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 3mk3_1_o DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.085 123.785 118.700 -0.001 0.000 2.518 2 N HA 0.779 5.519 4.740 -0.000 0.000 0.283 2 N C -1.344 174.165 175.510 -0.001 0.000 1.119 2 N CA -0.645 52.404 53.050 -0.001 0.000 0.983 2 N CB 1.492 39.978 38.487 -0.001 0.000 1.139 2 N HN 0.633 nan 8.380 nan 0.000 0.465 3 I N 1.304 121.873 120.570 -0.001 0.000 2.647 3 I HA 0.352 4.521 4.170 -0.000 0.000 0.295 3 I C -0.646 175.470 176.117 -0.000 0.000 1.078 3 I CA -0.996 60.304 61.300 -0.001 0.000 1.048 3 I CB 2.110 40.110 38.000 -0.001 0.000 1.239 3 I HN 0.517 nan 8.210 nan 0.000 0.421 4 I N 5.657 126.227 120.570 -0.000 0.000 2.382 4 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 4 I C -0.559 175.558 176.117 0.000 0.000 1.007 4 I CA -0.671 60.629 61.300 -0.000 0.000 1.142 4 I CB 1.019 39.018 38.000 -0.000 0.000 1.289 4 I HN 0.376 nan 8.210 nan 0.000 0.453 5 K N 5.732 126.132 120.400 0.000 0.000 2.358 5 K HA 0.740 5.060 4.320 -0.000 0.000 0.260 5 K C -0.521 176.080 176.600 0.001 0.000 0.956 5 K CA -0.525 55.763 56.287 0.001 0.000 0.834 5 K CB 2.795 35.295 32.500 0.000 0.000 1.102 5 K HN 0.642 nan 8.250 nan 0.000 0.431 6 A N 2.854 125.674 122.820 0.001 0.000 2.252 6 A HA 0.344 4.664 4.320 -0.000 0.000 0.305 6 A C -0.320 177.265 177.584 0.002 0.000 1.097 6 A CA -0.662 51.376 52.037 0.002 0.000 0.849 6 A CB 0.620 19.621 19.000 0.002 0.000 1.142 6 A HN 0.875 nan 8.150 nan 0.000 0.499 7 N N -0.719 117.982 118.700 0.002 0.000 2.404 7 N HA 0.360 5.100 4.740 -0.000 0.000 0.297 7 N C 0.677 176.188 175.510 0.002 0.000 1.163 7 N CA -0.083 52.968 53.050 0.002 0.000 0.864 7 N CB 1.938 40.426 38.487 0.001 0.000 1.247 7 N HN 0.476 nan 8.380 nan 0.000 0.510 8 V N -0.632 119.283 119.914 0.001 0.000 3.235 8 V HA 0.336 4.456 4.120 -0.000 0.000 0.259 8 V C 0.928 177.023 176.094 0.001 0.000 1.133 8 V CA 0.255 62.556 62.300 0.001 0.000 1.128 8 V CB -0.835 30.988 31.823 0.000 0.000 0.757 8 V HN 0.592 nan 8.190 nan 0.000 0.469 9 A N 0.690 123.511 122.820 0.002 0.000 2.450 9 A HA 0.762 5.082 4.320 -0.000 0.000 0.255 9 A C 0.429 178.015 177.584 0.003 0.000 1.096 9 A CA 0.492 52.530 52.037 0.002 0.000 0.778 9 A CB -0.012 18.989 19.000 0.002 0.000 1.031 9 A HN 1.756 nan 8.150 nan 0.000 0.494 10 A N 4.621 127.443 122.820 0.004 0.000 2.913 10 A HA 0.575 4.895 4.320 -0.000 0.000 0.284 10 A C -2.090 175.498 177.584 0.007 0.000 1.273 10 A CA -0.472 51.568 52.037 0.006 0.000 0.899 10 A CB 0.587 19.591 19.000 0.007 0.000 1.444 10 A HN 0.514 nan 8.150 nan 0.000 0.586 11 P HA 0.031 nan 4.420 nan 0.000 0.220 11 P C 0.864 178.169 177.300 0.008 0.000 1.152 11 P CA 1.779 64.883 63.100 0.007 0.000 0.812 11 P CB -0.041 31.662 31.700 0.005 0.000 0.792 12 D N -0.293 120.111 120.400 0.007 0.000 2.338 12 D HA 0.349 4.989 4.640 -0.000 0.000 0.239 12 D C 0.994 177.300 176.300 0.009 0.000 1.095 12 D CA 0.226 54.230 54.000 0.006 0.000 0.888 12 D CB -0.344 40.457 40.800 0.003 0.000 0.899 12 D HN 0.362 nan 8.370 nan 0.000 0.525 13 A N -0.622 122.207 122.820 0.015 0.000 2.293 13 A HA 0.796 5.116 4.320 -0.000 0.000 0.302 13 A C 0.702 178.308 177.584 0.037 0.000 1.119 13 A CA 0.095 52.146 52.037 0.024 0.000 0.823 13 A CB 0.637 19.652 19.000 0.025 0.000 1.097 13 A HN 0.893 nan 8.150 nan 0.000 0.491 14 R N 1.041 121.575 120.500 0.057 0.000 2.360 14 R HA 0.630 4.970 4.340 -0.000 0.000 0.318 14 R C -1.260 175.162 176.300 0.204 0.000 0.950 14 R CA -0.425 55.739 56.100 0.108 0.000 0.837 14 R CB 0.755 31.089 30.300 0.057 0.000 1.165 14 R HN 0.932 nan 8.270 nan 0.000 0.458 15 V N 1.347 121.362 119.914 0.169 0.000 2.555 15 V HA 0.857 4.977 4.120 -0.000 0.000 0.302 15 V C 0.184 176.253 176.094 -0.041 0.000 1.038 15 V CA -0.990 61.359 62.300 0.082 0.000 0.887 15 V CB 1.893 33.724 31.823 0.014 0.000 0.991 15 V HN 1.102 nan 8.190 nan 0.000 0.434 16 A N 5.657 128.314 122.820 -0.271 0.000 2.304 16 A HA 0.868 5.188 4.320 -0.000 0.000 0.323 16 A C -0.699 176.705 177.584 -0.300 0.000 1.195 16 A CA -0.495 51.241 52.037 -0.501 0.000 0.826 16 A CB 0.547 18.907 19.000 -1.066 0.000 1.184 16 A HN 0.765 nan 8.150 nan 0.000 0.496 17 I N 2.404 122.817 120.570 -0.262 0.000 2.354 17 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 17 I C 0.212 176.164 176.117 -0.275 0.000 0.989 17 I CA -0.335 60.822 61.300 -0.239 0.000 1.188 17 I CB 2.185 40.049 38.000 -0.226 0.000 1.342 17 I HN 0.717 nan 8.210 nan 0.000 0.457 18 T N 5.006 119.411 114.554 -0.248 0.000 2.758 18 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 18 T C -0.375 174.159 174.700 -0.276 0.000 0.981 18 T CA -0.582 61.373 62.100 -0.242 0.000 0.965 18 T CB 1.262 70.030 68.868 -0.167 0.000 0.927 18 T HN 0.296 nan 8.240 nan 0.000 0.448 19 I N 2.348 122.691 120.570 -0.379 0.000 2.530 19 I HA 0.566 4.736 4.170 -0.000 0.000 0.297 19 I C 0.343 176.371 176.117 -0.148 0.000 1.011 19 I CA -1.374 59.690 61.300 -0.393 0.000 1.107 19 I CB 1.966 39.455 38.000 -0.851 0.000 1.285 19 I HN 0.871 nan 8.210 nan 0.000 0.436 20 A N 6.144 128.953 122.820 -0.019 0.000 2.328 20 A HA 0.326 4.646 4.320 -0.000 0.000 0.284 20 A C 1.202 178.971 177.584 0.308 0.000 1.160 20 A CA -0.539 51.585 52.037 0.146 0.000 0.818 20 A CB 0.342 19.413 19.000 0.119 0.000 1.087 20 A HN 0.927 nan 8.150 nan 0.000 0.504 21 R N 2.530 123.287 120.500 0.427 0.000 2.153 21 R HA 0.002 4.342 4.340 -0.000 0.000 0.218 21 R C 0.159 176.683 176.300 0.372 0.000 1.072 21 R CA 0.246 56.620 56.100 0.457 0.000 0.990 21 R CB -0.210 30.263 30.300 0.288 0.000 0.889 21 R HN 0.465 nan 8.270 nan 0.000 0.452 22 F N 3.871 123.913 119.950 0.154 0.000 2.602 22 F HA 0.016 4.543 4.527 -0.000 0.000 0.385 22 F C 0.111 175.988 175.800 0.129 0.000 1.063 22 F CA 0.155 58.228 58.000 0.121 0.000 1.233 22 F CB -0.155 38.911 39.000 0.110 0.000 1.067 22 F HN 0.314 nan 8.300 nan 0.000 0.564 23 N N 2.533 121.577 118.700 0.575 0.000 2.882 23 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 23 N C 1.413 177.081 175.510 0.263 0.000 1.079 23 N CA 1.187 54.393 53.050 0.260 0.000 0.800 23 N CB -1.336 37.159 38.487 0.014 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.675 119.305 119.800 0.299 0.000 2.248 24 Q HA -0.153 4.187 4.340 -0.000 0.000 0.208 24 Q C 1.786 177.926 176.000 0.234 0.000 0.984 24 Q CA 1.540 57.509 55.803 0.277 0.000 0.875 24 Q CB -0.534 28.358 28.738 0.258 0.000 0.910 24 Q HN 0.469 nan 8.270 nan 0.000 0.433 25 F N 0.836 120.851 119.950 0.109 0.000 2.184 25 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 25 F C 1.561 177.401 175.800 0.066 0.000 1.076 25 F CA 1.607 59.653 58.000 0.077 0.000 1.295 25 F CB 0.053 39.092 39.000 0.066 0.000 1.026 25 F HN 0.118 nan 8.300 nan 0.000 0.494 26 I N -0.657 120.084 120.570 0.284 0.000 2.729 26 I HA -0.173 3.997 4.170 -0.000 0.000 0.256 26 I C 1.877 178.038 176.117 0.072 0.000 1.115 26 I CA 0.387 61.788 61.300 0.168 0.000 1.446 26 I CB -0.446 37.661 38.000 0.177 0.000 1.176 26 I HN -0.045 nan 8.210 nan 0.000 0.446 27 N N 1.168 119.927 118.700 0.098 0.000 2.258 27 N HA -0.204 4.536 4.740 -0.000 0.000 0.187 27 N C 1.257 176.804 175.510 0.061 0.000 1.012 27 N CA 1.296 54.384 53.050 0.064 0.000 0.870 27 N CB -0.445 38.105 38.487 0.105 0.000 0.977 27 N HN 0.331 nan 8.380 nan 0.000 0.434 28 D N 0.035 120.491 120.400 0.093 0.000 2.092 28 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 28 D C 1.882 178.188 176.300 0.009 0.000 0.994 28 D CA 0.917 54.967 54.000 0.084 0.000 0.828 28 D CB -0.398 40.423 40.800 0.035 0.000 0.963 28 D HN 0.107 nan 8.370 nan 0.000 0.450 29 S N -0.361 115.319 115.700 -0.033 0.000 2.383 29 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 29 S C 1.906 176.488 174.600 -0.029 0.000 1.026 29 S CA 0.260 58.437 58.200 -0.039 0.000 0.981 29 S CB -0.219 62.949 63.200 -0.053 0.000 0.818 29 S HN 0.034 nan 8.310 nan 0.000 0.472 30 L N 1.328 122.535 121.223 -0.027 0.000 2.043 30 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 30 L C 2.199 179.033 176.870 -0.061 0.000 1.075 30 L CA 1.480 56.293 54.840 -0.044 0.000 0.752 30 L CB -1.057 40.970 42.059 -0.053 0.000 0.891 30 L HN 0.368 nan 8.230 nan 0.000 0.432 31 L N -0.471 120.714 121.223 -0.063 0.000 1.948 31 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 31 L C 2.189 179.030 176.870 -0.048 0.000 1.074 31 L CA 1.872 56.664 54.840 -0.080 0.000 0.753 31 L CB -1.254 40.758 42.059 -0.080 0.000 0.888 31 L HN 0.294 nan 8.230 nan 0.000 0.432 32 D N -0.152 120.235 120.400 -0.022 0.000 2.242 32 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 32 D C 2.035 178.322 176.300 -0.022 0.000 1.012 32 D CA 1.712 55.703 54.000 -0.016 0.000 0.875 32 D CB -0.866 39.926 40.800 -0.013 0.000 0.922 32 D HN 0.569 nan 8.370 nan 0.000 0.448 33 G N 0.588 109.371 108.800 -0.027 0.000 2.459 33 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 33 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 33 G C 1.747 176.629 174.900 -0.030 0.000 1.183 33 G CA 1.920 47.004 45.100 -0.026 0.000 0.776 33 G HN 0.475 nan 8.290 nan 0.000 0.552 34 A N 0.210 123.004 122.820 -0.043 0.000 1.851 34 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 34 A C 2.659 180.219 177.584 -0.041 0.000 1.195 34 A CA 2.490 54.498 52.037 -0.049 0.000 0.622 34 A CB -0.938 18.017 19.000 -0.075 0.000 0.831 34 A HN 0.403 nan 8.150 nan 0.000 0.444 35 V N 0.773 120.662 119.914 -0.042 0.000 2.231 35 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 35 V C 2.340 178.423 176.094 -0.018 0.000 1.054 35 V CA 2.746 65.028 62.300 -0.030 0.000 1.015 35 V CB -1.268 30.542 31.823 -0.022 0.000 0.638 35 V HN 0.781 nan 8.190 nan 0.000 0.444 36 D N 0.420 120.811 120.400 -0.015 0.000 2.106 36 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 36 D C 2.077 178.370 176.300 -0.011 0.000 0.997 36 D CA 1.952 55.946 54.000 -0.010 0.000 0.834 36 D CB -0.292 40.502 40.800 -0.010 0.000 0.956 36 D HN 0.403 nan 8.370 nan 0.000 0.448 37 A N 0.372 123.183 122.820 -0.014 0.000 1.859 37 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 37 A C 2.472 180.049 177.584 -0.011 0.000 1.209 37 A CA 1.986 54.016 52.037 -0.013 0.000 0.639 37 A CB -1.308 17.682 19.000 -0.017 0.000 0.835 37 A HN 0.427 nan 8.150 nan 0.000 0.450 38 L N -0.665 120.550 121.223 -0.014 0.000 1.976 38 L HA -0.295 4.045 4.340 -0.000 0.000 0.223 38 L C 3.141 180.008 176.870 -0.005 0.000 1.081 38 L CA 2.585 57.418 54.840 -0.011 0.000 0.784 38 L CB -1.245 40.805 42.059 -0.015 0.000 0.896 38 L HN 0.773 nan 8.230 nan 0.000 0.438 39 T N -1.847 112.704 114.554 -0.004 0.000 2.590 39 T HA -0.294 4.056 4.350 -0.000 0.000 0.257 39 T C 1.940 176.640 174.700 -0.000 0.000 1.080 39 T CA 1.349 63.449 62.100 -0.000 0.000 1.180 39 T CB -0.552 68.316 68.868 0.001 0.000 0.865 39 T HN 0.267 nan 8.240 nan 0.000 0.403 40 R N 0.380 120.879 120.500 -0.002 0.000 2.117 40 R HA -0.083 4.257 4.340 -0.000 0.000 0.243 40 R C 2.276 178.576 176.300 -0.001 0.000 1.143 40 R CA 1.793 57.892 56.100 -0.001 0.000 0.968 40 R CB -0.294 30.005 30.300 -0.002 0.000 0.863 40 R HN 0.482 nan 8.270 nan 0.000 0.444 41 I N -0.772 119.797 120.570 -0.002 0.000 2.685 41 I HA 0.063 4.233 4.170 -0.000 0.000 0.251 41 I C 2.230 178.347 176.117 -0.001 0.000 1.102 41 I CA 1.310 62.609 61.300 -0.002 0.000 1.442 41 I CB -1.168 36.830 38.000 -0.003 0.000 1.194 41 I HN 0.358 nan 8.210 nan 0.000 0.448 42 G N -0.407 108.392 108.800 -0.001 0.000 2.985 42 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.209 42 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.209 42 G C 0.809 175.710 174.900 0.002 0.000 1.165 42 G CA 0.105 45.205 45.100 0.000 0.000 0.776 42 G HN 0.354 nan 8.290 nan 0.000 0.541 43 Q N -1.484 118.317 119.800 0.002 0.000 2.452 43 Q HA -0.166 4.174 4.340 -0.000 0.000 0.248 43 Q C 0.411 176.414 176.000 0.005 0.000 0.874 43 Q CA 0.392 56.196 55.803 0.003 0.000 1.208 43 Q CB -2.185 26.555 28.738 0.003 0.000 1.569 43 Q HN 0.275 nan 8.270 nan 0.000 0.579 44 V N 1.345 121.262 119.914 0.006 0.000 2.529 44 V HA 0.076 4.196 4.120 -0.000 0.000 0.292 44 V C 0.891 176.991 176.094 0.010 0.000 1.028 44 V CA -0.087 62.219 62.300 0.009 0.000 1.074 44 V CB 1.152 32.981 31.823 0.010 0.000 0.958 44 V HN 0.034 nan 8.190 nan 0.000 0.481 45 K N 4.706 125.113 120.400 0.012 0.000 2.379 45 K HA 0.064 4.384 4.320 -0.000 0.000 0.284 45 K C 1.015 177.625 176.600 0.017 0.000 1.044 45 K CA -0.114 56.181 56.287 0.013 0.000 0.974 45 K CB 0.707 33.214 32.500 0.011 0.000 0.962 45 K HN 0.846 nan 8.250 nan 0.000 0.474 46 D N 1.906 122.315 120.400 0.015 0.000 2.358 46 D HA -0.118 4.521 4.640 -0.000 0.000 0.241 46 D C 0.028 176.342 176.300 0.024 0.000 1.094 46 D CA 0.246 54.257 54.000 0.018 0.000 0.907 46 D CB 0.008 40.816 40.800 0.014 0.000 0.893 46 D HN 0.569 nan 8.370 nan 0.000 0.528 47 D N -1.122 119.293 120.400 0.026 0.000 2.369 47 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 47 D C 1.026 177.351 176.300 0.042 0.000 1.077 47 D CA -0.339 53.680 54.000 0.031 0.000 0.842 47 D CB -0.032 40.782 40.800 0.024 0.000 0.947 47 D HN -0.117 nan 8.370 nan 0.000 0.509 48 N N 0.341 119.067 118.700 0.044 0.000 2.299 48 N HA 0.161 4.901 4.740 -0.000 0.000 0.187 48 N C -0.083 175.484 175.510 0.095 0.000 1.099 48 N CA 0.062 53.150 53.050 0.064 0.000 0.867 48 N CB 1.127 39.642 38.487 0.046 0.000 0.974 48 N HN 0.334 nan 8.380 nan 0.000 0.477 49 I N 1.515 122.122 120.570 0.062 0.000 2.325 49 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 49 I C 0.391 176.536 176.117 0.045 0.000 1.019 49 I CA -0.223 61.102 61.300 0.041 0.000 1.302 49 I CB 1.209 39.216 38.000 0.011 0.000 1.401 49 I HN -0.106 nan 8.210 nan 0.000 0.485 50 T N 4.305 118.875 114.554 0.026 0.000 2.863 50 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 50 T C -0.790 173.853 174.700 -0.095 0.000 1.009 50 T CA -0.636 61.470 62.100 0.010 0.000 0.989 50 T CB 1.812 70.746 68.868 0.110 0.000 1.004 50 T HN 0.185 nan 8.240 nan 0.000 0.455 51 V N 4.021 123.894 119.914 -0.069 0.000 2.409 51 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 51 V C -0.499 175.516 176.094 -0.131 0.000 1.020 51 V CA -0.715 61.495 62.300 -0.150 0.000 0.848 51 V CB 1.778 33.519 31.823 -0.137 0.000 0.990 51 V HN 0.906 nan 8.190 nan 0.000 0.430 52 V N 4.243 124.030 119.914 -0.212 0.000 2.350 52 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 52 V C -0.894 175.117 176.094 -0.139 0.000 1.014 52 V CA -0.779 61.459 62.300 -0.102 0.000 0.831 52 V CB 1.358 33.132 31.823 -0.081 0.000 1.000 52 V HN 0.900 nan 8.190 nan 0.000 0.433 53 W N 5.198 126.492 121.300 -0.011 0.000 2.437 53 W HA 0.533 5.193 4.660 -0.000 0.000 0.312 53 W C 0.304 176.828 176.519 0.009 0.000 1.242 53 W CA -0.465 56.881 57.345 0.001 0.000 1.340 53 W CB 1.076 30.541 29.460 0.009 0.000 1.327 53 W HN 0.530 nan 8.180 nan 0.000 0.476 54 V N 3.261 123.285 119.914 0.182 0.000 2.713 54 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 54 V C -1.455 174.755 176.094 0.193 0.000 1.052 54 V CA -2.288 60.102 62.300 0.150 0.000 0.967 54 V CB 1.554 33.425 31.823 0.081 0.000 1.019 54 V HN 0.290 nan 8.190 nan 0.000 0.459 55 P HA 0.055 nan 4.420 nan 0.000 0.210 55 P C 0.750 178.187 177.300 0.229 0.000 1.191 55 P CA 1.590 64.792 63.100 0.170 0.000 0.917 55 P CB -0.044 31.728 31.700 0.121 0.000 0.778 56 G N -1.806 107.133 108.800 0.231 0.000 2.461 56 G HA2 0.434 4.394 3.960 -0.000 0.000 0.329 56 G HA3 0.434 4.394 3.960 -0.000 0.000 0.329 56 G C 0.987 176.014 174.900 0.212 0.000 1.170 56 G CA 0.130 45.407 45.100 0.295 0.000 0.935 56 G HN 0.216 nan 8.290 nan 0.000 0.492 57 A N -0.241 122.687 122.820 0.180 0.000 2.067 57 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 57 A C 1.849 179.500 177.584 0.113 0.000 1.158 57 A CA 1.270 53.361 52.037 0.090 0.000 0.661 57 A CB -0.561 18.454 19.000 0.025 0.000 0.801 57 A HN 0.758 nan 8.150 nan 0.000 0.452 58 Y N 1.358 121.683 120.300 0.041 0.000 2.403 58 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 58 Y C 1.885 177.804 175.900 0.033 0.000 1.143 58 Y CA 1.755 59.873 58.100 0.030 0.000 1.257 58 Y CB 0.160 38.649 38.460 0.049 0.000 0.984 58 Y HN 0.432 nan 8.280 nan 0.000 0.550 59 E N -0.174 120.052 120.200 0.043 0.000 2.318 59 E HA -0.073 4.276 4.350 -0.000 0.000 0.193 59 E C 2.325 178.888 176.600 -0.062 0.000 0.998 59 E CA 0.424 56.807 56.400 -0.027 0.000 0.859 59 E CB -0.548 29.189 29.700 0.062 0.000 0.812 59 E HN 0.502 nan 8.360 nan 0.000 0.492 60 L N 1.113 122.308 121.223 -0.046 0.000 2.054 60 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 60 L C -0.457 176.370 176.870 -0.072 0.000 1.081 60 L CA 2.034 56.838 54.840 -0.060 0.000 0.780 60 L CB -1.973 40.047 42.059 -0.065 0.000 0.893 60 L HN 0.146 nan 8.230 nan 0.000 0.438 61 P HA -0.217 nan 4.420 nan 0.000 0.208 61 P C 2.001 179.257 177.300 -0.073 0.000 1.195 61 P CA 1.228 64.279 63.100 -0.083 0.000 0.927 61 P CB -0.039 31.588 31.700 -0.121 0.000 0.778 62 L N -0.977 120.192 121.223 -0.089 0.000 2.030 62 L HA -0.347 3.993 4.340 -0.000 0.000 0.222 62 L C 2.234 179.083 176.870 -0.036 0.000 1.082 62 L CA 2.516 57.321 54.840 -0.057 0.000 0.785 62 L CB -1.178 40.848 42.059 -0.055 0.000 0.895 62 L HN -0.016 nan 8.230 nan 0.000 0.439 63 A N -0.573 122.225 122.820 -0.037 0.000 1.865 63 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 63 A C 2.310 179.868 177.584 -0.044 0.000 1.191 63 A CA 2.910 54.928 52.037 -0.032 0.000 0.623 63 A CB -1.193 17.786 19.000 -0.034 0.000 0.826 63 A HN 0.636 nan 8.150 nan 0.000 0.444 64 T N -1.891 112.629 114.554 -0.057 0.000 2.915 64 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 64 T C 1.722 176.404 174.700 -0.030 0.000 1.071 64 T CA 1.676 63.739 62.100 -0.061 0.000 1.132 64 T CB -0.338 68.490 68.868 -0.066 0.000 0.878 64 T HN 0.644 nan 8.240 nan 0.000 0.479 65 E N 1.307 121.493 120.200 -0.023 0.000 2.023 65 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 65 E C 2.534 179.139 176.600 0.008 0.000 1.003 65 E CA 1.216 57.611 56.400 -0.009 0.000 0.809 65 E CB -0.656 29.035 29.700 -0.016 0.000 0.755 65 E HN 0.629 nan 8.360 nan 0.000 0.449 66 A N 1.492 124.317 122.820 0.008 0.000 1.884 66 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 66 A C 2.311 179.930 177.584 0.058 0.000 1.197 66 A CA 1.980 54.033 52.037 0.027 0.000 0.637 66 A CB -1.070 17.944 19.000 0.024 0.000 0.827 66 A HN 0.392 nan 8.150 nan 0.000 0.450 67 L N -1.259 119.996 121.223 0.054 0.000 2.079 67 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 67 L C 3.076 180.058 176.870 0.186 0.000 1.081 67 L CA 1.254 56.169 54.840 0.125 0.000 0.752 67 L CB -0.675 41.342 42.059 -0.070 0.000 0.896 67 L HN 0.505 nan 8.230 nan 0.000 0.433 68 A N -0.312 122.561 122.820 0.090 0.000 1.898 68 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 68 A C 2.301 179.926 177.584 0.068 0.000 1.183 68 A CA 0.968 53.055 52.037 0.084 0.000 0.622 68 A CB -0.198 18.826 19.000 0.040 0.000 0.824 68 A HN 0.185 nan 8.150 nan 0.000 0.444 69 K N 0.410 120.839 120.400 0.049 0.000 2.147 69 K HA -0.124 4.195 4.320 -0.000 0.000 0.205 69 K C 2.259 178.880 176.600 0.035 0.000 1.049 69 K CA 1.351 57.658 56.287 0.033 0.000 0.936 69 K CB -0.626 31.889 32.500 0.024 0.000 0.722 69 K HN 0.521 nan 8.250 nan 0.000 0.446 70 S N 0.073 115.806 115.700 0.056 0.000 2.400 70 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 70 S C 1.669 176.269 174.600 0.001 0.000 1.025 70 S CA 2.056 60.280 58.200 0.040 0.000 0.993 70 S CB -0.394 62.858 63.200 0.087 0.000 0.808 70 S HN 0.548 nan 8.310 nan 0.000 0.478 71 G N 0.042 108.854 108.800 0.020 0.000 2.220 71 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.269 71 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.269 71 G C 1.053 175.905 174.900 -0.080 0.000 0.977 71 G CA 1.227 46.320 45.100 -0.011 0.000 0.634 71 G HN 1.157 nan 8.290 nan 0.000 0.539 72 K N -1.067 119.218 120.400 -0.193 0.000 2.280 72 K HA 0.339 4.659 4.320 -0.000 0.000 0.202 72 K C 0.822 177.071 176.600 -0.585 0.000 1.047 72 K CA 1.598 57.602 56.287 -0.471 0.000 0.942 72 K CB -0.338 31.724 32.500 -0.729 0.000 0.739 72 K HN 0.761 nan 8.250 nan 0.000 0.457 73 Y N -0.692 119.604 120.300 -0.008 0.000 2.524 73 Y HA 0.333 4.883 4.550 -0.000 0.000 0.344 73 Y C 0.683 176.578 175.900 -0.009 0.000 1.012 73 Y CA -1.479 56.615 58.100 -0.010 0.000 1.068 73 Y CB 2.199 40.651 38.460 -0.013 0.000 1.249 73 Y HN 0.014 nan 8.280 nan 0.000 0.468 74 D N 1.032 121.523 120.400 0.152 0.000 2.333 74 D HA 0.306 4.946 4.640 -0.000 0.000 0.208 74 D C 0.035 176.375 176.300 0.067 0.000 0.984 74 D CA 0.776 54.823 54.000 0.078 0.000 0.873 74 D CB 0.583 41.414 40.800 0.052 0.000 0.935 74 D HN 0.532 nan 8.370 nan 0.000 0.521 75 A N -0.057 122.810 122.820 0.078 0.000 2.590 75 A HA 0.460 4.780 4.320 -0.000 0.000 0.294 75 A C -1.564 176.015 177.584 -0.007 0.000 1.046 75 A CA -0.607 51.449 52.037 0.031 0.000 0.684 75 A CB 1.231 20.240 19.000 0.016 0.000 1.279 75 A HN -0.112 nan 8.150 nan 0.000 0.415 76 V N 1.268 121.160 119.914 -0.037 0.000 2.487 76 V HA 0.538 4.658 4.120 -0.000 0.000 0.298 76 V C -0.304 175.742 176.094 -0.080 0.000 1.028 76 V CA -0.658 61.585 62.300 -0.095 0.000 0.860 76 V CB 1.632 33.392 31.823 -0.107 0.000 0.991 76 V HN 0.769 nan 8.190 nan 0.000 0.427 77 V N 4.099 123.949 119.914 -0.106 0.000 2.383 77 V HA 0.653 4.773 4.120 -0.000 0.000 0.275 77 V C 0.579 176.594 176.094 -0.132 0.000 1.036 77 V CA -0.372 61.868 62.300 -0.100 0.000 0.889 77 V CB 1.483 33.246 31.823 -0.100 0.000 0.985 77 V HN 0.983 nan 8.190 nan 0.000 0.459 78 A N 6.622 129.368 122.820 -0.124 0.000 2.253 78 A HA 0.764 5.084 4.320 -0.000 0.000 0.316 78 A C -0.887 176.572 177.584 -0.208 0.000 1.327 78 A CA -0.363 51.580 52.037 -0.157 0.000 0.917 78 A CB 0.172 19.097 19.000 -0.125 0.000 1.162 78 A HN 0.611 nan 8.150 nan 0.000 0.535 79 L N 2.394 123.491 121.223 -0.209 0.000 2.307 79 L HA 0.860 5.200 4.340 -0.000 0.000 0.284 79 L C 0.601 177.360 176.870 -0.186 0.000 1.023 79 L CA 0.227 54.942 54.840 -0.208 0.000 0.810 79 L CB 1.502 43.439 42.059 -0.204 0.000 1.231 79 L HN 0.934 nan 8.230 nan 0.000 0.423 80 G N 1.042 109.735 108.800 -0.178 0.000 2.466 80 G HA2 0.525 4.484 3.960 -0.000 0.000 0.291 80 G HA3 0.525 4.484 3.960 -0.000 0.000 0.291 80 G C -1.583 173.249 174.900 -0.113 0.000 1.460 80 G CA -0.451 44.578 45.100 -0.120 0.000 0.791 80 G HN 0.359 nan 8.290 nan 0.000 0.505 81 T N -0.090 114.422 114.554 -0.069 0.000 2.861 81 T HA 0.610 4.959 4.350 -0.000 0.000 0.287 81 T C -0.817 173.838 174.700 -0.074 0.000 1.003 81 T CA -0.341 61.724 62.100 -0.057 0.000 0.977 81 T CB 1.767 70.622 68.868 -0.021 0.000 0.996 81 T HN 0.670 nan 8.240 nan 0.000 0.448 82 V N 5.119 125.018 119.914 -0.026 0.000 2.398 82 V HA 0.465 4.584 4.120 -0.000 0.000 0.282 82 V C -0.336 175.867 176.094 0.182 0.000 1.014 82 V CA -0.737 61.571 62.300 0.012 0.000 0.838 82 V CB 0.996 32.790 31.823 -0.048 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.875 124.512 120.570 0.111 0.000 2.385 83 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 83 I C 0.706 176.889 176.117 0.110 0.000 0.988 83 I CA -0.586 60.772 61.300 0.096 0.000 1.265 83 I CB 1.344 39.344 38.000 0.000 0.000 1.388 83 I HN 0.563 nan 8.210 nan 0.000 0.480 84 R N 3.998 124.397 120.500 -0.169 0.000 2.537 84 R HA 0.340 4.680 4.340 -0.000 0.000 0.280 84 R C 0.168 176.384 176.300 -0.139 0.000 1.058 84 R CA 0.165 56.011 56.100 -0.423 0.000 1.057 84 R CB 0.647 30.384 30.300 -0.939 0.000 0.973 84 R HN 0.883 nan 8.270 nan 0.000 0.438 85 G N 1.334 110.118 108.800 -0.027 0.000 2.990 85 G HA2 0.323 4.283 3.960 -0.000 0.000 0.208 85 G HA3 0.323 4.283 3.960 -0.000 0.000 0.208 85 G C 0.552 175.450 174.900 -0.004 0.000 1.334 85 G CA -0.287 44.818 45.100 0.009 0.000 1.024 85 G HN 0.675 nan 8.290 nan 0.000 0.574 86 G N -1.122 107.689 108.800 0.017 0.000 2.484 86 G HA2 0.260 4.220 3.960 -0.000 0.000 0.218 86 G HA3 0.260 4.220 3.960 -0.000 0.000 0.218 86 G C 0.976 175.896 174.900 0.032 0.000 1.130 86 G CA 1.731 46.839 45.100 0.013 0.000 0.784 86 G HN 0.963 nan 8.290 nan 0.000 0.543 87 T N -3.751 110.843 114.554 0.067 0.000 2.938 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 87 T C 1.043 175.824 174.700 0.134 0.000 1.028 87 T CA 0.075 62.234 62.100 0.098 0.000 1.005 87 T CB 1.937 70.875 68.868 0.117 0.000 1.157 87 T HN 0.198 nan 8.240 nan 0.000 0.550 88 A N -0.559 122.347 122.820 0.144 0.000 2.276 88 A HA 0.096 4.416 4.320 -0.000 0.000 0.212 88 A C 1.810 179.476 177.584 0.138 0.000 1.230 88 A CA 0.253 52.355 52.037 0.108 0.000 0.844 88 A CB -1.453 17.581 19.000 0.056 0.000 0.860 88 A HN 1.048 nan 8.150 nan 0.000 0.486 89 H N -0.695 118.468 119.070 0.155 0.000 2.352 89 H HA -0.240 4.316 4.556 -0.000 0.000 0.299 89 H C 1.752 177.148 175.328 0.115 0.000 1.097 89 H CA 2.213 58.367 56.048 0.177 0.000 1.311 89 H CB -0.254 29.589 29.762 0.134 0.000 1.377 89 H HN 0.615 nan 8.280 nan 0.000 0.504 90 F N 1.927 121.881 119.950 0.006 0.000 2.115 90 F HA -0.269 4.257 4.527 -0.000 0.000 0.300 90 F C 2.419 178.125 175.800 -0.156 0.000 1.092 90 F CA 2.185 60.144 58.000 -0.069 0.000 1.245 90 F CB -0.312 38.668 39.000 -0.033 0.000 0.995 90 F HN 0.162 nan 8.300 nan 0.000 0.481 91 E N -0.485 119.568 120.200 -0.246 0.000 2.051 91 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 91 E C 1.962 178.242 176.600 -0.532 0.000 0.991 91 E CA 2.101 58.213 56.400 -0.480 0.000 0.799 91 E CB -0.517 28.815 29.700 -0.613 0.000 0.748 91 E HN 0.632 nan 8.360 nan 0.000 0.449 92 Y N -1.090 119.102 120.300 -0.180 0.000 2.337 92 Y HA -0.027 4.523 4.550 -0.000 0.000 0.293 92 Y C 2.115 177.917 175.900 -0.163 0.000 1.123 92 Y CA 0.417 58.426 58.100 -0.152 0.000 1.201 92 Y CB -0.497 37.879 38.460 -0.140 0.000 1.011 92 Y HN -0.073 nan 8.280 nan 0.000 0.545 93 V N 0.053 119.855 119.914 -0.186 0.000 2.229 93 V HA -0.295 3.825 4.120 -0.000 0.000 0.243 93 V C 2.572 178.627 176.094 -0.064 0.000 1.042 93 V CA 1.938 64.172 62.300 -0.110 0.000 1.000 93 V CB -1.414 30.267 31.823 -0.238 0.000 0.637 93 V HN 0.394 nan 8.190 nan 0.000 0.446 94 A N 0.354 123.014 122.820 -0.266 0.000 1.978 94 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 94 A C 2.301 179.826 177.584 -0.100 0.000 1.170 94 A CA 2.089 53.991 52.037 -0.225 0.000 0.636 94 A CB -1.169 17.523 19.000 -0.513 0.000 0.810 94 A HN 0.574 nan 8.150 nan 0.000 0.448 95 G N -0.575 108.153 108.800 -0.120 0.000 2.454 95 G HA2 0.096 4.056 3.960 -0.000 0.000 0.214 95 G HA3 0.096 4.056 3.960 -0.000 0.000 0.214 95 G C 1.524 176.440 174.900 0.026 0.000 1.217 95 G CA 0.953 46.027 45.100 -0.044 0.000 0.799 95 G HN 0.747 nan 8.290 nan 0.000 0.538 96 G N 0.540 109.399 108.800 0.098 0.000 2.564 96 G HA2 0.158 4.118 3.960 -0.000 0.000 0.216 96 G HA3 0.158 4.118 3.960 -0.000 0.000 0.216 96 G C 1.617 176.535 174.900 0.029 0.000 1.124 96 G CA 1.501 46.670 45.100 0.115 0.000 0.764 96 G HN 0.687 nan 8.290 nan 0.000 0.550 97 A N 0.238 123.093 122.820 0.057 0.000 1.920 97 A HA 0.244 4.564 4.320 -0.000 0.000 0.209 97 A C 2.526 180.197 177.584 0.144 0.000 1.229 97 A CA 1.551 53.624 52.037 0.060 0.000 0.671 97 A CB -0.689 18.356 19.000 0.076 0.000 0.886 97 A HN 0.369 nan 8.150 nan 0.000 0.461 98 S N 0.600 116.402 115.700 0.169 0.000 2.359 98 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 98 S C 1.753 176.327 174.600 -0.043 0.000 1.035 98 S CA 2.141 60.370 58.200 0.049 0.000 1.018 98 S CB -0.645 62.432 63.200 -0.204 0.000 0.876 98 S HN 0.699 nan 8.310 nan 0.000 0.448 99 N N 0.302 118.981 118.700 -0.034 0.000 2.207 99 N HA 0.091 4.831 4.740 -0.000 0.000 0.182 99 N C 2.049 177.544 175.510 -0.025 0.000 1.020 99 N CA 0.734 53.761 53.050 -0.040 0.000 0.858 99 N CB -0.597 37.874 38.487 -0.027 0.000 0.991 99 N HN 0.489 nan 8.380 nan 0.000 0.427 100 G N 1.809 110.596 108.800 -0.021 0.000 2.514 100 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 100 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 100 G C 1.426 176.314 174.900 -0.020 0.000 1.198 100 G CA 0.695 45.772 45.100 -0.039 0.000 0.780 100 G HN 0.125 nan 8.290 nan 0.000 0.565 101 L N 0.737 121.967 121.223 0.010 0.000 2.012 101 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 101 L C 3.469 180.350 176.870 0.020 0.000 1.073 101 L CA 1.262 56.123 54.840 0.034 0.000 0.748 101 L CB -0.500 41.630 42.059 0.119 0.000 0.891 101 L HN 0.337 nan 8.230 nan 0.000 0.431 102 A N -1.103 121.718 122.820 0.002 0.000 1.933 102 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 102 A C 2.535 180.107 177.584 -0.020 0.000 1.175 102 A CA 2.103 54.126 52.037 -0.024 0.000 0.628 102 A CB -0.675 18.285 19.000 -0.066 0.000 0.814 102 A HN 0.394 nan 8.150 nan 0.000 0.444 103 S N -0.675 115.013 115.700 -0.020 0.000 2.348 103 S HA -0.133 4.337 4.470 -0.000 0.000 0.221 103 S C 1.943 176.536 174.600 -0.012 0.000 1.033 103 S CA 1.583 59.773 58.200 -0.018 0.000 1.010 103 S CB -0.585 62.603 63.200 -0.019 0.000 0.891 103 S HN 0.309 nan 8.310 nan 0.000 0.442 104 V N 2.485 122.392 119.914 -0.012 0.000 2.250 104 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 104 V C 2.873 178.965 176.094 -0.003 0.000 1.060 104 V CA 2.152 64.447 62.300 -0.008 0.000 1.030 104 V CB -1.479 30.338 31.823 -0.011 0.000 0.643 104 V HN 0.645 nan 8.190 nan 0.000 0.445 105 A N -0.833 121.987 122.820 -0.001 0.000 1.883 105 A HA -0.358 3.962 4.320 -0.000 0.000 0.217 105 A C 2.267 179.851 177.584 -0.001 0.000 1.186 105 A CA 2.417 54.455 52.037 0.002 0.000 0.624 105 A CB -0.649 18.353 19.000 0.004 0.000 0.822 105 A HN 0.672 nan 8.150 nan 0.000 0.444 106 Q N -0.769 119.028 119.800 -0.005 0.000 2.170 106 Q HA -0.221 4.119 4.340 -0.000 0.000 0.203 106 Q C 1.025 177.022 176.000 -0.004 0.000 0.976 106 Q CA 1.878 57.676 55.803 -0.007 0.000 0.858 106 Q CB -0.111 28.620 28.738 -0.011 0.000 0.907 106 Q HN 0.635 nan 8.270 nan 0.000 0.433 107 D N -0.280 120.117 120.400 -0.004 0.000 2.162 107 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 107 D C 1.998 178.299 176.300 0.001 0.000 0.964 107 D CA 1.468 55.467 54.000 -0.002 0.000 0.847 107 D CB -0.213 40.586 40.800 -0.003 0.000 0.988 107 D HN 0.337 nan 8.370 nan 0.000 0.480 108 S N -0.484 115.218 115.700 0.004 0.000 2.496 108 S HA 0.167 4.637 4.470 -0.000 0.000 0.224 108 S C 1.915 176.521 174.600 0.009 0.000 0.996 108 S CA 0.969 59.174 58.200 0.009 0.000 0.927 108 S CB -0.032 63.176 63.200 0.014 0.000 0.774 108 S HN 0.314 nan 8.310 nan 0.000 0.524 109 G N 0.531 109.335 108.800 0.006 0.000 2.196 109 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.268 109 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.268 109 G C 0.140 175.046 174.900 0.010 0.000 0.975 109 G CA 0.419 45.522 45.100 0.006 0.000 0.648 109 G HN 0.796 nan 8.290 nan 0.000 0.538 110 V N 1.930 121.853 119.914 0.015 0.000 2.530 110 V HA 0.404 4.524 4.120 -0.000 0.000 0.282 110 V C -1.499 174.604 176.094 0.015 0.000 1.048 110 V CA -1.475 60.837 62.300 0.020 0.000 0.997 110 V CB 1.345 33.187 31.823 0.031 0.000 0.987 110 V HN 0.098 nan 8.190 nan 0.000 0.477 111 P HA 0.171 nan 4.420 nan 0.000 0.267 111 P C -0.814 176.491 177.300 0.009 0.000 1.205 111 P CA 0.105 63.211 63.100 0.011 0.000 0.765 111 P CB 0.517 32.224 31.700 0.011 0.000 0.828 112 V N 3.167 123.089 119.914 0.012 0.000 2.448 112 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 112 V C 0.263 176.378 176.094 0.036 0.000 1.025 112 V CA -0.947 61.362 62.300 0.014 0.000 0.859 112 V CB 1.526 33.360 31.823 0.018 0.000 0.988 112 V HN 0.587 nan 8.190 nan 0.000 0.431 113 A N 4.464 127.298 122.820 0.023 0.000 2.276 113 A HA 0.643 4.963 4.320 -0.000 0.000 0.300 113 A C -0.630 176.996 177.584 0.071 0.000 1.235 113 A CA -0.285 51.777 52.037 0.041 0.000 0.867 113 A CB 0.045 19.046 19.000 0.001 0.000 1.137 113 A HN 0.795 nan 8.150 nan 0.000 0.527 114 F N 3.826 123.754 119.950 -0.037 0.000 2.567 114 F HA 0.463 4.990 4.527 0.000 0.000 0.352 114 F C 1.072 176.851 175.800 -0.035 0.000 1.229 114 F CA -0.267 57.710 58.000 -0.038 0.000 1.228 114 F CB 0.287 39.266 39.000 -0.033 0.000 1.568 114 F HN 0.509 nan 8.300 nan 0.000 0.634 115 G N 5.097 113.716 108.800 -0.302 0.000 4.198 115 G HA2 0.434 4.394 3.960 -0.000 0.000 0.282 115 G HA3 0.434 4.394 3.960 -0.000 0.000 0.282 115 G C -1.082 173.565 174.900 -0.422 0.000 1.262 115 G CA -0.284 44.653 45.100 -0.271 0.000 1.473 115 G HN 0.347 nan 8.290 nan 0.000 0.624 116 V N 1.648 121.089 119.914 -0.789 0.000 2.357 116 V HA 0.367 4.487 4.120 -0.000 0.000 0.284 116 V C 0.379 176.272 176.094 -0.335 0.000 1.018 116 V CA -0.971 60.940 62.300 -0.648 0.000 0.841 116 V CB 1.473 32.733 31.823 -0.938 0.000 0.991 116 V HN 0.279 nan 8.190 nan 0.000 0.437 117 L N 4.762 125.893 121.223 -0.152 0.000 2.416 117 L HA 0.410 4.750 4.340 -0.000 0.000 0.272 117 L C 0.499 177.386 176.870 0.027 0.000 1.161 117 L CA 0.233 55.055 54.840 -0.031 0.000 0.845 117 L CB 1.033 43.085 42.059 -0.012 0.000 1.119 117 L HN 0.835 nan 8.230 nan 0.000 0.464 118 T N -1.425 113.194 114.554 0.109 0.000 3.226 118 T HA 0.352 4.702 4.350 -0.000 0.000 0.378 118 T C -0.049 174.799 174.700 0.245 0.000 1.380 118 T CA -0.834 61.400 62.100 0.222 0.000 1.396 118 T CB 0.642 69.643 68.868 0.222 0.000 1.044 118 T HN 0.670 nan 8.240 nan 0.000 0.586 119 T N -0.825 113.837 114.554 0.181 0.000 2.922 119 T HA 0.584 4.934 4.350 -0.000 0.000 0.281 119 T C 0.524 175.189 174.700 -0.059 0.000 1.005 119 T CA -0.827 61.308 62.100 0.058 0.000 0.982 119 T CB 1.877 70.763 68.868 0.031 0.000 1.158 119 T HN 0.136 nan 8.240 nan 0.000 0.566 120 E N 0.220 120.361 120.200 -0.099 0.000 2.389 120 E HA 0.181 4.531 4.350 -0.000 0.000 0.199 120 E C 0.801 177.331 176.600 -0.117 0.000 0.978 120 E CA 0.339 56.635 56.400 -0.173 0.000 0.912 120 E CB 0.418 30.036 29.700 -0.136 0.000 0.907 120 E HN 0.769 nan 8.360 nan 0.000 0.494 121 S N -0.670 114.991 115.700 -0.065 0.000 2.627 121 S HA 0.387 4.857 4.470 -0.000 0.000 0.283 121 S C 0.770 175.355 174.600 -0.025 0.000 1.127 121 S CA -0.698 57.474 58.200 -0.046 0.000 0.863 121 S CB 1.042 64.219 63.200 -0.037 0.000 1.121 121 S HN -0.150 nan 8.310 nan 0.000 0.479 122 I N 1.156 121.712 120.570 -0.024 0.000 2.286 122 I HA -0.060 4.110 4.170 -0.000 0.000 0.248 122 I C 2.647 178.766 176.117 0.002 0.000 1.115 122 I CA 1.706 62.998 61.300 -0.014 0.000 1.392 122 I CB -0.887 37.090 38.000 -0.038 0.000 1.065 122 I HN 0.952 nan 8.210 nan 0.000 0.418 123 E N 1.281 121.478 120.200 -0.005 0.000 2.048 123 E HA -0.307 4.043 4.350 -0.000 0.000 0.202 123 E C 2.157 178.765 176.600 0.013 0.000 1.021 123 E CA 2.024 58.426 56.400 0.005 0.000 0.825 123 E CB -0.337 29.361 29.700 -0.004 0.000 0.756 123 E HN 0.574 nan 8.360 nan 0.000 0.454 124 Q N -0.433 119.371 119.800 0.006 0.000 2.124 124 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 124 Q C 2.272 178.285 176.000 0.022 0.000 0.977 124 Q CA 1.393 57.203 55.803 0.011 0.000 0.850 124 Q CB -0.264 28.477 28.738 0.004 0.000 0.901 124 Q HN 0.453 nan 8.270 nan 0.000 0.429 125 A N 1.295 124.131 122.820 0.026 0.000 1.902 125 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 125 A C 2.021 179.635 177.584 0.049 0.000 1.181 125 A CA 1.218 53.277 52.037 0.037 0.000 0.623 125 A CB -0.597 18.428 19.000 0.042 0.000 0.818 125 A HN 0.294 nan 8.150 nan 0.000 0.443 126 I N -0.028 120.580 120.570 0.062 0.000 2.335 126 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 126 I C 2.145 178.291 176.117 0.049 0.000 1.129 126 I CA 1.547 62.893 61.300 0.076 0.000 1.402 126 I CB -1.564 36.490 38.000 0.090 0.000 1.069 126 I HN 0.476 nan 8.210 nan 0.000 0.424 127 E N 0.822 121.043 120.200 0.035 0.000 2.204 127 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 127 E C 1.986 178.598 176.600 0.021 0.000 0.989 127 E CA 0.819 57.234 56.400 0.025 0.000 0.824 127 E CB 0.026 29.738 29.700 0.020 0.000 0.756 127 E HN 0.481 nan 8.360 nan 0.000 0.477 128 R N -0.502 120.012 120.500 0.022 0.000 2.362 128 R HA 0.224 4.564 4.340 -0.000 0.000 0.227 128 R C 0.887 177.193 176.300 0.010 0.000 0.905 128 R CA 0.246 56.355 56.100 0.016 0.000 1.067 128 R CB 0.814 31.125 30.300 0.017 0.000 1.078 128 R HN -0.073 nan 8.270 nan 0.000 0.516 129 A N 0.649 123.479 122.820 0.016 0.000 2.684 129 A HA 0.439 4.759 4.320 -0.000 0.000 0.288 129 A C 0.768 178.354 177.584 0.003 0.000 1.337 129 A CA 0.248 52.290 52.037 0.009 0.000 0.946 129 A CB 0.010 19.024 19.000 0.024 0.000 1.093 129 A HN 0.306 nan 8.150 nan 0.000 0.543 130 G N -0.751 108.051 108.800 0.004 0.000 2.247 130 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.111 130 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.111 130 G C 0.243 175.146 174.900 0.005 0.000 1.045 130 G CA 0.563 45.663 45.100 0.000 0.000 0.715 130 G HN 1.338 nan 8.290 nan 0.000 0.485 131 T N -3.137 111.423 114.554 0.010 0.000 2.442 131 T HA 0.507 4.857 4.350 -0.000 0.000 0.196 131 T C 1.564 176.270 174.700 0.011 0.000 0.744 131 T CA 0.646 62.753 62.100 0.012 0.000 1.320 131 T CB 0.407 69.287 68.868 0.019 0.000 1.899 131 T HN 0.054 nan 8.240 nan 0.000 0.464 132 K N 1.399 121.807 120.400 0.012 0.000 2.059 132 K HA -0.035 4.285 4.320 -0.000 0.000 0.212 132 K C 1.824 178.430 176.600 0.009 0.000 1.050 132 K CA 1.761 58.054 56.287 0.010 0.000 0.927 132 K CB -0.583 31.924 32.500 0.011 0.000 0.714 132 K HN 0.595 nan 8.250 nan 0.000 0.447 133 A N 1.091 123.918 122.820 0.011 0.000 2.797 133 A HA 0.414 4.734 4.320 -0.000 0.000 0.287 133 A C 0.721 178.311 177.584 0.009 0.000 1.369 133 A CA 0.337 52.380 52.037 0.011 0.000 0.968 133 A CB -0.726 18.282 19.000 0.013 0.000 1.069 133 A HN 0.431 nan 8.150 nan 0.000 0.571 134 G N 0.438 109.242 108.800 0.007 0.000 2.569 134 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.259 134 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.259 134 G C -0.186 174.715 174.900 0.002 0.000 1.263 134 G CA 0.085 45.187 45.100 0.004 0.000 0.928 134 G HN 0.835 nan 8.290 nan 0.000 0.572 135 N N 0.431 119.129 118.700 -0.003 0.000 2.617 135 N HA 0.269 5.009 4.740 -0.000 0.000 0.263 135 N C 1.095 176.597 175.510 -0.014 0.000 1.074 135 N CA -0.485 52.560 53.050 -0.009 0.000 0.841 135 N CB 1.197 39.677 38.487 -0.012 0.000 1.221 135 N HN 0.555 nan 8.380 nan 0.000 0.529 136 K N 1.143 121.534 120.400 -0.015 0.000 2.281 136 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 136 K C 1.493 178.069 176.600 -0.040 0.000 1.046 136 K CA 1.143 57.417 56.287 -0.021 0.000 0.938 136 K CB 0.074 32.559 32.500 -0.025 0.000 0.737 136 K HN 0.618 nan 8.250 nan 0.000 0.458 137 G N 1.230 110.002 108.800 -0.046 0.000 2.484 137 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 137 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 137 G C 1.613 176.485 174.900 -0.047 0.000 1.219 137 G CA 1.132 46.196 45.100 -0.059 0.000 0.791 137 G HN 0.364 nan 8.290 nan 0.000 0.550 138 A N 0.482 123.282 122.820 -0.034 0.000 1.978 138 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 138 A C 2.185 179.757 177.584 -0.020 0.000 1.170 138 A CA 2.188 54.209 52.037 -0.026 0.000 0.636 138 A CB -0.476 18.513 19.000 -0.019 0.000 0.810 138 A HN 0.561 nan 8.150 nan 0.000 0.448 139 E N -0.193 119.997 120.200 -0.016 0.000 2.072 139 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 139 E C 2.132 178.727 176.600 -0.008 0.000 0.985 139 E CA 0.955 57.350 56.400 -0.008 0.000 0.801 139 E CB -0.262 29.437 29.700 -0.001 0.000 0.750 139 E HN 0.528 nan 8.360 nan 0.000 0.452 140 A N 1.302 124.112 122.820 -0.018 0.000 1.902 140 A HA -0.078 4.241 4.320 -0.000 0.000 0.217 140 A C 2.404 179.974 177.584 -0.023 0.000 1.181 140 A CA 1.725 53.751 52.037 -0.019 0.000 0.623 140 A CB -0.774 18.198 19.000 -0.046 0.000 0.818 140 A HN 0.422 nan 8.150 nan 0.000 0.443 141 A N -0.462 122.339 122.820 -0.032 0.000 1.865 141 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 141 A C 2.030 179.604 177.584 -0.017 0.000 1.191 141 A CA 1.834 53.852 52.037 -0.031 0.000 0.623 141 A CB -0.629 18.350 19.000 -0.035 0.000 0.826 141 A HN 0.399 nan 8.150 nan 0.000 0.444 142 L N 0.454 121.670 121.223 -0.012 0.000 2.017 142 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 142 L C 2.991 179.860 176.870 -0.002 0.000 1.073 142 L CA 2.608 57.444 54.840 -0.006 0.000 0.745 142 L CB -1.367 40.689 42.059 -0.004 0.000 0.894 142 L HN 0.673 nan 8.230 nan 0.000 0.432 143 T N -3.756 110.798 114.554 0.001 0.000 2.929 143 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 143 T C 1.865 176.568 174.700 0.005 0.000 1.085 143 T CA 0.897 63.001 62.100 0.006 0.000 1.125 143 T CB -0.442 68.435 68.868 0.014 0.000 0.874 143 T HN 0.253 nan 8.240 nan 0.000 0.494 144 A N 2.168 124.988 122.820 -0.000 0.000 1.832 144 A HA 0.176 4.496 4.320 -0.000 0.000 0.214 144 A C 2.394 179.979 177.584 0.001 0.000 1.200 144 A CA 1.323 53.359 52.037 -0.001 0.000 0.610 144 A CB -0.987 18.006 19.000 -0.012 0.000 0.842 144 A HN 0.497 nan 8.150 nan 0.000 0.444 145 L N -0.704 120.519 121.223 -0.000 0.000 1.971 145 L HA -0.294 4.045 4.340 -0.000 0.000 0.215 145 L C 2.718 179.590 176.870 0.004 0.000 1.072 145 L CA 2.215 57.056 54.840 0.002 0.000 0.758 145 L CB -0.788 41.271 42.059 0.001 0.000 0.889 145 L HN 0.627 nan 8.230 nan 0.000 0.433 146 E N -0.274 119.928 120.200 0.003 0.000 2.114 146 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 146 E C 2.339 178.942 176.600 0.004 0.000 1.008 146 E CA 1.557 57.959 56.400 0.003 0.000 0.810 146 E CB 0.038 29.740 29.700 0.003 0.000 0.739 146 E HN 0.295 nan 8.360 nan 0.000 0.456 147 M N 0.311 119.914 119.600 0.005 0.000 2.117 147 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 147 M C 2.336 178.639 176.300 0.006 0.000 1.065 147 M CA 1.236 56.539 55.300 0.006 0.000 1.114 147 M CB -0.813 31.791 32.600 0.007 0.000 1.361 147 M HN 0.260 nan 8.290 nan 0.000 0.408 148 I N 0.636 121.211 120.570 0.008 0.000 2.113 148 I HA -0.395 3.775 4.170 -0.000 0.000 0.242 148 I C 2.001 178.123 176.117 0.007 0.000 1.064 148 I CA 1.447 62.753 61.300 0.009 0.000 1.320 148 I CB -0.664 37.343 38.000 0.012 0.000 1.028 148 I HN 0.331 nan 8.210 nan 0.000 0.406 149 N N 0.425 119.129 118.700 0.006 0.000 2.142 149 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 149 N C 1.879 177.390 175.510 0.003 0.000 1.023 149 N CA 1.097 54.149 53.050 0.004 0.000 0.852 149 N CB -0.731 37.758 38.487 0.003 0.000 0.998 149 N HN 0.147 nan 8.380 nan 0.000 0.424 150 V N 1.653 121.569 119.914 0.003 0.000 2.324 150 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 150 V C 2.344 178.440 176.094 0.002 0.000 1.060 150 V CA 1.403 63.705 62.300 0.002 0.000 1.042 150 V CB -0.597 31.228 31.823 0.002 0.000 0.650 150 V HN 0.248 nan 8.190 nan 0.000 0.450 151 L N -0.426 120.799 121.223 0.003 0.000 1.988 151 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 151 L C 2.614 179.486 176.870 0.003 0.000 1.071 151 L CA 2.060 56.902 54.840 0.003 0.000 0.744 151 L CB -0.681 41.381 42.059 0.005 0.000 0.893 151 L HN 0.273 nan 8.230 nan 0.000 0.433 152 K N 0.686 121.088 120.400 0.003 0.000 2.189 152 K HA -0.224 4.095 4.320 -0.000 0.000 0.207 152 K C 1.398 177.999 176.600 0.002 0.000 1.046 152 K CA 1.511 57.799 56.287 0.003 0.000 0.928 152 K CB -0.122 32.380 32.500 0.003 0.000 0.720 152 K HN 0.320 nan 8.250 nan 0.000 0.458 153 A N 1.243 124.064 122.820 0.002 0.000 2.324 153 A HA 0.236 4.556 4.320 -0.000 0.000 0.240 153 A C 0.113 177.697 177.584 0.000 0.000 1.347 153 A CA 0.010 52.048 52.037 0.001 0.000 1.036 153 A CB -0.822 18.179 19.000 0.001 0.000 0.917 153 A HN 0.383 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494