176.560 175.800 -0.342 0.000 1.247 51 F CA -0.395 57.218 58.000 -0.645 0.000 1.169 51 F CB 0.521 39.036 39.000 -0.808 0.000 1.309 51 F HN 0.520 nan 8.300 nan 0.000 0.537 52 A N 0.870 123.725 122.820 0.058 0.000 2.409 52 A HA 0.268 4.589 4.320 0.001 0.000 0.262 52 A C -0.582 177.020 177.584 0.030 0.000 1.113 52 A CA -0.806 51.252 52.037 0.035 0.000 0.790 52 A CB -0.265 18.783 19.000 0.080 0.000 1.046 52 A HN 0.607 nan 8.150 nan 0.000 0.496 53 D N 0.519 120.898 120.400 -0.036 0.000 2.449 53 D HA 0.161 4.802 4.640 0.001 0.000 0.236 53 D C -0.258 176.026 176.300 -0.028 0.000 1.149 53 D CA 0.435 54.393 54.000 -0.070 0.000 0.878 53 D CB 0.798 41.548 40.800 -0.083 0.000 1.198 53 D HN 0.457 nan 8.370 nan 0.000 0.446 54 c N 3.496 122.073 118.600 -0.038 0.000 2.264 54 c HA 0.295 4.866 4.570 0.001 0.000 0.322 54 c C 0.062 174.165 174.090 0.022 0.000 1.210 54 c CA -0.887 55.440 56.329 -0.003 0.000 1.539 54 c CB -0.678 41.832 42.510 -0.000 0.000 2.167 54 c HN 0.473 nan 8.230 nan 0.000 0.463 55 K N 4.979 125.399 120.400 0.033 0.000 2.276 55 K HA 0.579 4.899 4.320 0.001 0.000 0.285 55 K C 0.242 176.906 176.600 0.107 0.000 1.062 55 K CA -0.151 56.175 56.287 0.065 0.000 0.918 55 K CB 0.917 33.441 32.500 0.041 0.000 1.055 55 K HN 0.845 nan 8.250 nan 0.000 0.477 56 A N 4.531 127.467 122.820 0.193 0.000 2.488 56 A HA 0.135 4.456 4.320 0.001 0.000 0.249 56 A C -0.355 177.302 177.584 0.122 0.000 1.083 56 A CA -0.238 51.918 52.037 0.197 0.000 0.768 56 A CB 0.185 19.392 19.000 0.346 0.000 1.017 56 A HN 0.779 nan 8.150 nan 0.000 0.496 57 K N 0.908 121.343 120.400 0.059 0.000 2.286 57 K HA 0.395 4.716 4.320 0.001 0.000 0.256 57 K C 1.911 178.534 176.600 0.038 0.000 0.999 57 K CA 0.855 57.163 56.287 0.035 0.000 0.908 57 K CB 0.209 32.711 32.500 0.003 0.000 0.981 57 K HN 0.729 nan 8.250 nan 0.000 0.500 58 R N 1.444 121.963 120.500 0.032 0.000 2.073 58 R HA -0.142 4.199 4.340 0.001 0.000 0.234 58 R C 2.222 178.527 176.300 0.009 0.000 1.134 58 R CA 2.700 58.821 56.100 0.033 0.000 0.952 58 R CB -2.109 28.208 30.300 0.028 0.000 0.850 58 R HN 0.857 nan 8.270 nan 0.000 0.433 59 D N 0.065 120.460 120.400 -0.009 0.000 2.219 59 D HA -0.045 4.596 4.640 0.001 0.000 0.205 59 D C 1.352 177.619 176.300 -0.056 0.000 0.970 59 D CA 1.420 55.404 54.000 -0.028 0.000 0.851 59 D CB -0.263 40.519 40.800 -0.029 0.000 0.943 59 D HN 0.677 nan 8.370 nan 0.000 0.488 60 T N -2.875 111.639 114.554 -0.067 0.000 3.410 60 T HA 0.453 4.803 4.350 0.001 0.000 0.328 60 T C -2.292 172.319 174.700 -0.148 0.000 1.567 60 T CA -0.825 61.199 62.100 -0.125 0.000 1.626 60 T CB 1.661 70.450 68.868 -0.132 0.000 0.939 60 T HN 0.053 nan 8.240 nan 0.000 0.656 61 P HA -0.013 nan 4.420 nan 0.000 0.233 61 P C 0.991 178.041 177.300 -0.416 0.000 1.167 61 P CA 0.714 63.739 63.100 -0.125 0.000 0.770 61 P CB -0.111 31.558 31.700 -0.052 0.000 0.837 62 T N -4.166 109.979 114.554 -0.682 0.000 3.243 62 T HA 0.358 4.709 4.350 0.001 0.000 0.264 62 T C 0.269 173.907 174.700 -1.771 0.000 1.000 62 T CA -0.511 60.751 62.100 -1.396 0.000 0.901 62 T CB -0.429 67.860 68.868 -0.964 0.000 1.083 62 T HN 0.003 nan 8.240 nan 0.000 0.559 63 S N -0.517 114.465 115.700 -1.195 0.000 2.550 63 S HA 0.675 5.146 4.470 0.001 0.000 0.270 63 S C -1.738 172.713 174.600 -0.248 0.000 1.145 63 S CA -0.620 57.120 58.200 -0.767 0.000 0.852 63 S CB 1.753 64.691 63.200 -0.436 0.000 1.119 63 S HN 0.455 nan 8.310 nan 0.000 0.465 64 c N 2.476 121.064 118.600 -0.019 0.000 3.006 64 c HA 0.738 5.309 4.570 0.001 0.000 0.359 64 c C -0.788 173.309 174.090 0.013 0.000 1.103 64 c CA -0.142 56.239 56.329 0.086 0.000 1.286 64 c CB 1.119 43.781 42.510 0.253 0.000 1.694 64 c HN 0.926 nan 8.230 nan 0.000 0.511 65 T N 4.460 118.990 114.554 -0.040 0.000 2.772 65 T HA 0.450 4.801 4.350 0.001 0.000 0.288 65 T C 0.272 174.891 174.700 -0.135 0.000 0.994 65 T CA -0.299 61.743 62.100 -0.097 0.000 0.951 65 T CB 0.881 69.689 68.868 -0.100 0.000 0.933 65 T HN 0.990 nan 8.240 nan 0.000 0.447 66 V N 1.723 121.494 119.914 -0.238 0.000 3.287 66 V HA 0.240 4.360 4.120 0.001 0.000 0.306 66 V C 1.090 176.988 176.094 -0.328 0.000 1.103 66 V CA -0.031 62.052 62.300 -0.362 0.000 1.159 66 V CB 0.618 31.925 31.823 -0.860 0.000 1.036 66 V HN 0.896 nan 8.190 nan 0.000 0.487 67 D N 0.430 120.701 120.400 -0.214 0.000 2.369 67 D HA 0.074 4.714 4.640 0.001 0.000 0.211 67 D C 0.300 176.575 176.300 -0.041 0.000 1.077 67 D CA -0.070 53.874 54.000 -0.094 0.000 0.842 67 D CB -0.285 40.514 40.800 -0.002 0.000 0.947 67 D HN 0.831 nan 8.370 nan 0.000 0.509 68 Y N 0.617 120.855 120.300 -0.103 0.000 2.419 68 Y HA 0.586 5.137 4.550 0.001 0.000 0.328 68 Y C 0.478 176.288 175.900 -0.150 0.000 1.162 68 Y CA -1.691 56.341 58.100 -0.114 0.000 1.174 68 Y CB 0.745 39.115 38.460 -0.150 0.000 1.228 68 Y HN -0.119 nan 8.280 nan 0.000 0.473 69 S N 0.612 116.344 115.700 0.053 0.000 2.580 69 S HA 0.287 4.758 4.470 0.001 0.000 0.274 69 S C -0.125 174.462 174.600 -0.023 0.000 1.329 69 S CA -0.812 57.370 58.200 -0.030 0.000 1.036 69 S CB 0.622 63.816 63.200 -0.009 0.000 0.919 69 S HN 0.737 nan 8.310 nan 0.000 0.515 70 T N 2.320 116.790 114.554 -0.139 0.000 2.916 70 T HA 0.344 4.695 4.350 0.001 0.000 0.303 70 T C -0.238 174.292 174.700 -0.283 0.000 1.025 70 T CA -0.405 61.550 62.100 -0.241 0.000 1.142 70 T CB 0.385 68.992 68.868 -0.435 0.000 0.947 70 T HN 0.559 nan 8.240 nan 0.000 0.544 71 V N 4.628 124.447 119.914 -0.158 0.000 2.349 71 V HA 0.288 4.409 4.120 0.001 0.000 0.284 71 V C -0.734 175.246 176.094 -0.191 0.000 1.014 71 V CA -1.040 61.237 62.300 -0.038 0.000 0.826 71 V CB 0.178 32.276 31.823 0.458 0.000 1.009 71 V HN 0.745 nan 8.190 nan 0.000 0.431 72 Y N 4.431 124.593 120.300 -0.230 0.000 2.357 72 Y HA 0.483 5.034 4.550 0.001 0.000 0.340 72 Y C 0.870 176.420 175.900 -0.582 0.000 1.260 72 Y CA -0.563 57.179 58.100 -0.597 0.000 1.425 72 Y CB 0.219 37.983 38.460 -1.161 0.000 1.326 72 Y HN 0.628 nan 8.280 nan 0.000 0.580 73 F N -1.816 118.205 119.950 0.118 0.000 2.795 73 F HA -0.186 4.342 4.527 0.001 0.000 0.297 73 F C -0.831 174.923 175.800 -0.076 0.000 0.699 73 F CA -0.558 57.447 58.000 0.009 0.000 1.384 73 F CB -2.279 36.727 39.000 0.010 0.000 1.672 73 F HN 0.109 nan 8.300 nan 0.000 0.345 74 V N 0.670 120.566 119.914 -0.031 0.000 2.525 74 V HA 0.416 4.536 4.120 0.001 0.000 0.299 74 V C 0.264 176.229 176.094 -0.215 0.000 1.034 74 V CA -1.337 60.790 62.300 -0.289 0.000 0.863 74 V CB 2.064 33.401 31.823 -0.810 0.000 0.999 74 V HN 0.108 nan 8.190 nan 0.000 0.423 75 N N 3.666 122.267 118.700 -0.165 0.000 2.518 75 N HA 0.459 5.200 4.740 0.001 0.000 0.266 75 N C -0.623 174.839 175.510 -0.078 0.000 1.196 75 N CA 0.036 53.037 53.050 -0.082 0.000 0.947 75 N CB 1.945 40.424 38.487 -0.013 0.000 1.098 75 N HN 0.764 nan 8.380 nan 0.000 0.450 76 I N 0.404 120.903 120.570 -0.120 0.000 2.582 76 I HA 0.202 4.373 4.170 0.001 0.000 0.292 76 I C -0.608 175.462 176.117 -0.078 0.000 1.066 76 I CA -0.876 60.440 61.300 0.026 0.000 1.053 76 I CB 1.938 39.948 38.000 0.016 0.000 1.241 76 I HN 0.381 nan 8.210 nan 0.000 0.421 77 E N 5.921 126.205 120.200 0.141 0.000 2.200 77 E HA 0.551 4.902 4.350 0.001 0.000 0.283 77 E C -1.758 175.014 176.600 0.286 0.000 1.015 77 E CA -0.303 56.242 56.400 0.243 0.000 0.819 77 E CB 1.379 31.289 29.700 0.351 0.000 1.081 77 E HN 0.393 nan 8.360 nan 0.000 0.397 78 V N 5.775 125.885 119.914 0.326 0.000 2.841 78 V HA 0.719 4.839 4.120 0.001 0.000 0.310 78 V C -1.125 175.171 176.094 0.337 0.000 1.090 78 V CA -0.658 61.788 62.300 0.242 0.000 0.930 78 V CB 1.118 33.102 31.823 0.268 0.000 1.014 78 V HN 0.867 nan 8.190 nan 0.000 0.425 79 W N 2.860 124.066 121.300 -0.156 0.000 3.066 79 W HA 0.843 5.503 4.660 0.001 0.000 0.330 79 W C -2.291 174.082 176.519 -0.244 0.000 1.253 79 W CA -1.063 56.146 57.345 -0.227 0.000 1.187 79 W CB 1.100 30.254 29.460 -0.510 0.000 1.434 79 W HN 0.344 nan 8.180 nan 0.000 0.572 80 V N 1.702 121.547 119.914 -0.115 0.000 2.513 80 V HA 0.425 4.546 4.120 0.001 0.000 0.299 80 V C -0.644 175.371 176.094 -0.132 0.000 1.035 80 V CA -0.775 61.293 62.300 -0.386 0.000 0.889 80 V CB 1.430 32.783 31.823 -0.783 0.000 0.988 80 V HN 0.621 nan 8.190 nan 0.000 0.440 81 E N 3.023 123.119 120.200 -0.174 0.000 2.145 81 E HA 0.682 5.033 4.350 0.001 0.000 0.262 81 E C -0.574 175.937 176.600 -0.148 0.000 0.883 81 E CA -0.564 55.801 56.400 -0.059 0.000 0.748 81 E CB 1.511 31.200 29.700 -0.018 0.000 1.140 81 E HN 0.880 nan 8.360 nan 0.000 0.417 82 A N 4.596 127.313 122.820 -0.173 0.000 2.306 82 A HA 0.529 4.850 4.320 0.001 0.000 0.314 82 A C -0.522 176.886 177.584 -0.294 0.000 1.164 82 A CA -0.439 51.341 52.037 -0.429 0.000 0.822 82 A CB 1.060 19.828 19.000 -0.387 0.000 1.130 82 A HN 0.745 nan 8.150 nan 0.000 0.496 83 E N 1.533 121.526 120.200 -0.345 0.000 2.343 83 E HA 0.378 4.729 4.350 0.001 0.000 0.286 83 E C -1.530 174.974 176.600 -0.160 0.000 0.915 83 E CA -0.555 55.732 56.400 -0.189 0.000 0.784 83 E CB 1.207 30.834 29.700 -0.122 0.000 1.251 83 E HN 0.885 nan 8.360 nan 0.000 0.407 84 N N 1.858 120.497 118.700 -0.102 0.000 3.229 84 N HA 0.446 5.187 4.740 0.001 0.000 0.315 84 N C 0.379 175.868 175.510 -0.036 0.000 1.520 84 N CA -0.042 52.970 53.050 -0.064 0.000 0.769 84 N CB 0.341 38.798 38.487 -0.050 0.000 1.766 84 N HN 0.304 nan 8.380 nan 0.000 0.618 85 A N -0.573 122.236 122.820 -0.019 0.000 2.070 85 A HA 0.056 4.376 4.320 0.001 0.000 0.220 85 A C 1.565 179.145 177.584 -0.007 0.000 1.159 85 A CA 0.930 52.961 52.037 -0.010 0.000 0.656 85 A CB -0.953 18.046 19.000 -0.001 0.000 0.800 85 A HN 0.564 nan 8.150 nan 0.000 0.453 86 L N -1.651 119.569 121.223 -0.006 0.000 2.592 86 L HA 0.341 4.681 4.340 0.001 0.000 0.227 86 L C 1.021 177.887 176.870 -0.006 0.000 1.127 86 L CA 0.364 55.204 54.840 -0.001 0.000 0.884 86 L CB -0.118 41.946 42.059 0.008 0.000 1.065 86 L HN 0.538 nan 8.230 nan 0.000 0.457 87 G N 0.123 108.914 108.800 -0.015 0.000 2.339 87 G HA2 0.125 4.085 3.960 0.001 0.000 0.302 87 G HA3 0.125 4.085 3.960 0.001 0.000 0.302 87 G C -1.947 172.934 174.900 -0.030 0.000 1.425 87 G CA -0.830 44.260 45.100 -0.017 0.000 0.899 87 G HN -0.111 nan 8.290 nan 0.000 0.619 88 K N -0.749 119.637 120.400 -0.022 0.000 2.324 88 K HA 0.798 5.119 4.320 0.001 0.000 0.253 88 K C -1.372 175.221 176.600 -0.010 0.000 0.932 88 K CA -0.828 55.443 56.287 -0.027 0.000 0.799 88 K CB 2.431 34.922 32.500 -0.015 0.000 1.154 88 K HN 1.060 nan 8.250 nan 0.000 0.425 89 V N 3.011 122.918 119.914 -0.012 0.000 2.932 89 V HA 0.619 4.740 4.120 0.001 0.000 0.307 89 V C -1.394 174.725 176.094 0.040 0.000 1.147 89 V CA -0.227 62.083 62.300 0.016 0.000 0.951 89 V CB 2.315 34.148 31.823 0.017 0.000 1.031 89 V HN 1.024 nan 8.190 nan 0.000 0.426 90 T N 2.049 116.650 114.554 0.077 0.000 2.912 90 T HA 0.738 5.088 4.350 0.001 0.000 0.288 90 T C 0.130 174.907 174.700 0.130 0.000 1.030 90 T CA 0.011 62.198 62.100 0.144 0.000 1.020 90 T CB 1.601 70.601 68.868 0.220 0.000 1.056 90 T HN 1.268 nan 8.240 nan 0.000 0.480 91 S N 1.472 117.265 115.700 0.156 0.000 2.641 91 S HA 0.324 4.795 4.470 0.001 0.000 0.261 91 S C -0.328 174.389 174.600 0.195 0.000 1.257 91 S CA -0.823 57.462 58.200 0.141 0.000 0.983 91 S CB 0.028 63.296 63.200 0.114 0.000 0.990 91 S HN 0.739 nan 8.310 nan 0.000 0.572 92 D N 1.119 121.618 120.400 0.165 0.000 2.382 92 D HA 0.160 4.801 4.640 0.001 0.000 0.245 92 D C 0.212 176.686 176.300 0.289 0.000 1.120 92 D CA 0.354 54.456 54.000 0.169 0.000 0.890 92 D CB 0.158 41.022 40.800 0.108 0.000 1.201 92 D HN 0.577 nan 8.370 nan 0.000 0.433 93 H N 0.815 119.910 119.070 0.040 0.000 2.629 93 H HA 0.354 4.910 4.556 0.001 0.000 0.357 93 H C 0.367 175.790 175.328 0.157 0.000 1.121 93 H CA -0.519 55.602 56.048 0.122 0.000 1.406 93 H CB 1.213 30.962 29.762 -0.022 0.000 1.456 93 H HN 0.328 nan 8.280 nan 0.000 0.579 94 I N 0.019 120.802 120.570 0.356 0.000 2.646 94 I HA 0.421 4.592 4.170 0.001 0.000 0.299 94 I C -0.710 175.623 176.117 0.360 0.000 1.036 94 I CA -0.949 60.550 61.300 0.332 0.000 1.074 94 I CB 2.213 40.426 38.000 0.354 0.000 1.258 94 I HN 0.455 nan 8.210 nan 0.000 0.430 95 N N 5.215 124.109 118.700 0.324 0.000 2.352 95 N HA 0.632 5.373 4.740 0.001 0.000 0.291 95 N C -1.719 173.977 175.510 0.309 0.000 1.040 95 N CA -0.240 52.942 53.050 0.221 0.000 0.864 95 N CB 2.475 41.052 38.487 0.150 0.000 1.440 95 N HN 0.745 nan 8.380 nan 0.000 0.483 96 F N 0.090 120.140 119.950 0.167 0.000 2.741 96 F HA 0.436 4.964 4.527 0.001 0.000 0.311 96 F C -1.396 174.529 175.800 0.209 0.000 1.149 96 F CA -1.121 56.989 58.000 0.183 0.000 0.930 96 F CB 0.883 39.991 39.000 0.181 0.000 1.312 96 F HN 0.088 nan 8.300 nan 0.000 0.450 97 D N 1.927 122.613 120.400 0.477 0.000 2.274 97 D HA 0.433 5.074 4.640 0.001 0.000 0.239 97 D C -2.070 174.524 176.300 0.490 0.000 1.104 97 D CA -2.503 51.697 54.000 0.334 0.000 0.840 97 D CB 2.204 43.215 40.800 0.353 0.000 1.100 97 D HN 0.242 nan 8.370 nan 0.000 0.477 98 P HA -0.154 nan 4.420 nan 0.000 0.220 98 P C 1.449 178.967 177.300 0.365 0.000 1.144 98 P CA 0.396 63.767 63.100 0.453 0.000 0.800 98 P CB 0.390 32.215 31.700 0.209 0.000 0.772 99 V N -1.694 118.326 119.914 0.176 0.000 2.867 99 V HA -0.203 3.918 4.120 0.001 0.000 0.260 99 V C 1.032 176.923 176.094 -0.338 0.000 1.099 99 V CA 1.712 63.886 62.300 -0.210 0.000 1.122 99 V CB -1.016 30.537 31.823 -0.450 0.000 0.708 99 V HN 0.121 nan 8.190 nan 0.000 0.490 100 Y N -0.559 119.813 120.300 0.120 0.000 2.485 100 Y HA 0.372 4.923 4.550 0.002 0.000 0.260 100 Y C 1.500 177.372 175.900 -0.046 0.000 1.173 100 Y CA -0.378 57.731 58.100 0.015 0.000 1.252 100 Y CB 0.358 38.838 38.460 0.033 0.000 1.123 100 Y HN 0.132 nan 8.280 nan 0.000 0.524 101 K N 0.141 120.623 120.400 0.135 0.000 2.536 101 K HA 0.294 4.615 4.320 0.001 0.000 0.203 101 K C -0.352 176.418 176.600 0.283 0.000 1.063 101 K CA -0.020 56.364 56.287 0.161 0.000 1.063 101 K CB 0.904 33.461 32.500 0.095 0.000 0.843 101 K HN -0.035 nan 8.250 nan 0.000 0.521 102 V N 1.926 121.935 119.914 0.159 0.000 2.583 102 V HA 0.172 4.293 4.120 0.001 0.000 0.287 102 V C 0.394 176.574 176.094 0.143 0.000 1.051 102 V CA -0.376 62.002 62.300 0.131 0.000 1.010 102 V CB 1.228 33.050 31.823 -0.002 0.000 0.988 102 V HN 0.097 nan 8.190 nan 0.000 0.478 103 K N 6.456 126.919 120.400 0.105 0.000 2.464 103 K HA 0.444 4.765 4.320 0.001 0.000 0.252 103 K C -2.748 173.862 176.600 0.016 0.000 1.000 103 K CA -1.810 54.517 56.287 0.066 0.000 0.951 103 K CB 1.634 34.137 32.500 0.005 0.000 1.183 103 K HN 0.383 nan 8.250 nan 0.000 0.445 104 P HA 0.044 nan 4.420 nan 0.000 0.273 104 P C -0.857 176.451 177.300 0.014 0.000 1.250 104 P CA -0.463 62.637 63.100 -0.000 0.000 0.793 104 P CB 0.516 32.205 31.700 -0.018 0.000 1.011 105 N N 1.338 120.057 118.700 0.032 0.000 2.530 105 N HA 0.209 4.950 4.740 0.001 0.000 0.277 105 N C -2.194 173.354 175.510 0.064 0.000 1.168 105 N CA -1.442 51.632 53.050 0.038 0.000 0.979 105 N CB -0.385 38.129 38.487 0.044 0.000 1.141 105 N HN 0.325 nan 8.380 nan 0.000 0.459 106 P HA 0.188 nan 4.420 nan 0.000 0.270 106 P C -2.579 174.807 177.300 0.143 0.000 1.223 106 P CA -0.894 62.249 63.100 0.071 0.000 0.785 106 P CB -0.307 31.428 31.700 0.058 0.000 0.923 107 P HA 0.057 nan 4.420 nan 0.000 0.269 107 P C -0.078 177.361 177.300 0.232 0.000 1.215 107 P CA 0.642 63.851 63.100 0.182 0.000 0.780 107 P CB 0.159 31.823 31.700 -0.060 0.000 0.898 108 H N 0.091 119.264 119.070 0.172 0.000 2.896 108 H HA 0.428 4.984 4.556 0.001 0.000 0.318 108 H C -0.195 175.240 175.328 0.179 0.000 1.409 108 H CA -1.126 55.009 56.048 0.145 0.000 1.328 108 H CB 0.356 30.185 29.762 0.111 0.000 1.940 108 H HN 0.444 nan 8.280 nan 0.000 0.665 109 N N -0.832 117.985 118.700 0.195 0.000 2.725 109 N HA -0.239 4.502 4.740 0.001 0.000 0.249 109 N C -0.560 175.026 175.510 0.127 0.000 1.103 109 N CA 0.372 53.492 53.050 0.118 0.000 0.707 109 N CB -1.018 37.486 38.487 0.027 0.000 1.043 109 N HN 0.366 nan 8.380 nan 0.000 0.553 110 L N 0.934 122.256 121.223 0.166 0.000 2.534 110 L HA 0.260 4.601 4.340 0.001 0.000 0.271 110 L C 0.251 177.206 176.870 0.142 0.000 1.178 110 L CA 0.922 55.874 54.840 0.186 0.000 0.907 110 L CB 0.946 43.100 42.059 0.158 0.000 1.164 110 L HN 0.129 nan 8.230 nan 0.000 0.482 111 S N 3.750 119.523 115.700 0.121 0.000 2.548 111 S HA 0.775 5.246 4.470 0.001 0.000 0.286 111 S C -1.187 173.435 174.600 0.037 0.000 1.098 111 S CA -0.707 57.541 58.200 0.079 0.000 0.930 111 S CB 1.530 64.763 63.200 0.056 0.000 1.070 111 S HN 0.392 nan 8.310 nan 0.000 0.480 112 V N 5.415 125.348 119.914 0.031 0.000 2.357 112 V HA 0.516 4.637 4.120 0.001 0.000 0.284 112 V C -0.266 175.835 176.094 0.012 0.000 1.018 112 V CA -0.515 61.771 62.300 -0.023 0.000 0.841 112 V CB 0.846 32.680 31.823 0.018 0.000 0.991 112 V HN 0.769 nan 8.190 nan 0.000 0.437 113 I N 4.075 124.635 120.570 -0.017 0.000 2.577 113 I HA 0.550 4.720 4.170 0.001 0.000 0.305 113 I C 0.133 176.259 176.117 0.015 0.000 0.986 113 I CA -0.431 60.870 61.300 0.002 0.000 1.189 113 I CB 1.720 39.705 38.000 -0.025 0.000 1.355 113 I HN 0.560 nan 8.210 nan 0.000 0.476 114 N N 2.694 121.418 118.700 0.040 0.000 2.926 114 N HA 0.081 4.822 4.740 0.001 0.000 0.201 114 N C -0.893 174.620 175.510 0.004 0.000 1.419 114 N CA -0.193 52.891 53.050 0.057 0.000 0.838 114 N CB 0.626 39.222 38.487 0.181 0.000 1.534 114 N HN 0.705 nan 8.380 nan 0.000 0.569 119 S N -1.813 113.896 115.700 0.015 0.000 2.503 119 S HA 0.023 4.493 4.470 0.001 0.000 0.215 119 S C 0.879 175.476 174.600 -0.004 0.000 1.003 119 S CA 0.568 58.758 58.200 -0.017 0.000 0.910 119 S CB 0.193 63.333 63.200 -0.101 0.000 0.790 119 S HN 0.726 nan 8.310 nan 0.000 0.514 120 S N 0.179 115.879 115.700 0.001 0.000 2.900 120 S HA 0.524 4.995 4.470 0.001 0.000 0.253 120 S C -0.216 174.367 174.600 -0.030 0.000 1.029 120 S CA -0.666 57.533 58.200 -0.002 0.000 1.096 120 S CB -0.302 62.897 63.200 -0.003 0.000 1.067 120 S HN 0.414 nan 8.310 nan 0.000 0.610 121 I N 1.836 122.394 120.570 -0.021 0.000 2.534 121 I HA 0.487 4.657 4.170 0.001 0.000 0.288 121 I C -1.293 174.809 176.117 -0.026 0.000 1.077 121 I CA -0.783 60.489 61.300 -0.047 0.000 1.051 121 I CB 2.236 40.202 38.000 -0.058 0.000 1.234 121 I HN 0.118 nan 8.210 nan 0.000 0.425 122 L N 6.293 127.483 121.223 -0.054 0.000 2.372 122 L HA 0.474 4.815 4.340 0.001 0.000 0.274 122 L C -0.338 176.449 176.870 -0.139 0.000 0.988 122 L CA -0.630 54.177 54.840 -0.055 0.000 0.833 122 L CB 2.065 44.128 42.059 0.006 0.000 1.236 122 L HN 0.522 nan 8.230 nan 0.000 0.410 123 K N 4.211 124.541 120.400 -0.117 0.000 2.174 123 K HA 0.630 4.951 4.320 0.001 0.000 0.275 123 K C -1.196 175.323 176.600 -0.136 0.000 1.015 123 K CA -0.474 55.738 56.287 -0.124 0.000 0.933 123 K CB 1.003 33.441 32.500 -0.102 0.000 1.025 123 K HN 0.523 nan 8.250 nan 0.000 0.463 124 L N 3.061 124.236 121.223 -0.080 0.000 2.334 124 L HA 0.478 4.819 4.340 0.001 0.000 0.276 124 L C -0.192 176.703 176.870 0.042 0.000 1.014 124 L CA -0.870 53.968 54.840 -0.004 0.000 0.815 124 L CB 2.049 44.167 42.059 0.100 0.000 1.268 124 L HN 0.821 nan 8.230 nan 0.000 0.428 125 T N -1.822 112.766 114.554 0.056 0.000 2.909 125 T HA 0.758 5.108 4.350 0.001 0.000 0.299 125 T C -1.103 173.653 174.700 0.094 0.000 1.073 125 T CA -0.702 61.331 62.100 -0.112 0.000 0.999 125 T CB 1.938 70.726 68.868 -0.133 0.000 1.098 125 T HN 0.739 nan 8.240 nan 0.000 0.477 126 W N -0.283 120.965 121.300 -0.088 0.000 2.923 126 W HA 0.729 5.390 4.660 0.002 0.000 0.373 126 W C -1.831 174.601 176.519 -0.145 0.000 1.205 126 W CA -1.145 56.137 57.345 -0.105 0.000 1.180 126 W CB 0.417 29.828 29.460 -0.082 0.000 1.477 126 W HN 0.652 nan 8.180 nan 0.000 0.581 127 T N 2.828 117.404 114.554 0.036 0.000 2.809 127 T HA 0.322 4.673 4.350 0.001 0.000 0.284 127 T C -0.505 174.253 174.700 0.096 0.000 0.992 127 T CA -0.677 61.334 62.100 -0.149 0.000 0.957 127 T CB 0.577 69.118 68.868 -0.545 0.000 0.942 127 T HN 0.344 nan 8.240 nan 0.000 0.439 128 N N 4.232 123.068 118.700 0.225 0.000 2.503 128 N HA 0.271 5.011 4.740 0.001 0.000 0.267 128 N C -2.206 173.461 175.510 0.261 0.000 1.214 128 N CA -1.303 51.948 53.050 0.336 0.000 0.959 128 N CB 0.682 39.364 38.487 0.325 0.000 1.142 128 N HN 0.376 nan 8.380 nan 0.000 0.455 129 P HA 0.074 nan 4.420 nan 0.000 0.270 129 P C 0.196 177.583 177.300 0.144 0.000 1.223 129 P CA -0.107 63.114 63.100 0.201 0.000 0.785 129 P CB 0.678 32.463 31.700 0.142 0.000 0.923 130 S N 0.780 116.551 115.700 0.118 0.000 2.469 130 S HA -0.127 4.344 4.470 0.001 0.000 0.238 130 S C 1.694 176.330 174.600 0.060 0.000 0.998 130 S CA 0.471 58.725 58.200 0.089 0.000 0.957 130 S CB -0.799 62.448 63.200 0.079 0.000 0.764 130 S HN 0.445 nan 8.310 nan 0.000 0.514 131 I N 2.654 123.247 120.570 0.040 0.000 3.083 131 I HA -0.147 4.024 4.170 0.001 0.000 0.273 131 I C 1.910 178.011 176.117 -0.027 0.000 1.297 131 I CA 0.749 62.037 61.300 -0.020 0.000 1.452 131 I CB -0.295 37.672 38.000 -0.055 0.000 1.078 131 I HN 0.269 nan 8.210 nan 0.000 0.484 132 K N -0.309 120.106 120.400 0.025 0.000 2.360 132 K HA -0.087 4.234 4.320 0.001 0.000 0.201 132 K C 1.704 178.321 176.600 0.029 0.000 1.046 132 K CA 1.414 57.721 56.287 0.034 0.000 0.945 132 K CB -0.655 31.894 32.500 0.081 0.000 0.750 132 K HN 0.414 nan 8.250 nan 0.000 0.464 133 S N -0.345 115.374 115.700 0.033 0.000 2.593 133 S HA 0.079 4.550 4.470 0.001 0.000 0.217 133 S C 1.531 176.168 174.600 0.061 0.000 0.966 133 S CA 0.005 58.233 58.200 0.046 0.000 0.914 133 S CB 0.402 63.637 63.200 0.058 0.000 0.776 133 S HN 0.147 nan 8.310 nan 0.000 0.523 134 V N 1.286 121.211 119.914 0.018 0.000 3.307 134 V HA 0.469 4.589 4.120 0.001 0.000 0.244 134 V C 0.576 176.669 176.094 -0.001 0.000 1.196 134 V CA 0.476 62.791 62.300 0.025 0.000 1.132 134 V CB 0.150 31.821 31.823 -0.253 0.000 0.875 134 V HN 0.719 nan 8.190 nan 0.000 0.468 135 I N -2.724 117.802 120.570 -0.072 0.000 2.969 135 I HA 0.582 4.752 4.170 0.001 0.000 0.307 135 I C -1.161 174.926 176.117 -0.050 0.000 1.149 135 I CA -1.029 60.224 61.300 -0.078 0.000 1.008 135 I CB 2.275 40.183 38.000 -0.154 0.000 1.232 135 I HN -0.242 nan 8.210 nan 0.000 0.435 136 I N 4.453 124.996 120.570 -0.045 0.000 2.428 136 I HA 0.394 4.565 4.170 0.001 0.000 0.289 136 I C 0.014 176.081 176.117 -0.083 0.000 1.019 136 I CA -0.419 60.863 61.300 -0.029 0.000 1.351 136 I CB 1.178 39.171 38.000 -0.011 0.000 1.412 136 I HN 0.514 nan 8.210 nan 0.000 0.513 137 L N 6.383 127.550 121.223 -0.093 0.000 2.334 137 L HA 0.498 4.838 4.340 0.001 0.000 0.275 137 L C 0.173 176.801 176.870 -0.403 0.000 1.036 137 L CA -0.773 53.905 54.840 -0.271 0.000 0.807 137 L CB 1.318 43.197 42.059 -0.300 0.000 1.231 137 L HN 0.617 nan 8.230 nan 0.000 0.438 138 K N 1.021 121.106 120.400 -0.527 0.000 2.350 138 K HA 0.723 5.043 4.320 0.001 0.000 0.241 138 K C -1.628 174.648 176.600 -0.540 0.000 0.994 138 K CA -0.831 55.235 56.287 -0.368 0.000 0.839 138 K CB 1.823 34.244 32.500 -0.133 0.000 1.244 138 K HN 0.276 nan 8.250 nan 0.000 0.443 139 Y N -0.650 119.777 120.300 0.212 0.000 2.665 139 Y HA 0.390 4.941 4.550 0.001 0.000 0.336 139 Y C -0.727 175.241 175.900 0.114 0.000 1.085 139 Y CA -1.133 57.087 58.100 0.199 0.000 1.096 139 Y CB 2.511 40.958 38.460 -0.022 0.000 1.301 139 Y HN 0.633 nan 8.280 nan 0.000 0.493 140 N N 1.055 119.799 118.700 0.073 0.000 2.540 140 N HA 0.524 5.264 4.740 0.001 0.000 0.275 140 N C -1.780 173.745 175.510 0.026 0.000 1.053 140 N CA -0.291 52.689 53.050 -0.116 0.000 0.876 140 N CB 1.216 39.385 38.487 -0.531 0.000 1.284 140 N HN 0.394 nan 8.380 nan 0.000 0.518 141 I N 2.253 122.818 120.570 -0.010 0.000 2.354 141 I HA 0.256 4.426 4.170 0.001 0.000 0.292 141 I C -0.136 176.040 176.117 0.097 0.000 0.989 141 I CA -0.395 60.899 61.300 -0.009 0.000 1.188 141 I CB 1.467 39.366 38.000 -0.169 0.000 1.342 141 I HN 0.323 nan 8.210 nan 0.000 0.457 142 Q N 5.668 125.506 119.800 0.062 0.000 2.387 142 Q HA 0.593 4.934 4.340 0.001 0.000 0.273 142 Q C -1.602 174.587 176.000 0.314 0.000 1.089 142 Q CA -0.841 54.986 55.803 0.042 0.000 0.824 142 Q CB 3.067 31.534 28.738 -0.452 0.000 1.367 142 Q HN 0.570 nan 8.270 nan 0.000 0.443 143 Y N -1.526 118.913 120.300 0.231 0.000 2.625 143 Y HA 0.799 5.350 4.550 0.001 0.000 0.338 143 Y C -1.190 174.738 175.900 0.047 0.000 1.123 143 Y CA -1.375 56.748 58.100 0.038 0.000 1.046 143 Y CB 1.419 39.695 38.460 -0.307 0.000 1.299 143 Y HN 0.723 nan 8.280 nan 0.000 0.464 144 R N -0.954 119.450 120.500 -0.160 0.000 2.709 144 R HA 0.541 4.881 4.340 0.001 0.000 0.270 144 R C -1.587 174.549 176.300 -0.273 0.000 1.038 144 R CA -0.665 55.239 56.100 -0.328 0.000 0.872 144 R CB 0.973 30.814 30.300 -0.765 0.000 1.259 144 R HN 0.904 nan 8.270 nan 0.000 0.473 145 T N -0.746 113.599 114.554 -0.348 0.000 2.918 145 T HA 0.073 4.424 4.350 0.001 0.000 0.302 145 T C 0.937 175.397 174.700 -0.400 0.000 1.045 145 T CA -0.488 61.298 62.100 -0.523 0.000 1.114 145 T CB 1.326 69.925 68.868 -0.448 0.000 0.965 145 T HN 0.805 nan 8.240 nan 0.000 0.540 146 K N 1.163 121.354 120.400 -0.348 0.000 2.520 146 K HA -0.184 4.137 4.320 0.001 0.000 0.197 146 K C 1.299 177.763 176.600 -0.225 0.000 1.044 146 K CA 1.926 58.065 56.287 -0.247 0.000 0.938 146 K CB -0.247 32.148 32.500 -0.176 0.000 0.767 146 K HN 0.823 nan 8.250 nan 0.000 0.481 147 D N -1.578 118.678 120.400 -0.240 0.000 2.479 147 D HA 0.084 4.724 4.640 0.001 0.000 0.221 147 D C 0.290 176.462 176.300 -0.213 0.000 1.104 147 D CA 0.032 53.914 54.000 -0.196 0.000 0.849 147 D CB -0.296 40.408 40.800 -0.159 0.000 1.072 147 D HN 0.136 nan 8.370 nan 0.000 0.502 148 A N 1.096 123.756 122.820 -0.266 0.000 2.425 148 A HA 0.406 4.727 4.320 0.001 0.000 0.242 148 A C 1.482 178.876 177.584 -0.317 0.000 1.077 148 A CA 0.387 52.261 52.037 -0.272 0.000 0.781 148 A CB 0.685 19.506 19.000 -0.299 0.000 1.020 148 A HN 0.240 nan 8.150 nan 0.000 0.494 149 S N 0.324 115.868 115.700 -0.259 0.000 2.441 149 S HA 0.040 4.511 4.470 0.001 0.000 0.224 149 S C 0.971 175.392 174.600 -0.299 0.000 1.043 149 S CA 0.865 58.918 58.200 -0.245 0.000 0.948 149 S CB -0.781 62.328 63.200 -0.151 0.000 0.810 149 S HN 1.220 nan 8.310 nan 0.000 0.504 150 T N -0.935 113.459 114.554 -0.266 0.000 2.918 150 T HA 0.568 4.919 4.350 0.001 0.000 0.283 150 T C -0.841 173.658 174.700 -0.335 0.000 1.001 150 T CA -0.847 61.123 62.100 -0.217 0.000 1.041 150 T CB 0.532 69.331 68.868 -0.114 0.000 1.028 150 T HN 0.461 nan 8.240 nan 0.000 0.511 151 W N 0.803 121.970 121.300 -0.222 0.000 2.496 151 W HA 0.584 5.245 4.660 0.001 0.000 0.327 151 W C 0.271 176.596 176.519 -0.323 0.000 1.086 151 W CA -0.575 56.590 57.345 -0.301 0.000 1.222 151 W CB 1.620 30.877 29.460 -0.338 0.000 1.304 151 W HN 0.654 nan 8.180 nan 0.000 0.547 152 S N 1.497 117.063 115.700 -0.223 0.000 2.651 152 S HA 0.483 4.954 4.470 0.001 0.000 0.291 152 S C -0.906 173.518 174.600 -0.293 0.000 1.141 152 S CA -0.815 57.144 58.200 -0.402 0.000 1.027 152 S CB 1.666 64.327 63.200 -0.898 0.000 1.043 152 S HN 0.492 nan 8.310 nan 0.000 0.530 153 Q N 1.241 120.996 119.800 -0.074 0.000 2.347 153 Q HA 0.524 4.865 4.340 0.001 0.000 0.271 153 Q C -1.426 174.707 176.000 0.222 0.000 1.064 153 Q CA -0.569 55.285 55.803 0.085 0.000 0.800 153 Q CB 1.182 29.939 28.738 0.032 0.000 1.304 153 Q HN 0.643 nan 8.270 nan 0.000 0.438 154 I N 5.126 125.844 120.570 0.248 0.000 2.556 154 I HA 0.165 4.336 4.170 0.001 0.000 0.284 154 I C -1.981 174.193 176.117 0.095 0.000 1.114 154 I CA -1.942 59.465 61.300 0.177 0.000 1.418 154 I CB 0.935 38.941 38.000 0.009 0.000 1.394 154 I HN 0.503 nan 8.210 nan 0.000 0.552 155 P HA -0.040 nan 4.420 nan 0.000 0.256 155 P C -2.038 175.311 177.300 0.081 0.000 1.173 155 P CA -0.547 62.611 63.100 0.098 0.000 0.768 155 P CB 0.031 31.799 31.700 0.113 0.000 0.758 156 P HA -0.218 nan 4.420 nan 0.000 0.220 156 P C 1.274 178.644 177.300 0.116 0.000 1.144 156 P CA 1.241 64.399 63.100 0.098 0.000 0.800 156 P CB -0.207 31.561 31.700 0.115 0.000 0.772 157 E N -0.674 119.589 120.200 0.106 0.000 2.268 157 E HA -0.171 4.180 4.350 0.001 0.000 0.195 157 E C 0.713 177.390 176.600 0.130 0.000 0.995 157 E CA 1.006 57.470 56.400 0.107 0.000 0.836 157 E CB -0.705 29.049 29.700 0.091 0.000 0.763 157 E HN 0.227 nan 8.360 nan 0.000 0.491 158 D N 1.318 121.807 120.400 0.148 0.000 2.349 158 D HA -0.022 4.619 4.640 0.001 0.000 0.215 158 D C 0.548 176.995 176.300 0.245 0.000 1.016 158 D CA 1.161 55.291 54.000 0.217 0.000 0.870 158 D CB 0.742 41.716 40.800 0.291 0.000 0.917 158 D HN 0.317 nan 8.370 nan 0.000 0.524 159 T N -2.661 111.993 114.554 0.166 0.000 3.741 159 T HA 0.571 4.922 4.350 0.001 0.000 0.242 159 T C 0.832 175.709 174.700 0.296 0.000 1.042 159 T CA -0.513 61.719 62.100 0.220 0.000 1.278 159 T CB 0.643 69.546 68.868 0.058 0.000 0.994 159 T HN -0.082 nan 8.240 nan 0.000 0.594 160 A N 1.283 124.236 122.820 0.221 0.000 2.238 160 A HA 0.615 4.936 4.320 0.001 0.000 0.210 160 A C 1.168 178.828 177.584 0.126 0.000 1.179 160 A CA 0.212 52.340 52.037 0.152 0.000 0.827 160 A CB -0.101 18.966 19.000 0.112 0.000 0.856 160 A HN 0.914 nan 8.150 nan 0.000 0.488 161 S N -2.034 113.787 115.700 0.202 0.000 2.618 161 S HA 0.488 4.959 4.470 0.001 0.000 0.277 161 S C -0.355 174.435 174.600 0.318 0.000 1.138 161 S CA -0.473 57.829 58.200 0.170 0.000 0.844 161 S CB 0.571 63.844 63.200 0.122 0.000 1.127 161 S HN 0.086 nan 8.310 nan 0.000 0.474 162 T N 3.111 117.812 114.554 0.245 0.000 2.800 162 T HA 0.257 4.608 4.350 0.001 0.000 0.283 162 T C 0.261 175.155 174.700 0.323 0.000 0.999 162 T CA 0.386 62.693 62.100 0.346 0.000 1.176 162 T CB -0.798 68.183 68.868 0.190 0.000 0.973 162 T HN 0.799 nan 8.240 nan 0.000 0.519 163 R N 0.421 121.155 120.500 0.389 0.000 2.692 163 R HA 0.591 4.932 4.340 0.001 0.000 0.269 163 R C -0.301 175.890 176.300 -0.181 0.000 1.030 163 R CA -0.991 55.164 56.100 0.092 0.000 0.882 163 R CB 0.885 31.256 30.300 0.118 0.000 1.250 163 R HN 0.474 nan 8.270 nan 0.000 0.465 164 S N -1.071 114.269 115.700 -0.600 0.000 2.730 164 S HA 0.236 4.707 4.470 0.001 0.000 0.244 164 S C -0.271 173.338 174.600 -1.651 0.000 1.022 164 S CA 0.097 57.498 58.200 -1.332 0.000 1.014 164 S CB 0.094 62.880 63.200 -0.690 0.000 0.963 164 S HN 0.781 nan 8.310 nan 0.000 0.540 165 S N 0.273 115.250 115.700 -1.205 0.000 2.550 165 S HA 0.818 5.289 4.470 0.001 0.000 0.270 165 S C -1.446 173.057 174.600 -0.162 0.000 1.145 165 S CA -0.806 56.992 58.200 -0.671 0.000 0.852 165 S CB 1.671 64.651 63.200 -0.367 0.000 1.119 165 S HN 0.461 nan 8.310 nan 0.000 0.465 166 F N 0.716 120.604 119.950 -0.103 0.000 2.639 166 F HA 0.483 5.011 4.527 0.001 0.000 0.326 166 F C -1.020 174.759 175.800 -0.035 0.000 1.150 166 F CA -0.077 57.934 58.000 0.017 0.000 1.057 166 F CB 1.896 41.006 39.000 0.183 0.000 1.300 166 F HN 0.710 nan 8.300 nan 0.000 0.486 167 T N 5.748 119.944 114.554 -0.597 0.000 2.727 167 T HA 0.429 4.780 4.350 0.001 0.000 0.298 167 T C -0.475 173.965 174.700 -0.433 0.000 0.942 167 T CA -0.386 61.472 62.100 -0.403 0.000 0.997 167 T CB 0.712 69.378 68.868 -0.337 0.000 0.917 167 T HN 0.325 nan 8.240 nan 0.000 0.487 168 V N 5.465 125.300 119.914 -0.132 0.000 2.408 168 V HA 0.267 4.388 4.120 0.001 0.000 0.267 168 V C 0.316 176.335 176.094 -0.125 0.000 1.047 168 V CA -0.447 61.832 62.300 -0.035 0.000 0.937 168 V CB 0.661 32.488 31.823 0.007 0.000 0.999 168 V HN 0.821 nan 8.190 nan 0.000 0.472 169 Q N 2.136 121.866 119.800 -0.116 0.000 2.486 169 Q HA 0.489 4.830 4.340 0.001 0.000 0.274 169 Q C 0.076 176.024 176.000 -0.086 0.000 1.076 169 Q CA -0.777 54.966 55.803 -0.101 0.000 0.872 169 Q CB 1.065 29.751 28.738 -0.086 0.000 1.383 169 Q HN 0.725 nan 8.270 nan 0.000 0.478 170 D N -0.274 120.096 120.400 -0.050 0.000 2.907 170 D HA -0.154 4.487 4.640 0.001 0.000 0.226 170 D C -1.395 174.899 176.300 -0.009 0.000 1.141 170 D CA 0.555 54.547 54.000 -0.013 0.000 0.779 170 D CB -0.922 39.885 40.800 0.011 0.000 1.095 170 D HN 0.356 nan 8.370 nan 0.000 0.430 171 L N -0.010 121.183 121.223 -0.049 0.000 2.399 171 L HA 0.374 4.714 4.340 0.001 0.000 0.265 171 L C 1.253 178.190 176.870 0.112 0.000 1.089 171 L CA -0.739 54.075 54.840 -0.043 0.000 0.802 171 L CB 0.901 42.793 42.059 -0.278 0.000 1.180 171 L HN -0.138 nan 8.230 nan 0.000 0.454 172 K N 2.709 123.275 120.400 0.278 0.000 2.298 172 K HA 0.277 4.598 4.320 0.001 0.000 0.280 172 K C -2.299 174.427 176.600 0.211 0.000 1.032 172 K CA -1.526 54.898 56.287 0.228 0.000 0.958 172 K CB 0.565 33.199 32.500 0.223 0.000 0.978 172 K HN 0.305 nan 8.250 nan 0.000 0.472 173 P HA 0.037 nan 4.420 nan 0.000 0.274 173 P C -0.471 176.880 177.300 0.085 0.000 1.246 173 P CA -0.263 62.816 63.100 -0.035 0.000 0.795 173 P CB 0.206 31.791 31.700 -0.191 0.000 1.006 174 F N -2.785 117.184 119.950 0.032 0.000 3.027 174 F HA -0.172 4.355 4.527 0.001 0.000 0.276 174 F C 0.108 175.883 175.800 -0.043 0.000 0.967 174 F CA 0.998 58.987 58.000 -0.019 0.000 0.929 174 F CB -2.842 36.150 39.000 -0.014 0.000 0.873 174 F HN 0.178 nan 8.300 nan 0.000 0.787 175 T N -0.814 113.788 114.554 0.079 0.000 2.933 175 T HA 0.413 4.764 4.350 0.001 0.000 0.305 175 T C -0.658 174.000 174.700 -0.069 0.000 1.092 175 T CA -0.910 61.162 62.100 -0.047 0.000 1.008 175 T CB 2.803 71.580 68.868 -0.151 0.000 1.102 175 T HN 0.262 nan 8.240 nan 0.000 0.469 176 E N 1.818 121.920 120.200 -0.163 0.000 2.174 176 E HA 0.433 4.783 4.350 0.001 0.000 0.282 176 E C -1.352 175.121 176.600 -0.213 0.000 0.992 176 E CA -0.517 55.834 56.400 -0.081 0.000 0.803 176 E CB 0.740 30.403 29.700 -0.062 0.000 1.090 176 E HN 0.546 nan 8.360 nan 0.000 0.396 177 Y N 1.912 122.221 120.300 0.015 0.000 2.487 177 Y HA 0.416 4.967 4.550 0.001 0.000 0.337 177 Y C -0.269 175.562 175.900 -0.115 0.000 1.076 177 Y CA -0.781 57.250 58.100 -0.116 0.000 1.115 177 Y CB 1.941 40.296 38.460 -0.175 0.000 1.235 177 Y HN 0.229 nan 8.280 nan 0.000 0.468 178 V N 3.920 123.760 119.914 -0.123 0.000 2.495 178 V HA 0.457 4.577 4.120 0.001 0.000 0.298 178 V C -0.908 175.189 176.094 0.005 0.000 1.031 178 V CA -1.007 61.302 62.300 0.014 0.000 0.871 178 V CB 0.975 32.760 31.823 -0.063 0.000 0.988 178 V HN 0.492 nan 8.190 nan 0.000 0.432 179 F N 3.472 123.633 119.950 0.353 0.000 2.579 179 F HA 0.897 5.425 4.527 0.002 0.000 0.324 179 F C 0.287 176.174 175.800 0.145 0.000 1.058 179 F CA -0.868 57.322 58.000 0.317 0.000 0.944 179 F CB 2.088 41.215 39.000 0.211 0.000 1.245 179 F HN 0.540 nan 8.300 nan 0.000 0.477 180 R N 1.498 122.078 120.500 0.133 0.000 2.680 180 R HA 0.846 5.186 4.340 0.001 0.000 0.269 180 R C -2.260 174.047 176.300 0.012 0.000 1.026 180 R CA -0.858 55.203 56.100 -0.065 0.000 0.889 180 R CB 2.399 32.407 30.300 -0.488 0.000 1.241 180 R HN 0.824 nan 8.270 nan 0.000 0.463 181 I N 1.484 122.130 120.570 0.126 0.000 2.802 181 I HA 0.581 4.751 4.170 0.001 0.000 0.298 181 I C -1.383 174.789 176.117 0.092 0.000 1.176 181 I CA -1.061 60.285 61.300 0.078 0.000 1.025 181 I CB 2.242 40.030 38.000 -0.354 0.000 1.243 181 I HN 0.934 nan 8.210 nan 0.000 0.424 182 R N 5.711 126.174 120.500 -0.063 0.000 2.808 182 R HA 0.872 5.212 4.340 0.001 0.000 0.272 182 R C -1.439 174.902 176.300 0.068 0.000 0.995 182 R CA -0.676 55.299 56.100 -0.207 0.000 0.917 182 R CB 1.643 31.446 30.300 -0.828 0.000 1.217 182 R HN 0.752 nan 8.270 nan 0.000 0.471 183 C N 0.234 119.626 119.300 0.153 0.000 3.236 183 C HA 0.959 5.419 4.460 0.001 0.000 0.312 183 C C -0.370 174.598 174.990 -0.038 0.000 1.374 183 C CA -0.865 58.215 59.018 0.104 0.000 1.455 183 C CB 1.370 29.038 27.740 -0.120 0.000 1.834 183 C HN 1.205 nan 8.230 nan 0.000 0.460 184 M N -0.368 119.003 119.600 -0.382 0.000 3.147 184 M HA 0.526 5.007 4.480 0.001 0.000 0.276 184 M C -1.206 174.814 176.300 -0.467 0.000 1.211 184 M CA -0.634 54.356 55.300 -0.518 0.000 0.820 184 M CB 1.323 33.332 32.600 -0.985 0.000 1.621 184 M HN 0.791 nan 8.290 nan 0.000 0.507 185 K N 1.729 121.901 120.400 -0.380 0.000 2.448 185 K HA -0.016 4.305 4.320 0.001 0.000 0.278 185 K C 1.245 177.682 176.600 -0.272 0.000 1.009 185 K CA 0.558 56.686 56.287 -0.266 0.000 0.995 185 K CB 0.707 33.097 32.500 -0.183 0.000 0.917 185 K HN 0.739 nan 8.250 nan 0.000 0.481 186 E N 3.570 123.659 120.200 -0.185 0.000 2.171 186 E HA -0.254 4.097 4.350 0.001 0.000 0.197 186 E C 0.451 176.989 176.600 -0.104 0.000 0.997 186 E CA 2.080 58.400 56.400 -0.135 0.000 0.810 186 E CB -0.116 29.543 29.700 -0.068 0.000 0.738 186 E HN 0.785 nan 8.360 nan 0.000 0.467 187 D N -0.531 119.818 120.400 -0.085 0.000 2.340 187 D HA 0.109 4.750 4.640 0.001 0.000 0.220 187 D C 1.374 177.611 176.300 -0.105 0.000 1.039 187 D CA 0.818 54.781 54.000 -0.061 0.000 0.866 187 D CB -0.151 40.642 40.800 -0.011 0.000 0.913 187 D HN 0.369 nan 8.370 nan 0.000 0.523 188 G N 0.320 109.009 108.800 -0.185 0.000 2.162 188 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 188 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 188 G C 0.038 174.790 174.900 -0.246 0.000 0.976 188 G CA 0.157 45.107 45.100 -0.249 0.000 0.655 188 G HN 0.455 nan 8.290 nan 0.000 0.533 189 K N 0.740 121.034 120.400 -0.176 0.000 2.266 189 K HA 0.575 4.895 4.320 0.001 0.000 0.274 189 K C 0.750 177.243 176.600 -0.178 0.000 1.090 189 K CA 0.302 56.504 56.287 -0.141 0.000 0.925 189 K CB 1.100 33.595 32.500 -0.008 0.000 1.225 189 K HN 0.916 nan 8.250 nan 0.000 0.458 190 G N 2.064 110.637 108.800 -0.378 0.000 2.334 190 G HA2 0.008 3.969 3.960 0.001 0.000 0.249 190 G HA3 0.008 3.969 3.960 0.001 0.000 0.249 190 G C -2.067 172.367 174.900 -0.778 0.000 1.327 190 G CA -0.880 43.933 45.100 -0.478 0.000 0.979 190 G HN 0.346 nan 8.290 nan 0.000 0.471 191 Y N -1.016 119.159 120.300 -0.207 0.000 2.477 191 Y HA 0.626 5.177 4.550 0.001 0.000 0.347 191 Y C -0.299 175.473 175.900 -0.213 0.000 0.981 191 Y CA -0.749 57.244 58.100 -0.178 0.000 1.033 191 Y CB 1.607 40.012 38.460 -0.092 0.000 1.245 191 Y HN 0.640 nan 8.280 nan 0.000 0.455 192 W N 2.413 123.701 121.300 -0.021 0.000 2.190 192 W HA 0.355 5.015 4.660 0.001 0.000 0.330 192 W C 0.683 177.107 176.519 -0.159 0.000 1.299 192 W CA -0.094 57.161 57.345 -0.149 0.000 1.215 192 W CB 0.832 30.146 29.460 -0.244 0.000 1.147 192 W HN 0.586 nan 8.180 nan 0.000 0.563 193 S N 1.794 117.550 115.700 0.093 0.000 2.617 193 S HA 0.144 4.614 4.470 0.001 0.000 0.259 193 S C 0.024 174.547 174.600 -0.129 0.000 1.301 193 S CA -0.894 57.299 58.200 -0.012 0.000 0.984 193 S CB 0.713 63.908 63.200 -0.008 0.000 0.954 193 S HN 0.413 nan 8.310 nan 0.000 0.572 194 D N -0.033 120.303 120.400 -0.107 0.000 2.360 194 D HA 0.182 4.823 4.640 0.001 0.000 0.242 194 D C -0.315 175.879 176.300 -0.175 0.000 1.184 194 D CA -0.077 53.839 54.000 -0.140 0.000 0.930 194 D CB 0.227 41.012 40.800 -0.026 0.000 1.161 194 D HN 0.658 nan 8.370 nan 0.000 0.447 195 W N 0.798 122.057 121.300 -0.068 0.000 2.181 195 W HA 0.092 4.753 4.660 0.001 0.000 0.335 195 W C 1.386 177.865 176.519 -0.066 0.000 1.310 195 W CA -0.480 56.796 57.345 -0.116 0.000 1.226 195 W CB 0.377 29.723 29.460 -0.190 0.000 1.155 195 W HN 0.198 nan 8.180 nan 0.000 0.565 196 S N 1.617 117.451 115.700 0.223 0.000 2.617 196 S HA 0.151 4.622 4.470 0.001 0.000 0.259 196 S C 0.078 174.763 174.600 0.141 0.000 1.301 196 S CA -0.882 57.404 58.200 0.143 0.000 0.984 196 S CB 0.650 63.910 63.200 0.100 0.000 0.954 196 S HN 0.430 nan 8.310 nan 0.000 0.572 197 E N 1.460 121.737 120.200 0.128 0.000 2.360 197 E HA 0.163 4.513 4.350 0.001 0.000 0.269 197 E C 0.125 176.801 176.600 0.127 0.000 1.022 197 E CA 0.081 56.552 56.400 0.119 0.000 0.887 197 E CB 0.360 30.129 29.700 0.115 0.000 0.990 197 E HN 0.648 nan 8.360 nan 0.000 0.426 198 E N 0.478 120.756 120.200 0.130 0.000 2.404 198 E HA 0.340 4.690 4.350 0.001 0.000 0.261 198 E C -0.545 176.166 176.600 0.185 0.000 1.074 198 E CA -0.118 56.385 56.400 0.170 0.000 0.917 198 E CB 0.795 30.615 29.700 0.200 0.000 0.965 198 E HN 0.479 nan 8.360 nan 0.000 0.433 199 A N 1.739 124.706 122.820 0.245 0.000 2.435 199 A HA 0.637 4.957 4.320 0.001 0.000 0.304 199 A C -0.848 176.932 177.584 0.327 0.000 1.064 199 A CA -0.632 51.549 52.037 0.239 0.000 0.727 199 A CB 1.954 21.081 19.000 0.211 0.000 1.284 199 A HN 0.430 nan 8.150 nan 0.000 0.415 200 S N -0.882 114.974 115.700 0.261 0.000 2.599 200 S HA 0.946 5.417 4.470 0.001 0.000 0.294 200 S C -0.070 174.685 174.600 0.259 0.000 1.094 200 S CA -0.098 58.272 58.200 0.283 0.000 0.931 200 S CB 2.090 65.391 63.200 0.167 0.000 1.093 200 S HN 1.746 nan 8.310 nan 0.000 0.488 201 G N 0.551 109.529 108.800 0.297 0.000 2.646 201 G HA2 0.626 4.586 3.960 0.001 0.000 0.291 201 G HA3 0.626 4.586 3.960 0.001 0.000 0.291 201 G C -1.566 173.462 174.900 0.214 0.000 1.445 201 G CA -0.780 44.459 45.100 0.232 0.000 0.814 201 G HN 0.861 nan 8.290 nan 0.000 0.495 202 I N -1.011 119.626 120.570 0.112 0.000 2.474 202 I HA 0.784 4.954 4.170 0.001 0.000 0.294 202 I C 0.203 176.304 176.117 -0.026 0.000 1.005 202 I CA -0.861 60.448 61.300 0.015 0.000 1.113 202 I CB 2.372 40.284 38.000 -0.147 0.000 1.289 202 I HN 0.525 nan 8.210 nan 0.000 0.436 203 T N 1.844 116.416 114.554 0.030 0.000 2.889 203 T HA 0.482 4.833 4.350 0.001 0.000 0.291 203 T C -0.175 174.430 174.700 -0.158 0.000 0.995 203 T CA -0.228 61.900 62.100 0.046 0.000 1.092 203 T CB 0.853 69.796 68.868 0.125 0.000 0.954 203 T HN 0.506 nan 8.240 nan 0.000 0.506 204 Y N 0.784 121.022 120.300 -0.103 0.000 2.370 204 Y HA 0.389 4.940 4.550 0.001 0.000 0.377 204 Y C 1.172 176.774 175.900 -0.497 0.000 1.371 204 Y CA -0.960 57.026 58.100 -0.189 0.000 1.756 204 Y CB 0.255 38.650 38.460 -0.108 0.000 1.693 204 Y HN 0.657 nan 8.280 nan 0.000 0.595 205 E N 0.409 120.435 120.200 -0.289 0.000 2.404 205 E HA 0.210 4.561 4.350 0.001 0.000 0.261 205 E C -1.122 175.225 176.600 -0.422 0.000 1.074 205 E CA 0.057 56.057 56.400 -0.666 0.000 0.917 205 E CB 0.267 29.956 29.700 -0.019 0.000 0.965 205 E HN 0.303 nan 8.360 nan 0.000 0.433 206 D N 0.796 120.961 120.400 -0.391 0.000 2.381 206 D HA 0.087 4.728 4.640 0.001 0.000 0.245 206 D C 0.192 176.594 176.300 0.171 0.000 1.297 206 D CA -0.423 53.540 54.000 -0.063 0.000 0.931 206 D CB 0.326 41.084 40.800 -0.070 0.000 1.334 206 D HN 0.374 nan 8.370 nan 0.000 0.535 207 R N 2.713 123.310 120.500 0.162 0.000 2.139 207 R HA -0.114 4.226 4.340 0.001 0.000 0.243 207 R C -1.049 175.331 176.300 0.134 0.000 1.145 207 R CA 1.980 58.186 56.100 0.177 0.000 0.976 207 R CB -1.066 29.302 30.300 0.113 0.000 0.866 207 R HN 0.434 nan 8.270 nan 0.000 0.449 208 P HA -0.027 nan 4.420 nan 0.000 0.217 208 P C 1.469 178.824 177.300 0.093 0.000 1.151 208 P CA 2.266 65.412 63.100 0.077 0.000 0.828 208 P CB -0.372 31.360 31.700 0.054 0.000 0.788 209 S N -0.732 115.047 115.700 0.132 0.000 2.461 209 S HA 0.140 4.611 4.470 0.001 0.000 0.228 209 S C 2.224 176.923 174.600 0.166 0.000 1.005 209 S CA 2.113 60.403 58.200 0.151 0.000 0.942 209 S CB -0.712 62.597 63.200 0.181 0.000 0.776 209 S HN 0.478 nan 8.310 nan 0.000 0.514 210 K N 1.176 121.694 120.400 0.197 0.000 2.137 210 K HA 0.126 4.447 4.320 0.001 0.000 0.202 210 K C 1.791 178.408 176.600 0.029 0.000 1.052 210 K CA 1.206 57.538 56.287 0.076 0.000 0.961 210 K CB -0.682 31.851 32.500 0.054 0.000 0.741 210 K HN 0.711 nan 8.250 nan 0.000 0.452 211 E N 0.019 120.250 120.200 0.051 0.000 2.072 211 E HA -0.064 4.286 4.350 0.001 0.000 0.191 211 E C 0.353 176.967 176.600 0.023 0.000 0.985 211 E CA 1.192 57.610 56.400 0.030 0.000 0.801 211 E CB -0.838 28.884 29.700 0.036 0.000 0.750 211 E HN 0.530 nan 8.360 nan 0.000 0.452 212 P HA -0.049 nan 4.420 nan 0.000 0.216 212 P C 1.777 179.088 177.300 0.019 0.000 1.153 212 P CA 2.280 65.397 63.100 0.029 0.000 0.844 212 P CB -0.311 31.412 31.700 0.038 0.000 0.787 213 S N -2.261 113.451 115.700 0.020 0.000 2.387 213 S HA 0.349 4.820 4.470 0.001 0.000 0.226 213 S C 1.231 175.822 174.600 -0.015 0.000 1.026 213 S CA 1.196 59.398 58.200 0.004 0.000 0.972 213 S CB -0.995 62.207 63.200 0.003 0.000 0.814 213 S HN 0.460 nan 8.310 nan 0.000 0.477 214 F N 0.000 119.937 119.950 -0.022 0.000 2.286 214 F HA 0.000 4.528 4.527 0.001 0.000 0.279 214 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 214 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574