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 1k0w_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLEDLKRQVL EANLALPKHN LVTLTWGNVS AVDRERGVFV IKPSGVDYSI DATA SEQUENCE MTADDMVVVS IETGEVVEGA KKPSSDTPTH RLLYQAFPSI GGIVHTHSRH DATA SEQUENCE ATIWAQAGQS IPATGTTHAN YFYGTIPCTR KMTDAEINGE YEWETGNVIV DATA SEQUENCE ETFEKQGIDA AQMPGVLVHS HGPFAWGKNA EDAVHNAIVL EEVAYMGIFC DATA SEQUENCE RQLAPQLPDM QQTLLNKHYL RKH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 L N 1.741 122.961 121.223 -0.006 0.000 2.725 2 L HA 0.435 4.774 4.340 -0.000 0.000 0.270 2 L C 0.403 177.276 176.870 0.004 0.000 1.422 2 L CA -0.491 54.348 54.840 -0.001 0.000 0.770 2 L CB 0.945 43.002 42.059 -0.003 0.000 1.081 2 L HN 0.013 nan 8.230 nan 0.000 0.527 3 E N 0.487 120.690 120.200 0.004 0.000 2.033 3 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 3 E C 1.521 178.128 176.600 0.013 0.000 1.011 3 E CA 2.022 58.426 56.400 0.008 0.000 0.815 3 E CB 0.085 29.789 29.700 0.007 0.000 0.755 3 E HN 0.539 nan 8.360 nan 0.000 0.451 4 D N -0.281 120.127 120.400 0.013 0.000 2.123 4 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 4 D C 1.906 178.219 176.300 0.022 0.000 0.992 4 D CA 0.791 54.801 54.000 0.017 0.000 0.833 4 D CB -0.119 40.690 40.800 0.015 0.000 0.954 4 D HN 0.092 nan 8.370 nan 0.000 0.455 5 L N 0.161 121.397 121.223 0.022 0.000 2.046 5 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 5 L C 2.183 179.076 176.870 0.038 0.000 1.077 5 L CA 1.396 56.255 54.840 0.030 0.000 0.747 5 L CB -0.249 41.826 42.059 0.026 0.000 0.896 5 L HN 0.103 nan 8.230 nan 0.000 0.432 6 K N -0.938 119.480 120.400 0.029 0.000 2.097 6 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 6 K C 2.203 178.826 176.600 0.039 0.000 1.049 6 K CA 0.813 57.119 56.287 0.032 0.000 0.933 6 K CB -0.099 32.413 32.500 0.019 0.000 0.717 6 K HN 0.138 nan 8.250 nan 0.000 0.442 7 R N 1.582 122.102 120.500 0.034 0.000 2.075 7 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 7 R C 2.007 178.334 176.300 0.044 0.000 1.126 7 R CA 1.510 57.631 56.100 0.036 0.000 0.963 7 R CB -0.213 30.104 30.300 0.029 0.000 0.858 7 R HN 0.369 nan 8.270 nan 0.000 0.435 8 Q N -0.433 119.393 119.800 0.044 0.000 2.079 8 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 8 Q C 2.074 178.113 176.000 0.065 0.000 0.974 8 Q CA 1.541 57.373 55.803 0.048 0.000 0.840 8 Q CB -0.009 28.756 28.738 0.044 0.000 0.898 8 Q HN 0.101 nan 8.270 nan 0.000 0.430 9 V N 1.525 121.485 119.914 0.077 0.000 2.515 9 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 9 V C 2.118 178.273 176.094 0.102 0.000 1.058 9 V CA 1.079 63.441 62.300 0.102 0.000 1.064 9 V CB -0.552 31.338 31.823 0.112 0.000 0.675 9 V HN 0.426 nan 8.190 nan 0.000 0.461 10 L N 0.560 121.833 121.223 0.083 0.000 2.005 10 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 10 L C 2.479 179.405 176.870 0.093 0.000 1.072 10 L CA 2.189 57.081 54.840 0.087 0.000 0.744 10 L CB -0.806 41.292 42.059 0.066 0.000 0.895 10 L HN 0.400 nan 8.230 nan 0.000 0.433 11 E N 0.076 120.320 120.200 0.073 0.000 2.118 11 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 11 E C 2.162 178.806 176.600 0.073 0.000 0.992 11 E CA 1.258 57.698 56.400 0.067 0.000 0.804 11 E CB -0.114 29.619 29.700 0.054 0.000 0.741 11 E HN 0.666 nan 8.360 nan 0.000 0.458 12 A N 1.690 124.557 122.820 0.078 0.000 1.898 12 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 12 A C 1.932 179.573 177.584 0.094 0.000 1.181 12 A CA 1.253 53.337 52.037 0.078 0.000 0.620 12 A CB -0.400 18.651 19.000 0.085 0.000 0.819 12 A HN 0.149 nan 8.150 nan 0.000 0.442 13 N N -0.229 118.550 118.700 0.132 0.000 2.120 13 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 13 N C 1.458 177.028 175.510 0.100 0.000 1.024 13 N CA 1.299 54.466 53.050 0.196 0.000 0.852 13 N CB -0.324 38.331 38.487 0.281 0.000 1.003 13 N HN 0.278 nan 8.380 nan 0.000 0.424 14 L N 1.293 122.574 121.223 0.098 0.000 2.265 14 L HA -0.027 4.313 4.340 -0.000 0.000 0.215 14 L C 2.219 179.048 176.870 -0.068 0.000 1.117 14 L CA 0.825 55.674 54.840 0.015 0.000 0.782 14 L CB -0.938 41.160 42.059 0.064 0.000 0.914 14 L HN 0.084 nan 8.230 nan 0.000 0.441 15 A N -1.569 121.254 122.820 0.004 0.000 2.066 15 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 15 A C 2.107 179.732 177.584 0.069 0.000 1.157 15 A CA 0.718 52.806 52.037 0.085 0.000 0.670 15 A CB -0.373 18.724 19.000 0.161 0.000 0.804 15 A HN 0.262 nan 8.150 nan 0.000 0.453 16 L N 0.437 121.612 121.223 -0.080 0.000 1.970 16 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 16 L C -0.264 176.502 176.870 -0.174 0.000 1.071 16 L CA 2.624 57.393 54.840 -0.119 0.000 0.751 16 L CB -1.456 40.492 42.059 -0.184 0.000 0.889 16 L HN 0.265 nan 8.230 nan 0.000 0.432 17 P HA -0.165 nan 4.420 nan 0.000 0.221 17 P C 1.364 178.566 177.300 -0.163 0.000 1.150 17 P CA 1.350 64.290 63.100 -0.267 0.000 0.800 17 P CB 0.029 31.514 31.700 -0.359 0.000 0.787 18 K N -0.586 119.718 120.400 -0.160 0.000 2.097 18 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 18 K C 1.409 177.828 176.600 -0.302 0.000 1.049 18 K CA 1.296 57.457 56.287 -0.211 0.000 0.933 18 K CB -0.517 31.846 32.500 -0.228 0.000 0.717 18 K HN 0.381 nan 8.250 nan 0.000 0.442 19 H N 0.449 119.482 119.070 -0.061 0.000 2.537 19 H HA 0.192 4.748 4.556 -0.000 0.000 0.295 19 H C -0.462 174.844 175.328 -0.036 0.000 1.054 19 H CA -0.263 55.760 56.048 -0.040 0.000 1.156 19 H CB -0.020 29.728 29.762 -0.024 0.000 1.468 19 H HN 0.160 nan 8.280 nan 0.000 0.551 20 N N 0.805 119.509 118.700 0.006 0.000 2.721 20 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 20 N C 0.140 175.676 175.510 0.042 0.000 1.072 20 N CA 0.570 53.624 53.050 0.006 0.000 0.710 20 N CB -1.233 37.258 38.487 0.007 0.000 0.993 20 N HN 0.519 nan 8.380 nan 0.000 0.547 21 L N -1.228 120.020 121.223 0.042 0.000 2.607 21 L HA 0.281 4.621 4.340 -0.000 0.000 0.228 21 L C 0.681 177.590 176.870 0.064 0.000 1.123 21 L CA 0.155 55.030 54.840 0.058 0.000 0.890 21 L CB 0.547 42.634 42.059 0.047 0.000 1.103 21 L HN -0.000 nan 8.230 nan 0.000 0.468 22 V N -1.401 118.532 119.914 0.031 0.000 3.216 22 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 22 V C -0.874 175.194 176.094 -0.043 0.000 1.286 22 V CA -0.377 61.958 62.300 0.057 0.000 1.048 22 V CB 2.836 34.680 31.823 0.035 0.000 1.081 22 V HN 0.043 nan 8.190 nan 0.000 0.442 23 T N 3.206 117.662 114.554 -0.163 0.000 2.906 23 T HA 0.749 5.099 4.350 -0.000 0.000 0.295 23 T C 0.095 174.371 174.700 -0.707 0.000 1.075 23 T CA -0.188 61.631 62.100 -0.468 0.000 1.005 23 T CB 1.682 70.115 68.868 -0.725 0.000 1.136 23 T HN 0.728 nan 8.240 nan 0.000 0.498 24 L N 0.155 121.074 121.223 -0.506 0.000 6.032 24 L HA -0.326 4.014 4.340 -0.000 0.000 0.053 24 L C 1.895 178.667 176.870 -0.162 0.000 2.286 24 L CA 1.860 56.467 54.840 -0.388 0.000 1.682 24 L CB -1.676 40.023 42.059 -0.599 0.000 2.737 24 L HN 0.931 nan 8.230 nan 0.000 0.986 25 T N -3.794 110.667 114.554 -0.155 0.000 3.134 25 T HA 0.188 4.538 4.350 -0.000 0.000 0.260 25 T C 0.032 174.827 174.700 0.160 0.000 1.027 25 T CA -0.526 61.549 62.100 -0.042 0.000 0.913 25 T CB -0.165 68.659 68.868 -0.073 0.000 1.046 25 T HN 0.279 nan 8.240 nan 0.000 0.553 26 W N 2.145 123.474 121.300 0.048 0.000 2.112 26 W HA 0.526 5.186 4.660 -0.000 0.000 0.349 26 W C 1.216 177.743 176.519 0.014 0.000 1.289 26 W CA 0.403 57.713 57.345 -0.057 0.000 1.256 26 W CB -0.837 28.528 29.460 -0.159 0.000 1.148 26 W HN 0.706 nan 8.180 nan 0.000 0.590 27 G N 1.968 110.827 108.800 0.099 0.000 2.712 27 G HA2 0.101 4.061 3.960 -0.000 0.000 0.686 27 G HA3 0.101 4.061 3.960 -0.000 0.000 0.686 27 G C -1.019 173.990 174.900 0.182 0.000 1.321 27 G CA -0.549 44.583 45.100 0.054 0.000 0.813 27 G HN 1.348 nan 8.290 nan 0.000 0.599 28 N N -2.182 116.628 118.700 0.184 0.000 2.815 28 N HA 0.607 5.347 4.740 -0.000 0.000 0.253 28 N C -1.104 174.582 175.510 0.295 0.000 1.202 28 N CA -0.507 52.688 53.050 0.241 0.000 0.925 28 N CB 1.763 40.378 38.487 0.213 0.000 1.622 28 N HN 1.007 nan 8.380 nan 0.000 0.497 29 V N 0.014 120.090 119.914 0.271 0.000 2.769 29 V HA 0.926 5.046 4.120 -0.000 0.000 0.312 29 V C -0.257 176.019 176.094 0.304 0.000 1.061 29 V CA -0.539 61.942 62.300 0.303 0.000 0.931 29 V CB 1.580 33.533 31.823 0.218 0.000 1.010 29 V HN 1.073 nan 8.190 nan 0.000 0.433 30 S N 1.672 117.613 115.700 0.401 0.000 2.618 30 S HA 0.992 5.462 4.470 -0.000 0.000 0.277 30 S C -0.807 174.062 174.600 0.448 0.000 1.138 30 S CA -0.247 58.215 58.200 0.436 0.000 0.844 30 S CB 2.324 65.890 63.200 0.611 0.000 1.127 30 S HN 1.830 nan 8.310 nan 0.000 0.474 31 A N 0.526 123.585 122.820 0.400 0.000 2.549 31 A HA 0.812 5.132 4.320 -0.000 0.000 0.297 31 A C -1.041 176.611 177.584 0.113 0.000 1.061 31 A CA -0.720 51.481 52.037 0.273 0.000 0.690 31 A CB 1.528 20.631 19.000 0.172 0.000 1.287 31 A HN 1.450 nan 8.150 nan 0.000 0.402 32 V N 0.964 120.808 119.914 -0.116 0.000 2.834 32 V HA 0.675 4.795 4.120 -0.000 0.000 0.313 32 V C -1.051 174.977 176.094 -0.109 0.000 1.060 32 V CA -0.357 61.766 62.300 -0.296 0.000 0.989 32 V CB 1.792 33.150 31.823 -0.775 0.000 1.041 32 V HN 0.911 nan 8.190 nan 0.000 0.459 33 D N 4.099 124.451 120.400 -0.081 0.000 2.378 33 D HA 0.317 4.957 4.640 -0.000 0.000 0.265 33 D C 0.982 177.258 176.300 -0.039 0.000 1.229 33 D CA -0.507 53.470 54.000 -0.037 0.000 0.914 33 D CB 0.928 41.719 40.800 -0.015 0.000 1.140 33 D HN 0.462 nan 8.370 nan 0.000 0.516 34 R N 1.619 122.093 120.500 -0.044 0.000 2.096 34 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 34 R C 1.665 177.959 176.300 -0.010 0.000 1.139 34 R CA 1.078 57.160 56.100 -0.029 0.000 0.952 34 R CB -0.348 29.941 30.300 -0.019 0.000 0.854 34 R HN 0.586 nan 8.270 nan 0.000 0.436 35 E N 0.574 120.770 120.200 -0.007 0.000 2.097 35 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 35 E C 1.859 178.459 176.600 -0.001 0.000 1.000 35 E CA 1.092 57.491 56.400 -0.002 0.000 0.804 35 E CB 0.097 29.797 29.700 -0.001 0.000 0.740 35 E HN 0.179 nan 8.360 nan 0.000 0.454 36 R N -0.762 119.736 120.500 -0.004 0.000 2.307 36 R HA 0.006 4.346 4.340 -0.000 0.000 0.199 36 R C 0.920 177.221 176.300 0.001 0.000 1.000 36 R CA 0.668 56.766 56.100 -0.003 0.000 1.023 36 R CB 0.170 30.465 30.300 -0.008 0.000 0.908 36 R HN 0.327 nan 8.270 nan 0.000 0.473 37 G N 1.500 110.303 108.800 0.005 0.000 2.338 37 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.296 37 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.296 37 G C -0.253 174.670 174.900 0.038 0.000 1.040 37 G CA 0.471 45.584 45.100 0.021 0.000 1.004 37 G HN 0.231 nan 8.290 nan 0.000 0.509 38 V N -0.226 119.707 119.914 0.032 0.000 3.216 38 V HA 0.894 5.014 4.120 -0.000 0.000 0.302 38 V C -0.683 175.460 176.094 0.081 0.000 1.286 38 V CA -0.580 61.741 62.300 0.035 0.000 1.048 38 V CB 2.288 34.091 31.823 -0.033 0.000 1.081 38 V HN 1.101 nan 8.190 nan 0.000 0.442 39 F N 1.773 121.679 119.950 -0.074 0.000 2.599 39 F HA 0.925 5.452 4.527 -0.000 0.000 0.311 39 F C -1.157 174.643 175.800 -0.000 0.000 1.076 39 F CA -1.159 56.783 58.000 -0.096 0.000 0.937 39 F CB 1.606 40.507 39.000 -0.165 0.000 1.282 39 F HN 0.175 nan 8.300 nan 0.000 0.460 40 V N 4.005 123.999 119.914 0.133 0.000 2.459 40 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 40 V C -0.375 175.819 176.094 0.168 0.000 1.029 40 V CA -0.658 61.669 62.300 0.045 0.000 0.874 40 V CB 1.445 33.297 31.823 0.048 0.000 0.985 40 V HN 0.903 nan 8.190 nan 0.000 0.438 41 I N 2.793 123.410 120.570 0.079 0.000 2.934 41 I HA 0.488 4.658 4.170 -0.000 0.000 0.306 41 I C 0.052 176.204 176.117 0.058 0.000 1.110 41 I CA -0.966 60.402 61.300 0.113 0.000 1.019 41 I CB 2.043 40.114 38.000 0.117 0.000 1.227 41 I HN 0.634 nan 8.210 nan 0.000 0.434 42 K N 6.022 126.464 120.400 0.071 0.000 2.469 42 K HA 0.215 4.535 4.320 -0.000 0.000 0.274 42 K C -2.437 174.177 176.600 0.022 0.000 0.983 42 K CA -0.860 55.462 56.287 0.059 0.000 0.974 42 K CB 0.517 33.069 32.500 0.088 0.000 0.913 42 K HN 0.276 nan 8.250 nan 0.000 0.493 43 P HA 0.054 nan 4.420 nan 0.000 0.281 43 P C -1.009 176.283 177.300 -0.013 0.000 1.264 43 P CA -0.569 62.527 63.100 -0.007 0.000 0.824 43 P CB 1.453 33.145 31.700 -0.014 0.000 1.092 44 S N -0.642 115.057 115.700 -0.002 0.000 2.585 44 S HA 0.524 4.994 4.470 -0.000 0.000 0.277 44 S C 1.057 175.650 174.600 -0.011 0.000 1.241 44 S CA 0.529 58.732 58.200 0.005 0.000 1.041 44 S CB -0.761 62.456 63.200 0.028 0.000 0.987 44 S HN 0.880 nan 8.310 nan 0.000 0.512 45 G N 1.791 110.582 108.800 -0.016 0.000 2.160 45 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.251 45 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.251 45 G C -0.194 174.680 174.900 -0.044 0.000 1.008 45 G CA 0.270 45.358 45.100 -0.020 0.000 0.724 45 G HN 1.097 nan 8.290 nan 0.000 0.514 46 V N 0.722 120.588 119.914 -0.081 0.000 2.531 46 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 46 V C -0.125 175.866 176.094 -0.172 0.000 1.034 46 V CA -1.356 60.887 62.300 -0.094 0.000 0.865 46 V CB 1.834 33.613 31.823 -0.074 0.000 0.995 46 V HN 0.211 nan 8.190 nan 0.000 0.424 47 D N 2.052 122.375 120.400 -0.128 0.000 2.382 47 D HA 0.103 4.743 4.640 -0.000 0.000 0.240 47 D C 0.618 176.836 176.300 -0.137 0.000 1.146 47 D CA 0.133 54.044 54.000 -0.147 0.000 0.897 47 D CB 0.867 41.637 40.800 -0.049 0.000 1.197 47 D HN 0.527 nan 8.370 nan 0.000 0.432 48 Y N 0.402 120.699 120.300 -0.005 0.000 2.293 48 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 48 Y C 2.512 178.411 175.900 -0.002 0.000 1.137 48 Y CA 1.171 59.271 58.100 -0.000 0.000 1.202 48 Y CB -0.384 38.072 38.460 -0.007 0.000 0.990 48 Y HN 0.316 nan 8.280 nan 0.000 0.537 49 S N -1.205 114.576 115.700 0.134 0.000 2.561 49 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 49 S C 1.297 175.924 174.600 0.045 0.000 0.977 49 S CA 0.731 58.976 58.200 0.074 0.000 0.926 49 S CB -0.254 62.975 63.200 0.048 0.000 0.769 49 S HN 0.290 nan 8.310 nan 0.000 0.533 50 I N -0.100 120.490 120.570 0.034 0.000 4.456 50 I HA 0.362 4.532 4.170 -0.000 0.000 0.329 50 I C 0.723 176.851 176.117 0.019 0.000 1.313 50 I CA -0.116 61.195 61.300 0.018 0.000 1.205 50 I CB -0.834 37.168 38.000 0.003 0.000 1.179 50 I HN 0.370 nan 8.210 nan 0.000 0.419 51 M N 3.103 122.718 119.600 0.026 0.000 2.284 51 M HA 0.033 4.513 4.480 -0.000 0.000 0.351 51 M C 0.327 176.651 176.300 0.039 0.000 1.443 51 M CA 0.832 56.148 55.300 0.028 0.000 1.031 51 M CB 0.218 32.844 32.600 0.044 0.000 1.893 51 M HN 0.352 nan 8.290 nan 0.000 0.456 52 T N 1.700 116.271 114.554 0.028 0.000 2.916 52 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 52 T C 0.804 175.520 174.700 0.028 0.000 1.064 52 T CA -0.497 61.620 62.100 0.028 0.000 1.011 52 T CB 1.593 70.472 68.868 0.019 0.000 1.152 52 T HN 0.668 nan 8.240 nan 0.000 0.510 53 A N 0.572 123.409 122.820 0.028 0.000 1.986 53 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 53 A C 1.869 179.464 177.584 0.017 0.000 1.171 53 A CA 1.834 53.887 52.037 0.026 0.000 0.640 53 A CB -1.090 17.925 19.000 0.024 0.000 0.811 53 A HN 0.882 nan 8.150 nan 0.000 0.451 54 D N 0.095 120.502 120.400 0.012 0.000 2.219 54 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 54 D C 0.995 177.297 176.300 0.003 0.000 0.970 54 D CA 1.045 55.049 54.000 0.005 0.000 0.851 54 D CB -0.297 40.505 40.800 0.004 0.000 0.943 54 D HN 0.393 nan 8.370 nan 0.000 0.488 55 D N -0.196 120.207 120.400 0.006 0.000 2.264 55 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 55 D C 0.873 177.173 176.300 0.001 0.000 0.966 55 D CA 0.310 54.312 54.000 0.002 0.000 0.864 55 D CB 0.028 40.829 40.800 0.002 0.000 0.933 55 D HN 0.156 nan 8.370 nan 0.000 0.499 56 M N 0.713 120.318 119.600 0.008 0.000 2.252 56 M HA 0.067 4.547 4.480 -0.000 0.000 0.333 56 M C 0.155 176.447 176.300 -0.013 0.000 1.111 56 M CA -0.187 55.118 55.300 0.009 0.000 1.140 56 M CB 0.624 33.237 32.600 0.022 0.000 1.538 56 M HN -0.335 nan 8.290 nan 0.000 0.448 57 V N 3.342 123.240 119.914 -0.028 0.000 2.513 57 V HA 0.457 4.577 4.120 -0.000 0.000 0.299 57 V C -0.140 175.885 176.094 -0.116 0.000 1.035 57 V CA -0.938 61.324 62.300 -0.063 0.000 0.889 57 V CB 1.972 33.756 31.823 -0.064 0.000 0.988 57 V HN 0.618 nan 8.190 nan 0.000 0.440 58 V N 5.498 125.334 119.914 -0.129 0.000 2.383 58 V HA 0.479 4.599 4.120 -0.000 0.000 0.275 58 V C -0.057 175.878 176.094 -0.264 0.000 1.036 58 V CA -0.359 61.831 62.300 -0.184 0.000 0.889 58 V CB 1.450 33.206 31.823 -0.111 0.000 0.985 58 V HN 0.621 nan 8.190 nan 0.000 0.459 59 V N 3.415 123.031 119.914 -0.497 0.000 2.715 59 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 59 V C 0.297 176.153 176.094 -0.396 0.000 1.054 59 V CA -0.581 61.404 62.300 -0.525 0.000 0.928 59 V CB 2.238 33.556 31.823 -0.841 0.000 1.007 59 V HN 0.860 nan 8.190 nan 0.000 0.437 60 S N 2.837 118.453 115.700 -0.140 0.000 2.505 60 S HA 0.340 4.810 4.470 -0.000 0.000 0.276 60 S C 1.074 175.771 174.600 0.162 0.000 1.274 60 S CA -0.449 57.752 58.200 0.002 0.000 1.053 60 S CB 0.219 63.424 63.200 0.008 0.000 0.919 60 S HN 0.528 nan 8.310 nan 0.000 0.490 61 I N 3.909 124.621 120.570 0.236 0.000 2.315 61 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 61 I C 2.555 178.803 176.117 0.218 0.000 1.117 61 I CA 1.327 62.822 61.300 0.325 0.000 1.404 61 I CB -0.216 37.913 38.000 0.215 0.000 1.071 61 I HN 0.791 nan 8.210 nan 0.000 0.419 62 E N 0.692 120.972 120.200 0.134 0.000 2.046 62 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 62 E C 2.075 178.721 176.600 0.077 0.000 0.982 62 E CA 1.946 58.403 56.400 0.095 0.000 0.800 62 E CB 0.121 29.855 29.700 0.057 0.000 0.756 62 E HN 0.508 nan 8.360 nan 0.000 0.449 63 T N -3.981 110.610 114.554 0.061 0.000 3.014 63 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 63 T C 1.505 176.221 174.700 0.028 0.000 1.060 63 T CA 0.692 62.806 62.100 0.023 0.000 1.040 63 T CB 0.625 69.496 68.868 0.004 0.000 0.971 63 T HN 0.351 nan 8.240 nan 0.000 0.497 64 G N 0.903 109.759 108.800 0.092 0.000 2.184 64 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 64 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 64 G C -0.117 174.811 174.900 0.047 0.000 0.975 64 G CA 0.341 45.516 45.100 0.124 0.000 0.642 64 G HN 0.766 nan 8.290 nan 0.000 0.536 65 E N -0.124 120.080 120.200 0.007 0.000 2.313 65 E HA 0.543 4.893 4.350 -0.000 0.000 0.272 65 E C 0.635 177.206 176.600 -0.049 0.000 1.038 65 E CA -0.274 56.115 56.400 -0.019 0.000 0.863 65 E CB 1.529 31.217 29.700 -0.020 0.000 1.060 65 E HN 0.695 nan 8.360 nan 0.000 0.402 66 V N 5.468 125.349 119.914 -0.055 0.000 2.529 66 V HA 0.025 4.145 4.120 -0.000 0.000 0.292 66 V C 0.499 176.553 176.094 -0.066 0.000 1.028 66 V CA 0.254 62.506 62.300 -0.079 0.000 1.074 66 V CB 0.904 32.690 31.823 -0.062 0.000 0.958 66 V HN 0.683 nan 8.190 nan 0.000 0.481 67 V N 5.520 125.385 119.914 -0.082 0.000 3.125 67 V HA 0.282 4.402 4.120 -0.000 0.000 0.249 67 V C 0.772 176.835 176.094 -0.051 0.000 1.113 67 V CA 1.225 63.489 62.300 -0.060 0.000 1.106 67 V CB -0.215 31.570 31.823 -0.064 0.000 0.768 67 V HN 0.989 nan 8.190 nan 0.000 0.468 68 E N -1.017 119.148 120.200 -0.059 0.000 2.363 68 E HA 0.521 4.871 4.350 -0.000 0.000 0.281 68 E C -0.666 175.907 176.600 -0.045 0.000 0.953 68 E CA 0.178 56.552 56.400 -0.044 0.000 0.778 68 E CB 2.021 31.698 29.700 -0.039 0.000 1.220 68 E HN 0.275 nan 8.360 nan 0.000 0.431 69 G N 1.054 109.835 108.800 -0.032 0.000 2.316 69 G HA2 0.365 4.325 3.960 -0.000 0.000 0.468 69 G HA3 0.365 4.325 3.960 -0.000 0.000 0.468 69 G C -0.366 174.521 174.900 -0.022 0.000 1.523 69 G CA -0.129 44.954 45.100 -0.028 0.000 0.972 69 G HN 0.703 nan 8.290 nan 0.000 0.667 70 A N 0.235 123.046 122.820 -0.016 0.000 2.390 70 A HA 0.613 4.933 4.320 -0.000 0.000 0.232 70 A C 0.934 178.511 177.584 -0.011 0.000 1.233 70 A CA 0.958 52.987 52.037 -0.012 0.000 0.907 70 A CB 0.172 19.167 19.000 -0.009 0.000 0.967 70 A HN 0.521 nan 8.150 nan 0.000 0.512 71 K N 0.410 120.802 120.400 -0.013 0.000 2.295 71 K HA 0.435 4.755 4.320 -0.000 0.000 0.239 71 K C -0.751 175.842 176.600 -0.011 0.000 0.991 71 K CA -0.980 55.301 56.287 -0.011 0.000 0.845 71 K CB 1.202 33.695 32.500 -0.011 0.000 1.197 71 K HN -0.078 nan 8.250 nan 0.000 0.441 72 K N 2.880 123.277 120.400 -0.005 0.000 2.322 72 K HA 0.207 4.527 4.320 -0.000 0.000 0.283 72 K C -2.303 174.298 176.600 0.002 0.000 1.042 72 K CA -1.785 54.502 56.287 0.000 0.000 0.958 72 K CB 0.544 33.050 32.500 0.010 0.000 0.984 72 K HN 0.444 nan 8.250 nan 0.000 0.473 73 P HA -0.027 nan 4.420 nan 0.000 0.272 73 P C 0.041 177.360 177.300 0.031 0.000 1.240 73 P CA -0.314 62.789 63.100 0.005 0.000 0.791 73 P CB 0.612 32.307 31.700 -0.008 0.000 0.978 74 S N 0.501 116.222 115.700 0.035 0.000 2.558 74 S HA -0.028 4.442 4.470 -0.000 0.000 0.287 74 S C 1.661 176.319 174.600 0.097 0.000 1.321 74 S CA 0.274 58.511 58.200 0.062 0.000 1.048 74 S CB -0.331 62.902 63.200 0.054 0.000 0.844 74 S HN 0.514 nan 8.310 nan 0.000 0.512 75 S N 2.399 118.170 115.700 0.120 0.000 2.474 75 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 75 S C 0.808 175.519 174.600 0.184 0.000 0.997 75 S CA 0.859 59.145 58.200 0.142 0.000 0.949 75 S CB -0.223 63.065 63.200 0.146 0.000 0.766 75 S HN 0.782 nan 8.310 nan 0.000 0.517 76 D N 1.418 121.948 120.400 0.216 0.000 2.349 76 D HA 0.102 4.742 4.640 -0.000 0.000 0.224 76 D C 1.396 177.887 176.300 0.318 0.000 1.029 76 D CA 0.418 54.596 54.000 0.296 0.000 0.879 76 D CB -0.340 40.719 40.800 0.431 0.000 0.906 76 D HN 0.374 nan 8.370 nan 0.000 0.528 77 T N 1.400 116.085 114.554 0.218 0.000 2.653 77 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 77 T C -0.774 174.141 174.700 0.358 0.000 1.035 77 T CA 1.234 63.498 62.100 0.274 0.000 1.154 77 T CB -0.947 68.064 68.868 0.239 0.000 0.862 77 T HN 0.243 nan 8.240 nan 0.000 0.441 78 P HA -0.032 nan 4.420 nan 0.000 0.218 78 P C 1.546 178.979 177.300 0.220 0.000 1.148 78 P CA 1.143 64.486 63.100 0.405 0.000 0.822 78 P CB -0.232 31.714 31.700 0.410 0.000 0.784 79 T N -1.915 112.692 114.554 0.089 0.000 2.777 79 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 79 T C 1.604 176.140 174.700 -0.273 0.000 1.040 79 T CA 1.161 63.149 62.100 -0.187 0.000 1.141 79 T CB -0.974 67.771 68.868 -0.205 0.000 0.868 79 T HN 0.313 nan 8.240 nan 0.000 0.444 80 H N 0.844 119.791 119.070 -0.204 0.000 2.293 80 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 80 H C 2.744 177.704 175.328 -0.613 0.000 1.082 80 H CA 1.555 57.357 56.048 -0.410 0.000 1.308 80 H CB -0.075 29.554 29.762 -0.221 0.000 1.375 80 H HN 0.199 nan 8.280 nan 0.000 0.495 81 R N 0.968 121.331 120.500 -0.228 0.000 2.096 81 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 81 R C 2.427 178.621 176.300 -0.177 0.000 1.139 81 R CA 1.207 57.236 56.100 -0.118 0.000 0.952 81 R CB -0.342 30.176 30.300 0.364 0.000 0.854 81 R HN 0.219 nan 8.270 nan 0.000 0.436 82 L N 1.353 122.341 121.223 -0.393 0.000 2.012 82 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 82 L C 2.155 178.603 176.870 -0.704 0.000 1.073 82 L CA 1.739 56.117 54.840 -0.771 0.000 0.748 82 L CB -0.853 40.423 42.059 -1.306 0.000 0.891 82 L HN 0.366 nan 8.230 nan 0.000 0.431 83 L N -1.574 119.192 121.223 -0.762 0.000 2.083 83 L HA -0.268 4.072 4.340 -0.000 0.000 0.209 83 L C 2.603 179.037 176.870 -0.726 0.000 1.083 83 L CA 1.064 55.348 54.840 -0.927 0.000 0.752 83 L CB -0.790 40.722 42.059 -0.911 0.000 0.899 83 L HN 0.196 nan 8.230 nan 0.000 0.433 84 Y N 0.473 120.499 120.300 -0.456 0.000 2.224 84 Y HA -0.236 4.314 4.550 -0.000 0.000 0.289 84 Y C 2.769 178.513 175.900 -0.259 0.000 1.146 84 Y CA 1.037 58.949 58.100 -0.314 0.000 1.182 84 Y CB -0.556 37.728 38.460 -0.293 0.000 0.983 84 Y HN 0.245 nan 8.280 nan 0.000 0.524 85 Q N -0.943 118.777 119.800 -0.133 0.000 2.079 85 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 85 Q C 2.503 178.376 176.000 -0.212 0.000 0.974 85 Q CA 1.279 57.010 55.803 -0.120 0.000 0.840 85 Q CB -0.280 28.406 28.738 -0.087 0.000 0.898 85 Q HN 0.473 nan 8.270 nan 0.000 0.430 86 A N 0.287 122.843 122.820 -0.440 0.000 1.970 86 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 86 A C 0.289 177.641 177.584 -0.387 0.000 1.170 86 A CA 0.645 52.353 52.037 -0.548 0.000 0.645 86 A CB 0.165 18.583 19.000 -0.969 0.000 0.816 86 A HN 0.218 nan 8.150 nan 0.000 0.447 87 F N -0.610 119.167 119.950 -0.287 0.000 2.363 87 F HA 0.399 4.926 4.527 -0.000 0.000 0.366 87 F C -2.075 173.630 175.800 -0.159 0.000 1.083 87 F CA -3.141 54.694 58.000 -0.275 0.000 1.176 87 F CB 0.809 39.507 39.000 -0.504 0.000 1.432 87 F HN 0.016 nan 8.300 nan 0.000 0.482 88 P HA -0.200 nan 4.420 nan 0.000 0.218 88 P C 1.653 178.991 177.300 0.063 0.000 1.146 88 P CA 1.730 64.863 63.100 0.056 0.000 0.813 88 P CB 0.214 31.939 31.700 0.043 0.000 0.778 89 S N -0.802 114.937 115.700 0.066 0.000 2.489 89 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 89 S C 1.017 175.669 174.600 0.088 0.000 0.995 89 S CA -0.257 57.982 58.200 0.066 0.000 0.934 89 S CB -1.326 61.911 63.200 0.061 0.000 0.771 89 S HN 0.247 nan 8.310 nan 0.000 0.522 90 I N -0.881 119.743 120.570 0.090 0.000 2.575 90 I HA 0.707 4.877 4.170 -0.000 0.000 0.285 90 I C 1.012 177.263 176.117 0.222 0.000 1.085 90 I CA -0.341 61.043 61.300 0.140 0.000 1.403 90 I CB 1.051 39.059 38.000 0.015 0.000 1.409 90 I HN 0.067 nan 8.210 nan 0.000 0.557 91 G N 3.801 112.741 108.800 0.234 0.000 2.944 91 G HA2 0.547 4.507 3.960 -0.000 0.000 0.223 91 G HA3 0.547 4.507 3.960 -0.000 0.000 0.223 91 G C 0.315 175.394 174.900 0.298 0.000 1.071 91 G CA 0.216 45.440 45.100 0.206 0.000 0.806 91 G HN 1.013 nan 8.290 nan 0.000 0.538 92 G N -0.216 108.799 108.800 0.359 0.000 2.696 92 G HA2 0.588 4.548 3.960 -0.000 0.000 0.295 92 G HA3 0.588 4.548 3.960 -0.000 0.000 0.295 92 G C -1.712 173.381 174.900 0.322 0.000 1.398 92 G CA -0.632 44.682 45.100 0.357 0.000 0.920 92 G HN 0.113 nan 8.290 nan 0.000 0.492 93 I N 0.717 121.463 120.570 0.292 0.000 2.569 93 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 93 I C -0.798 175.468 176.117 0.247 0.000 1.088 93 I CA -1.106 60.306 61.300 0.187 0.000 1.047 93 I CB 2.572 40.468 38.000 -0.174 0.000 1.237 93 I HN 0.168 nan 8.210 nan 0.000 0.421 94 V N 4.527 124.574 119.914 0.222 0.000 2.487 94 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 94 V C -1.016 175.155 176.094 0.128 0.000 1.028 94 V CA -0.621 61.795 62.300 0.192 0.000 0.860 94 V CB 1.822 33.721 31.823 0.126 0.000 0.991 94 V HN 0.655 nan 8.190 nan 0.000 0.427 95 H N 3.195 122.241 119.070 -0.040 0.000 2.547 95 H HA 0.806 5.362 4.556 -0.000 0.000 0.342 95 H C -0.217 175.008 175.328 -0.171 0.000 1.048 95 H CA 0.086 55.907 56.048 -0.378 0.000 1.204 95 H CB 1.769 31.182 29.762 -0.583 0.000 1.493 95 H HN 0.847 nan 8.280 nan 0.000 0.511 96 T N 0.818 115.053 114.554 -0.532 0.000 2.778 96 T HA 0.340 4.690 4.350 -0.000 0.000 0.293 96 T C -0.386 174.216 174.700 -0.164 0.000 1.144 96 T CA -0.875 61.023 62.100 -0.337 0.000 1.010 96 T CB 1.325 70.147 68.868 -0.077 0.000 1.325 96 T HN 0.800 nan 8.240 nan 0.000 0.515 97 H N 0.748 119.734 119.070 -0.141 0.000 2.587 97 H HA 0.378 4.934 4.556 -0.000 0.000 0.245 97 H C 0.384 175.740 175.328 0.048 0.000 1.238 97 H CA -0.742 55.276 56.048 -0.051 0.000 0.963 97 H CB 0.327 30.071 29.762 -0.030 0.000 1.904 97 H HN 0.779 nan 8.280 nan 0.000 0.584 98 S N 0.255 116.032 115.700 0.128 0.000 2.563 98 S HA -0.040 4.430 4.470 -0.000 0.000 0.294 98 S C 1.387 176.039 174.600 0.087 0.000 1.279 98 S CA -0.418 57.849 58.200 0.113 0.000 1.069 98 S CB 1.489 64.743 63.200 0.090 0.000 0.828 98 S HN 0.513 nan 8.310 nan 0.000 0.497 99 R N 2.075 122.603 120.500 0.047 0.000 2.136 99 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 99 R C 1.957 178.127 176.300 -0.217 0.000 1.131 99 R CA 2.703 58.731 56.100 -0.119 0.000 0.937 99 R CB -0.722 29.419 30.300 -0.266 0.000 0.863 99 R HN 0.877 nan 8.270 nan 0.000 0.435 100 H N -0.983 118.198 119.070 0.184 0.000 2.395 100 H HA 0.121 4.677 4.556 -0.000 0.000 0.299 100 H C 1.905 177.389 175.328 0.260 0.000 1.070 100 H CA 1.066 57.250 56.048 0.226 0.000 1.356 100 H CB -0.117 29.835 29.762 0.317 0.000 1.401 100 H HN 0.336 nan 8.280 nan 0.000 0.524 101 A N 0.246 123.204 122.820 0.230 0.000 1.933 101 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 101 A C 2.260 179.923 177.584 0.130 0.000 1.175 101 A CA 1.979 54.098 52.037 0.137 0.000 0.628 101 A CB -0.869 18.151 19.000 0.033 0.000 0.814 101 A HN 0.407 nan 8.150 nan 0.000 0.444 102 T N 0.155 114.751 114.554 0.070 0.000 2.867 102 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 102 T C 1.749 176.454 174.700 0.008 0.000 1.057 102 T CA 1.286 63.389 62.100 0.005 0.000 1.136 102 T CB -0.353 68.487 68.868 -0.047 0.000 0.874 102 T HN 0.418 nan 8.240 nan 0.000 0.466 103 I N -0.603 119.978 120.570 0.019 0.000 2.226 103 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 103 I C 2.135 178.211 176.117 -0.067 0.000 1.100 103 I CA 1.376 62.644 61.300 -0.054 0.000 1.374 103 I CB -0.210 37.735 38.000 -0.092 0.000 1.057 103 I HN 0.328 nan 8.210 nan 0.000 0.413 104 W N 0.489 121.740 121.300 -0.083 0.000 2.381 104 W HA -0.119 4.541 4.660 -0.000 0.000 0.301 104 W C 2.737 179.183 176.519 -0.121 0.000 1.205 104 W CA 1.408 58.694 57.345 -0.098 0.000 1.285 104 W CB -0.575 28.832 29.460 -0.088 0.000 1.133 104 W HN 0.058 nan 8.180 nan 0.000 0.521 105 A N -0.074 122.817 122.820 0.118 0.000 1.902 105 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 105 A C 1.864 179.383 177.584 -0.109 0.000 1.181 105 A CA 1.876 53.918 52.037 0.008 0.000 0.623 105 A CB -0.833 18.183 19.000 0.027 0.000 0.818 105 A HN 0.429 nan 8.150 nan 0.000 0.443 106 Q N -0.941 118.808 119.800 -0.085 0.000 2.167 106 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 106 Q C 2.226 178.130 176.000 -0.160 0.000 0.970 106 Q CA 1.137 56.875 55.803 -0.108 0.000 0.855 106 Q CB -0.306 28.387 28.738 -0.075 0.000 0.911 106 Q HN 0.684 nan 8.270 nan 0.000 0.438 107 A N 0.253 122.973 122.820 -0.167 0.000 2.168 107 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 107 A C 1.511 178.982 177.584 -0.187 0.000 1.152 107 A CA 0.840 52.769 52.037 -0.179 0.000 0.716 107 A CB -0.520 18.328 19.000 -0.253 0.000 0.794 107 A HN 0.459 nan 8.150 nan 0.000 0.465 108 G N -0.987 107.628 108.800 -0.309 0.000 2.221 108 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.265 108 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.265 108 G C -0.134 174.721 174.900 -0.076 0.000 1.041 108 G CA 0.545 45.380 45.100 -0.441 0.000 0.807 108 G HN 0.672 nan 8.290 nan 0.000 0.502 109 Q N -0.365 119.456 119.800 0.035 0.000 2.377 109 Q HA 0.626 4.966 4.340 -0.000 0.000 0.271 109 Q C -0.123 176.046 176.000 0.281 0.000 1.077 109 Q CA -0.643 55.264 55.803 0.173 0.000 0.820 109 Q CB 1.892 30.744 28.738 0.190 0.000 1.347 109 Q HN 0.228 nan 8.270 nan 0.000 0.444 110 S N 1.358 117.153 115.700 0.158 0.000 2.601 110 S HA 0.385 4.855 4.470 -0.000 0.000 0.271 110 S C 0.037 174.557 174.600 -0.134 0.000 1.305 110 S CA -0.490 57.713 58.200 0.006 0.000 1.022 110 S CB 0.389 63.566 63.200 -0.038 0.000 0.940 110 S HN 0.373 nan 8.310 nan 0.000 0.525 111 I N 4.775 125.076 120.570 -0.448 0.000 2.312 111 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 111 I C -1.994 173.908 176.117 -0.359 0.000 1.031 111 I CA -2.142 58.663 61.300 -0.825 0.000 1.293 111 I CB 0.958 38.357 38.000 -1.003 0.000 1.403 111 I HN 0.324 nan 8.210 nan 0.000 0.484 112 P HA 0.173 nan 4.420 nan 0.000 0.277 112 P C -0.763 176.365 177.300 -0.287 0.000 1.240 112 P CA -0.496 62.490 63.100 -0.189 0.000 0.798 112 P CB 1.294 32.934 31.700 -0.101 0.000 0.979 113 A N 2.241 124.779 122.820 -0.469 0.000 2.350 113 A HA 0.412 4.732 4.320 -0.000 0.000 0.293 113 A C 1.071 178.438 177.584 -0.362 0.000 1.231 113 A CA 0.052 51.593 52.037 -0.827 0.000 0.883 113 A CB -0.698 17.815 19.000 -0.811 0.000 1.133 113 A HN 0.617 nan 8.150 nan 0.000 0.533 114 T N -0.426 113.983 114.554 -0.240 0.000 3.111 114 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 114 T C 0.505 175.169 174.700 -0.061 0.000 0.983 114 T CA 0.341 62.377 62.100 -0.107 0.000 0.900 114 T CB 0.118 68.956 68.868 -0.051 0.000 1.132 114 T HN 1.303 nan 8.240 nan 0.000 0.531 115 G N 0.470 109.231 108.800 -0.064 0.000 2.692 115 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 115 G C 0.581 175.459 174.900 -0.037 0.000 1.423 115 G CA -0.018 45.068 45.100 -0.024 0.000 0.843 115 G HN 0.097 nan 8.290 nan 0.000 0.486 116 T N -2.426 112.058 114.554 -0.117 0.000 2.867 116 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 116 T C 2.192 176.833 174.700 -0.098 0.000 1.057 116 T CA 2.344 64.252 62.100 -0.320 0.000 1.136 116 T CB -0.506 67.926 68.868 -0.727 0.000 0.874 116 T HN 0.364 nan 8.240 nan 0.000 0.466 117 T N 1.132 115.704 114.554 0.031 0.000 2.635 117 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 117 T C 1.626 176.516 174.700 0.317 0.000 1.040 117 T CA 1.965 64.162 62.100 0.161 0.000 1.156 117 T CB -0.689 68.254 68.868 0.124 0.000 0.863 117 T HN 0.796 nan 8.240 nan 0.000 0.430 118 H N 0.761 119.927 119.070 0.160 0.000 2.321 118 H HA 0.015 4.571 4.556 -0.000 0.000 0.300 118 H C 2.331 177.856 175.328 0.328 0.000 1.087 118 H CA 1.190 57.383 56.048 0.242 0.000 1.319 118 H CB -0.239 29.571 29.762 0.081 0.000 1.379 118 H HN 0.343 nan 8.280 nan 0.000 0.501 119 A N 0.606 123.679 122.820 0.422 0.000 2.024 119 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 119 A C 1.973 179.807 177.584 0.416 0.000 1.164 119 A CA 1.591 53.855 52.037 0.379 0.000 0.643 119 A CB -0.299 18.828 19.000 0.212 0.000 0.806 119 A HN 0.559 nan 8.150 nan 0.000 0.451 120 N N -1.834 117.052 118.700 0.311 0.000 2.494 120 N HA -0.023 4.717 4.740 -0.000 0.000 0.182 120 N C 0.436 175.861 175.510 -0.142 0.000 1.076 120 N CA 1.081 54.185 53.050 0.091 0.000 0.908 120 N CB -0.153 38.318 38.487 -0.026 0.000 0.967 120 N HN 0.712 nan 8.380 nan 0.000 0.449 121 Y N -1.993 118.429 120.300 0.204 0.000 2.441 121 Y HA 0.328 4.878 4.550 -0.000 0.000 0.266 121 Y C -0.378 175.293 175.900 -0.382 0.000 1.093 121 Y CA -0.363 57.676 58.100 -0.101 0.000 1.246 121 Y CB 0.582 38.819 38.460 -0.372 0.000 1.262 121 Y HN -0.205 nan 8.280 nan 0.000 0.518 122 F N -0.605 119.546 119.950 0.334 0.000 2.539 122 F HA 0.283 4.809 4.527 -0.000 0.000 0.328 122 F C -0.673 175.186 175.800 0.097 0.000 1.148 122 F CA -1.503 56.568 58.000 0.118 0.000 0.940 122 F CB 0.749 39.686 39.000 -0.104 0.000 1.194 122 F HN -0.177 nan 8.300 nan 0.000 0.438 123 Y N 3.627 123.692 120.300 -0.390 0.000 2.603 123 Y HA 0.492 5.042 4.550 -0.000 0.000 0.341 123 Y C 0.580 176.345 175.900 -0.224 0.000 1.272 123 Y CA 0.252 57.993 58.100 -0.599 0.000 1.891 123 Y CB -0.512 37.190 38.460 -1.263 0.000 1.910 123 Y HN 0.777 nan 8.280 nan 0.000 0.432 124 G N 1.170 109.891 108.800 -0.132 0.000 2.352 124 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.324 124 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.324 124 G C -0.662 174.211 174.900 -0.044 0.000 1.249 124 G CA -0.686 44.285 45.100 -0.215 0.000 1.053 124 G HN 0.307 nan 8.290 nan 0.000 0.492 125 T N 0.978 115.453 114.554 -0.131 0.000 2.902 125 T HA 0.406 4.756 4.350 -0.000 0.000 0.301 125 T C 0.944 175.575 174.700 -0.114 0.000 1.012 125 T CA 0.448 62.483 62.100 -0.110 0.000 1.151 125 T CB 0.235 69.018 68.868 -0.142 0.000 0.946 125 T HN 0.531 nan 8.240 nan 0.000 0.542 126 I N 7.309 127.786 120.570 -0.155 0.000 2.379 126 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 126 I C -1.636 174.354 176.117 -0.211 0.000 1.063 126 I CA -2.218 58.924 61.300 -0.265 0.000 1.351 126 I CB 0.753 38.435 38.000 -0.530 0.000 1.410 126 I HN 0.361 nan 8.210 nan 0.000 0.505 127 P HA 0.027 nan 4.420 nan 0.000 0.275 127 P C -0.846 176.439 177.300 -0.025 0.000 1.228 127 P CA -0.415 62.614 63.100 -0.118 0.000 0.786 127 P CB 1.488 33.067 31.700 -0.202 0.000 0.927 128 C N 3.673 122.980 119.300 0.012 0.000 2.351 128 C HA 0.538 4.998 4.460 -0.000 0.000 0.326 128 C C 1.000 176.054 174.990 0.106 0.000 1.272 128 C CA 0.039 59.097 59.018 0.066 0.000 1.650 128 C CB 0.170 27.948 27.740 0.063 0.000 2.257 128 C HN 0.794 nan 8.230 nan 0.000 0.505 129 T N 3.610 118.253 114.554 0.148 0.000 2.766 129 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 129 T C 0.402 175.214 174.700 0.188 0.000 1.024 129 T CA -0.408 61.784 62.100 0.153 0.000 1.018 129 T CB 0.390 69.347 68.868 0.149 0.000 1.002 129 T HN 0.950 nan 8.240 nan 0.000 0.532 130 R N 0.685 121.258 120.500 0.122 0.000 2.652 130 R HA 0.431 4.771 4.340 -0.000 0.000 0.271 130 R C -0.006 176.292 176.300 -0.003 0.000 1.129 130 R CA -1.016 55.127 56.100 0.071 0.000 1.200 130 R CB 0.326 30.641 30.300 0.025 0.000 1.146 130 R HN 0.553 nan 8.270 nan 0.000 0.581 131 K N 0.494 120.767 120.400 -0.212 0.000 2.276 131 K HA 0.082 4.402 4.320 -0.000 0.000 0.259 131 K C 0.060 176.616 176.600 -0.073 0.000 1.001 131 K CA 0.062 56.180 56.287 -0.281 0.000 0.927 131 K CB 0.545 32.816 32.500 -0.381 0.000 0.969 131 K HN 0.385 nan 8.250 nan 0.000 0.490 132 M N 1.315 120.909 119.600 -0.010 0.000 2.288 132 M HA 0.078 4.558 4.480 -0.000 0.000 0.334 132 M C 0.641 176.950 176.300 0.015 0.000 1.150 132 M CA -0.405 54.916 55.300 0.036 0.000 1.118 132 M CB 1.332 33.998 32.600 0.110 0.000 1.501 132 M HN 0.711 nan 8.290 nan 0.000 0.462 133 T N -2.631 111.936 114.554 0.022 0.000 2.828 133 T HA 0.133 4.483 4.350 -0.000 0.000 0.290 133 T C 0.620 175.332 174.700 0.019 0.000 1.019 133 T CA -0.827 61.280 62.100 0.012 0.000 1.031 133 T CB 0.699 69.576 68.868 0.014 0.000 1.001 133 T HN 0.584 nan 8.240 nan 0.000 0.531 134 D N 0.833 121.237 120.400 0.007 0.000 2.144 134 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 134 D C 2.318 178.627 176.300 0.014 0.000 0.984 134 D CA 1.536 55.537 54.000 0.002 0.000 0.834 134 D CB -0.634 40.163 40.800 -0.006 0.000 0.955 134 D HN 0.745 nan 8.370 nan 0.000 0.465 135 A N 1.129 123.962 122.820 0.021 0.000 1.902 135 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 135 A C 2.109 179.725 177.584 0.053 0.000 1.181 135 A CA 1.421 53.476 52.037 0.030 0.000 0.623 135 A CB -0.472 18.544 19.000 0.027 0.000 0.818 135 A HN 0.184 nan 8.150 nan 0.000 0.443 136 E N -0.370 119.869 120.200 0.065 0.000 2.047 136 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 136 E C 1.874 178.571 176.600 0.162 0.000 0.987 136 E CA 1.260 57.722 56.400 0.103 0.000 0.799 136 E CB -0.273 29.482 29.700 0.091 0.000 0.752 136 E HN 0.693 nan 8.360 nan 0.000 0.449 137 I N 1.575 122.224 120.570 0.131 0.000 2.315 137 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 137 I C 1.601 177.725 176.117 0.012 0.000 1.117 137 I CA 0.746 62.104 61.300 0.097 0.000 1.404 137 I CB -0.154 37.831 38.000 -0.026 0.000 1.071 137 I HN 0.061 nan 8.210 nan 0.000 0.419 138 N N 0.771 119.482 118.700 0.019 0.000 2.398 138 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 138 N C 0.899 176.433 175.510 0.041 0.000 1.122 138 N CA 0.446 53.500 53.050 0.007 0.000 0.866 138 N CB 0.357 38.842 38.487 -0.003 0.000 0.970 138 N HN 0.359 nan 8.380 nan 0.000 0.462 139 G N 0.401 109.250 108.800 0.081 0.000 3.182 139 G HA2 0.090 4.050 3.960 -0.000 0.000 0.167 139 G HA3 0.090 4.050 3.960 -0.000 0.000 0.167 139 G C -0.045 174.929 174.900 0.124 0.000 1.537 139 G CA -0.184 44.968 45.100 0.086 0.000 1.046 139 G HN -0.028 nan 8.290 nan 0.000 0.580 140 E N 0.850 121.132 120.200 0.138 0.000 1.852 140 E HA 0.133 4.483 4.350 -0.000 0.000 0.276 140 E C 0.513 177.263 176.600 0.250 0.000 1.163 140 E CA -0.609 55.892 56.400 0.167 0.000 1.117 140 E CB 0.219 29.990 29.700 0.118 0.000 1.124 140 E HN 0.452 nan 8.360 nan 0.000 0.458 141 Y N 3.173 123.534 120.300 0.101 0.000 2.002 141 Y HA -0.382 4.168 4.550 -0.000 0.000 0.268 141 Y C 1.539 177.508 175.900 0.115 0.000 1.177 141 Y CA 2.562 60.718 58.100 0.093 0.000 1.111 141 Y CB 0.028 38.531 38.460 0.071 0.000 0.952 141 Y HN 0.316 nan 8.280 nan 0.000 0.491 142 E N -0.504 119.684 120.200 -0.021 0.000 2.085 142 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 142 E C 2.145 178.728 176.600 -0.027 0.000 0.994 142 E CA 1.623 57.954 56.400 -0.115 0.000 0.801 142 E CB -0.885 28.859 29.700 0.074 0.000 0.743 142 E HN 0.738 nan 8.360 nan 0.000 0.453 143 W N 1.246 122.497 121.300 -0.082 0.000 2.381 143 W HA -0.187 4.473 4.660 -0.000 0.000 0.301 143 W C 1.717 178.166 176.519 -0.116 0.000 1.205 143 W CA 1.503 58.797 57.345 -0.086 0.000 1.285 143 W CB 0.061 29.498 29.460 -0.038 0.000 1.133 143 W HN 0.100 nan 8.180 nan 0.000 0.521 144 E N -0.069 120.176 120.200 0.076 0.000 2.150 144 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 144 E C 2.124 178.634 176.600 -0.151 0.000 0.985 144 E CA 2.190 58.583 56.400 -0.012 0.000 0.814 144 E CB -0.517 29.243 29.700 0.101 0.000 0.752 144 E HN 0.002 nan 8.360 nan 0.000 0.466 145 T N -0.799 113.616 114.554 -0.233 0.000 2.788 145 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 145 T C 1.724 176.196 174.700 -0.380 0.000 1.044 145 T CA 1.249 63.175 62.100 -0.291 0.000 1.139 145 T CB -0.622 68.012 68.868 -0.390 0.000 0.867 145 T HN 0.393 nan 8.240 nan 0.000 0.454 146 G N 2.078 110.590 108.800 -0.481 0.000 2.421 146 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 146 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 146 G C 1.662 176.241 174.900 -0.534 0.000 1.171 146 G CA 0.562 45.294 45.100 -0.613 0.000 0.775 146 G HN 0.385 nan 8.290 nan 0.000 0.543 147 N N 0.541 118.952 118.700 -0.483 0.000 2.104 147 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 147 N C 2.342 177.729 175.510 -0.205 0.000 1.024 147 N CA 1.374 54.222 53.050 -0.338 0.000 0.853 147 N CB -0.569 37.783 38.487 -0.224 0.000 1.008 147 N HN 0.199 nan 8.380 nan 0.000 0.424 148 V N 1.621 121.440 119.914 -0.158 0.000 2.490 148 V HA -0.155 3.964 4.120 -0.000 0.000 0.250 148 V C 2.282 178.356 176.094 -0.033 0.000 1.061 148 V CA 1.060 63.319 62.300 -0.068 0.000 1.064 148 V CB -0.368 31.435 31.823 -0.034 0.000 0.670 148 V HN 0.226 nan 8.190 nan 0.000 0.461 149 I N -0.459 120.049 120.570 -0.104 0.000 2.163 149 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 149 I C 2.409 178.566 176.117 0.068 0.000 1.081 149 I CA 1.224 62.516 61.300 -0.013 0.000 1.353 149 I CB -0.365 37.524 38.000 -0.184 0.000 1.054 149 I HN 0.129 nan 8.210 nan 0.000 0.407 150 V N 0.886 120.720 119.914 -0.133 0.000 2.287 150 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 150 V C 2.512 178.654 176.094 0.079 0.000 1.053 150 V CA 2.316 64.556 62.300 -0.099 0.000 1.027 150 V CB -0.733 30.883 31.823 -0.344 0.000 0.646 150 V HN 0.530 nan 8.190 nan 0.000 0.447 151 E N -0.122 120.092 120.200 0.024 0.000 2.118 151 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 151 E C 2.176 178.846 176.600 0.116 0.000 0.992 151 E CA 1.905 58.336 56.400 0.053 0.000 0.804 151 E CB -0.154 29.555 29.700 0.016 0.000 0.741 151 E HN 0.632 nan 8.360 nan 0.000 0.458 152 T N 0.314 114.970 114.554 0.170 0.000 2.746 152 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 152 T C 1.369 176.191 174.700 0.204 0.000 1.039 152 T CA 1.414 63.624 62.100 0.184 0.000 1.142 152 T CB -0.339 68.674 68.868 0.241 0.000 0.866 152 T HN 0.166 nan 8.240 nan 0.000 0.444 153 F N 1.444 121.446 119.950 0.087 0.000 2.163 153 F HA 0.071 4.598 4.527 -0.000 0.000 0.297 153 F C 2.469 178.309 175.800 0.066 0.000 1.094 153 F CA 0.602 58.657 58.000 0.091 0.000 1.290 153 F CB -0.479 38.611 39.000 0.151 0.000 1.017 153 F HN 0.223 nan 8.300 nan 0.000 0.483 154 E N 0.114 120.468 120.200 0.256 0.000 2.047 154 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 154 E C 2.072 178.720 176.600 0.081 0.000 0.987 154 E CA 1.086 57.572 56.400 0.145 0.000 0.799 154 E CB -0.158 29.605 29.700 0.106 0.000 0.752 154 E HN 0.366 nan 8.360 nan 0.000 0.449 155 K N 0.475 120.914 120.400 0.066 0.000 2.217 155 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 155 K C 1.684 178.291 176.600 0.012 0.000 1.051 155 K CA 0.796 57.103 56.287 0.034 0.000 0.952 155 K CB 0.063 32.581 32.500 0.029 0.000 0.736 155 K HN 0.126 nan 8.250 nan 0.000 0.453 156 Q N -0.249 119.550 119.800 -0.002 0.000 2.280 156 Q HA 0.105 4.445 4.340 -0.000 0.000 0.201 156 Q C 0.192 176.160 176.000 -0.054 0.000 0.890 156 Q CA 0.002 55.778 55.803 -0.046 0.000 0.947 156 Q CB 0.971 29.653 28.738 -0.094 0.000 1.081 156 Q HN 0.395 nan 8.270 nan 0.000 0.502 157 G N 2.362 111.154 108.800 -0.013 0.000 2.366 157 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.299 157 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.299 157 G C -0.210 174.675 174.900 -0.024 0.000 1.020 157 G CA 0.333 45.431 45.100 -0.003 0.000 1.026 157 G HN 0.484 nan 8.290 nan 0.000 0.512 158 I N -0.473 120.078 120.570 -0.032 0.000 2.433 158 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 158 I C -0.776 175.405 176.117 0.107 0.000 1.001 158 I CA -1.187 60.069 61.300 -0.073 0.000 1.119 158 I CB 1.463 39.239 38.000 -0.374 0.000 1.289 158 I HN 0.045 nan 8.210 nan 0.000 0.438 159 D N 5.964 126.424 120.400 0.100 0.000 2.316 159 D HA 0.304 4.944 4.640 -0.000 0.000 0.245 159 D C 0.912 177.314 176.300 0.169 0.000 1.171 159 D CA 0.043 54.117 54.000 0.124 0.000 0.856 159 D CB 2.014 42.864 40.800 0.083 0.000 1.090 159 D HN 0.690 nan 8.370 nan 0.000 0.476 160 A N 3.991 126.838 122.820 0.045 0.000 2.032 160 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 160 A C 2.001 179.671 177.584 0.144 0.000 1.165 160 A CA 1.904 53.870 52.037 -0.118 0.000 0.645 160 A CB -0.445 17.740 19.000 -1.357 0.000 0.807 160 A HN 0.644 nan 8.150 nan 0.000 0.453 161 A N -1.313 121.553 122.820 0.076 0.000 2.119 161 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 161 A C 1.916 179.590 177.584 0.150 0.000 1.153 161 A CA 1.291 53.405 52.037 0.128 0.000 0.692 161 A CB -0.227 18.826 19.000 0.090 0.000 0.799 161 A HN 0.663 nan 8.150 nan 0.000 0.458 162 Q N -2.445 117.424 119.800 0.115 0.000 2.281 162 Q HA 0.307 4.647 4.340 -0.000 0.000 0.215 162 Q C -0.268 175.714 176.000 -0.029 0.000 0.867 162 Q CA 0.051 55.861 55.803 0.013 0.000 0.940 162 Q CB 0.670 29.362 28.738 -0.076 0.000 1.111 162 Q HN 0.478 nan 8.270 nan 0.000 0.513 163 M N 1.715 121.391 119.600 0.128 0.000 1.949 163 M HA 0.253 4.733 4.480 -0.000 0.000 0.234 163 M C -2.526 173.865 176.300 0.152 0.000 0.855 163 M CA -2.305 53.107 55.300 0.186 0.000 0.800 163 M CB 1.456 34.171 32.600 0.192 0.000 1.697 163 M HN -0.272 nan 8.290 nan 0.000 0.357 164 P HA 0.268 nan 4.420 nan 0.000 0.271 164 P C 0.054 176.802 177.300 -0.921 0.000 1.535 164 P CA 0.457 63.120 63.100 -0.729 0.000 0.820 164 P CB -0.199 31.255 31.700 -0.411 0.000 1.606 165 G N -1.573 106.853 108.800 -0.623 0.000 2.673 165 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 165 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 165 G C -2.207 172.586 174.900 -0.179 0.000 1.450 165 G CA -0.448 44.389 45.100 -0.437 0.000 0.837 165 G HN 0.067 nan 8.290 nan 0.000 0.505 166 V N 0.372 120.255 119.914 -0.052 0.000 3.167 166 V HA 0.688 4.808 4.120 -0.000 0.000 0.293 166 V C -1.571 174.602 176.094 0.131 0.000 1.379 166 V CA -0.855 61.542 62.300 0.162 0.000 1.019 166 V CB 2.020 34.118 31.823 0.459 0.000 1.115 166 V HN 0.792 nan 8.190 nan 0.000 0.442 167 L N 5.383 126.669 121.223 0.106 0.000 2.313 167 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 167 L C -0.602 176.358 176.870 0.149 0.000 1.013 167 L CA -0.974 53.926 54.840 0.101 0.000 0.816 167 L CB 1.878 43.965 42.059 0.045 0.000 1.236 167 L HN 0.427 nan 8.230 nan 0.000 0.419 168 V N 2.648 122.671 119.914 0.181 0.000 2.406 168 V HA 0.136 4.256 4.120 -0.000 0.000 0.272 168 V C 0.515 176.746 176.094 0.229 0.000 1.043 168 V CA -0.625 61.800 62.300 0.208 0.000 0.915 168 V CB 0.800 32.763 31.823 0.233 0.000 0.988 168 V HN 0.608 nan 8.190 nan 0.000 0.466 169 H N 4.121 123.273 119.070 0.137 0.000 3.173 169 H HA -0.085 4.471 4.556 -0.000 0.000 0.311 169 H C 1.266 176.674 175.328 0.133 0.000 0.972 169 H CA 1.531 57.649 56.048 0.116 0.000 1.384 169 H CB 0.496 30.312 29.762 0.090 0.000 1.349 169 H HN 0.995 nan 8.280 nan 0.000 0.582 170 S N 1.797 117.568 115.700 0.118 0.000 3.358 170 S HA -0.292 4.178 4.470 -0.000 0.000 0.309 170 S C 0.911 175.602 174.600 0.151 0.000 1.247 170 S CA 1.622 59.907 58.200 0.143 0.000 0.961 170 S CB -1.526 61.820 63.200 0.243 0.000 1.074 170 S HN 0.960 nan 8.310 nan 0.000 0.625 171 H N -0.613 118.478 119.070 0.036 0.000 3.022 171 H HA 0.530 5.086 4.556 -0.000 0.000 0.180 171 H C 0.884 176.124 175.328 -0.147 0.000 1.111 171 H CA 0.410 56.459 56.048 0.002 0.000 1.304 171 H CB 0.953 30.805 29.762 0.149 0.000 1.290 171 H HN 0.467 nan 8.280 nan 0.000 0.441 172 G N 0.175 108.965 108.800 -0.017 0.000 2.342 172 G HA2 0.236 4.196 3.960 -0.000 0.000 0.297 172 G HA3 0.236 4.196 3.960 -0.000 0.000 0.297 172 G C -3.122 171.770 174.900 -0.014 0.000 1.313 172 G CA -0.865 44.163 45.100 -0.120 0.000 0.830 172 G HN 0.217 nan 8.290 nan 0.000 0.506 173 P HA 0.662 nan 4.420 nan 0.000 0.284 173 P C -1.494 175.810 177.300 0.007 0.000 1.258 173 P CA -0.359 62.762 63.100 0.036 0.000 0.824 173 P CB 1.500 33.195 31.700 -0.009 0.000 1.038 174 F N 0.696 120.689 119.950 0.071 0.000 2.547 174 F HA 0.629 5.156 4.527 -0.000 0.000 0.316 174 F C 0.197 175.986 175.800 -0.020 0.000 1.121 174 F CA -0.275 57.787 58.000 0.103 0.000 0.911 174 F CB 2.202 41.267 39.000 0.107 0.000 1.179 174 F HN 0.379 nan 8.300 nan 0.000 0.443 175 A N 2.809 125.721 122.820 0.153 0.000 2.527 175 A HA 0.932 5.252 4.320 -0.000 0.000 0.293 175 A C -1.996 175.671 177.584 0.138 0.000 1.117 175 A CA -0.672 51.306 52.037 -0.098 0.000 0.723 175 A CB 1.337 20.312 19.000 -0.041 0.000 1.313 175 A HN 0.887 nan 8.150 nan 0.000 0.411 176 W N -0.956 120.395 121.300 0.084 0.000 2.961 176 W HA 0.839 5.498 4.660 -0.000 0.000 0.368 176 W C -0.070 176.482 176.519 0.055 0.000 1.213 176 W CA -0.525 56.850 57.345 0.050 0.000 1.173 176 W CB 0.538 29.999 29.460 0.002 0.000 1.487 176 W HN 1.482 nan 8.180 nan 0.000 0.585 177 G N -0.413 108.609 108.800 0.370 0.000 2.490 177 G HA2 0.249 4.209 3.960 -0.000 0.000 0.308 177 G HA3 0.249 4.209 3.960 -0.000 0.000 0.308 177 G C -0.341 174.686 174.900 0.211 0.000 1.286 177 G CA -0.726 44.516 45.100 0.237 0.000 0.825 177 G HN 0.479 nan 8.290 nan 0.000 0.479 178 K N -0.207 120.278 120.400 0.143 0.000 2.147 178 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 178 K C 0.707 177.370 176.600 0.105 0.000 1.049 178 K CA 1.791 58.145 56.287 0.112 0.000 0.936 178 K CB -0.178 32.364 32.500 0.070 0.000 0.722 178 K HN 0.579 nan 8.250 nan 0.000 0.446 179 N N -2.562 116.196 118.700 0.097 0.000 3.243 179 N HA 0.335 5.075 4.740 -0.000 0.000 0.280 179 N C 0.150 175.716 175.510 0.094 0.000 1.545 179 N CA -0.212 52.892 53.050 0.089 0.000 0.854 179 N CB 0.492 39.007 38.487 0.047 0.000 1.612 179 N HN -0.171 nan 8.380 nan 0.000 0.577 180 A N -0.006 122.868 122.820 0.091 0.000 1.859 180 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 180 A C 1.867 179.463 177.584 0.020 0.000 1.198 180 A CA 2.260 54.353 52.037 0.093 0.000 0.629 180 A CB -1.351 17.705 19.000 0.094 0.000 0.830 180 A HN 0.878 nan 8.150 nan 0.000 0.446 181 E N -0.487 119.684 120.200 -0.048 0.000 2.058 181 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 181 E C 1.751 178.150 176.600 -0.337 0.000 0.997 181 E CA 1.667 57.948 56.400 -0.198 0.000 0.801 181 E CB -0.282 29.282 29.700 -0.226 0.000 0.746 181 E HN 0.564 nan 8.360 nan 0.000 0.450 182 D N -0.236 120.047 120.400 -0.196 0.000 2.149 182 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 182 D C 1.815 178.110 176.300 -0.009 0.000 0.990 182 D CA 1.720 55.656 54.000 -0.107 0.000 0.839 182 D CB -0.212 40.591 40.800 0.005 0.000 0.948 182 D HN 0.317 nan 8.370 nan 0.000 0.460 183 A N -0.261 122.579 122.820 0.032 0.000 1.902 183 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 183 A C 2.532 180.145 177.584 0.050 0.000 1.181 183 A CA 1.546 53.633 52.037 0.084 0.000 0.623 183 A CB -0.810 18.280 19.000 0.152 0.000 0.818 183 A HN 0.211 nan 8.150 nan 0.000 0.443 184 V N -0.283 119.639 119.914 0.012 0.000 2.343 184 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 184 V C 2.282 178.396 176.094 0.032 0.000 1.051 184 V CA 2.258 64.562 62.300 0.006 0.000 1.036 184 V CB -1.154 30.657 31.823 -0.020 0.000 0.654 184 V HN 0.728 nan 8.190 nan 0.000 0.451 185 H N -0.141 118.880 119.070 -0.081 0.000 2.353 185 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 185 H C 2.326 177.567 175.328 -0.145 0.000 1.090 185 H CA 1.347 57.323 56.048 -0.120 0.000 1.327 185 H CB 0.076 29.811 29.762 -0.045 0.000 1.383 185 H HN 0.401 nan 8.280 nan 0.000 0.508 186 N N 0.705 119.433 118.700 0.047 0.000 2.166 186 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 186 N C 2.024 177.553 175.510 0.032 0.000 1.019 186 N CA 1.029 54.057 53.050 -0.036 0.000 0.856 186 N CB -0.319 38.126 38.487 -0.069 0.000 0.993 186 N HN 0.332 nan 8.380 nan 0.000 0.426 187 A N 1.215 124.048 122.820 0.021 0.000 1.933 187 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 187 A C 2.208 179.785 177.584 -0.011 0.000 1.175 187 A CA 1.190 53.237 52.037 0.017 0.000 0.628 187 A CB -0.554 18.454 19.000 0.014 0.000 0.814 187 A HN 0.394 nan 8.150 nan 0.000 0.444 188 I N -2.132 118.405 120.570 -0.055 0.000 2.353 188 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 188 I C 1.860 177.920 176.117 -0.095 0.000 1.119 188 I CA 1.472 62.724 61.300 -0.080 0.000 1.417 188 I CB -0.686 37.220 38.000 -0.156 0.000 1.078 188 I HN -0.014 nan 8.210 nan 0.000 0.421 189 V N 0.807 120.627 119.914 -0.156 0.000 2.427 189 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 189 V C 2.568 178.639 176.094 -0.038 0.000 1.051 189 V CA 1.730 63.921 62.300 -0.182 0.000 1.048 189 V CB -0.877 30.647 31.823 -0.499 0.000 0.666 189 V HN 0.543 nan 8.190 nan 0.000 0.456 190 L N 0.926 122.165 121.223 0.027 0.000 2.042 190 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 190 L C 2.399 179.185 176.870 -0.141 0.000 1.076 190 L CA 2.442 57.181 54.840 -0.169 0.000 0.749 190 L CB -0.870 41.114 42.059 -0.124 0.000 0.893 190 L HN 0.439 nan 8.230 nan 0.000 0.432 191 E N -0.432 119.747 120.200 -0.035 0.000 2.106 191 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 191 E C 2.092 178.739 176.600 0.079 0.000 0.984 191 E CA 1.312 57.744 56.400 0.053 0.000 0.806 191 E CB -0.149 29.600 29.700 0.081 0.000 0.750 191 E HN 0.523 nan 8.360 nan 0.000 0.458 192 E N -0.374 119.836 120.200 0.017 0.000 2.051 192 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 192 E C 2.095 178.732 176.600 0.063 0.000 0.991 192 E CA 1.634 58.050 56.400 0.027 0.000 0.799 192 E CB -0.229 29.456 29.700 -0.025 0.000 0.748 192 E HN 0.299 nan 8.360 nan 0.000 0.449 193 V N -1.657 118.248 119.914 -0.015 0.000 2.667 193 V HA 0.049 4.169 4.120 -0.000 0.000 0.252 193 V C 2.125 178.185 176.094 -0.056 0.000 1.065 193 V CA 1.425 63.711 62.300 -0.024 0.000 1.083 193 V CB -0.681 31.080 31.823 -0.104 0.000 0.692 193 V HN 0.243 nan 8.190 nan 0.000 0.468 194 A N -0.190 122.576 122.820 -0.090 0.000 1.898 194 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 194 A C 2.171 179.934 177.584 0.298 0.000 1.181 194 A CA 1.896 53.896 52.037 -0.061 0.000 0.620 194 A CB -0.929 18.079 19.000 0.014 0.000 0.819 194 A HN 0.747 nan 8.150 nan 0.000 0.442 195 Y N 0.193 120.567 120.300 0.123 0.000 2.163 195 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 195 Y C 2.327 178.308 175.900 0.135 0.000 1.136 195 Y CA 2.211 60.320 58.100 0.014 0.000 1.147 195 Y CB -0.271 38.034 38.460 -0.258 0.000 0.987 195 Y HN 0.256 nan 8.280 nan 0.000 0.509 196 M N -0.633 119.126 119.600 0.264 0.000 2.229 196 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 196 M C 2.342 178.720 176.300 0.130 0.000 1.063 196 M CA 1.392 56.817 55.300 0.209 0.000 1.114 196 M CB -0.690 32.028 32.600 0.197 0.000 1.387 196 M HN 0.463 nan 8.290 nan 0.000 0.420 197 G N 0.691 109.578 108.800 0.146 0.000 2.422 197 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 197 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 197 G C 1.493 176.555 174.900 0.269 0.000 1.140 197 G CA 0.468 45.700 45.100 0.219 0.000 0.775 197 G HN 0.370 nan 8.290 nan 0.000 0.545 198 I N -0.325 120.304 120.570 0.098 0.000 2.142 198 I HA -0.112 4.058 4.170 -0.000 0.000 0.240 198 I C 2.231 178.031 176.117 -0.528 0.000 1.078 198 I CA 1.048 62.124 61.300 -0.372 0.000 1.343 198 I CB -0.175 37.347 38.000 -0.796 0.000 1.046 198 I HN 0.096 nan 8.210 nan 0.000 0.405 199 F N 0.369 120.243 119.950 -0.125 0.000 2.512 199 F HA -0.086 4.441 4.527 -0.000 0.000 0.296 199 F C 2.645 178.420 175.800 -0.042 0.000 1.110 199 F CA 0.587 58.522 58.000 -0.110 0.000 1.446 199 F CB -0.948 37.950 39.000 -0.169 0.000 1.092 199 F HN 0.303 nan 8.300 nan 0.000 0.554 200 C N 0.043 119.407 119.300 0.107 0.000 2.464 200 C HA 0.018 4.478 4.460 -0.000 0.000 0.278 200 C C 2.720 177.740 174.990 0.049 0.000 1.375 200 C CA 0.238 59.306 59.018 0.083 0.000 1.761 200 C CB -1.320 26.465 27.740 0.076 0.000 1.944 200 C HN 0.520 nan 8.230 nan 0.000 0.509 201 R N 1.066 121.583 120.500 0.029 0.000 2.092 201 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 201 R C 2.507 178.797 176.300 -0.016 0.000 1.119 201 R CA 1.770 57.873 56.100 0.005 0.000 0.970 201 R CB -0.590 29.701 30.300 -0.015 0.000 0.864 201 R HN 0.759 nan 8.270 nan 0.000 0.440 202 Q N 0.531 120.316 119.800 -0.025 0.000 2.084 202 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 202 Q C 2.140 178.156 176.000 0.028 0.000 0.978 202 Q CA 1.605 57.406 55.803 -0.003 0.000 0.844 202 Q CB -0.030 28.733 28.738 0.042 0.000 0.898 202 Q HN 0.438 nan 8.270 nan 0.000 0.426 203 L N -0.402 120.850 121.223 0.049 0.000 2.109 203 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 203 L C 0.760 177.645 176.870 0.024 0.000 1.086 203 L CA 0.684 55.548 54.840 0.041 0.000 0.760 203 L CB 0.008 42.097 42.059 0.050 0.000 0.910 203 L HN 0.162 nan 8.230 nan 0.000 0.437 204 A N -0.642 122.190 122.820 0.021 0.000 3.082 204 A HA 0.387 4.707 4.320 -0.000 0.000 0.328 204 A C -1.806 175.782 177.584 0.006 0.000 1.089 204 A CA -0.961 51.083 52.037 0.012 0.000 0.802 204 A CB 0.140 19.148 19.000 0.015 0.000 1.138 204 A HN -0.077 nan 8.150 nan 0.000 0.474 205 P HA -0.177 nan 4.420 nan 0.000 0.219 205 P C 0.565 177.861 177.300 -0.006 0.000 1.146 205 P CA 1.388 64.482 63.100 -0.009 0.000 0.808 205 P CB 0.386 32.077 31.700 -0.016 0.000 0.779 206 Q N -0.931 118.867 119.800 -0.004 0.000 2.204 206 Q HA 0.197 4.537 4.340 -0.000 0.000 0.209 206 Q C 0.466 176.464 176.000 -0.003 0.000 0.861 206 Q CA -0.336 55.465 55.803 -0.004 0.000 0.971 206 Q CB -0.342 28.393 28.738 -0.005 0.000 1.095 206 Q HN 0.168 nan 8.270 nan 0.000 0.486 207 L N 3.533 124.757 121.223 0.000 0.000 2.584 207 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 207 L C -2.014 174.853 176.870 -0.007 0.000 1.195 207 L CA -0.623 54.217 54.840 -0.000 0.000 0.920 207 L CB 0.265 42.328 42.059 0.006 0.000 1.173 207 L HN 0.188 nan 8.230 nan 0.000 0.489 208 P HA 0.208 nan 4.420 nan 0.000 0.276 208 P C -0.756 176.524 177.300 -0.032 0.000 1.244 208 P CA -0.663 62.424 63.100 -0.021 0.000 0.801 208 P CB 0.887 32.575 31.700 -0.019 0.000 1.006 209 D N 0.806 121.177 120.400 -0.048 0.000 2.364 209 D HA 0.060 4.700 4.640 -0.000 0.000 0.236 209 D C 0.854 177.113 176.300 -0.069 0.000 1.221 209 D CA 0.263 54.218 54.000 -0.075 0.000 0.891 209 D CB 0.111 40.853 40.800 -0.098 0.000 1.190 209 D HN 0.394 nan 8.370 nan 0.000 0.449 210 M N -0.365 119.183 119.600 -0.087 0.000 2.240 210 M HA 0.091 4.571 4.480 -0.000 0.000 0.317 210 M C -0.222 176.052 176.300 -0.044 0.000 1.087 210 M CA -0.218 55.046 55.300 -0.059 0.000 1.176 210 M CB 0.125 32.685 32.600 -0.067 0.000 1.439 210 M HN 0.147 nan 8.290 nan 0.000 0.452 211 Q N 1.888 121.678 119.800 -0.017 0.000 2.283 211 Q HA -0.114 4.226 4.340 -0.000 0.000 0.301 211 Q C 0.676 176.676 176.000 -0.001 0.000 1.063 211 Q CA 0.166 55.966 55.803 -0.005 0.000 0.952 211 Q CB 0.601 29.347 28.738 0.014 0.000 1.166 211 Q HN 0.737 nan 8.270 nan 0.000 0.381 212 Q N 1.962 121.756 119.800 -0.010 0.000 2.135 212 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 212 Q C 1.374 177.399 176.000 0.041 0.000 0.981 212 Q CA 2.413 58.211 55.803 -0.008 0.000 0.856 212 Q CB -0.057 28.667 28.738 -0.022 0.000 0.902 212 Q HN 0.822 nan 8.270 nan 0.000 0.425 213 T N 0.651 115.230 114.554 0.042 0.000 2.746 213 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 213 T C 1.533 176.285 174.700 0.087 0.000 1.039 213 T CA 1.284 63.420 62.100 0.059 0.000 1.142 213 T CB -0.348 68.545 68.868 0.041 0.000 0.866 213 T HN 0.259 nan 8.240 nan 0.000 0.444 214 L N 0.716 121.994 121.223 0.092 0.000 2.093 214 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 214 L C 2.128 179.128 176.870 0.216 0.000 1.085 214 L CA 1.322 56.253 54.840 0.152 0.000 0.755 214 L CB -0.605 41.527 42.059 0.122 0.000 0.904 214 L HN 0.241 nan 8.230 nan 0.000 0.435 215 L N -0.687 120.627 121.223 0.153 0.000 2.017 215 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 215 L C 2.207 179.268 176.870 0.319 0.000 1.073 215 L CA 1.505 56.461 54.840 0.192 0.000 0.745 215 L CB -0.433 41.669 42.059 0.072 0.000 0.894 215 L HN 0.409 nan 8.230 nan 0.000 0.432 216 N N 0.097 118.964 118.700 0.277 0.000 2.084 216 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 216 N C 1.773 177.395 175.510 0.188 0.000 1.030 216 N CA 0.917 54.149 53.050 0.303 0.000 0.849 216 N CB -0.345 38.267 38.487 0.209 0.000 1.012 216 N HN 0.168 nan 8.380 nan 0.000 0.423 217 K N 1.063 121.539 120.400 0.127 0.000 2.009 217 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 217 K C 1.804 178.385 176.600 -0.032 0.000 1.049 217 K CA 1.440 57.737 56.287 0.017 0.000 0.929 217 K CB -0.480 32.002 32.500 -0.031 0.000 0.714 217 K HN 0.429 nan 8.250 nan 0.000 0.440 218 H N -1.700 117.425 119.070 0.091 0.000 2.363 218 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 218 H C 2.033 177.408 175.328 0.079 0.000 1.074 218 H CA 1.706 57.802 56.048 0.079 0.000 1.354 218 H CB -0.187 29.640 29.762 0.107 0.000 1.397 218 H HN 0.262 nan 8.280 nan 0.000 0.516 219 Y N 0.908 121.311 120.300 0.171 0.000 2.206 219 Y HA -0.143 4.407 4.550 -0.000 0.000 0.292 219 Y C 2.206 178.090 175.900 -0.028 0.000 1.123 219 Y CA 0.684 58.819 58.100 0.059 0.000 1.142 219 Y CB -0.226 38.250 38.460 0.027 0.000 1.006 219 Y HN -0.038 nan 8.280 nan 0.000 0.518 220 L N 0.636 121.871 121.223 0.021 0.000 2.141 220 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 220 L C 2.488 179.305 176.870 -0.089 0.000 1.094 220 L CA 1.498 56.300 54.840 -0.064 0.000 0.763 220 L CB -1.253 40.793 42.059 -0.023 0.000 0.908 220 L HN 0.195 nan 8.230 nan 0.000 0.437 221 R N 0.651 121.103 120.500 -0.080 0.000 2.122 221 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 221 R C 1.222 177.438 176.300 -0.139 0.000 1.129 221 R CA 1.718 57.755 56.100 -0.106 0.000 0.925 221 R CB -0.088 30.134 30.300 -0.130 0.000 0.850 221 R HN 0.453 nan 8.270 nan 0.000 0.431 222 K N -0.845 119.442 120.400 -0.188 0.000 2.488 222 K HA 0.191 4.511 4.320 -0.000 0.000 0.255 222 K C -0.412 176.004 176.600 -0.307 0.000 1.036 222 K CA -0.347 55.759 56.287 -0.302 0.000 0.990 222 K CB 0.207 32.429 32.500 -0.463 0.000 1.304 222 K HN 0.358 nan 8.250 nan 0.000 0.505 223 H N 0.000 118.867 119.070 -0.338 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 55.856 56.048 -0.320 0.000 1.023 223 H CB 0.000 29.409 29.762 -0.589 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496