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_f 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 5.031 123.731 118.700 -0.001 0.000 2.524 2 N HA 0.791 5.531 4.740 -0.000 0.000 0.283 2 N C -1.311 174.198 175.510 -0.001 0.000 1.142 2 N CA -0.651 52.398 53.050 -0.001 0.000 0.984 2 N CB 1.511 39.997 38.487 -0.001 0.000 1.155 2 N HN 0.637 nan 8.380 nan 0.000 0.467 3 I N 0.978 121.548 120.570 -0.001 0.000 2.730 3 I HA 0.362 4.532 4.170 -0.000 0.000 0.298 3 I C -0.663 175.454 176.117 -0.000 0.000 1.089 3 I CA -1.010 60.290 61.300 -0.000 0.000 1.041 3 I CB 2.165 40.164 38.000 -0.000 0.000 1.235 3 I HN 0.513 nan 8.210 nan 0.000 0.423 4 I N 5.229 125.799 120.570 -0.000 0.000 2.382 4 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 4 I C -0.616 175.501 176.117 0.000 0.000 1.007 4 I CA -0.679 60.621 61.300 0.000 0.000 1.142 4 I CB 1.125 39.125 38.000 0.000 0.000 1.289 4 I HN 0.381 nan 8.210 nan 0.000 0.453 5 K N 5.526 125.926 120.400 0.000 0.000 2.274 5 K HA 0.761 5.081 4.320 -0.000 0.000 0.262 5 K C -0.500 176.100 176.600 0.001 0.000 0.961 5 K CA -0.525 55.763 56.287 0.001 0.000 0.833 5 K CB 2.880 35.380 32.500 0.001 0.000 1.102 5 K HN 0.632 nan 8.250 nan 0.000 0.436 6 A N 2.752 125.573 122.820 0.001 0.000 2.256 6 A HA 0.363 4.683 4.320 -0.000 0.000 0.318 6 A C -0.382 177.203 177.584 0.002 0.000 1.103 6 A CA -0.694 51.344 52.037 0.002 0.000 0.860 6 A CB 0.688 19.689 19.000 0.002 0.000 1.182 6 A HN 0.871 nan 8.150 nan 0.000 0.501 7 N N -0.712 117.989 118.700 0.002 0.000 2.404 7 N HA 0.367 5.107 4.740 -0.000 0.000 0.297 7 N C 0.623 176.135 175.510 0.002 0.000 1.163 7 N CA -0.074 52.977 53.050 0.002 0.000 0.864 7 N CB 1.956 40.443 38.487 0.002 0.000 1.247 7 N HN 0.476 nan 8.380 nan 0.000 0.510 8 V N -0.741 119.174 119.914 0.002 0.000 3.406 8 V HA 0.362 4.482 4.120 -0.000 0.000 0.263 8 V C 0.897 176.992 176.094 0.001 0.000 1.172 8 V CA 0.173 62.474 62.300 0.001 0.000 1.140 8 V CB -0.744 31.079 31.823 0.000 0.000 0.784 8 V HN 0.587 nan 8.190 nan 0.000 0.467 9 A N 0.724 123.545 122.820 0.002 0.000 2.409 9 A HA 0.785 5.105 4.320 -0.000 0.000 0.267 9 A C 0.402 177.988 177.584 0.003 0.000 1.127 9 A CA 0.483 52.521 52.037 0.002 0.000 0.795 9 A CB 0.026 19.027 19.000 0.002 0.000 1.061 9 A HN 1.716 nan 8.150 nan 0.000 0.502 10 A N 4.728 127.550 122.820 0.004 0.000 2.913 10 A HA 0.576 4.896 4.320 -0.000 0.000 0.284 10 A C -2.145 175.443 177.584 0.007 0.000 1.273 10 A CA -0.489 51.551 52.037 0.005 0.000 0.899 10 A CB 0.589 19.593 19.000 0.007 0.000 1.444 10 A HN 0.507 nan 8.150 nan 0.000 0.586 11 P HA -0.038 nan 4.420 nan 0.000 0.220 11 P C 0.261 177.566 177.300 0.008 0.000 1.152 11 P CA 1.103 64.207 63.100 0.006 0.000 0.812 11 P CB 0.265 31.967 31.700 0.005 0.000 0.792 12 D N 0.023 120.427 120.400 0.006 0.000 2.323 12 D HA 0.178 4.818 4.640 -0.000 0.000 0.239 12 D C 0.797 177.102 176.300 0.008 0.000 1.129 12 D CA 0.212 54.216 54.000 0.005 0.000 0.865 12 D CB -0.166 40.635 40.800 0.002 0.000 0.913 12 D HN 0.161 nan 8.370 nan 0.000 0.517 13 A N 0.308 123.136 122.820 0.014 0.000 2.302 13 A HA 0.719 5.038 4.320 -0.000 0.000 0.285 13 A C 0.605 178.210 177.584 0.036 0.000 1.105 13 A CA -0.497 51.553 52.037 0.023 0.000 0.816 13 A CB 0.578 19.593 19.000 0.024 0.000 1.067 13 A HN 0.203 nan 8.150 nan 0.000 0.489 14 R N 1.014 121.548 120.500 0.057 0.000 2.360 14 R HA 0.633 4.973 4.340 -0.000 0.000 0.318 14 R C -1.220 175.201 176.300 0.202 0.000 0.950 14 R CA -0.421 55.744 56.100 0.108 0.000 0.837 14 R CB 0.748 31.084 30.300 0.059 0.000 1.165 14 R HN 0.940 nan 8.270 nan 0.000 0.458 15 V N 1.177 121.191 119.914 0.168 0.000 2.628 15 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 15 V C 0.166 176.233 176.094 -0.046 0.000 1.045 15 V CA -0.961 61.388 62.300 0.082 0.000 0.905 15 V CB 1.944 33.775 31.823 0.013 0.000 0.997 15 V HN 1.113 nan 8.190 nan 0.000 0.436 16 A N 5.259 127.920 122.820 -0.265 0.000 2.318 16 A HA 0.877 5.197 4.320 -0.000 0.000 0.324 16 A C -0.769 176.637 177.584 -0.298 0.000 1.170 16 A CA -0.512 51.228 52.037 -0.495 0.000 0.810 16 A CB 0.642 19.011 19.000 -1.051 0.000 1.198 16 A HN 0.759 nan 8.150 nan 0.000 0.484 17 I N 2.390 122.802 120.570 -0.263 0.000 2.354 17 I HA 0.344 4.513 4.170 -0.000 0.000 0.292 17 I C 0.204 176.155 176.117 -0.275 0.000 0.989 17 I CA -0.325 60.831 61.300 -0.240 0.000 1.188 17 I CB 2.177 40.040 38.000 -0.227 0.000 1.342 17 I HN 0.713 nan 8.210 nan 0.000 0.457 18 T N 5.042 119.447 114.554 -0.248 0.000 2.758 18 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 18 T C -0.370 174.166 174.700 -0.273 0.000 0.981 18 T CA -0.570 61.386 62.100 -0.240 0.000 0.965 18 T CB 1.192 69.960 68.868 -0.166 0.000 0.927 18 T HN 0.297 nan 8.240 nan 0.000 0.448 19 I N 2.342 122.688 120.570 -0.374 0.000 2.530 19 I HA 0.572 4.742 4.170 -0.000 0.000 0.297 19 I C 0.332 176.357 176.117 -0.153 0.000 1.011 19 I CA -1.401 59.668 61.300 -0.386 0.000 1.107 19 I CB 1.988 39.495 38.000 -0.822 0.000 1.285 19 I HN 0.865 nan 8.210 nan 0.000 0.436 20 A N 6.047 128.853 122.820 -0.023 0.000 2.320 20 A HA 0.316 4.636 4.320 -0.000 0.000 0.287 20 A C 1.194 178.962 177.584 0.308 0.000 1.181 20 A CA -0.526 51.597 52.037 0.144 0.000 0.831 20 A CB 0.314 19.385 19.000 0.118 0.000 1.102 20 A HN 0.927 nan 8.150 nan 0.000 0.513 21 R N 2.562 123.320 120.500 0.431 0.000 2.153 21 R HA 0.004 4.344 4.340 -0.000 0.000 0.218 21 R C 0.131 176.656 176.300 0.375 0.000 1.072 21 R CA 0.243 56.620 56.100 0.462 0.000 0.990 21 R CB -0.174 30.303 30.300 0.295 0.000 0.889 21 R HN 0.466 nan 8.270 nan 0.000 0.452 22 F N 3.815 123.858 119.950 0.156 0.000 2.602 22 F HA 0.052 4.578 4.527 -0.000 0.000 0.385 22 F C 0.087 175.966 175.800 0.131 0.000 1.063 22 F CA 0.022 58.095 58.000 0.122 0.000 1.233 22 F CB -0.107 38.960 39.000 0.112 0.000 1.067 22 F HN 0.293 nan 8.300 nan 0.000 0.564 23 N N 2.627 121.674 118.700 0.578 0.000 2.882 23 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 23 N C 1.381 177.048 175.510 0.261 0.000 1.079 23 N CA 1.198 54.400 53.050 0.254 0.000 0.800 23 N CB -1.344 37.146 38.487 0.004 0.000 1.124 23 N HN 0.855 nan 8.380 nan 0.000 0.557 24 Q N -0.777 119.203 119.800 0.300 0.000 2.234 24 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 24 Q C 1.790 177.928 176.000 0.229 0.000 0.980 24 Q CA 1.446 57.416 55.803 0.279 0.000 0.869 24 Q CB -0.499 28.398 28.738 0.264 0.000 0.912 24 Q HN 0.462 nan 8.270 nan 0.000 0.436 25 F N 0.973 120.989 119.950 0.110 0.000 2.147 25 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 25 F C 1.606 177.445 175.800 0.065 0.000 1.084 25 F CA 1.728 59.775 58.000 0.077 0.000 1.268 25 F CB 0.015 39.054 39.000 0.066 0.000 1.009 25 F HN 0.114 nan 8.300 nan 0.000 0.486 26 I N -0.561 120.180 120.570 0.285 0.000 2.556 26 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 26 I C 1.915 178.073 176.117 0.068 0.000 1.105 26 I CA 0.499 61.897 61.300 0.163 0.000 1.436 26 I CB -0.492 37.613 38.000 0.175 0.000 1.139 26 I HN -0.015 nan 8.210 nan 0.000 0.438 27 N N 1.163 119.920 118.700 0.094 0.000 2.258 27 N HA -0.214 4.526 4.740 -0.000 0.000 0.187 27 N C 1.277 176.820 175.510 0.054 0.000 1.012 27 N CA 1.352 54.438 53.050 0.060 0.000 0.870 27 N CB -0.478 38.069 38.487 0.100 0.000 0.977 27 N HN 0.346 nan 8.380 nan 0.000 0.434 28 D N 0.047 120.498 120.400 0.086 0.000 2.084 28 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 28 D C 1.894 178.197 176.300 0.005 0.000 0.990 28 D CA 0.883 54.930 54.000 0.079 0.000 0.826 28 D CB -0.390 40.430 40.800 0.033 0.000 0.971 28 D HN 0.107 nan 8.370 nan 0.000 0.453 29 S N -0.284 115.394 115.700 -0.037 0.000 2.382 29 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 29 S C 1.923 176.504 174.600 -0.031 0.000 1.027 29 S CA 0.337 58.512 58.200 -0.042 0.000 0.991 29 S CB -0.241 62.926 63.200 -0.055 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.311 122.516 121.223 -0.030 0.000 2.043 30 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 30 L C 2.202 179.034 176.870 -0.064 0.000 1.075 30 L CA 1.479 56.291 54.840 -0.046 0.000 0.752 30 L CB -1.047 40.980 42.059 -0.055 0.000 0.891 30 L HN 0.369 nan 8.230 nan 0.000 0.432 31 L N -0.459 120.724 121.223 -0.068 0.000 1.948 31 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 31 L C 2.189 179.029 176.870 -0.051 0.000 1.074 31 L CA 1.890 56.679 54.840 -0.085 0.000 0.753 31 L CB -1.270 40.737 42.059 -0.086 0.000 0.888 31 L HN 0.297 nan 8.230 nan 0.000 0.432 32 D N -0.162 120.223 120.400 -0.026 0.000 2.242 32 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 32 D C 2.030 178.316 176.300 -0.024 0.000 1.012 32 D CA 1.699 55.688 54.000 -0.018 0.000 0.875 32 D CB -0.823 39.968 40.800 -0.015 0.000 0.922 32 D HN 0.576 nan 8.370 nan 0.000 0.448 33 G N 0.557 109.339 108.800 -0.029 0.000 2.433 33 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 33 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 33 G C 1.749 176.631 174.900 -0.031 0.000 1.186 33 G CA 1.799 46.882 45.100 -0.027 0.000 0.779 33 G HN 0.468 nan 8.290 nan 0.000 0.543 34 A N 0.229 123.022 122.820 -0.045 0.000 1.851 34 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 34 A C 2.654 180.212 177.584 -0.043 0.000 1.195 34 A CA 2.412 54.419 52.037 -0.051 0.000 0.622 34 A CB -0.911 18.044 19.000 -0.076 0.000 0.831 34 A HN 0.378 nan 8.150 nan 0.000 0.444 35 V N 0.752 120.640 119.914 -0.044 0.000 2.231 35 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 35 V C 2.329 178.412 176.094 -0.019 0.000 1.054 35 V CA 2.731 65.012 62.300 -0.031 0.000 1.015 35 V CB -1.302 30.507 31.823 -0.024 0.000 0.638 35 V HN 0.774 nan 8.190 nan 0.000 0.444 36 D N 0.432 120.822 120.400 -0.016 0.000 2.126 36 D HA -0.260 4.380 4.640 -0.000 0.000 0.190 36 D C 2.059 178.352 176.300 -0.011 0.000 1.001 36 D CA 2.100 56.093 54.000 -0.011 0.000 0.841 36 D CB -0.297 40.497 40.800 -0.011 0.000 0.949 36 D HN 0.418 nan 8.370 nan 0.000 0.446 37 A N 0.293 123.104 122.820 -0.015 0.000 1.859 37 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 37 A C 2.477 180.055 177.584 -0.011 0.000 1.209 37 A CA 1.997 54.026 52.037 -0.013 0.000 0.639 37 A CB -1.303 17.687 19.000 -0.017 0.000 0.835 37 A HN 0.431 nan 8.150 nan 0.000 0.450 38 L N -0.642 120.572 121.223 -0.015 0.000 1.976 38 L HA -0.298 4.042 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 2.578 57.411 54.840 -0.011 0.000 0.784 38 L CB -1.230 40.820 42.059 -0.016 0.000 0.896 38 L HN 0.775 nan 8.230 nan 0.000 0.438 39 T N -1.964 112.587 114.554 -0.005 0.000 2.612 39 T HA -0.284 4.066 4.350 -0.000 0.000 0.259 39 T C 1.931 176.631 174.700 -0.001 0.000 1.065 39 T CA 1.290 63.389 62.100 -0.001 0.000 1.167 39 T CB -0.545 68.323 68.868 0.000 0.000 0.863 39 T HN 0.269 nan 8.240 nan 0.000 0.407 40 R N 0.430 120.929 120.500 -0.002 0.000 2.103 40 R HA -0.079 4.261 4.340 -0.000 0.000 0.242 40 R C 2.296 178.595 176.300 -0.001 0.000 1.142 40 R CA 1.796 57.895 56.100 -0.001 0.000 0.960 40 R CB -0.306 29.992 30.300 -0.002 0.000 0.858 40 R HN 0.461 nan 8.270 nan 0.000 0.439 41 I N -0.544 120.025 120.570 -0.002 0.000 2.512 41 I HA 0.057 4.227 4.170 -0.000 0.000 0.247 41 I C 2.269 178.386 176.117 -0.001 0.000 1.094 41 I CA 1.359 62.658 61.300 -0.002 0.000 1.427 41 I CB -1.241 36.757 38.000 -0.003 0.000 1.149 41 I HN 0.382 nan 8.210 nan 0.000 0.438 42 G N -0.430 108.370 108.800 -0.001 0.000 2.920 42 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.208 42 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.208 42 G C 0.823 175.724 174.900 0.002 0.000 1.159 42 G CA 0.130 45.230 45.100 0.000 0.000 0.784 42 G HN 0.366 nan 8.290 nan 0.000 0.535 43 Q N -1.561 118.240 119.800 0.002 0.000 2.460 43 Q HA -0.165 4.175 4.340 -0.000 0.000 0.248 43 Q C 0.409 176.412 176.000 0.005 0.000 0.847 43 Q CA 0.394 56.199 55.803 0.003 0.000 1.214 43 Q CB -2.182 26.557 28.738 0.003 0.000 1.523 43 Q HN 0.273 nan 8.270 nan 0.000 0.602 44 V N 1.364 121.281 119.914 0.005 0.000 2.585 44 V HA 0.076 4.196 4.120 -0.000 0.000 0.296 44 V C 0.895 176.995 176.094 0.010 0.000 1.035 44 V CA -0.072 62.233 62.300 0.009 0.000 1.084 44 V CB 1.152 32.981 31.823 0.009 0.000 0.953 44 V HN 0.036 nan 8.190 nan 0.000 0.483 45 K N 4.642 125.049 120.400 0.012 0.000 2.379 45 K HA 0.065 4.385 4.320 -0.000 0.000 0.284 45 K C 1.000 177.610 176.600 0.017 0.000 1.044 45 K CA -0.106 56.188 56.287 0.012 0.000 0.974 45 K CB 0.716 33.223 32.500 0.011 0.000 0.962 45 K HN 0.848 nan 8.250 nan 0.000 0.474 46 D N 1.848 122.257 120.400 0.015 0.000 2.338 46 D HA -0.110 4.530 4.640 -0.000 0.000 0.239 46 D C 0.025 176.339 176.300 0.024 0.000 1.095 46 D CA 0.222 54.232 54.000 0.017 0.000 0.888 46 D CB 0.011 40.819 40.800 0.014 0.000 0.899 46 D HN 0.572 nan 8.370 nan 0.000 0.525 47 D N -1.125 119.290 120.400 0.026 0.000 2.398 47 D HA 0.001 4.641 4.640 -0.000 0.000 0.210 47 D C 1.038 177.364 176.300 0.042 0.000 1.094 47 D CA -0.339 53.680 54.000 0.032 0.000 0.839 47 D CB -0.016 40.798 40.800 0.024 0.000 0.963 47 D HN -0.126 nan 8.370 nan 0.000 0.506 48 N N 0.330 119.056 118.700 0.044 0.000 2.299 48 N HA 0.163 4.903 4.740 -0.000 0.000 0.187 48 N C -0.072 175.494 175.510 0.094 0.000 1.099 48 N CA 0.067 53.156 53.050 0.064 0.000 0.867 48 N CB 1.099 39.614 38.487 0.047 0.000 0.974 48 N HN 0.334 nan 8.380 nan 0.000 0.477 49 I N 1.469 122.075 120.570 0.061 0.000 2.325 49 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 49 I C 0.428 176.570 176.117 0.042 0.000 1.019 49 I CA -0.225 61.099 61.300 0.039 0.000 1.302 49 I CB 1.220 39.225 38.000 0.009 0.000 1.401 49 I HN -0.104 nan 8.210 nan 0.000 0.485 50 T N 4.335 118.900 114.554 0.018 0.000 2.863 50 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 50 T C -0.800 173.838 174.700 -0.105 0.000 1.009 50 T CA -0.636 61.464 62.100 -0.001 0.000 0.989 50 T CB 1.822 70.747 68.868 0.096 0.000 1.004 50 T HN 0.191 nan 8.240 nan 0.000 0.455 51 V N 4.038 123.907 119.914 -0.075 0.000 2.444 51 V HA 0.550 4.670 4.120 -0.000 0.000 0.294 51 V C -0.508 175.508 176.094 -0.130 0.000 1.022 51 V CA -0.711 61.498 62.300 -0.152 0.000 0.850 51 V CB 1.767 33.508 31.823 -0.137 0.000 0.992 51 V HN 0.906 nan 8.190 nan 0.000 0.426 52 V N 4.305 124.093 119.914 -0.210 0.000 2.350 52 V HA 0.374 4.494 4.120 -0.000 0.000 0.285 52 V C -0.832 175.171 176.094 -0.151 0.000 1.014 52 V CA -0.801 61.436 62.300 -0.105 0.000 0.831 52 V CB 1.291 33.062 31.823 -0.087 0.000 1.000 52 V HN 0.896 nan 8.190 nan 0.000 0.433 53 W N 5.157 126.450 121.300 -0.013 0.000 2.485 53 W HA 0.522 5.182 4.660 -0.000 0.000 0.315 53 W C 0.301 176.825 176.519 0.008 0.000 1.304 53 W CA -0.448 56.898 57.345 0.000 0.000 1.345 53 W CB 0.969 30.434 29.460 0.008 0.000 1.368 53 W HN 0.528 nan 8.180 nan 0.000 0.497 54 V N 3.281 123.306 119.914 0.185 0.000 2.713 54 V HA 0.513 4.633 4.120 -0.000 0.000 0.307 54 V C -1.422 174.788 176.094 0.193 0.000 1.052 54 V CA -2.359 60.031 62.300 0.151 0.000 0.967 54 V CB 1.612 33.484 31.823 0.081 0.000 1.019 54 V HN 0.301 nan 8.190 nan 0.000 0.459 55 P HA 0.027 nan 4.420 nan 0.000 0.210 55 P C 0.763 178.200 177.300 0.228 0.000 1.189 55 P CA 1.665 64.867 63.100 0.169 0.000 0.920 55 P CB -0.053 31.717 31.700 0.118 0.000 0.782 56 G N -1.856 107.082 108.800 0.230 0.000 2.488 56 G HA2 0.433 4.393 3.960 -0.000 0.000 0.318 56 G HA3 0.433 4.393 3.960 -0.000 0.000 0.318 56 G C 1.003 176.033 174.900 0.217 0.000 1.188 56 G CA 0.140 45.418 45.100 0.297 0.000 0.944 56 G HN 0.224 nan 8.290 nan 0.000 0.495 57 A N -0.359 122.573 122.820 0.188 0.000 2.066 57 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 57 A C 1.871 179.528 177.584 0.122 0.000 1.157 57 A CA 1.248 53.343 52.037 0.097 0.000 0.670 57 A CB -0.572 18.448 19.000 0.034 0.000 0.804 57 A HN 0.747 nan 8.150 nan 0.000 0.453 58 Y N 1.507 121.835 120.300 0.047 0.000 2.333 58 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 58 Y C 1.928 177.849 175.900 0.036 0.000 1.144 58 Y CA 1.805 59.925 58.100 0.035 0.000 1.228 58 Y CB 0.134 38.627 38.460 0.055 0.000 0.985 58 Y HN 0.439 nan 8.280 nan 0.000 0.542 59 E N -0.130 120.096 120.200 0.044 0.000 2.299 59 E HA -0.091 4.258 4.350 -0.000 0.000 0.193 59 E C 2.342 178.903 176.600 -0.065 0.000 0.998 59 E CA 0.473 56.852 56.400 -0.035 0.000 0.851 59 E CB -0.593 29.140 29.700 0.056 0.000 0.795 59 E HN 0.506 nan 8.360 nan 0.000 0.492 60 L N 1.060 122.256 121.223 -0.046 0.000 2.054 60 L HA -0.226 4.114 4.340 -0.000 0.000 0.220 60 L C -0.433 176.395 176.870 -0.071 0.000 1.081 60 L CA 2.019 56.823 54.840 -0.059 0.000 0.780 60 L CB -1.957 40.065 42.059 -0.063 0.000 0.893 60 L HN 0.150 nan 8.230 nan 0.000 0.438 61 P HA -0.214 nan 4.420 nan 0.000 0.211 61 P C 2.021 179.277 177.300 -0.073 0.000 1.179 61 P CA 1.283 64.335 63.100 -0.081 0.000 0.910 61 P CB -0.020 31.611 31.700 -0.114 0.000 0.785 62 L N -0.934 120.235 121.223 -0.091 0.000 2.034 62 L HA -0.314 4.026 4.340 -0.000 0.000 0.217 62 L C 2.247 179.095 176.870 -0.037 0.000 1.077 62 L CA 2.387 57.191 54.840 -0.060 0.000 0.769 62 L CB -1.103 40.921 42.059 -0.059 0.000 0.890 62 L HN -0.027 nan 8.230 nan 0.000 0.435 63 A N -0.532 122.265 122.820 -0.039 0.000 1.865 63 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 63 A C 2.322 179.880 177.584 -0.044 0.000 1.191 63 A CA 2.748 54.765 52.037 -0.032 0.000 0.623 63 A CB -1.145 17.834 19.000 -0.035 0.000 0.826 63 A HN 0.619 nan 8.150 nan 0.000 0.444 64 T N -1.952 112.568 114.554 -0.056 0.000 2.867 64 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 64 T C 1.725 176.408 174.700 -0.028 0.000 1.057 64 T CA 1.625 63.690 62.100 -0.059 0.000 1.136 64 T CB -0.330 68.501 68.868 -0.063 0.000 0.874 64 T HN 0.636 nan 8.240 nan 0.000 0.466 65 E N 1.367 121.553 120.200 -0.023 0.000 2.023 65 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 65 E C 2.527 179.131 176.600 0.008 0.000 1.003 65 E CA 1.282 57.677 56.400 -0.009 0.000 0.809 65 E CB -0.666 29.025 29.700 -0.016 0.000 0.755 65 E HN 0.632 nan 8.360 nan 0.000 0.449 66 A N 1.380 124.205 122.820 0.008 0.000 1.884 66 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 66 A C 2.303 179.923 177.584 0.059 0.000 1.197 66 A CA 1.946 54.000 52.037 0.027 0.000 0.637 66 A CB -1.012 18.002 19.000 0.024 0.000 0.827 66 A HN 0.389 nan 8.150 nan 0.000 0.450 67 L N -1.269 119.988 121.223 0.055 0.000 2.083 67 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 67 L C 3.083 180.069 176.870 0.192 0.000 1.083 67 L CA 1.194 56.112 54.840 0.131 0.000 0.752 67 L CB -0.674 41.350 42.059 -0.059 0.000 0.899 67 L HN 0.493 nan 8.230 nan 0.000 0.433 68 A N -0.239 122.638 122.820 0.094 0.000 1.897 68 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 68 A C 2.304 179.928 177.584 0.067 0.000 1.181 68 A CA 1.021 53.109 52.037 0.085 0.000 0.620 68 A CB -0.204 18.821 19.000 0.042 0.000 0.821 68 A HN 0.185 nan 8.150 nan 0.000 0.443 69 K N 0.375 120.804 120.400 0.048 0.000 2.147 69 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 69 K C 2.246 178.865 176.600 0.033 0.000 1.049 69 K CA 1.310 57.616 56.287 0.032 0.000 0.936 69 K CB -0.621 31.893 32.500 0.023 0.000 0.722 69 K HN 0.517 nan 8.250 nan 0.000 0.446 70 S N 0.123 115.855 115.700 0.053 0.000 2.402 70 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 70 S C 1.673 176.270 174.600 -0.004 0.000 1.030 70 S CA 2.039 60.261 58.200 0.037 0.000 1.003 70 S CB -0.401 62.850 63.200 0.085 0.000 0.813 70 S HN 0.549 nan 8.310 nan 0.000 0.477 71 G N 0.684 109.492 108.800 0.013 0.000 2.257 71 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 71 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 71 G C 0.889 175.737 174.900 -0.087 0.000 0.984 71 G CA 0.912 46.002 45.100 -0.017 0.000 0.626 71 G HN 0.606 nan 8.290 nan 0.000 0.540 72 K N -0.898 119.380 120.400 -0.203 0.000 2.283 72 K HA 0.105 4.425 4.320 -0.000 0.000 0.202 72 K C 0.313 176.547 176.600 -0.611 0.000 1.048 72 K CA 0.905 56.904 56.287 -0.481 0.000 0.948 72 K CB -0.026 32.032 32.500 -0.737 0.000 0.742 72 K HN 0.578 nan 8.250 nan 0.000 0.458 73 Y N -0.404 119.891 120.300 -0.008 0.000 2.485 73 Y HA 0.173 4.723 4.550 0.000 0.000 0.345 73 Y C 0.678 176.572 175.900 -0.009 0.000 0.998 73 Y CA -1.176 56.918 58.100 -0.010 0.000 1.059 73 Y CB 1.328 39.780 38.460 -0.013 0.000 1.234 73 Y HN -0.150 nan 8.280 nan 0.000 0.461 74 D N 1.104 121.594 120.400 0.150 0.000 2.333 74 D HA 0.313 4.953 4.640 -0.000 0.000 0.208 74 D C 0.039 176.380 176.300 0.067 0.000 0.984 74 D CA 0.757 54.803 54.000 0.077 0.000 0.873 74 D CB 0.585 41.416 40.800 0.051 0.000 0.935 74 D HN 0.540 nan 8.370 nan 0.000 0.521 75 A N -0.097 122.771 122.820 0.080 0.000 2.590 75 A HA 0.460 4.780 4.320 -0.000 0.000 0.294 75 A C -1.579 176.004 177.584 -0.002 0.000 1.046 75 A CA -0.607 51.450 52.037 0.034 0.000 0.684 75 A CB 1.206 20.216 19.000 0.017 0.000 1.279 75 A HN -0.114 nan 8.150 nan 0.000 0.415 76 V N 1.228 121.123 119.914 -0.032 0.000 2.487 76 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 76 V C -0.292 175.756 176.094 -0.077 0.000 1.028 76 V CA -0.662 61.584 62.300 -0.089 0.000 0.860 76 V CB 1.636 33.399 31.823 -0.099 0.000 0.991 76 V HN 0.777 nan 8.190 nan 0.000 0.427 77 V N 4.066 123.918 119.914 -0.104 0.000 2.383 77 V HA 0.648 4.768 4.120 -0.000 0.000 0.275 77 V C 0.598 176.612 176.094 -0.133 0.000 1.036 77 V CA -0.360 61.880 62.300 -0.100 0.000 0.889 77 V CB 1.422 33.185 31.823 -0.099 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.623 129.367 122.820 -0.126 0.000 2.253 78 A HA 0.766 5.086 4.320 -0.000 0.000 0.316 78 A C -0.884 176.573 177.584 -0.212 0.000 1.327 78 A CA -0.372 51.569 52.037 -0.160 0.000 0.917 78 A CB 0.195 19.116 19.000 -0.132 0.000 1.162 78 A HN 0.611 nan 8.150 nan 0.000 0.535 79 L N 2.431 123.527 121.223 -0.210 0.000 2.313 79 L HA 0.854 5.194 4.340 -0.000 0.000 0.283 79 L C 0.592 177.352 176.870 -0.184 0.000 1.013 79 L CA 0.197 54.912 54.840 -0.208 0.000 0.816 79 L CB 1.467 43.402 42.059 -0.206 0.000 1.236 79 L HN 0.928 nan 8.230 nan 0.000 0.419 80 G N 1.091 109.787 108.800 -0.175 0.000 2.523 80 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 80 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 80 G C -1.575 173.260 174.900 -0.108 0.000 1.450 80 G CA -0.435 44.596 45.100 -0.116 0.000 0.790 80 G HN 0.353 nan 8.290 nan 0.000 0.496 81 T N -0.124 114.391 114.554 -0.066 0.000 2.861 81 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 81 T C -0.840 173.818 174.700 -0.069 0.000 1.003 81 T CA -0.339 61.729 62.100 -0.054 0.000 0.977 81 T CB 1.783 70.639 68.868 -0.020 0.000 0.996 81 T HN 0.645 nan 8.240 nan 0.000 0.448 82 V N 5.077 124.979 119.914 -0.019 0.000 2.398 82 V HA 0.462 4.582 4.120 -0.000 0.000 0.282 82 V C -0.333 175.874 176.094 0.188 0.000 1.014 82 V CA -0.732 61.580 62.300 0.021 0.000 0.838 82 V CB 0.982 32.785 31.823 -0.033 0.000 1.018 82 V HN 0.780 nan 8.190 nan 0.000 0.432 83 I N 3.818 124.455 120.570 0.112 0.000 2.385 83 I HA 0.484 4.654 4.170 -0.000 0.000 0.294 83 I C 0.701 176.881 176.117 0.105 0.000 0.988 83 I CA -0.596 60.760 61.300 0.094 0.000 1.265 83 I CB 1.334 39.333 38.000 -0.002 0.000 1.388 83 I HN 0.557 nan 8.210 nan 0.000 0.480 84 R N 3.864 124.254 120.500 -0.184 0.000 2.537 84 R HA 0.350 4.690 4.340 -0.000 0.000 0.280 84 R C 0.156 176.368 176.300 -0.147 0.000 1.058 84 R CA 0.137 55.974 56.100 -0.438 0.000 1.057 84 R CB 0.663 30.394 30.300 -0.949 0.000 0.973 84 R HN 0.883 nan 8.270 nan 0.000 0.438 85 G N 1.295 110.077 108.800 -0.030 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 0.550 175.446 174.900 -0.006 0.000 1.334 85 G CA -0.311 44.794 45.100 0.008 0.000 1.024 85 G HN 0.679 nan 8.290 nan 0.000 0.574 86 G N -1.168 107.641 108.800 0.016 0.000 2.484 86 G HA2 0.263 4.223 3.960 -0.000 0.000 0.218 86 G HA3 0.263 4.223 3.960 -0.000 0.000 0.218 86 G C 0.965 175.884 174.900 0.030 0.000 1.130 86 G CA 1.706 46.813 45.100 0.011 0.000 0.784 86 G HN 0.964 nan 8.290 nan 0.000 0.543 87 T N -3.791 110.802 114.554 0.066 0.000 2.938 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 87 T C 0.980 175.759 174.700 0.132 0.000 1.028 87 T CA 0.062 62.219 62.100 0.096 0.000 1.005 87 T CB 1.962 70.900 68.868 0.117 0.000 1.157 87 T HN 0.200 nan 8.240 nan 0.000 0.550 88 A N -0.475 122.428 122.820 0.139 0.000 2.291 88 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 88 A C 1.780 179.441 177.584 0.129 0.000 1.262 88 A CA 0.177 52.274 52.037 0.100 0.000 0.867 88 A CB -1.449 17.575 19.000 0.040 0.000 0.888 88 A HN 1.044 nan 8.150 nan 0.000 0.487 89 H N -0.667 118.492 119.070 0.149 0.000 2.352 89 H HA -0.237 4.319 4.556 -0.000 0.000 0.299 89 H C 1.751 177.148 175.328 0.116 0.000 1.097 89 H CA 2.226 58.377 56.048 0.171 0.000 1.311 89 H CB -0.261 29.581 29.762 0.132 0.000 1.377 89 H HN 0.616 nan 8.280 nan 0.000 0.504 90 F N 1.918 121.876 119.950 0.013 0.000 2.111 90 F HA -0.293 4.234 4.527 0.000 0.000 0.300 90 F C 2.448 178.156 175.800 -0.154 0.000 1.088 90 F CA 2.276 60.237 58.000 -0.064 0.000 1.243 90 F CB -0.321 38.660 39.000 -0.030 0.000 0.996 90 F HN 0.174 nan 8.300 nan 0.000 0.483 91 E N -0.534 119.514 120.200 -0.253 0.000 2.051 91 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 91 E C 1.954 178.241 176.600 -0.520 0.000 0.991 91 E CA 2.121 58.231 56.400 -0.484 0.000 0.799 91 E CB -0.509 28.829 29.700 -0.603 0.000 0.748 91 E HN 0.639 nan 8.360 nan 0.000 0.449 92 Y N -1.130 119.052 120.300 -0.196 0.000 2.420 92 Y HA -0.014 4.536 4.550 -0.000 0.000 0.292 92 Y C 2.087 177.880 175.900 -0.178 0.000 1.119 92 Y CA 0.377 58.377 58.100 -0.166 0.000 1.229 92 Y CB -0.437 37.929 38.460 -0.156 0.000 1.026 92 Y HN -0.070 nan 8.280 nan 0.000 0.554 93 V N 0.034 119.831 119.914 -0.194 0.000 2.229 93 V HA -0.290 3.830 4.120 -0.000 0.000 0.243 93 V C 2.574 178.633 176.094 -0.058 0.000 1.042 93 V CA 1.916 64.147 62.300 -0.114 0.000 1.000 93 V CB -1.410 30.276 31.823 -0.229 0.000 0.637 93 V HN 0.388 nan 8.190 nan 0.000 0.446 94 A N 0.407 123.072 122.820 -0.260 0.000 1.978 94 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 94 A C 2.313 179.840 177.584 -0.095 0.000 1.170 94 A CA 2.152 54.057 52.037 -0.220 0.000 0.636 94 A CB -1.225 17.465 19.000 -0.518 0.000 0.810 94 A HN 0.575 nan 8.150 nan 0.000 0.448 95 G N -0.601 108.127 108.800 -0.119 0.000 2.464 95 G HA2 0.079 4.039 3.960 -0.000 0.000 0.214 95 G HA3 0.079 4.039 3.960 -0.000 0.000 0.214 95 G C 1.536 176.455 174.900 0.032 0.000 1.218 95 G CA 1.001 46.076 45.100 -0.042 0.000 0.794 95 G HN 0.765 nan 8.290 nan 0.000 0.542 96 G N 0.528 109.392 108.800 0.106 0.000 2.527 96 G HA2 0.152 4.112 3.960 -0.000 0.000 0.219 96 G HA3 0.152 4.112 3.960 -0.000 0.000 0.219 96 G C 1.636 176.566 174.900 0.050 0.000 1.117 96 G CA 1.518 46.698 45.100 0.134 0.000 0.759 96 G HN 0.695 nan 8.290 nan 0.000 0.556 97 A N 0.219 123.083 122.820 0.073 0.000 1.920 97 A HA 0.250 4.570 4.320 -0.000 0.000 0.209 97 A C 2.523 180.199 177.584 0.154 0.000 1.229 97 A CA 1.544 53.624 52.037 0.072 0.000 0.671 97 A CB -0.679 18.372 19.000 0.085 0.000 0.886 97 A HN 0.368 nan 8.150 nan 0.000 0.461 98 S N 0.666 116.475 115.700 0.180 0.000 2.359 98 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 98 S C 1.756 176.336 174.600 -0.033 0.000 1.035 98 S CA 2.146 60.385 58.200 0.066 0.000 1.018 98 S CB -0.658 62.422 63.200 -0.201 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.390 119.073 118.700 -0.029 0.000 2.171 99 N HA 0.081 4.821 4.740 -0.000 0.000 0.184 99 N C 2.056 177.555 175.510 -0.019 0.000 1.021 99 N CA 0.761 53.791 53.050 -0.034 0.000 0.854 99 N CB -0.626 37.847 38.487 -0.023 0.000 0.994 99 N HN 0.494 nan 8.380 nan 0.000 0.426 100 G N 1.824 110.615 108.800 -0.014 0.000 2.553 100 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 100 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 100 G C 1.426 176.317 174.900 -0.015 0.000 1.195 100 G CA 0.733 45.813 45.100 -0.033 0.000 0.779 100 G HN 0.128 nan 8.290 nan 0.000 0.577 101 L N 0.733 121.967 121.223 0.018 0.000 2.012 101 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 101 L C 3.480 180.367 176.870 0.027 0.000 1.073 101 L CA 1.219 56.084 54.840 0.040 0.000 0.748 101 L CB -0.525 41.609 42.059 0.125 0.000 0.891 101 L HN 0.334 nan 8.230 nan 0.000 0.431 102 A N -1.015 121.811 122.820 0.011 0.000 1.940 102 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 102 A C 2.538 180.112 177.584 -0.016 0.000 1.176 102 A CA 2.193 54.219 52.037 -0.018 0.000 0.631 102 A CB -0.720 18.244 19.000 -0.060 0.000 0.814 102 A HN 0.398 nan 8.150 nan 0.000 0.446 103 S N -0.726 114.964 115.700 -0.016 0.000 2.348 103 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 103 S C 1.942 176.536 174.600 -0.010 0.000 1.033 103 S CA 1.590 59.782 58.200 -0.015 0.000 1.010 103 S CB -0.595 62.595 63.200 -0.017 0.000 0.891 103 S HN 0.320 nan 8.310 nan 0.000 0.442 104 V N 2.463 122.371 119.914 -0.009 0.000 2.250 104 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 104 V C 2.852 178.946 176.094 -0.001 0.000 1.060 104 V CA 2.159 64.456 62.300 -0.006 0.000 1.030 104 V CB -1.468 30.350 31.823 -0.009 0.000 0.643 104 V HN 0.643 nan 8.190 nan 0.000 0.445 105 A N -0.825 121.996 122.820 0.001 0.000 1.908 105 A HA -0.349 3.971 4.320 -0.000 0.000 0.218 105 A C 2.270 179.855 177.584 0.001 0.000 1.181 105 A CA 2.368 54.407 52.037 0.004 0.000 0.627 105 A CB -0.627 18.377 19.000 0.007 0.000 0.818 105 A HN 0.672 nan 8.150 nan 0.000 0.445 106 Q N -0.720 119.078 119.800 -0.003 0.000 2.124 106 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 106 Q C 1.043 177.041 176.000 -0.003 0.000 0.977 106 Q CA 1.853 57.653 55.803 -0.005 0.000 0.850 106 Q CB -0.115 28.617 28.738 -0.010 0.000 0.901 106 Q HN 0.627 nan 8.270 nan 0.000 0.429 107 D N -0.138 120.261 120.400 -0.003 0.000 2.162 107 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 107 D C 1.996 178.297 176.300 0.002 0.000 0.964 107 D CA 1.535 55.534 54.000 -0.001 0.000 0.847 107 D CB -0.266 40.532 40.800 -0.002 0.000 0.988 107 D HN 0.340 nan 8.370 nan 0.000 0.480 108 S N -0.507 115.195 115.700 0.004 0.000 2.527 108 S HA 0.170 4.639 4.470 -0.000 0.000 0.222 108 S C 1.905 176.511 174.600 0.010 0.000 0.985 108 S CA 0.954 59.160 58.200 0.009 0.000 0.921 108 S CB -0.064 63.144 63.200 0.014 0.000 0.772 108 S HN 0.326 nan 8.310 nan 0.000 0.529 109 G N 0.531 109.335 108.800 0.007 0.000 2.196 109 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.268 109 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.268 109 G C 0.156 175.063 174.900 0.011 0.000 0.975 109 G CA 0.438 45.542 45.100 0.007 0.000 0.648 109 G HN 0.801 nan 8.290 nan 0.000 0.538 110 V N 2.040 121.963 119.914 0.015 0.000 2.530 110 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 110 V C -1.479 174.625 176.094 0.016 0.000 1.048 110 V CA -1.385 60.928 62.300 0.021 0.000 0.997 110 V CB 1.294 33.136 31.823 0.032 0.000 0.987 110 V HN 0.111 nan 8.190 nan 0.000 0.477 111 P HA 0.210 nan 4.420 nan 0.000 0.271 111 P C -0.831 176.475 177.300 0.011 0.000 1.220 111 P CA 0.032 63.140 63.100 0.013 0.000 0.768 111 P CB 0.606 32.313 31.700 0.012 0.000 0.848 112 V N 3.027 122.949 119.914 0.014 0.000 2.448 112 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 112 V C 0.242 176.359 176.094 0.037 0.000 1.025 112 V CA -0.938 61.371 62.300 0.016 0.000 0.859 112 V CB 1.533 33.369 31.823 0.021 0.000 0.988 112 V HN 0.597 nan 8.190 nan 0.000 0.431 113 A N 4.406 127.239 122.820 0.023 0.000 2.276 113 A HA 0.653 4.973 4.320 -0.000 0.000 0.300 113 A C -0.649 176.974 177.584 0.065 0.000 1.235 113 A CA -0.297 51.764 52.037 0.040 0.000 0.867 113 A CB 0.085 19.085 19.000 0.001 0.000 1.137 113 A HN 0.796 nan 8.150 nan 0.000 0.527 114 F N 3.798 123.727 119.950 -0.036 0.000 2.567 114 F HA 0.465 4.992 4.527 -0.000 0.000 0.352 114 F C 1.061 176.841 175.800 -0.034 0.000 1.229 114 F CA -0.259 57.719 58.000 -0.036 0.000 1.228 114 F CB 0.287 39.268 39.000 -0.031 0.000 1.568 114 F HN 0.508 nan 8.300 nan 0.000 0.634 115 G N 5.086 113.693 108.800 -0.321 0.000 4.198 115 G HA2 0.441 4.401 3.960 -0.000 0.000 0.282 115 G HA3 0.441 4.401 3.960 -0.000 0.000 0.282 115 G C -1.133 173.514 174.900 -0.422 0.000 1.262 115 G CA -0.293 44.640 45.100 -0.278 0.000 1.473 115 G HN 0.346 nan 8.290 nan 0.000 0.624 116 V N 1.708 121.157 119.914 -0.774 0.000 2.378 116 V HA 0.372 4.492 4.120 -0.000 0.000 0.288 116 V C 0.371 176.276 176.094 -0.315 0.000 1.016 116 V CA -0.973 60.951 62.300 -0.628 0.000 0.840 116 V CB 1.453 32.739 31.823 -0.896 0.000 0.994 116 V HN 0.287 nan 8.190 nan 0.000 0.431 117 L N 4.659 125.796 121.223 -0.142 0.000 2.416 117 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 117 L C 0.509 177.400 176.870 0.035 0.000 1.161 117 L CA 0.228 55.054 54.840 -0.023 0.000 0.845 117 L CB 1.072 43.126 42.059 -0.008 0.000 1.119 117 L HN 0.833 nan 8.230 nan 0.000 0.464 118 T N -1.527 113.096 114.554 0.115 0.000 3.209 118 T HA 0.340 4.690 4.350 -0.000 0.000 0.366 118 T C -0.070 174.780 174.700 0.251 0.000 1.293 118 T CA -0.830 61.406 62.100 0.226 0.000 1.417 118 T CB 0.602 69.605 68.868 0.224 0.000 1.013 118 T HN 0.675 nan 8.240 nan 0.000 0.572 119 T N -0.916 113.747 114.554 0.183 0.000 2.938 119 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 119 T C 0.578 175.243 174.700 -0.059 0.000 1.028 119 T CA -0.837 61.299 62.100 0.059 0.000 1.005 119 T CB 1.902 70.789 68.868 0.031 0.000 1.157 119 T HN 0.122 nan 8.240 nan 0.000 0.550 120 E N 0.365 120.504 120.200 -0.101 0.000 2.307 120 E HA 0.165 4.515 4.350 -0.000 0.000 0.195 120 E C 0.840 177.367 176.600 -0.121 0.000 0.975 120 E CA 0.405 56.698 56.400 -0.178 0.000 0.878 120 E CB 0.301 29.918 29.700 -0.138 0.000 0.845 120 E HN 0.776 nan 8.360 nan 0.000 0.488 121 S N -0.705 114.954 115.700 -0.067 0.000 2.588 121 S HA 0.386 4.856 4.470 -0.000 0.000 0.275 121 S C 0.748 175.332 174.600 -0.026 0.000 1.130 121 S CA -0.711 57.460 58.200 -0.047 0.000 0.855 121 S CB 1.036 64.212 63.200 -0.039 0.000 1.116 121 S HN -0.146 nan 8.310 nan 0.000 0.472 122 I N 1.156 121.711 120.570 -0.026 0.000 2.286 122 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 122 I C 2.647 178.764 176.117 0.001 0.000 1.115 122 I CA 1.705 62.996 61.300 -0.016 0.000 1.392 122 I CB -0.847 37.128 38.000 -0.041 0.000 1.065 122 I HN 0.952 nan 8.210 nan 0.000 0.418 123 E N 1.244 121.440 120.200 -0.006 0.000 2.065 123 E HA -0.302 4.048 4.350 -0.000 0.000 0.201 123 E C 2.155 178.763 176.600 0.013 0.000 1.016 123 E CA 1.973 58.375 56.400 0.004 0.000 0.818 123 E CB -0.311 29.386 29.700 -0.004 0.000 0.749 123 E HN 0.571 nan 8.360 nan 0.000 0.453 124 Q N -0.401 119.403 119.800 0.006 0.000 2.084 124 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 124 Q C 2.290 178.303 176.000 0.023 0.000 0.978 124 Q CA 1.398 57.207 55.803 0.011 0.000 0.844 124 Q CB -0.279 28.462 28.738 0.004 0.000 0.898 124 Q HN 0.451 nan 8.270 nan 0.000 0.426 125 A N 1.350 124.186 122.820 0.027 0.000 1.883 125 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 125 A C 2.023 179.637 177.584 0.050 0.000 1.186 125 A CA 1.333 53.392 52.037 0.038 0.000 0.624 125 A CB -0.665 18.360 19.000 0.042 0.000 0.822 125 A HN 0.306 nan 8.150 nan 0.000 0.444 126 I N -0.087 120.521 120.570 0.063 0.000 2.335 126 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 126 I C 2.169 178.316 176.117 0.049 0.000 1.129 126 I CA 1.595 62.941 61.300 0.078 0.000 1.402 126 I CB -1.603 36.453 38.000 0.092 0.000 1.069 126 I HN 0.477 nan 8.210 nan 0.000 0.424 127 E N 0.840 121.062 120.200 0.036 0.000 2.150 127 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 127 E C 2.003 178.617 176.600 0.022 0.000 0.985 127 E CA 0.843 57.258 56.400 0.026 0.000 0.814 127 E CB 0.000 29.712 29.700 0.020 0.000 0.752 127 E HN 0.482 nan 8.360 nan 0.000 0.466 128 R N -0.437 120.076 120.500 0.023 0.000 2.362 128 R HA 0.214 4.554 4.340 -0.000 0.000 0.227 128 R C 0.870 177.176 176.300 0.011 0.000 0.905 128 R CA 0.260 56.370 56.100 0.017 0.000 1.067 128 R CB 0.781 31.092 30.300 0.018 0.000 1.078 128 R HN -0.068 nan 8.270 nan 0.000 0.516 129 A N 0.615 123.445 122.820 0.016 0.000 2.684 129 A HA 0.445 4.765 4.320 -0.000 0.000 0.288 129 A C 0.731 178.317 177.584 0.003 0.000 1.337 129 A CA 0.195 52.238 52.037 0.009 0.000 0.946 129 A CB 0.048 19.062 19.000 0.024 0.000 1.093 129 A HN 0.295 nan 8.150 nan 0.000 0.543 130 G N -0.604 108.198 108.800 0.003 0.000 2.245 130 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.130 130 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.130 130 G C 0.224 175.127 174.900 0.005 0.000 1.040 130 G CA 0.562 45.661 45.100 -0.000 0.000 0.713 130 G HN 1.398 nan 8.290 nan 0.000 0.488 131 T N -3.283 111.277 114.554 0.010 0.000 2.442 131 T HA 0.515 4.865 4.350 -0.000 0.000 0.196 131 T C 1.570 176.276 174.700 0.011 0.000 0.744 131 T CA 0.650 62.757 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 0.069 nan 8.240 nan 0.000 0.464 132 K N 1.408 121.815 120.400 0.012 0.000 2.052 132 K HA -0.064 4.256 4.320 -0.000 0.000 0.215 132 K C 1.853 178.458 176.600 0.010 0.000 1.053 132 K CA 1.834 58.127 56.287 0.010 0.000 0.934 132 K CB -0.628 31.879 32.500 0.011 0.000 0.717 132 K HN 0.602 nan 8.250 nan 0.000 0.450 133 A N 1.078 123.905 122.820 0.011 0.000 2.640 133 A HA 0.416 4.736 4.320 -0.000 0.000 0.282 133 A C 0.706 178.295 177.584 0.009 0.000 1.357 133 A CA 0.356 52.399 52.037 0.011 0.000 0.946 133 A CB -0.697 18.311 19.000 0.013 0.000 1.065 133 A HN 0.449 nan 8.150 nan 0.000 0.541 134 G N 0.369 109.174 108.800 0.007 0.000 2.562 134 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.250 134 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.250 134 G C -0.243 174.658 174.900 0.002 0.000 1.269 134 G CA 0.035 45.137 45.100 0.004 0.000 0.919 134 G HN 0.821 nan 8.290 nan 0.000 0.574 135 N N 0.432 119.131 118.700 -0.003 0.000 2.617 135 N HA 0.275 5.015 4.740 -0.000 0.000 0.263 135 N C 1.091 176.593 175.510 -0.014 0.000 1.074 135 N CA -0.496 52.549 53.050 -0.009 0.000 0.841 135 N CB 1.206 39.685 38.487 -0.012 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.160 121.551 120.400 -0.015 0.000 2.281 136 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 136 K C 1.492 178.068 176.600 -0.040 0.000 1.046 136 K CA 1.105 57.379 56.287 -0.021 0.000 0.938 136 K CB 0.081 32.567 32.500 -0.023 0.000 0.737 136 K HN 0.617 nan 8.250 nan 0.000 0.458 137 G N 1.195 109.967 108.800 -0.046 0.000 2.484 137 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 137 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 137 G C 1.606 176.478 174.900 -0.048 0.000 1.219 137 G CA 1.084 46.149 45.100 -0.060 0.000 0.791 137 G HN 0.364 nan 8.290 nan 0.000 0.550 138 A N 0.461 123.261 122.820 -0.034 0.000 1.972 138 A HA -0.044 4.275 4.320 -0.000 0.000 0.219 138 A C 2.174 179.746 177.584 -0.020 0.000 1.169 138 A CA 2.109 54.130 52.037 -0.026 0.000 0.635 138 A CB -0.435 18.553 19.000 -0.019 0.000 0.810 138 A HN 0.556 nan 8.150 nan 0.000 0.446 139 E N -0.096 120.094 120.200 -0.017 0.000 2.072 139 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 139 E C 2.116 178.712 176.600 -0.008 0.000 0.985 139 E CA 0.941 57.336 56.400 -0.008 0.000 0.801 139 E CB -0.260 29.439 29.700 -0.001 0.000 0.750 139 E HN 0.518 nan 8.360 nan 0.000 0.452 140 A N 1.382 124.192 122.820 -0.018 0.000 1.902 140 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 140 A C 2.429 179.999 177.584 -0.023 0.000 1.181 140 A CA 1.764 53.789 52.037 -0.019 0.000 0.623 140 A CB -0.830 18.142 19.000 -0.047 0.000 0.818 140 A HN 0.424 nan 8.150 nan 0.000 0.443 141 A N -0.516 122.285 122.820 -0.033 0.000 1.883 141 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 141 A C 2.046 179.619 177.584 -0.017 0.000 1.186 141 A CA 1.886 53.904 52.037 -0.031 0.000 0.624 141 A CB -0.616 18.363 19.000 -0.036 0.000 0.822 141 A HN 0.404 nan 8.150 nan 0.000 0.444 142 L N 0.350 121.565 121.223 -0.012 0.000 2.017 142 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 142 L C 3.016 179.885 176.870 -0.002 0.000 1.073 142 L CA 2.604 57.440 54.840 -0.006 0.000 0.745 142 L CB -1.380 40.676 42.059 -0.004 0.000 0.894 142 L HN 0.670 nan 8.230 nan 0.000 0.432 143 T N -3.547 111.008 114.554 0.001 0.000 2.881 143 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 143 T C 1.879 176.583 174.700 0.006 0.000 1.068 143 T CA 0.972 63.076 62.100 0.006 0.000 1.131 143 T CB -0.489 68.388 68.868 0.014 0.000 0.871 143 T HN 0.252 nan 8.240 nan 0.000 0.479 144 A N 2.143 124.963 122.820 0.000 0.000 1.841 144 A HA 0.154 4.474 4.320 -0.000 0.000 0.214 144 A C 2.424 180.009 177.584 0.002 0.000 1.195 144 A CA 1.408 53.444 52.037 -0.001 0.000 0.611 144 A CB -0.989 18.004 19.000 -0.011 0.000 0.835 144 A HN 0.511 nan 8.150 nan 0.000 0.443 145 L N -0.758 120.465 121.223 -0.000 0.000 1.971 145 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 145 L C 2.726 179.598 176.870 0.004 0.000 1.072 145 L CA 2.194 57.036 54.840 0.003 0.000 0.758 145 L CB -0.775 41.285 42.059 0.001 0.000 0.889 145 L HN 0.616 nan 8.230 nan 0.000 0.433 146 E N -0.292 119.910 120.200 0.003 0.000 2.114 146 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 146 E C 2.342 178.944 176.600 0.005 0.000 1.008 146 E CA 1.480 57.882 56.400 0.004 0.000 0.810 146 E CB 0.059 29.762 29.700 0.003 0.000 0.739 146 E HN 0.299 nan 8.360 nan 0.000 0.456 147 M N 0.316 119.919 119.600 0.006 0.000 2.086 147 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 147 M C 2.351 178.655 176.300 0.007 0.000 1.067 147 M CA 1.234 56.537 55.300 0.006 0.000 1.116 147 M CB -0.848 31.756 32.600 0.008 0.000 1.348 147 M HN 0.245 nan 8.290 nan 0.000 0.407 148 I N 0.704 121.279 120.570 0.008 0.000 2.113 148 I HA -0.404 3.766 4.170 -0.000 0.000 0.242 148 I C 2.001 178.122 176.117 0.007 0.000 1.064 148 I CA 1.518 62.824 61.300 0.010 0.000 1.320 148 I CB -0.712 37.295 38.000 0.012 0.000 1.028 148 I HN 0.334 nan 8.210 nan 0.000 0.406 149 N N 0.371 119.075 118.700 0.006 0.000 2.142 149 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 149 N C 1.858 177.370 175.510 0.003 0.000 1.023 149 N CA 1.074 54.127 53.050 0.004 0.000 0.852 149 N CB -0.672 37.818 38.487 0.004 0.000 0.998 149 N HN 0.157 nan 8.380 nan 0.000 0.424 150 V N 1.588 121.504 119.914 0.003 0.000 2.282 150 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 150 V C 2.337 178.432 176.094 0.002 0.000 1.057 150 V CA 1.371 63.673 62.300 0.003 0.000 1.032 150 V CB -0.606 31.218 31.823 0.003 0.000 0.645 150 V HN 0.241 nan 8.190 nan 0.000 0.447 151 L N -0.314 120.911 121.223 0.003 0.000 1.961 151 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 151 L C 2.610 179.482 176.870 0.003 0.000 1.072 151 L CA 2.219 57.061 54.840 0.003 0.000 0.749 151 L CB -0.758 41.304 42.059 0.005 0.000 0.889 151 L HN 0.272 nan 8.230 nan 0.000 0.432 152 K N 0.553 120.956 120.400 0.004 0.000 2.207 152 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 152 K C 1.378 177.979 176.600 0.002 0.000 1.046 152 K CA 1.655 57.944 56.287 0.003 0.000 0.929 152 K CB -0.159 32.343 32.500 0.003 0.000 0.720 152 K HN 0.352 nan 8.250 nan 0.000 0.463 153 A N 1.085 123.906 122.820 0.002 0.000 2.416 153 A HA 0.248 4.568 4.320 -0.000 0.000 0.252 153 A C 0.157 177.741 177.584 0.001 0.000 1.353 153 A CA -0.038 51.999 52.037 0.001 0.000 0.996 153 A CB -0.772 18.229 19.000 0.001 0.000 0.961 153 A HN 0.385 nan 8.150 nan 0.000 0.523 154 I N 0.000 120.570 120.570 0.001 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