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 1yyk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMLEQLEKK LGYTFKDKSL LEKALTHVSY SKKEHYETLE FLGDALVNFF DATA SEQUENCE IVDLLVQYSP NKREGFLSPL KAYLISEEFF NLLAQKLELH KFIRIKRGKI DATA SEQUENCE NETIIGDVFE ALWAAVYIDS GRDANFTREL FYKLFKEDIL SAIKEGRVKK DATA SEQUENCE DYKTILQEIT QKRWKERPEY RLISVEGPHH KKKFIVEAKI KEYRTLGEGK DATA SEQUENCE SKKEAEQRAA EELIKLLEES E 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 0.740 121.157 120.400 0.029 0.000 2.457 2 K HA 0.047 4.368 4.320 0.002 0.000 0.269 2 K C 0.569 177.207 176.600 0.064 0.000 0.969 2 K CA 0.655 56.962 56.287 0.034 0.000 0.921 2 K CB 0.442 32.956 32.500 0.024 0.000 0.940 2 K HN 0.782 nan 8.250 nan 0.000 0.517 3 M N 1.599 121.244 119.600 0.075 0.000 2.059 3 M HA -0.188 4.293 4.480 0.002 0.000 0.259 3 M C 1.971 178.396 176.300 0.208 0.000 1.072 3 M CA 1.615 57.010 55.300 0.158 0.000 1.117 3 M CB -0.823 31.854 32.600 0.127 0.000 1.320 3 M HN 0.456 nan 8.290 nan 0.000 0.408 4 L N 0.456 121.726 121.223 0.078 0.000 1.971 4 L HA -0.235 4.106 4.340 0.002 0.000 0.215 4 L C 2.433 179.278 176.870 -0.042 0.000 1.072 4 L CA 1.980 56.803 54.840 -0.028 0.000 0.758 4 L CB -1.383 40.632 42.059 -0.073 0.000 0.889 4 L HN 0.412 nan 8.230 nan 0.000 0.433 5 E N -0.868 119.328 120.200 -0.007 0.000 2.147 5 E HA -0.346 4.005 4.350 0.002 0.000 0.199 5 E C 2.173 178.780 176.600 0.011 0.000 1.005 5 E CA 1.463 57.860 56.400 -0.004 0.000 0.810 5 E CB -0.297 29.408 29.700 0.009 0.000 0.736 5 E HN 0.582 nan 8.360 nan 0.000 0.460 6 Q N 0.502 120.344 119.800 0.070 0.000 2.170 6 Q HA -0.194 4.146 4.340 0.002 0.000 0.203 6 Q C 2.166 178.191 176.000 0.042 0.000 0.976 6 Q CA 0.994 56.876 55.803 0.132 0.000 0.858 6 Q CB 0.053 28.966 28.738 0.291 0.000 0.907 6 Q HN 0.239 nan 8.270 nan 0.000 0.433 7 L N 0.636 121.758 121.223 -0.167 0.000 2.102 7 L HA -0.014 4.327 4.340 0.002 0.000 0.202 7 L C 1.740 178.458 176.870 -0.252 0.000 1.076 7 L CA 1.657 56.181 54.840 -0.526 0.000 0.761 7 L CB -0.294 41.190 42.059 -0.958 0.000 0.921 7 L HN 0.154 nan 8.230 nan 0.000 0.444 8 E N 0.031 120.142 120.200 -0.147 0.000 2.171 8 E HA -0.330 4.021 4.350 0.002 0.000 0.197 8 E C 1.963 178.555 176.600 -0.013 0.000 0.997 8 E CA 1.686 58.066 56.400 -0.034 0.000 0.810 8 E CB -0.181 29.513 29.700 -0.010 0.000 0.738 8 E HN 0.598 nan 8.360 nan 0.000 0.467 9 K N 1.584 121.967 120.400 -0.028 0.000 2.076 9 K HA -0.096 4.225 4.320 0.002 0.000 0.204 9 K C 1.734 178.323 176.600 -0.018 0.000 1.051 9 K CA 1.205 57.487 56.287 -0.009 0.000 0.949 9 K CB 0.073 32.574 32.500 0.001 0.000 0.726 9 K HN -0.111 nan 8.250 nan 0.000 0.443 10 K N 0.115 120.489 120.400 -0.044 0.000 2.365 10 K HA -0.030 4.291 4.320 0.002 0.000 0.199 10 K C 1.675 178.236 176.600 -0.065 0.000 1.045 10 K CA 0.635 56.893 56.287 -0.049 0.000 0.962 10 K CB 0.044 32.512 32.500 -0.054 0.000 0.759 10 K HN 0.128 nan 8.250 nan 0.000 0.469 11 L N -0.321 120.863 121.223 -0.064 0.000 2.463 11 L HA 0.238 4.579 4.340 0.002 0.000 0.219 11 L C 0.806 177.691 176.870 0.025 0.000 1.088 11 L CA 1.095 55.907 54.840 -0.047 0.000 0.849 11 L CB 0.249 42.262 42.059 -0.076 0.000 1.012 11 L HN 0.313 nan 8.230 nan 0.000 0.468 12 G N -0.646 108.180 108.800 0.042 0.000 2.182 12 G HA2 -0.340 3.621 3.960 0.002 0.000 0.248 12 G HA3 -0.340 3.621 3.960 0.002 0.000 0.248 12 G C -0.203 174.811 174.900 0.189 0.000 1.042 12 G CA 0.466 45.612 45.100 0.076 0.000 0.775 12 G HN 0.453 nan 8.290 nan 0.000 0.501 13 Y N 0.061 120.387 120.300 0.043 0.000 2.442 13 Y HA 0.557 5.108 4.550 0.001 0.000 0.330 13 Y C -0.397 175.571 175.900 0.112 0.000 1.100 13 Y CA -0.600 57.547 58.100 0.080 0.000 1.034 13 Y CB 1.413 39.906 38.460 0.055 0.000 1.285 13 Y HN 0.157 nan 8.280 nan 0.000 0.440 14 T N 7.599 121.846 114.554 -0.511 0.000 2.832 14 T HA 0.325 4.675 4.350 0.002 0.000 0.313 14 T C -0.613 173.711 174.700 -0.628 0.000 1.035 14 T CA -0.283 61.593 62.100 -0.374 0.000 0.950 14 T CB -0.552 68.201 68.868 -0.191 0.000 0.984 14 T HN 0.372 nan 8.240 nan 0.000 0.486 15 F N 3.089 122.675 119.950 -0.608 0.000 2.612 15 F HA 0.053 4.581 4.527 0.002 0.000 0.389 15 F C 1.898 177.569 175.800 -0.215 0.000 1.055 15 F CA -0.045 57.732 58.000 -0.372 0.000 1.232 15 F CB 0.477 39.409 39.000 -0.113 0.000 1.044 15 F HN 0.499 nan 8.300 nan 0.000 0.560 16 K N 1.153 121.526 120.400 -0.047 0.000 2.026 16 K HA -0.188 4.133 4.320 0.002 0.000 0.208 16 K C 0.286 176.917 176.600 0.051 0.000 1.048 16 K CA 1.639 57.917 56.287 -0.015 0.000 0.929 16 K CB -0.138 32.353 32.500 -0.016 0.000 0.713 16 K HN 0.560 nan 8.250 nan 0.000 0.439 17 D N 0.346 120.820 120.400 0.124 0.000 2.303 17 D HA 0.066 4.707 4.640 0.002 0.000 0.236 17 D C 0.551 176.946 176.300 0.160 0.000 1.068 17 D CA -0.278 53.796 54.000 0.124 0.000 0.830 17 D CB 1.135 42.005 40.800 0.116 0.000 1.109 17 D HN -0.241 nan 8.370 nan 0.000 0.496 18 K N 1.898 122.338 120.400 0.067 0.000 2.116 18 K HA -0.080 4.241 4.320 0.002 0.000 0.203 18 K C 2.002 178.583 176.600 -0.032 0.000 1.052 18 K CA 0.997 57.281 56.287 -0.006 0.000 0.952 18 K CB -0.731 31.759 32.500 -0.016 0.000 0.729 18 K HN 0.594 nan 8.250 nan 0.000 0.446 19 S N 1.855 117.562 115.700 0.012 0.000 2.372 19 S HA -0.201 4.270 4.470 0.002 0.000 0.227 19 S C 2.077 176.684 174.600 0.011 0.000 1.044 19 S CA 1.316 59.525 58.200 0.014 0.000 1.050 19 S CB -0.649 62.570 63.200 0.032 0.000 0.901 19 S HN 0.151 nan 8.310 nan 0.000 0.447 20 L N 1.560 122.813 121.223 0.049 0.000 1.989 20 L HA 0.029 4.370 4.340 0.002 0.000 0.211 20 L C 2.512 179.371 176.870 -0.018 0.000 1.071 20 L CA 1.823 56.712 54.840 0.082 0.000 0.749 20 L CB -0.943 41.242 42.059 0.210 0.000 0.890 20 L HN 0.453 nan 8.230 nan 0.000 0.431 21 L N 0.352 121.433 121.223 -0.237 0.000 2.079 21 L HA -0.224 4.117 4.340 0.002 0.000 0.210 21 L C 2.374 179.038 176.870 -0.343 0.000 1.081 21 L CA 2.534 56.969 54.840 -0.674 0.000 0.752 21 L CB -1.030 40.123 42.059 -1.511 0.000 0.896 21 L HN 0.738 nan 8.230 nan 0.000 0.433 22 E N -0.630 119.449 120.200 -0.203 0.000 2.427 22 E HA -0.226 4.125 4.350 0.002 0.000 0.196 22 E C 2.003 178.582 176.600 -0.036 0.000 1.028 22 E CA 0.548 56.885 56.400 -0.105 0.000 0.864 22 E CB -0.177 29.487 29.700 -0.060 0.000 0.813 22 E HN 0.506 nan 8.360 nan 0.000 0.514 23 K N 1.176 121.567 120.400 -0.014 0.000 2.076 23 K HA 0.024 4.345 4.320 0.002 0.000 0.204 23 K C 2.191 178.841 176.600 0.084 0.000 1.051 23 K CA 0.927 57.240 56.287 0.043 0.000 0.949 23 K CB -0.147 32.380 32.500 0.046 0.000 0.726 23 K HN 0.143 nan 8.250 nan 0.000 0.443 24 A N 1.169 124.018 122.820 0.049 0.000 2.070 24 A HA -0.074 4.247 4.320 0.002 0.000 0.220 24 A C 1.788 179.411 177.584 0.066 0.000 1.159 24 A CA 1.066 53.144 52.037 0.069 0.000 0.656 24 A CB -0.394 18.598 19.000 -0.013 0.000 0.800 24 A HN 0.344 nan 8.150 nan 0.000 0.453 25 L N -0.225 121.017 121.223 0.032 0.000 2.592 25 L HA 0.091 4.432 4.340 0.002 0.000 0.227 25 L C 0.037 176.969 176.870 0.104 0.000 1.127 25 L CA -0.124 54.739 54.840 0.037 0.000 0.884 25 L CB -0.064 41.984 42.059 -0.018 0.000 1.065 25 L HN 0.136 nan 8.230 nan 0.000 0.457 26 T N -1.309 113.349 114.554 0.174 0.000 2.902 26 T HA 0.302 4.653 4.350 0.002 0.000 0.283 26 T C -0.627 174.213 174.700 0.234 0.000 1.009 26 T CA -0.336 61.835 62.100 0.119 0.000 1.051 26 T CB 1.787 70.694 68.868 0.064 0.000 0.999 26 T HN -0.007 nan 8.240 nan 0.000 0.474 27 H N 2.225 121.333 119.070 0.064 0.000 2.459 27 H HA 0.282 4.839 4.556 0.002 0.000 0.332 27 H C 1.236 176.549 175.328 -0.024 0.000 1.094 27 H CA -0.675 55.377 56.048 0.007 0.000 1.224 27 H CB 1.541 31.353 29.762 0.083 0.000 1.449 27 H HN 0.445 nan 8.280 nan 0.000 0.484 28 V N 4.386 124.289 119.914 -0.018 0.000 2.311 28 V HA -0.307 3.814 4.120 0.002 0.000 0.256 28 V C 1.718 177.852 176.094 0.066 0.000 1.077 28 V CA 2.994 65.159 62.300 -0.226 0.000 1.067 28 V CB -0.652 30.796 31.823 -0.625 0.000 0.659 28 V HN 0.845 nan 8.190 nan 0.000 0.451 29 S N -2.044 113.822 115.700 0.277 0.000 2.795 29 S HA -0.110 4.361 4.470 0.002 0.000 0.236 29 S C 1.086 175.768 174.600 0.136 0.000 0.973 29 S CA 1.305 59.558 58.200 0.089 0.000 0.982 29 S CB -0.446 62.687 63.200 -0.112 0.000 0.786 29 S HN 0.987 nan 8.310 nan 0.000 0.538 30 Y N 0.178 120.490 120.300 0.019 0.000 2.713 30 Y HA 0.423 4.974 4.550 0.002 0.000 0.265 30 Y C 0.303 176.218 175.900 0.025 0.000 1.177 30 Y CA 0.051 58.164 58.100 0.022 0.000 1.144 30 Y CB 0.193 38.682 38.460 0.048 0.000 1.360 30 Y HN 0.280 nan 8.280 nan 0.000 0.491 31 S N 2.120 118.036 115.700 0.360 0.000 2.601 31 S HA 0.272 4.743 4.470 0.002 0.000 0.312 31 S C 0.702 175.379 174.600 0.128 0.000 1.107 31 S CA -0.539 57.809 58.200 0.245 0.000 1.129 31 S CB 0.844 64.255 63.200 0.352 0.000 0.982 31 S HN 0.444 nan 8.310 nan 0.000 0.469 32 K N 3.929 124.364 120.400 0.059 0.000 2.044 32 K HA -0.065 4.256 4.320 0.002 0.000 0.210 32 K C 0.432 177.080 176.600 0.080 0.000 1.049 32 K CA 1.485 57.784 56.287 0.021 0.000 0.927 32 K CB -0.032 32.475 32.500 0.012 0.000 0.713 32 K HN 0.575 nan 8.250 nan 0.000 0.443 33 K N 0.073 120.553 120.400 0.134 0.000 3.084 33 K HA 0.162 4.483 4.320 0.002 0.000 0.210 33 K C -0.728 175.981 176.600 0.182 0.000 1.137 33 K CA -0.104 56.296 56.287 0.188 0.000 1.010 33 K CB 1.332 33.892 32.500 0.099 0.000 0.806 33 K HN 0.029 nan 8.250 nan 0.000 0.460 34 E N 1.993 122.353 120.200 0.267 0.000 3.918 34 E HA 0.042 4.392 4.350 0.002 0.000 0.183 34 E C -0.433 176.278 176.600 0.184 0.000 1.021 34 E CA -0.269 56.226 56.400 0.159 0.000 1.431 34 E CB 0.223 30.004 29.700 0.135 0.000 1.140 34 E HN 0.419 nan 8.360 nan 0.000 0.435 35 H N -1.391 117.671 119.070 -0.012 0.000 2.669 35 H HA 0.141 4.698 4.556 0.002 0.000 0.318 35 H C 0.497 175.788 175.328 -0.062 0.000 1.429 35 H CA -0.769 55.227 56.048 -0.087 0.000 1.460 35 H CB -0.194 29.420 29.762 -0.246 0.000 1.784 35 H HN 0.196 nan 8.280 nan 0.000 0.750 36 Y N -1.340 118.980 120.300 0.034 0.000 2.529 36 Y HA 0.186 4.737 4.550 0.002 0.000 0.290 36 Y C 1.942 177.816 175.900 -0.042 0.000 1.177 36 Y CA 0.113 58.199 58.100 -0.023 0.000 1.305 36 Y CB -0.489 37.977 38.460 0.009 0.000 1.047 36 Y HN 0.745 nan 8.280 nan 0.000 0.522 37 E N 1.109 121.201 120.200 -0.181 0.000 2.086 37 E HA -0.263 4.088 4.350 0.002 0.000 0.205 37 E C 1.428 178.077 176.600 0.081 0.000 1.027 37 E CA 2.843 59.229 56.400 -0.024 0.000 0.830 37 E CB -0.062 29.575 29.700 -0.106 0.000 0.751 37 E HN 0.607 nan 8.360 nan 0.000 0.456 38 T N 0.894 115.435 114.554 -0.022 0.000 2.701 38 T HA -0.134 4.217 4.350 0.002 0.000 0.263 38 T C 1.866 176.650 174.700 0.140 0.000 1.040 38 T CA 1.208 63.328 62.100 0.034 0.000 1.147 38 T CB -0.267 68.575 68.868 -0.044 0.000 0.865 38 T HN 0.043 nan 8.240 nan 0.000 0.426 39 L N 1.500 122.795 121.223 0.120 0.000 2.043 39 L HA -0.105 4.236 4.340 0.002 0.000 0.212 39 L C 2.598 179.558 176.870 0.150 0.000 1.075 39 L CA 1.631 56.554 54.840 0.138 0.000 0.752 39 L CB -0.875 41.259 42.059 0.125 0.000 0.891 39 L HN 0.320 nan 8.230 nan 0.000 0.432 40 E N -0.600 119.714 120.200 0.191 0.000 2.085 40 E HA -0.295 4.056 4.350 0.002 0.000 0.194 40 E C 2.296 178.981 176.600 0.143 0.000 0.994 40 E CA 1.350 57.842 56.400 0.154 0.000 0.801 40 E CB -0.217 29.642 29.700 0.264 0.000 0.743 40 E HN 0.451 nan 8.360 nan 0.000 0.453 41 F N 0.962 120.945 119.950 0.056 0.000 2.216 41 F HA -0.192 4.335 4.527 0.001 0.000 0.300 41 F C 2.072 177.872 175.800 -0.000 0.000 1.085 41 F CA 1.207 59.226 58.000 0.031 0.000 1.326 41 F CB -0.094 38.922 39.000 0.027 0.000 1.027 41 F HN 0.124 nan 8.300 nan 0.000 0.497 42 L N 0.004 121.359 121.223 0.218 0.000 2.168 42 L HA 0.273 4.614 4.340 0.002 0.000 0.203 42 L C 2.466 179.292 176.870 -0.074 0.000 1.078 42 L CA 1.837 56.729 54.840 0.087 0.000 0.780 42 L CB -1.455 40.685 42.059 0.134 0.000 0.939 42 L HN 0.108 nan 8.230 nan 0.000 0.451 43 G N -0.579 108.197 108.800 -0.039 0.000 2.469 43 G HA2 -0.413 3.548 3.960 0.002 0.000 0.219 43 G HA3 -0.413 3.548 3.960 0.002 0.000 0.219 43 G C 1.264 176.057 174.900 -0.178 0.000 1.150 43 G CA 1.105 46.144 45.100 -0.102 0.000 0.763 43 G HN 0.530 nan 8.290 nan 0.000 0.561 44 D N 0.963 121.280 120.400 -0.138 0.000 2.103 44 D HA -0.095 4.546 4.640 0.002 0.000 0.190 44 D C 2.692 178.887 176.300 -0.175 0.000 0.997 44 D CA 2.171 56.096 54.000 -0.125 0.000 0.833 44 D CB -0.536 40.184 40.800 -0.134 0.000 0.961 44 D HN 0.260 nan 8.370 nan 0.000 0.447 45 A N -0.302 122.380 122.820 -0.229 0.000 1.908 45 A HA -0.125 4.196 4.320 0.002 0.000 0.218 45 A C 2.236 179.648 177.584 -0.287 0.000 1.181 45 A CA 1.663 53.562 52.037 -0.231 0.000 0.627 45 A CB -1.018 17.844 19.000 -0.231 0.000 0.818 45 A HN 0.424 nan 8.150 nan 0.000 0.445 46 L N -0.146 120.840 121.223 -0.396 0.000 1.994 46 L HA -0.108 4.233 4.340 0.002 0.000 0.208 46 L C 2.432 178.707 176.870 -0.991 0.000 1.071 46 L CA 2.049 56.482 54.840 -0.679 0.000 0.745 46 L CB -0.581 41.058 42.059 -0.700 0.000 0.892 46 L HN 0.161 nan 8.230 nan 0.000 0.431 47 V N 0.165 119.656 119.914 -0.706 0.000 2.358 47 V HA -0.258 3.863 4.120 0.002 0.000 0.246 47 V C 2.387 178.298 176.094 -0.304 0.000 1.047 47 V CA 1.712 63.634 62.300 -0.630 0.000 1.035 47 V CB -1.051 30.515 31.823 -0.428 0.000 0.658 47 V HN 0.650 nan 8.190 nan 0.000 0.452 48 N N 0.388 119.007 118.700 -0.136 0.000 2.137 48 N HA -0.257 4.484 4.740 0.002 0.000 0.190 48 N C 1.665 177.165 175.510 -0.018 0.000 1.017 48 N CA 1.838 54.881 53.050 -0.012 0.000 0.859 48 N CB -0.344 38.136 38.487 -0.012 0.000 1.002 48 N HN 0.456 nan 8.380 nan 0.000 0.428 49 F N 0.259 120.045 119.950 -0.273 0.000 2.084 49 F HA 0.009 4.536 4.527 0.001 0.000 0.296 49 F C 1.595 177.337 175.800 -0.097 0.000 1.111 49 F CA 1.060 58.923 58.000 -0.228 0.000 1.224 49 F CB -0.926 37.861 39.000 -0.355 0.000 0.991 49 F HN -0.058 nan 8.300 nan 0.000 0.471 50 F N 1.021 120.547 119.950 -0.707 0.000 2.091 50 F HA -0.245 4.283 4.527 0.002 0.000 0.299 50 F C 2.567 178.205 175.800 -0.271 0.000 1.103 50 F CA 1.364 58.887 58.000 -0.796 0.000 1.228 50 F CB -1.509 36.823 39.000 -1.114 0.000 0.984 50 F HN 0.046 nan 8.300 nan 0.000 0.477 51 I N -0.781 119.829 120.570 0.067 0.000 2.133 51 I HA -0.270 3.901 4.170 0.002 0.000 0.238 51 I C 2.372 178.548 176.117 0.098 0.000 1.074 51 I CA 1.095 62.495 61.300 0.168 0.000 1.342 51 I CB -0.697 37.399 38.000 0.159 0.000 1.053 51 I HN -0.114 nan 8.210 nan 0.000 0.404 52 V N 1.069 121.016 119.914 0.054 0.000 2.380 52 V HA -0.357 3.764 4.120 0.002 0.000 0.251 52 V C 2.177 178.308 176.094 0.061 0.000 1.063 52 V CA 2.392 64.727 62.300 0.058 0.000 1.055 52 V CB -0.738 31.134 31.823 0.081 0.000 0.657 52 V HN 0.505 nan 8.190 nan 0.000 0.455 53 D N -0.624 119.802 120.400 0.043 0.000 2.144 53 D HA -0.147 4.494 4.640 0.002 0.000 0.200 53 D C 1.859 178.175 176.300 0.027 0.000 0.978 53 D CA 0.955 54.981 54.000 0.044 0.000 0.833 53 D CB -0.045 40.736 40.800 -0.032 0.000 0.961 53 D HN 0.329 nan 8.370 nan 0.000 0.470 54 L N 0.087 121.362 121.223 0.088 0.000 2.131 54 L HA 0.121 4.462 4.340 0.002 0.000 0.206 54 L C 2.165 179.099 176.870 0.106 0.000 1.087 54 L CA 0.896 55.792 54.840 0.095 0.000 0.767 54 L CB -0.389 41.763 42.059 0.154 0.000 0.917 54 L HN 0.171 nan 8.230 nan 0.000 0.441 55 L N -1.614 119.655 121.223 0.078 0.000 2.005 55 L HA -0.163 4.178 4.340 0.002 0.000 0.207 55 L C 2.265 179.156 176.870 0.035 0.000 1.072 55 L CA 1.337 56.214 54.840 0.062 0.000 0.744 55 L CB -0.155 41.922 42.059 0.030 0.000 0.895 55 L HN 0.086 nan 8.230 nan 0.000 0.433 56 V N -0.448 119.469 119.914 0.005 0.000 3.444 56 V HA -0.215 3.906 4.120 0.002 0.000 0.271 56 V C 1.989 178.031 176.094 -0.086 0.000 1.188 56 V CA 1.523 63.817 62.300 -0.011 0.000 1.168 56 V CB -0.066 31.758 31.823 0.003 0.000 0.810 56 V HN 0.594 nan 8.190 nan 0.000 0.500 57 Q N -1.682 117.997 119.800 -0.203 0.000 2.394 57 Q HA 0.007 4.348 4.340 0.002 0.000 0.218 57 Q C 1.234 176.884 176.000 -0.583 0.000 0.907 57 Q CA 0.798 56.322 55.803 -0.466 0.000 0.919 57 Q CB 0.271 28.560 28.738 -0.748 0.000 1.051 57 Q HN 0.752 nan 8.270 nan 0.000 0.538 58 Y N -0.678 119.617 120.300 -0.007 0.000 2.453 58 Y HA 0.341 4.892 4.550 0.001 0.000 0.247 58 Y C 0.536 176.449 175.900 0.022 0.000 1.124 58 Y CA -0.381 57.716 58.100 -0.006 0.000 1.243 58 Y CB 0.749 39.192 38.460 -0.028 0.000 1.213 58 Y HN -0.087 nan 8.280 nan 0.000 0.523 59 S N 3.482 119.270 115.700 0.146 0.000 2.560 59 S HA 0.034 4.505 4.470 0.002 0.000 0.284 59 S C -0.959 173.719 174.600 0.129 0.000 1.327 59 S CA -1.074 57.229 58.200 0.170 0.000 1.055 59 S CB 0.786 64.105 63.200 0.198 0.000 0.868 59 S HN 0.124 nan 8.310 nan 0.000 0.506 60 P HA -0.135 nan 4.420 nan 0.000 0.214 60 P C -0.014 177.241 177.300 -0.075 0.000 1.163 60 P CA 1.117 64.221 63.100 0.007 0.000 0.883 60 P CB -0.162 31.523 31.700 -0.026 0.000 0.788 61 N N -0.047 118.542 118.700 -0.185 0.000 2.419 61 N HA 0.113 4.854 4.740 0.002 0.000 0.277 61 N C 0.075 175.611 175.510 0.043 0.000 1.006 61 N CA -0.456 52.437 53.050 -0.262 0.000 0.923 61 N CB 0.639 38.605 38.487 -0.868 0.000 1.140 61 N HN -0.109 nan 8.380 nan 0.000 0.488 62 K N 2.742 123.159 120.400 0.029 0.000 2.675 62 K HA 0.213 4.534 4.320 0.002 0.000 0.213 62 K C -0.335 176.309 176.600 0.074 0.000 1.074 62 K CA -0.410 55.921 56.287 0.073 0.000 1.172 62 K CB 0.400 32.917 32.500 0.029 0.000 0.927 62 K HN 0.334 nan 8.250 nan 0.000 0.471 63 R N 1.052 121.615 120.500 0.104 0.000 2.457 63 R HA 0.074 4.415 4.340 0.002 0.000 0.284 63 R C 1.033 177.404 176.300 0.119 0.000 1.024 63 R CA -0.153 56.001 56.100 0.090 0.000 1.025 63 R CB 0.960 31.305 30.300 0.076 0.000 1.063 63 R HN 0.303 nan 8.270 nan 0.000 0.493 64 E N 1.688 121.930 120.200 0.070 0.000 2.150 64 E HA -0.119 4.232 4.350 0.002 0.000 0.193 64 E C 1.570 178.203 176.600 0.055 0.000 0.985 64 E CA 1.428 57.859 56.400 0.051 0.000 0.814 64 E CB -0.066 29.650 29.700 0.027 0.000 0.752 64 E HN 0.837 nan 8.360 nan 0.000 0.466 65 G N 0.174 109.017 108.800 0.071 0.000 2.432 65 G HA2 -0.268 3.693 3.960 0.002 0.000 0.219 65 G HA3 -0.268 3.693 3.960 0.002 0.000 0.219 65 G C 1.262 176.229 174.900 0.111 0.000 1.135 65 G CA 0.613 45.755 45.100 0.071 0.000 0.767 65 G HN 0.350 nan 8.290 nan 0.000 0.550 66 F N 0.850 120.795 119.950 -0.008 0.000 2.220 66 F HA 0.273 4.800 4.527 0.001 0.000 0.290 66 F C 2.400 178.196 175.800 -0.006 0.000 1.080 66 F CA 0.532 58.527 58.000 -0.008 0.000 1.318 66 F CB -0.126 38.869 39.000 -0.008 0.000 1.063 66 F HN 0.012 nan 8.300 nan 0.000 0.498 67 L N -1.043 120.168 121.223 -0.021 0.000 2.056 67 L HA -0.172 4.169 4.340 0.002 0.000 0.207 67 L C 2.617 179.410 176.870 -0.128 0.000 1.078 67 L CA 1.205 55.980 54.840 -0.108 0.000 0.749 67 L CB -1.277 40.791 42.059 0.015 0.000 0.901 67 L HN 0.073 nan 8.230 nan 0.000 0.433 68 S N 0.175 115.833 115.700 -0.070 0.000 2.378 68 S HA -0.145 4.326 4.470 0.002 0.000 0.229 68 S C -0.265 174.283 174.600 -0.087 0.000 1.052 68 S CA 2.229 60.394 58.200 -0.059 0.000 1.084 68 S CB -0.962 62.220 63.200 -0.030 0.000 0.950 68 S HN 0.277 nan 8.310 nan 0.000 0.440 69 P HA -0.014 nan 4.420 nan 0.000 0.217 69 P C 1.495 178.715 177.300 -0.134 0.000 1.150 69 P CA 0.766 63.796 63.100 -0.116 0.000 0.832 69 P CB -0.082 31.539 31.700 -0.132 0.000 0.787 70 L N -0.364 120.725 121.223 -0.223 0.000 2.017 70 L HA -0.206 4.135 4.340 0.002 0.000 0.208 70 L C 2.642 179.436 176.870 -0.128 0.000 1.073 70 L CA 1.714 56.437 54.840 -0.196 0.000 0.745 70 L CB -0.545 41.336 42.059 -0.297 0.000 0.894 70 L HN -0.041 nan 8.230 nan 0.000 0.432 71 K N 0.074 120.400 120.400 -0.123 0.000 1.991 71 K HA -0.254 4.067 4.320 0.002 0.000 0.212 71 K C 2.074 178.601 176.600 -0.122 0.000 1.049 71 K CA 1.632 57.854 56.287 -0.109 0.000 0.932 71 K CB -0.238 32.220 32.500 -0.070 0.000 0.717 71 K HN 0.288 nan 8.250 nan 0.000 0.441 72 A N 0.458 123.229 122.820 -0.082 0.000 1.940 72 A HA -0.252 4.069 4.320 0.002 0.000 0.221 72 A C 2.113 179.653 177.584 -0.072 0.000 1.190 72 A CA 1.983 53.981 52.037 -0.064 0.000 0.647 72 A CB -1.012 17.971 19.000 -0.028 0.000 0.821 72 A HN 0.695 nan 8.150 nan 0.000 0.457 73 Y N -0.092 120.096 120.300 -0.186 0.000 2.337 73 Y HA 0.102 4.653 4.550 0.002 0.000 0.293 73 Y C 1.780 177.478 175.900 -0.336 0.000 1.123 73 Y CA 1.131 59.104 58.100 -0.211 0.000 1.201 73 Y CB -0.185 38.153 38.460 -0.205 0.000 1.011 73 Y HN 0.202 nan 8.280 nan 0.000 0.545 74 L N 0.549 121.408 121.223 -0.606 0.000 2.240 74 L HA -0.080 4.261 4.340 0.002 0.000 0.211 74 L C 1.917 178.443 176.870 -0.574 0.000 1.106 74 L CA 0.700 55.055 54.840 -0.808 0.000 0.793 74 L CB -0.342 41.422 42.059 -0.492 0.000 0.927 74 L HN 0.326 nan 8.230 nan 0.000 0.446 75 I N -2.364 117.904 120.570 -0.504 0.000 3.976 75 I HA 0.138 4.309 4.170 0.002 0.000 0.337 75 I C 1.015 176.525 176.117 -1.011 0.000 1.359 75 I CA -0.181 60.690 61.300 -0.716 0.000 1.098 75 I CB -0.991 36.937 38.000 -0.119 0.000 1.027 75 I HN 0.054 nan 8.210 nan 0.000 0.394 76 S N 1.795 117.081 115.700 -0.691 0.000 2.572 76 S HA 0.079 4.550 4.470 0.002 0.000 0.279 76 S C 1.247 175.572 174.600 -0.458 0.000 1.341 76 S CA 0.151 58.106 58.200 -0.408 0.000 1.043 76 S CB 1.007 64.092 63.200 -0.192 0.000 0.887 76 S HN 0.560 nan 8.310 nan 0.000 0.516 77 E N 1.374 121.485 120.200 -0.148 0.000 2.160 77 E HA -0.311 4.040 4.350 0.002 0.000 0.195 77 E C 1.677 178.265 176.600 -0.020 0.000 0.991 77 E CA 1.434 57.845 56.400 0.019 0.000 0.810 77 E CB -0.386 29.366 29.700 0.086 0.000 0.742 77 E HN 0.926 nan 8.360 nan 0.000 0.466 78 E N 0.413 120.596 120.200 -0.028 0.000 2.049 78 E HA -0.253 4.098 4.350 0.002 0.000 0.198 78 E C 1.861 178.445 176.600 -0.026 0.000 1.007 78 E CA 1.494 57.905 56.400 0.019 0.000 0.809 78 E CB -0.283 29.478 29.700 0.102 0.000 0.749 78 E HN 0.384 nan 8.360 nan 0.000 0.450 79 F N 0.141 119.906 119.950 -0.308 0.000 2.163 79 F HA -0.089 4.439 4.527 0.001 0.000 0.297 79 F C 1.823 177.451 175.800 -0.286 0.000 1.094 79 F CA 1.048 58.807 58.000 -0.402 0.000 1.290 79 F CB -0.300 38.243 39.000 -0.761 0.000 1.017 79 F HN 0.047 nan 8.300 nan 0.000 0.483 80 F N 0.985 120.749 119.950 -0.310 0.000 2.236 80 F HA -0.232 4.295 4.527 0.002 0.000 0.302 80 F C 2.346 177.731 175.800 -0.691 0.000 1.073 80 F CA 1.040 58.660 58.000 -0.632 0.000 1.336 80 F CB -1.553 37.235 39.000 -0.353 0.000 1.040 80 F HN 0.146 nan 8.300 nan 0.000 0.507 81 N N -0.003 118.575 118.700 -0.203 0.000 2.171 81 N HA -0.144 4.597 4.740 0.002 0.000 0.184 81 N C 1.997 177.375 175.510 -0.220 0.000 1.021 81 N CA 0.744 53.700 53.050 -0.156 0.000 0.854 81 N CB -0.334 38.124 38.487 -0.048 0.000 0.994 81 N HN 0.203 nan 8.380 nan 0.000 0.426 82 L N 1.808 122.839 121.223 -0.320 0.000 2.046 82 L HA -0.060 4.281 4.340 0.002 0.000 0.208 82 L C 2.130 178.778 176.870 -0.370 0.000 1.077 82 L CA 1.243 55.889 54.840 -0.324 0.000 0.747 82 L CB -0.516 41.294 42.059 -0.416 0.000 0.896 82 L HN 0.127 nan 8.230 nan 0.000 0.432 83 L N -1.137 119.709 121.223 -0.628 0.000 2.093 83 L HA -0.144 4.196 4.340 0.002 0.000 0.208 83 L C 2.625 179.374 176.870 -0.201 0.000 1.085 83 L CA 1.028 55.551 54.840 -0.527 0.000 0.755 83 L CB -0.922 40.471 42.059 -1.111 0.000 0.904 83 L HN 0.331 nan 8.230 nan 0.000 0.435 84 A N -0.360 122.245 122.820 -0.358 0.000 1.978 84 A HA -0.267 4.054 4.320 0.002 0.000 0.220 84 A C 2.190 179.803 177.584 0.048 0.000 1.170 84 A CA 1.537 53.532 52.037 -0.069 0.000 0.636 84 A CB -0.473 18.465 19.000 -0.102 0.000 0.810 84 A HN 0.494 nan 8.150 nan 0.000 0.448 85 Q N -0.885 118.920 119.800 0.008 0.000 2.181 85 Q HA -0.231 4.110 4.340 0.002 0.000 0.205 85 Q C 1.987 178.026 176.000 0.066 0.000 0.980 85 Q CA 1.712 57.540 55.803 0.042 0.000 0.862 85 Q CB -0.184 28.574 28.738 0.033 0.000 0.905 85 Q HN 0.608 nan 8.270 nan 0.000 0.429 86 K N 0.309 120.778 120.400 0.115 0.000 2.281 86 K HA -0.117 4.204 4.320 0.002 0.000 0.203 86 K C 1.400 178.055 176.600 0.091 0.000 1.046 86 K CA 1.011 57.369 56.287 0.117 0.000 0.938 86 K CB 0.193 32.810 32.500 0.195 0.000 0.737 86 K HN 0.178 nan 8.250 nan 0.000 0.458 87 L N -1.177 120.114 121.223 0.113 0.000 2.717 87 L HA 0.185 4.526 4.340 0.002 0.000 0.239 87 L C -0.274 176.658 176.870 0.103 0.000 1.086 87 L CA -0.094 54.788 54.840 0.070 0.000 0.897 87 L CB 0.216 42.303 42.059 0.047 0.000 1.214 87 L HN 0.100 nan 8.230 nan 0.000 0.508 88 E N 0.861 121.072 120.200 0.017 0.000 2.340 88 E HA -0.191 4.159 4.350 0.002 0.000 0.240 88 E C 0.925 177.434 176.600 -0.151 0.000 1.154 88 E CA -0.189 56.069 56.400 -0.236 0.000 0.717 88 E CB -0.966 28.582 29.700 -0.252 0.000 1.250 88 E HN 0.235 nan 8.360 nan 0.000 0.386 89 L N 0.098 121.335 121.223 0.024 0.000 2.197 89 L HA -0.197 4.143 4.340 0.002 0.000 0.215 89 L C 2.143 179.097 176.870 0.139 0.000 1.095 89 L CA 2.635 57.564 54.840 0.148 0.000 0.764 89 L CB -1.493 40.634 42.059 0.113 0.000 0.897 89 L HN 0.557 nan 8.230 nan 0.000 0.436 90 H N -1.777 117.376 119.070 0.138 0.000 2.606 90 H HA 0.037 4.594 4.556 0.002 0.000 0.283 90 H C 1.354 176.691 175.328 0.015 0.000 1.084 90 H CA 0.305 56.396 56.048 0.072 0.000 1.191 90 H CB -0.181 29.609 29.762 0.047 0.000 1.289 90 H HN 0.091 nan 8.280 nan 0.000 0.628 91 K N -0.570 119.823 120.400 -0.011 0.000 2.504 91 K HA 0.140 4.461 4.320 0.002 0.000 0.203 91 K C 0.379 176.746 176.600 -0.388 0.000 1.350 91 K CA 0.316 56.458 56.287 -0.243 0.000 0.953 91 K CB 0.239 32.402 32.500 -0.562 0.000 1.243 91 K HN 0.321 nan 8.250 nan 0.000 0.534 92 F N 1.051 120.981 119.950 -0.034 0.000 2.717 92 F HA 0.344 4.872 4.527 0.002 0.000 0.295 92 F C 0.998 176.770 175.800 -0.047 0.000 1.117 92 F CA -0.459 57.515 58.000 -0.044 0.000 1.361 92 F CB -0.058 38.902 39.000 -0.066 0.000 1.112 92 F HN -0.262 nan 8.300 nan 0.000 0.594 93 I N 2.916 123.580 120.570 0.157 0.000 2.664 93 I HA -0.024 4.147 4.170 0.002 0.000 0.284 93 I C 0.371 176.496 176.117 0.014 0.000 1.154 93 I CA 0.308 61.660 61.300 0.087 0.000 1.402 93 I CB 0.221 38.289 38.000 0.112 0.000 1.395 93 I HN -0.015 nan 8.210 nan 0.000 0.545 94 R N 7.817 128.268 120.500 -0.081 0.000 2.267 94 R HA 0.660 5.001 4.340 0.002 0.000 0.319 94 R C -0.443 175.676 176.300 -0.302 0.000 1.067 94 R CA -0.256 55.664 56.100 -0.299 0.000 0.936 94 R CB 1.082 31.019 30.300 -0.606 0.000 1.006 94 R HN 0.611 nan 8.270 nan 0.000 0.452 95 I N 0.517 120.992 120.570 -0.157 0.000 2.842 95 I HA 0.100 4.271 4.170 0.002 0.000 0.296 95 I C -1.015 175.161 176.117 0.099 0.000 1.538 95 I CA -0.927 60.376 61.300 0.005 0.000 0.994 95 I CB 2.133 40.155 38.000 0.036 0.000 1.372 95 I HN 0.495 nan 8.210 nan 0.000 0.478 96 K N 5.703 126.173 120.400 0.116 0.000 2.046 96 K HA 0.064 4.384 4.320 0.002 0.000 0.248 96 K C -0.136 176.480 176.600 0.026 0.000 1.123 96 K CA -0.145 56.190 56.287 0.080 0.000 1.145 96 K CB -0.112 32.405 32.500 0.029 0.000 1.028 96 K HN 0.432 nan 8.250 nan 0.000 0.354 97 R N 1.822 122.346 120.500 0.040 0.000 3.853 97 R HA -0.135 4.206 4.340 0.002 0.000 0.254 97 R C 0.463 176.766 176.300 0.005 0.000 0.565 97 R CA 0.686 56.798 56.100 0.020 0.000 1.000 97 R CB -0.636 29.678 30.300 0.023 0.000 0.943 97 R HN 0.715 nan 8.270 nan 0.000 0.331 98 G N 1.703 110.501 108.800 -0.003 0.000 2.507 98 G HA2 -0.100 3.860 3.960 0.002 0.000 0.225 98 G HA3 -0.100 3.860 3.960 0.002 0.000 0.225 98 G C 0.107 174.997 174.900 -0.016 0.000 1.078 98 G CA -0.044 45.052 45.100 -0.008 0.000 0.939 98 G HN 0.619 nan 8.290 nan 0.000 0.538 99 K N -0.563 119.827 120.400 -0.017 0.000 2.473 99 K HA 0.128 4.449 4.320 0.002 0.000 0.183 99 K C 0.433 177.043 176.600 0.016 0.000 1.854 99 K CA -0.321 55.956 56.287 -0.018 0.000 1.084 99 K CB 0.326 32.781 32.500 -0.075 0.000 1.684 99 K HN 0.397 nan 8.250 nan 0.000 0.565 100 I N 3.927 124.513 120.570 0.026 0.000 2.907 100 I HA -0.021 4.150 4.170 0.002 0.000 0.285 100 I C -0.235 175.923 176.117 0.068 0.000 1.189 100 I CA 0.714 62.057 61.300 0.071 0.000 1.376 100 I CB -0.558 37.484 38.000 0.070 0.000 1.420 100 I HN 0.383 nan 8.210 nan 0.000 0.544 101 N N 3.967 122.721 118.700 0.091 0.000 3.184 101 N HA 0.392 5.133 4.740 0.002 0.000 0.353 101 N C 0.421 175.984 175.510 0.088 0.000 1.441 101 N CA -0.780 52.315 53.050 0.075 0.000 0.723 101 N CB 0.338 38.868 38.487 0.072 0.000 1.547 101 N HN 0.454 nan 8.380 nan 0.000 0.624 102 E N -0.504 119.741 120.200 0.076 0.000 2.047 102 E HA -0.133 4.218 4.350 0.002 0.000 0.191 102 E C 1.345 178.001 176.600 0.094 0.000 0.987 102 E CA 1.795 58.241 56.400 0.076 0.000 0.799 102 E CB -0.290 29.447 29.700 0.062 0.000 0.752 102 E HN 0.581 nan 8.360 nan 0.000 0.449 103 T N 2.079 116.694 114.554 0.103 0.000 2.652 103 T HA -0.173 4.178 4.350 0.002 0.000 0.267 103 T C 1.923 176.706 174.700 0.138 0.000 1.039 103 T CA 1.017 63.189 62.100 0.120 0.000 1.153 103 T CB -0.192 68.749 68.868 0.123 0.000 0.863 103 T HN 0.059 nan 8.240 nan 0.000 0.428 104 I N 1.253 121.923 120.570 0.166 0.000 2.113 104 I HA -0.185 3.986 4.170 0.002 0.000 0.242 104 I C 2.425 178.602 176.117 0.101 0.000 1.064 104 I CA 1.445 62.866 61.300 0.201 0.000 1.320 104 I CB -1.326 36.846 38.000 0.287 0.000 1.028 104 I HN 0.310 nan 8.210 nan 0.000 0.406 105 I N 0.660 121.294 120.570 0.106 0.000 2.194 105 I HA -0.279 3.892 4.170 0.002 0.000 0.246 105 I C 2.705 178.869 176.117 0.079 0.000 1.093 105 I CA 1.732 63.084 61.300 0.086 0.000 1.355 105 I CB -0.966 37.094 38.000 0.099 0.000 1.046 105 I HN 0.282 nan 8.210 nan 0.000 0.413 106 G N 0.603 109.468 108.800 0.108 0.000 2.459 106 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 106 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 106 G C 1.279 176.247 174.900 0.114 0.000 1.183 106 G CA 1.061 46.267 45.100 0.177 0.000 0.776 106 G HN 0.322 nan 8.290 nan 0.000 0.552 107 D N 0.249 120.667 120.400 0.030 0.000 2.158 107 D HA -0.110 4.531 4.640 0.002 0.000 0.197 107 D C 2.695 178.763 176.300 -0.388 0.000 0.995 107 D CA 0.952 54.888 54.000 -0.107 0.000 0.846 107 D CB -0.258 40.521 40.800 -0.036 0.000 0.941 107 D HN 0.236 nan 8.370 nan 0.000 0.456 108 V N 0.841 120.499 119.914 -0.426 0.000 2.453 108 V HA -0.194 3.927 4.120 0.002 0.000 0.247 108 V C 2.101 178.103 176.094 -0.154 0.000 1.048 108 V CA 0.904 62.950 62.300 -0.422 0.000 1.049 108 V CB -0.534 31.143 31.823 -0.242 0.000 0.672 108 V HN 0.047 nan 8.190 nan 0.000 0.457 109 F N 1.586 121.428 119.950 -0.179 0.000 2.095 109 F HA -0.191 4.337 4.527 0.002 0.000 0.298 109 F C 2.373 178.134 175.800 -0.065 0.000 1.104 109 F CA 2.156 60.088 58.000 -0.113 0.000 1.232 109 F CB -0.246 38.669 39.000 -0.143 0.000 0.987 109 F HN 0.235 nan 8.300 nan 0.000 0.475 110 E N 0.197 120.330 120.200 -0.112 0.000 2.051 110 E HA -0.189 4.162 4.350 0.002 0.000 0.192 110 E C 2.368 178.907 176.600 -0.101 0.000 0.991 110 E CA 1.092 57.395 56.400 -0.161 0.000 0.799 110 E CB -0.574 29.063 29.700 -0.105 0.000 0.748 110 E HN 0.464 nan 8.360 nan 0.000 0.449 111 A N 1.349 124.103 122.820 -0.109 0.000 1.978 111 A HA -0.178 4.143 4.320 0.002 0.000 0.220 111 A C 2.161 179.711 177.584 -0.057 0.000 1.170 111 A CA 1.046 53.049 52.037 -0.056 0.000 0.636 111 A CB -0.483 18.459 19.000 -0.096 0.000 0.810 111 A HN 0.212 nan 8.150 nan 0.000 0.448 112 L N -1.377 119.746 121.223 -0.166 0.000 1.988 112 L HA -0.065 4.276 4.340 0.002 0.000 0.207 112 L C 2.149 178.902 176.870 -0.196 0.000 1.071 112 L CA 1.941 56.636 54.840 -0.242 0.000 0.744 112 L CB -0.967 40.817 42.059 -0.459 0.000 0.893 112 L HN 0.568 nan 8.230 nan 0.000 0.433 113 W N -0.409 120.833 121.300 -0.096 0.000 2.387 113 W HA -0.105 4.556 4.660 0.001 0.000 0.272 113 W C 2.431 178.970 176.519 0.034 0.000 1.224 113 W CA 1.035 58.358 57.345 -0.036 0.000 1.210 113 W CB -0.520 28.864 29.460 -0.127 0.000 1.125 113 W HN 0.327 nan 8.180 nan 0.000 0.572 114 A N 0.319 123.249 122.820 0.185 0.000 1.929 114 A HA 0.031 4.352 4.320 0.002 0.000 0.216 114 A C 2.087 179.826 177.584 0.257 0.000 1.176 114 A CA 1.798 53.950 52.037 0.193 0.000 0.628 114 A CB -1.100 17.974 19.000 0.123 0.000 0.816 114 A HN 0.160 nan 8.150 nan 0.000 0.444 115 A N -0.291 122.664 122.820 0.225 0.000 1.877 115 A HA -0.007 4.314 4.320 0.002 0.000 0.216 115 A C 2.216 179.981 177.584 0.302 0.000 1.186 115 A CA 1.818 54.048 52.037 0.322 0.000 0.620 115 A CB -0.996 18.239 19.000 0.392 0.000 0.822 115 A HN 0.385 nan 8.150 nan 0.000 0.443 116 V N -1.152 118.882 119.914 0.200 0.000 2.255 116 V HA -0.314 3.807 4.120 0.002 0.000 0.247 116 V C 2.367 178.446 176.094 -0.026 0.000 1.051 116 V CA 2.244 64.454 62.300 -0.149 0.000 1.018 116 V CB -1.212 30.543 31.823 -0.113 0.000 0.641 116 V HN 0.699 nan 8.190 nan 0.000 0.445 117 Y N 0.679 121.008 120.300 0.048 0.000 2.069 117 Y HA -0.291 4.259 4.550 0.001 0.000 0.278 117 Y C 2.242 178.173 175.900 0.051 0.000 1.175 117 Y CA 1.917 60.066 58.100 0.080 0.000 1.134 117 Y CB -0.373 38.150 38.460 0.105 0.000 0.965 117 Y HN 0.187 nan 8.280 nan 0.000 0.498 118 I N -0.125 120.425 120.570 -0.033 0.000 2.163 118 I HA -0.271 3.899 4.170 0.002 0.000 0.240 118 I C 2.185 178.248 176.117 -0.089 0.000 1.081 118 I CA 1.927 63.151 61.300 -0.127 0.000 1.353 118 I CB -0.581 37.441 38.000 0.036 0.000 1.054 118 I HN 0.169 nan 8.210 nan 0.000 0.407 119 D N 0.732 121.126 120.400 -0.010 0.000 2.271 119 D HA -0.170 4.471 4.640 0.002 0.000 0.207 119 D C 1.827 178.111 176.300 -0.027 0.000 0.983 119 D CA 1.286 55.287 54.000 0.002 0.000 0.878 119 D CB 0.068 40.861 40.800 -0.011 0.000 0.920 119 D HN 0.311 nan 8.370 nan 0.000 0.479 120 S N -1.516 114.136 115.700 -0.080 0.000 2.743 120 S HA 0.323 4.794 4.470 0.002 0.000 0.230 120 S C 1.539 176.052 174.600 -0.145 0.000 0.950 120 S CA 0.145 58.279 58.200 -0.109 0.000 0.976 120 S CB -0.067 63.099 63.200 -0.057 0.000 0.779 120 S HN 0.386 nan 8.310 nan 0.000 0.487 121 G N 2.068 110.781 108.800 -0.144 0.000 2.179 121 G HA2 -0.339 3.622 3.960 0.002 0.000 0.257 121 G HA3 -0.339 3.622 3.960 0.002 0.000 0.257 121 G C 0.252 175.018 174.900 -0.223 0.000 1.010 121 G CA -0.101 44.910 45.100 -0.149 0.000 0.736 121 G HN 0.620 nan 8.290 nan 0.000 0.513 122 R N -0.985 119.271 120.500 -0.407 0.000 3.261 122 R HA -0.162 4.179 4.340 0.002 0.000 0.257 122 R C -0.436 175.658 176.300 -0.343 0.000 1.014 122 R CA 1.024 56.646 56.100 -0.796 0.000 0.681 122 R CB -1.401 28.549 30.300 -0.584 0.000 1.155 122 R HN 0.484 nan 8.270 nan 0.000 0.424 123 D N 0.041 120.368 120.400 -0.120 0.000 2.499 123 D HA 0.344 4.985 4.640 0.002 0.000 0.225 123 D C 1.194 177.682 176.300 0.313 0.000 1.124 123 D CA 0.566 54.631 54.000 0.108 0.000 0.938 123 D CB 0.771 41.626 40.800 0.091 0.000 1.014 123 D HN 0.349 nan 8.370 nan 0.000 0.517 124 A N 4.249 127.330 122.820 0.436 0.000 1.903 124 A HA -0.307 4.014 4.320 0.002 0.000 0.219 124 A C 1.928 179.708 177.584 0.326 0.000 1.191 124 A CA 1.819 54.145 52.037 0.480 0.000 0.638 124 A CB -0.600 18.640 19.000 0.399 0.000 0.823 124 A HN 0.647 nan 8.150 nan 0.000 0.451 125 N N -1.411 117.435 118.700 0.245 0.000 2.036 125 N HA -0.199 4.542 4.740 0.002 0.000 0.195 125 N C 1.532 177.101 175.510 0.099 0.000 1.037 125 N CA 1.792 54.937 53.050 0.158 0.000 0.855 125 N CB -0.375 38.202 38.487 0.151 0.000 1.033 125 N HN 0.536 nan 8.380 nan 0.000 0.423 126 F N 1.868 121.829 119.950 0.018 0.000 2.043 126 F HA -0.238 4.290 4.527 0.001 0.000 0.297 126 F C 2.321 178.074 175.800 -0.079 0.000 1.121 126 F CA 1.568 59.551 58.000 -0.028 0.000 1.199 126 F CB -1.019 37.961 39.000 -0.033 0.000 0.968 126 F HN -0.060 nan 8.300 nan 0.000 0.478 127 T N 1.041 115.523 114.554 -0.119 0.000 2.737 127 T HA -0.282 4.069 4.350 0.002 0.000 0.269 127 T C 2.119 176.485 174.700 -0.557 0.000 1.040 127 T CA 1.785 63.753 62.100 -0.219 0.000 1.142 127 T CB -0.448 68.570 68.868 0.251 0.000 0.861 127 T HN 0.304 nan 8.240 nan 0.000 0.456 128 R N 0.715 120.845 120.500 -0.617 0.000 2.073 128 R HA -0.115 4.225 4.340 0.002 0.000 0.234 128 R C 2.344 178.034 176.300 -1.016 0.000 1.134 128 R CA 1.329 56.677 56.100 -1.253 0.000 0.952 128 R CB -0.068 29.815 30.300 -0.695 0.000 0.850 128 R HN 0.253 nan 8.270 nan 0.000 0.433 129 E N 0.873 120.742 120.200 -0.552 0.000 2.051 129 E HA -0.202 4.149 4.350 0.002 0.000 0.192 129 E C 1.964 178.349 176.600 -0.359 0.000 0.991 129 E CA 0.885 57.088 56.400 -0.329 0.000 0.799 129 E CB -0.454 29.137 29.700 -0.182 0.000 0.748 129 E HN 0.231 nan 8.360 nan 0.000 0.449 130 L N 0.508 121.441 121.223 -0.483 0.000 2.081 130 L HA -0.190 4.151 4.340 0.002 0.000 0.212 130 L C 2.194 178.915 176.870 -0.250 0.000 1.080 130 L CA 1.546 56.180 54.840 -0.343 0.000 0.754 130 L CB -0.737 41.082 42.059 -0.400 0.000 0.893 130 L HN 0.058 nan 8.230 nan 0.000 0.433 131 F N -1.201 118.323 119.950 -0.710 0.000 2.084 131 F HA -0.244 4.284 4.527 0.001 0.000 0.296 131 F C 2.165 177.722 175.800 -0.405 0.000 1.111 131 F CA 1.615 59.068 58.000 -0.912 0.000 1.224 131 F CB -0.540 37.531 39.000 -1.547 0.000 0.991 131 F HN 0.114 nan 8.300 nan 0.000 0.471 132 Y N 0.821 120.956 120.300 -0.274 0.000 2.274 132 Y HA -0.210 4.341 4.550 0.001 0.000 0.290 132 Y C 2.409 178.162 175.900 -0.244 0.000 1.145 132 Y CA 1.441 59.415 58.100 -0.209 0.000 1.203 132 Y CB -1.411 36.977 38.460 -0.120 0.000 0.984 132 Y HN 0.112 nan 8.280 nan 0.000 0.533 133 K N 0.801 121.144 120.400 -0.095 0.000 2.044 133 K HA -0.181 4.140 4.320 0.002 0.000 0.210 133 K C 1.643 178.116 176.600 -0.212 0.000 1.049 133 K CA 1.894 58.104 56.287 -0.128 0.000 0.927 133 K CB -0.652 31.771 32.500 -0.129 0.000 0.713 133 K HN 0.366 nan 8.250 nan 0.000 0.443 134 L N -1.499 119.491 121.223 -0.389 0.000 2.145 134 L HA 0.105 4.446 4.340 0.002 0.000 0.201 134 L C 1.532 177.979 176.870 -0.705 0.000 1.075 134 L CA 0.568 55.027 54.840 -0.635 0.000 0.773 134 L CB -0.176 41.294 42.059 -0.981 0.000 0.936 134 L HN 0.058 nan 8.230 nan 0.000 0.451 135 F N -0.605 119.169 119.950 -0.293 0.000 2.678 135 F HA 0.193 4.721 4.527 0.002 0.000 0.305 135 F C 2.122 177.849 175.800 -0.121 0.000 1.090 135 F CA -0.387 57.462 58.000 -0.252 0.000 1.272 135 F CB -0.285 38.432 39.000 -0.470 0.000 1.060 135 F HN -0.127 nan 8.300 nan 0.000 0.576 136 K N 1.491 121.910 120.400 0.033 0.000 2.001 136 K HA -0.292 4.029 4.320 0.002 0.000 0.214 136 K C 2.145 178.728 176.600 -0.029 0.000 1.050 136 K CA 2.269 58.559 56.287 0.005 0.000 0.934 136 K CB -0.174 32.272 32.500 -0.089 0.000 0.718 136 K HN 0.369 nan 8.250 nan 0.000 0.443 137 E N 0.331 120.508 120.200 -0.038 0.000 2.051 137 E HA -0.231 4.120 4.350 0.002 0.000 0.192 137 E C 1.583 178.203 176.600 0.033 0.000 0.991 137 E CA 1.814 58.194 56.400 -0.034 0.000 0.799 137 E CB -0.046 29.633 29.700 -0.036 0.000 0.748 137 E HN 0.345 nan 8.360 nan 0.000 0.449 138 D N 0.646 121.100 120.400 0.090 0.000 2.106 138 D HA -0.213 4.428 4.640 0.002 0.000 0.191 138 D C 2.171 178.608 176.300 0.227 0.000 0.997 138 D CA 1.634 55.732 54.000 0.163 0.000 0.834 138 D CB -0.277 40.648 40.800 0.208 0.000 0.956 138 D HN 0.361 nan 8.370 nan 0.000 0.448 139 I N 0.552 121.265 120.570 0.239 0.000 2.142 139 I HA -0.263 3.908 4.170 0.002 0.000 0.240 139 I C 2.372 178.540 176.117 0.085 0.000 1.078 139 I CA 0.581 62.000 61.300 0.199 0.000 1.343 139 I CB -0.237 37.889 38.000 0.210 0.000 1.046 139 I HN -0.018 nan 8.210 nan 0.000 0.405 140 L N 0.455 121.696 121.223 0.030 0.000 2.043 140 L HA -0.248 4.093 4.340 0.002 0.000 0.212 140 L C 2.784 179.660 176.870 0.011 0.000 1.075 140 L CA 1.813 56.638 54.840 -0.025 0.000 0.752 140 L CB -1.367 40.602 42.059 -0.150 0.000 0.891 140 L HN 0.243 nan 8.230 nan 0.000 0.432 141 S N -0.931 114.789 115.700 0.033 0.000 2.365 141 S HA -0.229 4.242 4.470 0.002 0.000 0.225 141 S C 2.080 176.723 174.600 0.073 0.000 1.039 141 S CA 1.474 59.705 58.200 0.051 0.000 1.033 141 S CB -0.162 63.080 63.200 0.070 0.000 0.887 141 S HN 0.474 nan 8.310 nan 0.000 0.447 142 A N 0.742 123.625 122.820 0.105 0.000 2.016 142 A HA 0.183 4.504 4.320 0.002 0.000 0.217 142 A C 2.091 179.707 177.584 0.053 0.000 1.162 142 A CA 0.885 52.986 52.037 0.107 0.000 0.662 142 A CB -0.569 18.518 19.000 0.144 0.000 0.812 142 A HN 0.620 nan 8.150 nan 0.000 0.450 143 I N -0.320 120.271 120.570 0.035 0.000 2.179 143 I HA -0.280 3.891 4.170 0.002 0.000 0.242 143 I C 2.176 178.340 176.117 0.077 0.000 1.088 143 I CA 1.723 63.047 61.300 0.041 0.000 1.357 143 I CB -0.167 37.870 38.000 0.062 0.000 1.051 143 I HN 0.321 nan 8.210 nan 0.000 0.409 144 K N 0.262 120.705 120.400 0.071 0.000 2.323 144 K HA -0.061 4.260 4.320 0.002 0.000 0.197 144 K C 1.847 178.484 176.600 0.062 0.000 1.043 144 K CA 0.513 56.846 56.287 0.077 0.000 0.997 144 K CB -0.004 32.528 32.500 0.054 0.000 0.807 144 K HN 0.409 nan 8.250 nan 0.000 0.497 145 E N 1.343 121.572 120.200 0.049 0.000 2.107 145 E HA -0.041 4.310 4.350 0.002 0.000 0.191 145 E C 0.547 177.164 176.600 0.028 0.000 0.982 145 E CA 0.890 57.312 56.400 0.036 0.000 0.809 145 E CB 0.039 29.761 29.700 0.036 0.000 0.756 145 E HN 0.132 nan 8.360 nan 0.000 0.459 146 G N 0.687 109.503 108.800 0.026 0.000 2.617 146 G HA2 -0.128 3.833 3.960 0.002 0.000 0.686 146 G HA3 -0.128 3.833 3.960 0.002 0.000 0.686 146 G C -1.266 173.590 174.900 -0.074 0.000 1.214 146 G CA -0.346 44.753 45.100 -0.002 0.000 0.796 146 G HN 0.196 nan 8.290 nan 0.000 0.654 147 R N 0.785 121.197 120.500 -0.147 0.000 2.207 147 R HA 0.482 4.823 4.340 0.002 0.000 0.334 147 R C 0.377 176.534 176.300 -0.237 0.000 1.013 147 R CA -0.687 55.231 56.100 -0.304 0.000 0.858 147 R CB 0.948 30.984 30.300 -0.441 0.000 1.094 147 R HN 0.642 nan 8.270 nan 0.000 0.457 148 V N 6.996 126.775 119.914 -0.225 0.000 2.055 148 V HA 0.064 4.185 4.120 0.002 0.000 0.248 148 V C 0.707 176.684 176.094 -0.195 0.000 1.476 148 V CA -0.210 61.992 62.300 -0.164 0.000 1.417 148 V CB -0.712 31.039 31.823 -0.119 0.000 1.465 148 V HN 0.552 nan 8.190 nan 0.000 0.502 149 K N 2.376 122.659 120.400 -0.196 0.000 2.586 149 K HA -0.050 4.271 4.320 0.002 0.000 0.280 149 K C 0.391 176.856 176.600 -0.224 0.000 0.972 149 K CA 0.409 56.580 56.287 -0.193 0.000 1.040 149 K CB 0.624 33.040 32.500 -0.140 0.000 0.870 149 K HN 0.421 nan 8.250 nan 0.000 0.497 150 K N 2.362 122.575 120.400 -0.312 0.000 2.339 150 K HA -0.046 4.275 4.320 0.002 0.000 0.286 150 K C -0.241 175.967 176.600 -0.653 0.000 1.050 150 K CA -0.180 55.799 56.287 -0.513 0.000 0.956 150 K CB 0.549 32.620 32.500 -0.716 0.000 0.990 150 K HN 0.441 nan 8.250 nan 0.000 0.475 151 D N 4.903 125.053 120.400 -0.416 0.000 2.551 151 D HA -0.018 4.622 4.640 0.002 0.000 0.223 151 D C 0.272 176.440 176.300 -0.219 0.000 1.144 151 D CA 0.058 53.903 54.000 -0.259 0.000 1.025 151 D CB 0.056 40.772 40.800 -0.140 0.000 1.085 151 D HN 0.492 nan 8.370 nan 0.000 0.506 152 Y N 1.813 122.115 120.300 0.002 0.000 2.224 152 Y HA -0.182 4.369 4.550 0.001 0.000 0.289 152 Y C 2.370 178.299 175.900 0.049 0.000 1.146 152 Y CA 0.942 59.057 58.100 0.024 0.000 1.182 152 Y CB -0.151 38.328 38.460 0.031 0.000 0.983 152 Y HN 0.221 nan 8.280 nan 0.000 0.524 153 K N -0.349 120.158 120.400 0.178 0.000 1.978 153 K HA -0.177 4.144 4.320 0.002 0.000 0.214 153 K C 2.064 178.741 176.600 0.128 0.000 1.049 153 K CA 2.205 58.589 56.287 0.162 0.000 0.939 153 K CB -0.760 31.769 32.500 0.049 0.000 0.721 153 K HN 0.235 nan 8.250 nan 0.000 0.441 154 T N 2.093 116.683 114.554 0.061 0.000 2.665 154 T HA -0.168 4.183 4.350 0.002 0.000 0.268 154 T C 2.004 176.734 174.700 0.051 0.000 1.035 154 T CA 1.514 63.640 62.100 0.044 0.000 1.151 154 T CB -0.354 68.517 68.868 0.005 0.000 0.862 154 T HN 0.150 nan 8.240 nan 0.000 0.438 155 I N 1.006 121.603 120.570 0.045 0.000 2.118 155 I HA -0.175 3.996 4.170 0.002 0.000 0.241 155 I C 2.538 178.697 176.117 0.070 0.000 1.070 155 I CA 1.090 62.418 61.300 0.047 0.000 1.327 155 I CB -0.512 37.522 38.000 0.056 0.000 1.034 155 I HN 0.212 nan 8.210 nan 0.000 0.405 156 L N 0.975 122.264 121.223 0.110 0.000 2.043 156 L HA -0.285 4.056 4.340 0.002 0.000 0.212 156 L C 2.508 179.439 176.870 0.101 0.000 1.075 156 L CA 2.185 57.094 54.840 0.115 0.000 0.752 156 L CB -0.898 41.258 42.059 0.163 0.000 0.891 156 L HN 0.462 nan 8.230 nan 0.000 0.432 157 Q N -0.169 119.695 119.800 0.107 0.000 2.119 157 Q HA -0.217 4.124 4.340 0.002 0.000 0.201 157 Q C 1.776 177.813 176.000 0.062 0.000 0.972 157 Q CA 1.719 57.579 55.803 0.095 0.000 0.847 157 Q CB -0.037 28.760 28.738 0.098 0.000 0.903 157 Q HN 0.585 nan 8.270 nan 0.000 0.433 158 E N 0.014 120.239 120.200 0.043 0.000 2.338 158 E HA -0.102 4.249 4.350 0.002 0.000 0.197 158 E C 1.695 178.293 176.600 -0.002 0.000 1.007 158 E CA 0.741 57.151 56.400 0.018 0.000 0.849 158 E CB 0.124 29.830 29.700 0.010 0.000 0.774 158 E HN 0.515 nan 8.360 nan 0.000 0.506 159 I N 0.512 121.082 120.570 0.000 0.000 2.385 159 I HA -0.166 4.005 4.170 0.002 0.000 0.244 159 I C 2.735 178.806 176.117 -0.077 0.000 1.089 159 I CA 1.273 62.544 61.300 -0.050 0.000 1.410 159 I CB -0.483 37.491 38.000 -0.043 0.000 1.117 159 I HN 0.126 nan 8.210 nan 0.000 0.429 160 T N -1.270 113.299 114.554 0.025 0.000 2.929 160 T HA -0.253 4.098 4.350 0.002 0.000 0.271 160 T C 1.736 176.506 174.700 0.117 0.000 1.085 160 T CA 1.489 63.676 62.100 0.145 0.000 1.125 160 T CB -0.275 68.767 68.868 0.289 0.000 0.874 160 T HN 0.194 nan 8.240 nan 0.000 0.494 161 Q N 1.161 120.996 119.800 0.058 0.000 2.187 161 Q HA 0.129 4.470 4.340 0.002 0.000 0.199 161 Q C 2.209 178.210 176.000 0.001 0.000 0.957 161 Q CA 1.383 57.215 55.803 0.049 0.000 0.857 161 Q CB -0.237 28.524 28.738 0.039 0.000 0.929 161 Q HN 0.515 nan 8.270 nan 0.000 0.453 162 K N -0.168 120.201 120.400 -0.050 0.000 2.062 162 K HA 0.028 4.349 4.320 0.002 0.000 0.205 162 K C 1.723 178.227 176.600 -0.160 0.000 1.051 162 K CA 1.303 57.537 56.287 -0.089 0.000 0.941 162 K CB 0.121 32.563 32.500 -0.097 0.000 0.719 162 K HN 0.129 nan 8.250 nan 0.000 0.440 163 R N -1.663 118.651 120.500 -0.310 0.000 2.223 163 R HA 0.056 4.397 4.340 0.002 0.000 0.198 163 R C 0.764 176.704 176.300 -0.600 0.000 0.984 163 R CA 0.700 56.453 56.100 -0.579 0.000 1.018 163 R CB 0.315 29.997 30.300 -1.031 0.000 0.945 163 R HN 0.291 nan 8.270 nan 0.000 0.479 164 W N 0.323 121.639 121.300 0.025 0.000 2.079 164 W HA 0.266 4.926 4.660 0.002 0.000 0.285 164 W C 0.138 176.667 176.519 0.017 0.000 0.891 164 W CA -0.560 56.800 57.345 0.024 0.000 1.308 164 W CB 0.398 29.878 29.460 0.033 0.000 1.047 164 W HN -0.022 nan 8.180 nan 0.000 0.522 165 K N 1.003 121.507 120.400 0.173 0.000 3.274 165 K HA -0.210 4.111 4.320 0.002 0.000 0.300 165 K C -0.201 176.474 176.600 0.126 0.000 1.230 165 K CA 1.151 57.507 56.287 0.115 0.000 0.884 165 K CB -1.254 31.300 32.500 0.090 0.000 1.242 165 K HN 0.011 nan 8.250 nan 0.000 0.467 166 E N 1.187 121.494 120.200 0.179 0.000 2.224 166 E HA 0.185 4.536 4.350 0.002 0.000 0.265 166 E C -0.206 176.478 176.600 0.140 0.000 0.878 166 E CA -0.765 55.717 56.400 0.137 0.000 0.759 166 E CB 1.513 31.286 29.700 0.121 0.000 1.164 166 E HN 0.286 nan 8.360 nan 0.000 0.414 167 R N 2.129 122.685 120.500 0.094 0.000 2.531 167 R HA 0.494 4.835 4.340 0.002 0.000 0.273 167 R C -2.116 174.221 176.300 0.061 0.000 1.070 167 R CA -1.362 54.792 56.100 0.089 0.000 1.112 167 R CB -0.076 30.272 30.300 0.079 0.000 1.049 167 R HN 0.148 nan 8.270 nan 0.000 0.508 168 P HA 0.004 nan 4.420 nan 0.000 0.272 168 P C -1.165 176.061 177.300 -0.122 0.000 1.240 168 P CA -0.172 62.883 63.100 -0.074 0.000 0.791 168 P CB 0.612 32.221 31.700 -0.151 0.000 0.978 169 E N 0.625 120.688 120.200 -0.227 0.000 2.224 169 E HA 0.397 4.748 4.350 0.002 0.000 0.265 169 E C -1.205 175.230 176.600 -0.274 0.000 0.878 169 E CA -0.849 55.463 56.400 -0.146 0.000 0.759 169 E CB 0.850 30.512 29.700 -0.063 0.000 1.164 169 E HN 0.326 nan 8.360 nan 0.000 0.414 170 Y N 1.589 121.902 120.300 0.021 0.000 2.352 170 Y HA 0.472 5.023 4.550 0.002 0.000 0.326 170 Y C 0.422 176.332 175.900 0.017 0.000 1.166 170 Y CA -0.790 57.322 58.100 0.020 0.000 1.182 170 Y CB 1.817 40.286 38.460 0.015 0.000 1.216 170 Y HN 0.482 nan 8.280 nan 0.000 0.474 171 R N 3.015 123.613 120.500 0.163 0.000 2.522 171 R HA 0.382 4.723 4.340 0.002 0.000 0.283 171 R C -2.141 174.221 176.300 0.102 0.000 1.074 171 R CA -1.003 55.159 56.100 0.102 0.000 0.925 171 R CB 1.224 31.557 30.300 0.056 0.000 1.205 171 R HN 0.736 nan 8.270 nan 0.000 0.436 172 L N 5.855 127.134 121.223 0.095 0.000 2.410 172 L HA 0.133 4.474 4.340 0.002 0.000 0.273 172 L C 0.443 177.365 176.870 0.088 0.000 1.144 172 L CA 0.339 55.243 54.840 0.106 0.000 0.863 172 L CB 0.711 42.839 42.059 0.115 0.000 1.140 172 L HN 0.760 nan 8.230 nan 0.000 0.463 173 I N 2.151 122.775 120.570 0.090 0.000 2.927 173 I HA 0.165 4.336 4.170 0.002 0.000 0.268 173 I C 0.774 176.925 176.117 0.057 0.000 1.153 173 I CA 0.971 62.310 61.300 0.065 0.000 1.459 173 I CB -0.709 37.326 38.000 0.058 0.000 1.149 173 I HN 0.791 nan 8.210 nan 0.000 0.443 174 S N 0.404 116.145 115.700 0.068 0.000 2.636 174 S HA 0.638 5.109 4.470 0.002 0.000 0.268 174 S C -0.837 173.772 174.600 0.015 0.000 1.159 174 S CA -0.648 57.574 58.200 0.037 0.000 0.815 174 S CB 2.255 65.467 63.200 0.020 0.000 1.130 174 S HN 0.027 nan 8.310 nan 0.000 0.471 175 V N -0.803 119.077 119.914 -0.057 0.000 2.624 175 V HA 0.871 4.992 4.120 0.002 0.000 0.294 175 V C -0.957 175.043 176.094 -0.158 0.000 1.077 175 V CA -0.516 61.661 62.300 -0.205 0.000 0.905 175 V CB 0.355 32.024 31.823 -0.257 0.000 1.025 175 V HN 1.308 nan 8.190 nan 0.000 0.440 176 E N 4.092 124.196 120.200 -0.160 0.000 2.355 176 E HA 0.991 5.342 4.350 0.002 0.000 0.261 176 E C 0.178 176.731 176.600 -0.078 0.000 0.943 176 E CA -0.217 56.132 56.400 -0.084 0.000 0.806 176 E CB 1.855 31.527 29.700 -0.046 0.000 1.286 176 E HN 2.374 nan 8.360 nan 0.000 0.424 177 G N 0.253 109.038 108.800 -0.024 0.000 2.730 177 G HA2 -0.062 3.898 3.960 0.002 0.000 0.686 177 G HA3 -0.062 3.898 3.960 0.002 0.000 0.686 177 G C -2.615 172.315 174.900 0.050 0.000 1.343 177 G CA -0.574 44.531 45.100 0.008 0.000 0.826 177 G HN 0.637 nan 8.290 nan 0.000 0.582 178 P HA 0.245 nan 4.420 nan 0.000 0.269 178 P C 0.938 178.361 177.300 0.205 0.000 1.209 178 P CA -0.114 63.019 63.100 0.054 0.000 0.776 178 P CB 0.147 31.853 31.700 0.011 0.000 0.876 179 H N 0.577 119.644 119.070 -0.005 0.000 2.518 179 H HA -0.200 4.357 4.556 0.002 0.000 0.294 179 H C 1.469 176.868 175.328 0.119 0.000 1.083 179 H CA 0.993 57.055 56.048 0.024 0.000 1.264 179 H CB -0.199 29.557 29.762 -0.009 0.000 1.370 179 H HN 0.700 nan 8.280 nan 0.000 0.560 180 H N -0.800 118.337 119.070 0.112 0.000 2.553 180 H HA 0.267 4.824 4.556 0.002 0.000 0.265 180 H C 0.445 175.807 175.328 0.057 0.000 0.964 180 H CA -0.125 55.966 56.048 0.071 0.000 1.156 180 H CB 0.515 30.305 29.762 0.047 0.000 1.411 180 H HN 0.042 nan 8.280 nan 0.000 0.558 181 K N 1.581 122.133 120.400 0.254 0.000 3.394 181 K HA 0.180 4.501 4.320 0.002 0.000 0.166 181 K C -0.836 175.804 176.600 0.065 0.000 1.063 181 K CA -0.289 56.035 56.287 0.063 0.000 0.764 181 K CB 1.217 33.669 32.500 -0.080 0.000 0.870 181 K HN 0.126 nan 8.250 nan 0.000 0.556 182 K N 1.313 121.733 120.400 0.033 0.000 2.380 182 K HA 0.091 4.412 4.320 0.002 0.000 0.267 182 K C 0.102 176.600 176.600 -0.170 0.000 0.990 182 K CA 0.244 56.443 56.287 -0.146 0.000 0.946 182 K CB 0.550 32.818 32.500 -0.385 0.000 0.937 182 K HN -0.068 nan 8.250 nan 0.000 0.491 183 K N 3.696 123.941 120.400 -0.259 0.000 2.535 183 K HA 0.219 4.540 4.320 0.002 0.000 0.253 183 K C -1.377 175.114 176.600 -0.182 0.000 0.953 183 K CA -0.421 55.802 56.287 -0.107 0.000 0.863 183 K CB 0.415 32.895 32.500 -0.034 0.000 1.111 183 K HN 0.309 nan 8.250 nan 0.000 0.431 184 F N 3.647 123.609 119.950 0.021 0.000 2.378 184 F HA 0.513 5.041 4.527 0.001 0.000 0.325 184 F C 0.747 176.560 175.800 0.022 0.000 1.097 184 F CA -0.668 57.344 58.000 0.020 0.000 1.079 184 F CB 0.970 39.978 39.000 0.014 0.000 1.240 184 F HN 0.221 nan 8.300 nan 0.000 0.519 185 I N 2.356 123.061 120.570 0.224 0.000 2.529 185 I HA 0.341 4.512 4.170 0.002 0.000 0.284 185 I C -1.306 174.892 176.117 0.135 0.000 1.088 185 I CA -0.544 60.839 61.300 0.138 0.000 1.062 185 I CB 1.691 39.742 38.000 0.085 0.000 1.218 185 I HN 0.197 nan 8.210 nan 0.000 0.442 186 V N 4.752 124.741 119.914 0.124 0.000 2.919 186 V HA 0.460 4.581 4.120 0.002 0.000 0.316 186 V C -0.267 175.897 176.094 0.117 0.000 1.077 186 V CA -0.714 61.661 62.300 0.125 0.000 0.977 186 V CB 2.309 34.213 31.823 0.135 0.000 1.039 186 V HN 0.730 nan 8.190 nan 0.000 0.441 187 E N 1.816 122.083 120.200 0.112 0.000 2.182 187 E HA 0.668 5.019 4.350 0.002 0.000 0.258 187 E C -0.608 176.027 176.600 0.058 0.000 0.879 187 E CA -0.581 55.865 56.400 0.077 0.000 0.754 187 E CB 1.505 31.233 29.700 0.047 0.000 1.162 187 E HN 0.918 nan 8.360 nan 0.000 0.419 188 A N 5.065 127.905 122.820 0.033 0.000 2.310 188 A HA 0.494 4.815 4.320 0.002 0.000 0.299 188 A C -0.512 176.995 177.584 -0.128 0.000 1.147 188 A CA -0.492 51.455 52.037 -0.150 0.000 0.818 188 A CB 0.900 19.824 19.000 -0.127 0.000 1.096 188 A HN 0.563 nan 8.150 nan 0.000 0.495 189 K N 1.610 121.894 120.400 -0.193 0.000 2.502 189 K HA 0.623 4.944 4.320 0.002 0.000 0.257 189 K C -2.458 174.085 176.600 -0.094 0.000 0.938 189 K CA -0.609 55.620 56.287 -0.096 0.000 0.819 189 K CB 1.871 34.323 32.500 -0.080 0.000 1.333 189 K HN 0.596 nan 8.250 nan 0.000 0.434 190 I N 3.861 124.419 120.570 -0.021 0.000 2.534 190 I HA 0.228 4.399 4.170 0.002 0.000 0.286 190 I C 0.175 176.198 176.117 -0.156 0.000 1.094 190 I CA 0.183 61.473 61.300 -0.016 0.000 1.055 190 I CB 1.463 39.556 38.000 0.155 0.000 1.225 190 I HN 0.957 nan 8.210 nan 0.000 0.435 191 K N 4.740 124.971 120.400 -0.283 0.000 9.075 191 K HA -0.260 4.060 4.320 0.002 0.000 0.427 191 K C 0.059 176.411 176.600 -0.413 0.000 0.528 191 K CA 2.467 58.484 56.287 -0.450 0.000 1.510 191 K CB -0.913 31.091 32.500 -0.826 0.000 0.798 191 K HN 0.661 nan 8.250 nan 0.000 1.089 192 E N -0.774 119.054 120.200 -0.620 0.000 3.029 192 E HA 0.192 4.543 4.350 0.002 0.000 0.196 192 E C -0.806 175.434 176.600 -0.600 0.000 0.973 192 E CA -0.031 56.033 56.400 -0.560 0.000 1.242 192 E CB 0.507 29.869 29.700 -0.562 0.000 1.056 192 E HN 0.362 nan 8.360 nan 0.000 0.469 193 Y N 0.294 120.530 120.300 -0.107 0.000 2.468 193 Y HA 0.575 5.125 4.550 0.002 0.000 0.342 193 Y C 0.563 176.433 175.900 -0.050 0.000 1.021 193 Y CA -0.778 57.288 58.100 -0.056 0.000 1.079 193 Y CB 1.519 39.965 38.460 -0.023 0.000 1.226 193 Y HN -0.251 nan 8.280 nan 0.000 0.460 194 R N 0.529 121.105 120.500 0.128 0.000 2.725 194 R HA 0.818 5.159 4.340 0.002 0.000 0.277 194 R C -1.250 175.082 176.300 0.055 0.000 0.987 194 R CA -0.997 55.138 56.100 0.058 0.000 0.901 194 R CB 2.520 32.834 30.300 0.024 0.000 1.207 194 R HN 0.812 nan 8.270 nan 0.000 0.463 195 T N -0.876 113.700 114.554 0.037 0.000 2.885 195 T HA 0.511 4.861 4.350 0.002 0.000 0.322 195 T C -0.760 173.964 174.700 0.040 0.000 1.387 195 T CA -0.898 61.223 62.100 0.035 0.000 1.041 195 T CB 1.182 70.068 68.868 0.030 0.000 1.287 195 T HN 0.247 nan 8.240 nan 0.000 0.491 196 L N 0.723 121.970 121.223 0.038 0.000 2.322 196 L HA 0.924 5.265 4.340 0.002 0.000 0.269 196 L C 0.529 177.428 176.870 0.049 0.000 1.012 196 L CA -0.982 53.887 54.840 0.048 0.000 0.815 196 L CB 2.073 44.157 42.059 0.042 0.000 1.295 196 L HN 1.125 nan 8.230 nan 0.000 0.438 197 G N 0.572 109.410 108.800 0.063 0.000 2.742 197 G HA2 0.584 4.545 3.960 0.002 0.000 0.296 197 G HA3 0.584 4.545 3.960 0.002 0.000 0.296 197 G C -1.902 173.042 174.900 0.072 0.000 1.436 197 G CA -0.366 44.769 45.100 0.058 0.000 0.928 197 G HN 0.645 nan 8.290 nan 0.000 0.520 198 E N 0.120 120.359 120.200 0.066 0.000 2.340 198 E HA 0.834 5.185 4.350 0.002 0.000 0.273 198 E C -0.131 176.521 176.600 0.087 0.000 0.891 198 E CA -1.121 55.332 56.400 0.088 0.000 0.757 198 E CB 2.614 32.357 29.700 0.073 0.000 1.231 198 E HN 1.096 nan 8.360 nan 0.000 0.439 199 G N 0.907 109.785 108.800 0.130 0.000 2.548 199 G HA2 0.209 4.170 3.960 0.002 0.000 0.301 199 G HA3 0.209 4.170 3.960 0.002 0.000 0.301 199 G C -0.388 174.633 174.900 0.202 0.000 1.349 199 G CA -0.518 44.653 45.100 0.119 0.000 0.792 199 G HN 0.540 nan 8.290 nan 0.000 0.481 200 K N -1.165 119.330 120.400 0.158 0.000 2.486 200 K HA 0.232 4.553 4.320 0.002 0.000 0.194 200 K C 0.736 177.509 176.600 0.288 0.000 1.033 200 K CA 0.987 57.401 56.287 0.210 0.000 1.004 200 K CB 0.061 32.629 32.500 0.112 0.000 0.798 200 K HN 0.619 nan 8.250 nan 0.000 0.495 201 S N -0.595 115.169 115.700 0.107 0.000 2.607 201 S HA 0.336 4.807 4.470 0.002 0.000 0.273 201 S C 0.158 174.474 174.600 -0.473 0.000 1.148 201 S CA -1.111 56.942 58.200 -0.244 0.000 0.833 201 S CB 2.112 65.222 63.200 -0.150 0.000 1.130 201 S HN 0.043 nan 8.310 nan 0.000 0.470 202 K N 0.963 120.883 120.400 -0.801 0.000 2.026 202 K HA -0.052 4.269 4.320 0.002 0.000 0.208 202 K C 1.891 178.325 176.600 -0.277 0.000 1.048 202 K CA 1.360 57.324 56.287 -0.539 0.000 0.929 202 K CB -0.306 31.899 32.500 -0.490 0.000 0.713 202 K HN 0.531 nan 8.250 nan 0.000 0.439 203 K N 1.082 121.335 120.400 -0.245 0.000 2.020 203 K HA -0.249 4.072 4.320 0.002 0.000 0.212 203 K C 2.240 178.763 176.600 -0.128 0.000 1.050 203 K CA 1.770 57.948 56.287 -0.182 0.000 0.929 203 K CB -0.108 32.306 32.500 -0.144 0.000 0.714 203 K HN 0.230 nan 8.250 nan 0.000 0.443 204 E N 0.277 120.420 120.200 -0.095 0.000 2.058 204 E HA -0.242 4.109 4.350 0.002 0.000 0.194 204 E C 1.902 178.494 176.600 -0.013 0.000 0.997 204 E CA 1.325 57.704 56.400 -0.035 0.000 0.801 204 E CB -0.092 29.601 29.700 -0.012 0.000 0.746 204 E HN 0.348 nan 8.360 nan 0.000 0.450 205 A N 1.032 123.840 122.820 -0.019 0.000 1.877 205 A HA -0.247 4.073 4.320 0.002 0.000 0.216 205 A C 1.927 179.523 177.584 0.020 0.000 1.186 205 A CA 1.825 53.877 52.037 0.025 0.000 0.620 205 A CB -0.640 18.395 19.000 0.059 0.000 0.822 205 A HN 0.381 nan 8.150 nan 0.000 0.443 206 E N -0.468 119.702 120.200 -0.050 0.000 2.118 206 E HA -0.230 4.121 4.350 0.002 0.000 0.195 206 E C 2.302 178.895 176.600 -0.011 0.000 0.992 206 E CA 1.319 57.655 56.400 -0.107 0.000 0.804 206 E CB -0.137 29.298 29.700 -0.441 0.000 0.741 206 E HN 0.606 nan 8.360 nan 0.000 0.458 207 Q N 0.372 120.172 119.800 -0.001 0.000 1.990 207 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 207 Q C 2.227 178.285 176.000 0.097 0.000 0.980 207 Q CA 1.054 56.919 55.803 0.104 0.000 0.832 207 Q CB -0.318 28.497 28.738 0.128 0.000 0.897 207 Q HN 0.089 nan 8.270 nan 0.000 0.427 208 R N 0.435 120.964 120.500 0.049 0.000 2.211 208 R HA -0.134 4.207 4.340 0.002 0.000 0.240 208 R C 1.973 178.267 176.300 -0.011 0.000 1.144 208 R CA 1.327 57.421 56.100 -0.010 0.000 0.992 208 R CB -0.254 30.053 30.300 0.013 0.000 0.869 208 R HN 0.304 nan 8.270 nan 0.000 0.462 209 A N -0.494 122.362 122.820 0.060 0.000 1.887 209 A HA 0.176 4.497 4.320 0.002 0.000 0.212 209 A C 2.155 179.804 177.584 0.109 0.000 1.198 209 A CA 0.822 52.915 52.037 0.093 0.000 0.628 209 A CB -0.595 18.504 19.000 0.164 0.000 0.847 209 A HN 0.323 nan 8.150 nan 0.000 0.449 210 A N -0.096 122.849 122.820 0.207 0.000 2.070 210 A HA -0.139 4.182 4.320 0.002 0.000 0.220 210 A C 1.885 179.522 177.584 0.088 0.000 1.159 210 A CA 1.749 53.918 52.037 0.220 0.000 0.656 210 A CB -0.424 18.788 19.000 0.353 0.000 0.800 210 A HN 0.706 nan 8.150 nan 0.000 0.453 211 E N -0.101 120.068 120.200 -0.052 0.000 2.005 211 E HA -0.170 4.181 4.350 0.002 0.000 0.191 211 E C 1.773 178.269 176.600 -0.174 0.000 0.987 211 E CA 0.943 57.151 56.400 -0.320 0.000 0.814 211 E CB -0.193 29.075 29.700 -0.721 0.000 0.772 211 E HN 0.550 nan 8.360 nan 0.000 0.453 212 E N 0.554 120.678 120.200 -0.126 0.000 2.171 212 E HA -0.215 4.136 4.350 0.002 0.000 0.197 212 E C 2.152 178.732 176.600 -0.034 0.000 0.997 212 E CA 0.684 57.043 56.400 -0.069 0.000 0.810 212 E CB -0.216 29.461 29.700 -0.038 0.000 0.738 212 E HN 0.263 nan 8.360 nan 0.000 0.467 213 L N 0.849 122.065 121.223 -0.011 0.000 2.201 213 L HA -0.088 4.253 4.340 0.002 0.000 0.212 213 L C 1.992 178.858 176.870 -0.006 0.000 1.105 213 L CA 1.220 56.064 54.840 0.006 0.000 0.775 213 L CB -0.203 41.874 42.059 0.030 0.000 0.913 213 L HN 0.037 nan 8.230 nan 0.000 0.440 214 I N -1.205 119.362 120.570 -0.004 0.000 2.400 214 I HA -0.145 4.026 4.170 0.002 0.000 0.248 214 I C 2.308 178.411 176.117 -0.023 0.000 1.109 214 I CA 0.449 61.748 61.300 -0.000 0.000 1.425 214 I CB -0.433 37.588 38.000 0.035 0.000 1.094 214 I HN 0.120 nan 8.210 nan 0.000 0.425 215 K N 0.984 121.365 120.400 -0.032 0.000 2.211 215 K HA -0.125 4.196 4.320 0.002 0.000 0.204 215 K C 1.796 178.376 176.600 -0.034 0.000 1.047 215 K CA 1.327 57.596 56.287 -0.030 0.000 0.935 215 K CB -0.008 32.470 32.500 -0.037 0.000 0.728 215 K HN 0.236 nan 8.250 nan 0.000 0.452 216 L N -0.130 121.066 121.223 -0.045 0.000 2.513 216 L HA 0.029 4.370 4.340 0.002 0.000 0.222 216 L C 1.683 178.478 176.870 -0.125 0.000 1.096 216 L CA 0.270 55.073 54.840 -0.061 0.000 0.857 216 L CB -0.499 41.535 42.059 -0.042 0.000 1.026 216 L HN 0.054 nan 8.230 nan 0.000 0.469 217 L N 0.027 121.176 121.223 -0.123 0.000 2.650 217 L HA 0.003 4.344 4.340 0.002 0.000 0.235 217 L C 1.486 178.280 176.870 -0.126 0.000 1.149 217 L CA 1.123 55.859 54.840 -0.173 0.000 0.887 217 L CB -0.354 41.654 42.059 -0.085 0.000 1.021 217 L HN 0.207 nan 8.230 nan 0.000 0.441 218 E N -1.617 118.529 120.200 -0.090 0.000 2.601 218 E HA 0.103 4.454 4.350 0.002 0.000 0.219 218 E C 0.424 176.996 176.600 -0.047 0.000 0.964 218 E CA -0.045 56.319 56.400 -0.060 0.000 1.050 218 E CB 0.485 30.161 29.700 -0.039 0.000 1.068 218 E HN 0.288 nan 8.360 nan 0.000 0.496 219 E N 0.472 120.638 120.200 -0.056 0.000 2.437 219 E HA 0.234 4.585 4.350 0.002 0.000 0.195 219 E C -0.004 176.583 176.600 -0.020 0.000 1.029 219 E CA -0.010 56.372 56.400 -0.029 0.000 0.948 219 E CB 1.076 30.763 29.700 -0.021 0.000 1.082 219 E HN -0.030 nan 8.360 nan 0.000 0.456 220 S N -0.561 115.119 115.700 -0.033 0.000 3.407 220 S HA 0.461 4.932 4.470 0.002 0.000 0.315 220 S C -1.422 173.197 174.600 0.031 0.000 1.211 220 S CA -0.439 57.769 58.200 0.014 0.000 1.148 220 S CB 1.014 64.227 63.200 0.021 0.000 1.511 220 S HN 0.050 nan 8.310 nan 0.000 0.604 221 E N 0.000 120.268 120.200 0.113 0.000 2.725 221 E HA 0.000 4.351 4.350 0.002 0.000 0.291 221 E CA 0.000 56.485 56.400 0.141 0.000 0.976 221 E CB 0.000 29.771 29.700 0.119 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440