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_H 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 5.029 123.728 118.700 -0.001 0.000 2.509 2 N HA 0.811 5.551 4.740 -0.000 0.000 0.287 2 N C -1.343 174.167 175.510 -0.001 0.000 1.121 2 N CA -0.691 52.359 53.050 -0.001 0.000 0.977 2 N CB 1.607 40.093 38.487 -0.001 0.000 1.167 2 N HN 0.635 nan 8.380 nan 0.000 0.476 3 I N 1.021 121.590 120.570 -0.001 0.000 2.730 3 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 3 I C -0.702 175.415 176.117 -0.000 0.000 1.089 3 I CA -1.004 60.296 61.300 -0.001 0.000 1.041 3 I CB 2.182 40.181 38.000 -0.000 0.000 1.235 3 I HN 0.512 nan 8.210 nan 0.000 0.423 4 I N 5.360 125.930 120.570 -0.000 0.000 2.382 4 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 4 I C -0.576 175.541 176.117 0.000 0.000 1.007 4 I CA -0.685 60.615 61.300 -0.000 0.000 1.142 4 I CB 1.071 39.072 38.000 -0.000 0.000 1.289 4 I HN 0.367 nan 8.210 nan 0.000 0.453 5 K N 5.627 126.027 120.400 0.000 0.000 2.274 5 K HA 0.757 5.077 4.320 -0.000 0.000 0.262 5 K C -0.500 176.101 176.600 0.001 0.000 0.961 5 K CA -0.520 55.767 56.287 0.001 0.000 0.833 5 K CB 2.815 35.315 32.500 0.001 0.000 1.102 5 K HN 0.642 nan 8.250 nan 0.000 0.436 6 A N 2.807 125.628 122.820 0.001 0.000 2.256 6 A HA 0.364 4.684 4.320 -0.000 0.000 0.318 6 A C -0.354 177.231 177.584 0.002 0.000 1.103 6 A CA -0.691 51.347 52.037 0.002 0.000 0.860 6 A CB 0.692 19.693 19.000 0.002 0.000 1.182 6 A HN 0.872 nan 8.150 nan 0.000 0.501 7 N N -0.763 117.938 118.700 0.002 0.000 2.432 7 N HA 0.368 5.108 4.740 -0.000 0.000 0.292 7 N C 0.648 176.159 175.510 0.002 0.000 1.193 7 N CA -0.038 53.013 53.050 0.002 0.000 0.878 7 N CB 1.973 40.461 38.487 0.001 0.000 1.252 7 N HN 0.487 nan 8.380 nan 0.000 0.520 8 V N -0.851 119.064 119.914 0.001 0.000 3.235 8 V HA 0.365 4.485 4.120 -0.000 0.000 0.259 8 V C 0.921 177.016 176.094 0.001 0.000 1.133 8 V CA 0.229 62.529 62.300 0.001 0.000 1.128 8 V CB -0.759 31.064 31.823 -0.000 0.000 0.757 8 V HN 0.591 nan 8.190 nan 0.000 0.469 9 A N 0.705 123.526 122.820 0.001 0.000 2.450 9 A HA 0.775 5.095 4.320 -0.000 0.000 0.255 9 A C 0.418 178.004 177.584 0.003 0.000 1.096 9 A CA 0.484 52.522 52.037 0.002 0.000 0.778 9 A CB 0.021 19.022 19.000 0.001 0.000 1.031 9 A HN 1.745 nan 8.150 nan 0.000 0.494 10 A N 4.626 127.448 122.820 0.004 0.000 2.913 10 A HA 0.568 4.888 4.320 -0.000 0.000 0.284 10 A C -2.063 175.525 177.584 0.007 0.000 1.273 10 A CA -0.439 51.601 52.037 0.005 0.000 0.899 10 A CB 0.542 19.546 19.000 0.006 0.000 1.444 10 A HN 0.515 nan 8.150 nan 0.000 0.586 11 P HA -0.056 nan 4.420 nan 0.000 0.218 11 P C 0.257 177.562 177.300 0.008 0.000 1.152 11 P CA 1.129 64.232 63.100 0.006 0.000 0.826 11 P CB 0.241 31.944 31.700 0.005 0.000 0.790 12 D N 0.035 120.439 120.400 0.006 0.000 2.332 12 D HA 0.183 4.823 4.640 -0.000 0.000 0.244 12 D C 0.815 177.120 176.300 0.009 0.000 1.136 12 D CA 0.224 54.227 54.000 0.006 0.000 0.884 12 D CB -0.181 40.621 40.800 0.003 0.000 0.906 12 D HN 0.173 nan 8.370 nan 0.000 0.520 13 A N 0.266 123.095 122.820 0.014 0.000 2.279 13 A HA 0.737 5.057 4.320 -0.000 0.000 0.303 13 A C 0.589 178.195 177.584 0.036 0.000 1.108 13 A CA -0.507 51.544 52.037 0.023 0.000 0.830 13 A CB 0.627 19.641 19.000 0.024 0.000 1.106 13 A HN 0.204 nan 8.150 nan 0.000 0.493 14 R N 0.784 121.318 120.500 0.056 0.000 2.409 14 R HA 0.639 4.979 4.340 -0.000 0.000 0.313 14 R C -1.282 175.132 176.300 0.190 0.000 0.953 14 R CA -0.427 55.736 56.100 0.105 0.000 0.849 14 R CB 0.802 31.139 30.300 0.062 0.000 1.171 14 R HN 0.957 nan 8.270 nan 0.000 0.458 15 V N 1.217 121.227 119.914 0.160 0.000 2.628 15 V HA 0.875 4.995 4.120 -0.000 0.000 0.306 15 V C 0.147 176.214 176.094 -0.045 0.000 1.045 15 V CA -0.964 61.383 62.300 0.079 0.000 0.905 15 V CB 1.944 33.774 31.823 0.012 0.000 0.997 15 V HN 1.123 nan 8.190 nan 0.000 0.436 16 A N 5.374 128.033 122.820 -0.267 0.000 2.318 16 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 16 A C -0.743 176.661 177.584 -0.300 0.000 1.170 16 A CA -0.505 51.232 52.037 -0.500 0.000 0.810 16 A CB 0.601 18.962 19.000 -1.065 0.000 1.198 16 A HN 0.758 nan 8.150 nan 0.000 0.484 17 I N 2.360 122.771 120.570 -0.265 0.000 2.354 17 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 17 I C 0.164 176.114 176.117 -0.278 0.000 0.989 17 I CA -0.336 60.819 61.300 -0.242 0.000 1.188 17 I CB 2.198 40.060 38.000 -0.230 0.000 1.342 17 I HN 0.713 nan 8.210 nan 0.000 0.457 18 T N 5.002 119.406 114.554 -0.250 0.000 2.758 18 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 18 T C -0.375 174.160 174.700 -0.275 0.000 0.981 18 T CA -0.579 61.376 62.100 -0.242 0.000 0.965 18 T CB 1.249 70.018 68.868 -0.166 0.000 0.927 18 T HN 0.292 nan 8.240 nan 0.000 0.448 19 I N 2.287 122.629 120.570 -0.379 0.000 2.530 19 I HA 0.582 4.752 4.170 -0.000 0.000 0.297 19 I C 0.307 176.335 176.117 -0.149 0.000 1.011 19 I CA -1.396 59.669 61.300 -0.392 0.000 1.107 19 I CB 2.002 39.497 38.000 -0.842 0.000 1.285 19 I HN 0.863 nan 8.210 nan 0.000 0.436 20 A N 5.948 128.756 122.820 -0.019 0.000 2.328 20 A HA 0.343 4.663 4.320 -0.000 0.000 0.284 20 A C 1.155 178.925 177.584 0.309 0.000 1.160 20 A CA -0.557 51.569 52.037 0.147 0.000 0.818 20 A CB 0.379 19.452 19.000 0.120 0.000 1.087 20 A HN 0.925 nan 8.150 nan 0.000 0.504 21 R N 2.473 123.229 120.500 0.427 0.000 2.153 21 R HA 0.015 4.355 4.340 -0.000 0.000 0.218 21 R C 0.124 176.647 176.300 0.371 0.000 1.072 21 R CA 0.215 56.588 56.100 0.454 0.000 0.990 21 R CB -0.183 30.288 30.300 0.285 0.000 0.889 21 R HN 0.463 nan 8.270 nan 0.000 0.452 22 F N 3.864 123.907 119.950 0.155 0.000 2.602 22 F HA 0.039 4.566 4.527 0.000 0.000 0.385 22 F C 0.114 175.992 175.800 0.130 0.000 1.063 22 F CA 0.069 58.142 58.000 0.122 0.000 1.233 22 F CB -0.116 38.951 39.000 0.112 0.000 1.067 22 F HN 0.299 nan 8.300 nan 0.000 0.564 23 N N 2.580 121.633 118.700 0.588 0.000 2.829 23 N HA -0.282 4.458 4.740 -0.000 0.000 0.250 23 N C 1.403 177.070 175.510 0.261 0.000 1.090 23 N CA 1.209 54.414 53.050 0.259 0.000 0.781 23 N CB -1.330 37.163 38.487 0.011 0.000 1.124 23 N HN 0.856 nan 8.380 nan 0.000 0.559 24 Q N -0.737 119.241 119.800 0.297 0.000 2.234 24 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 24 Q C 1.794 177.930 176.000 0.226 0.000 0.980 24 Q CA 1.494 57.461 55.803 0.273 0.000 0.869 24 Q CB -0.523 28.368 28.738 0.254 0.000 0.912 24 Q HN 0.463 nan 8.270 nan 0.000 0.436 25 F N 0.936 120.951 119.950 0.109 0.000 2.147 25 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 25 F C 1.573 177.412 175.800 0.065 0.000 1.084 25 F CA 1.715 59.761 58.000 0.076 0.000 1.268 25 F CB 0.026 39.065 39.000 0.065 0.000 1.009 25 F HN 0.118 nan 8.300 nan 0.000 0.486 26 I N -0.625 120.109 120.570 0.274 0.000 2.556 26 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 26 I C 1.911 178.067 176.117 0.065 0.000 1.105 26 I CA 0.460 61.855 61.300 0.157 0.000 1.436 26 I CB -0.483 37.619 38.000 0.171 0.000 1.139 26 I HN -0.030 nan 8.210 nan 0.000 0.438 27 N N 1.151 119.907 118.700 0.093 0.000 2.258 27 N HA -0.207 4.533 4.740 -0.000 0.000 0.187 27 N C 1.281 176.826 175.510 0.057 0.000 1.012 27 N CA 1.315 54.403 53.050 0.062 0.000 0.870 27 N CB -0.463 38.087 38.487 0.104 0.000 0.977 27 N HN 0.334 nan 8.380 nan 0.000 0.434 28 D N 0.059 120.512 120.400 0.088 0.000 2.092 28 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 28 D C 1.875 178.178 176.300 0.004 0.000 0.994 28 D CA 0.922 54.969 54.000 0.078 0.000 0.828 28 D CB -0.386 40.431 40.800 0.028 0.000 0.963 28 D HN 0.111 nan 8.370 nan 0.000 0.450 29 S N -0.354 115.322 115.700 -0.039 0.000 2.383 29 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 29 S C 1.904 176.485 174.600 -0.032 0.000 1.026 29 S CA 0.266 58.440 58.200 -0.044 0.000 0.981 29 S CB -0.210 62.956 63.200 -0.057 0.000 0.818 29 S HN 0.035 nan 8.310 nan 0.000 0.472 30 L N 1.340 122.545 121.223 -0.030 0.000 2.013 30 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 30 L C 2.205 179.037 176.870 -0.063 0.000 1.073 30 L CA 1.483 56.295 54.840 -0.046 0.000 0.753 30 L CB -1.059 40.967 42.059 -0.055 0.000 0.890 30 L HN 0.364 nan 8.230 nan 0.000 0.432 31 L N -0.425 120.758 121.223 -0.066 0.000 1.948 31 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 31 L C 2.200 179.040 176.870 -0.050 0.000 1.074 31 L CA 1.904 56.694 54.840 -0.083 0.000 0.753 31 L CB -1.268 40.741 42.059 -0.082 0.000 0.888 31 L HN 0.305 nan 8.230 nan 0.000 0.432 32 D N -0.166 120.219 120.400 -0.025 0.000 2.191 32 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 32 D C 2.048 178.333 176.300 -0.024 0.000 1.007 32 D CA 1.665 55.655 54.000 -0.017 0.000 0.865 32 D CB -0.856 39.935 40.800 -0.015 0.000 0.929 32 D HN 0.564 nan 8.370 nan 0.000 0.447 33 G N 0.694 109.477 108.800 -0.029 0.000 2.480 33 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 33 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 33 G C 1.758 176.640 174.900 -0.031 0.000 1.200 33 G CA 2.010 47.093 45.100 -0.028 0.000 0.782 33 G HN 0.471 nan 8.290 nan 0.000 0.554 34 A N 0.105 122.899 122.820 -0.044 0.000 1.865 34 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 34 A C 2.665 180.223 177.584 -0.043 0.000 1.191 34 A CA 2.502 54.508 52.037 -0.051 0.000 0.623 34 A CB -0.903 18.052 19.000 -0.075 0.000 0.826 34 A HN 0.415 nan 8.150 nan 0.000 0.444 35 V N 0.733 120.621 119.914 -0.043 0.000 2.252 35 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 35 V C 2.338 178.420 176.094 -0.020 0.000 1.056 35 V CA 2.714 64.995 62.300 -0.031 0.000 1.022 35 V CB -1.234 30.575 31.823 -0.024 0.000 0.641 35 V HN 0.782 nan 8.190 nan 0.000 0.445 36 D N 0.423 120.813 120.400 -0.017 0.000 2.106 36 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 36 D C 2.085 178.378 176.300 -0.012 0.000 0.997 36 D CA 1.837 55.830 54.000 -0.012 0.000 0.834 36 D CB -0.277 40.517 40.800 -0.011 0.000 0.956 36 D HN 0.393 nan 8.370 nan 0.000 0.448 37 A N 0.413 123.224 122.820 -0.015 0.000 1.859 37 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 37 A C 2.457 180.034 177.584 -0.012 0.000 1.209 37 A CA 1.945 53.974 52.037 -0.014 0.000 0.639 37 A CB -1.296 17.694 19.000 -0.018 0.000 0.835 37 A HN 0.423 nan 8.150 nan 0.000 0.450 38 L N -0.638 120.576 121.223 -0.015 0.000 1.963 38 L HA -0.290 4.050 4.340 -0.000 0.000 0.220 38 L C 3.147 180.013 176.870 -0.006 0.000 1.076 38 L CA 2.558 57.391 54.840 -0.012 0.000 0.772 38 L CB -1.244 40.805 42.059 -0.017 0.000 0.892 38 L HN 0.767 nan 8.230 nan 0.000 0.435 39 T N -1.874 112.677 114.554 -0.005 0.000 2.564 39 T HA -0.297 4.053 4.350 -0.000 0.000 0.259 39 T C 1.939 176.638 174.700 -0.001 0.000 1.087 39 T CA 1.367 63.466 62.100 -0.001 0.000 1.184 39 T CB -0.561 68.307 68.868 -0.000 0.000 0.864 39 T HN 0.265 nan 8.240 nan 0.000 0.403 40 R N 0.388 120.886 120.500 -0.002 0.000 2.103 40 R HA -0.076 4.264 4.340 -0.000 0.000 0.242 40 R C 2.296 178.595 176.300 -0.002 0.000 1.142 40 R CA 1.754 57.853 56.100 -0.002 0.000 0.960 40 R CB -0.280 30.019 30.300 -0.003 0.000 0.858 40 R HN 0.473 nan 8.270 nan 0.000 0.439 41 I N -0.708 119.860 120.570 -0.003 0.000 2.685 41 I HA 0.059 4.229 4.170 -0.000 0.000 0.251 41 I C 2.240 178.356 176.117 -0.001 0.000 1.102 41 I CA 1.301 62.600 61.300 -0.002 0.000 1.442 41 I CB -1.183 36.815 38.000 -0.003 0.000 1.194 41 I HN 0.357 nan 8.210 nan 0.000 0.448 42 G N -0.388 108.411 108.800 -0.002 0.000 2.920 42 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.208 42 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.208 42 G C 0.831 175.732 174.900 0.002 0.000 1.159 42 G CA 0.131 45.231 45.100 -0.000 0.000 0.784 42 G HN 0.366 nan 8.290 nan 0.000 0.535 43 Q N -1.582 118.218 119.800 0.001 0.000 2.460 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.248 43 Q C 0.435 176.438 176.000 0.004 0.000 0.847 43 Q CA 0.420 56.225 55.803 0.003 0.000 1.214 43 Q CB -2.177 26.562 28.738 0.003 0.000 1.523 43 Q HN 0.277 nan 8.270 nan 0.000 0.602 44 V N 1.393 121.310 119.914 0.005 0.000 2.529 44 V HA 0.068 4.188 4.120 -0.000 0.000 0.292 44 V C 0.901 177.001 176.094 0.009 0.000 1.028 44 V CA -0.082 62.223 62.300 0.008 0.000 1.074 44 V CB 1.131 32.959 31.823 0.009 0.000 0.958 44 V HN 0.035 nan 8.190 nan 0.000 0.481 45 K N 4.731 125.138 120.400 0.012 0.000 2.379 45 K HA 0.052 4.372 4.320 -0.000 0.000 0.284 45 K C 1.015 177.624 176.600 0.016 0.000 1.044 45 K CA -0.081 56.213 56.287 0.012 0.000 0.974 45 K CB 0.636 33.143 32.500 0.011 0.000 0.962 45 K HN 0.845 nan 8.250 nan 0.000 0.474 46 D N 1.916 122.325 120.400 0.015 0.000 2.358 46 D HA -0.116 4.524 4.640 -0.000 0.000 0.241 46 D C 0.011 176.325 176.300 0.023 0.000 1.094 46 D CA 0.224 54.234 54.000 0.017 0.000 0.907 46 D CB -0.005 40.803 40.800 0.013 0.000 0.893 46 D HN 0.563 nan 8.370 nan 0.000 0.528 47 D N -1.193 119.222 120.400 0.025 0.000 2.398 47 D HA 0.003 4.643 4.640 -0.000 0.000 0.210 47 D C 1.032 177.357 176.300 0.042 0.000 1.094 47 D CA -0.355 53.663 54.000 0.031 0.000 0.839 47 D CB -0.012 40.803 40.800 0.024 0.000 0.963 47 D HN -0.129 nan 8.370 nan 0.000 0.506 48 N N 0.306 119.032 118.700 0.044 0.000 2.299 48 N HA 0.167 4.907 4.740 -0.000 0.000 0.187 48 N C -0.082 175.484 175.510 0.094 0.000 1.099 48 N CA 0.080 53.169 53.050 0.064 0.000 0.867 48 N CB 1.096 39.611 38.487 0.046 0.000 0.974 48 N HN 0.332 nan 8.380 nan 0.000 0.477 49 I N 1.435 122.041 120.570 0.060 0.000 2.325 49 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 49 I C 0.373 176.513 176.117 0.039 0.000 1.019 49 I CA -0.246 61.076 61.300 0.037 0.000 1.302 49 I CB 1.253 39.258 38.000 0.007 0.000 1.401 49 I HN -0.104 nan 8.210 nan 0.000 0.485 50 T N 4.229 118.792 114.554 0.015 0.000 2.863 50 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 50 T C -0.813 173.826 174.700 -0.102 0.000 1.009 50 T CA -0.644 61.456 62.100 0.000 0.000 0.989 50 T CB 1.834 70.758 68.868 0.093 0.000 1.004 50 T HN 0.184 nan 8.240 nan 0.000 0.455 51 V N 3.959 123.828 119.914 -0.076 0.000 2.444 51 V HA 0.550 4.670 4.120 -0.000 0.000 0.294 51 V C -0.504 175.505 176.094 -0.141 0.000 1.022 51 V CA -0.711 61.495 62.300 -0.157 0.000 0.850 51 V CB 1.768 33.504 31.823 -0.144 0.000 0.992 51 V HN 0.908 nan 8.190 nan 0.000 0.426 52 V N 4.330 124.113 119.914 -0.218 0.000 2.350 52 V HA 0.372 4.492 4.120 -0.000 0.000 0.285 52 V C -0.808 175.192 176.094 -0.157 0.000 1.014 52 V CA -0.797 61.436 62.300 -0.111 0.000 0.831 52 V CB 1.285 33.058 31.823 -0.084 0.000 1.000 52 V HN 0.895 nan 8.190 nan 0.000 0.433 53 W N 5.148 126.441 121.300 -0.012 0.000 2.485 53 W HA 0.518 5.178 4.660 0.000 0.000 0.315 53 W C 0.309 176.833 176.519 0.009 0.000 1.304 53 W CA -0.425 56.920 57.345 0.001 0.000 1.345 53 W CB 0.996 30.460 29.460 0.008 0.000 1.368 53 W HN 0.531 nan 8.180 nan 0.000 0.497 54 V N 3.286 123.311 119.914 0.185 0.000 2.713 54 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 54 V C -1.456 174.755 176.094 0.195 0.000 1.052 54 V CA -2.335 60.056 62.300 0.152 0.000 0.967 54 V CB 1.587 33.459 31.823 0.081 0.000 1.019 54 V HN 0.298 nan 8.190 nan 0.000 0.459 55 P HA 0.044 nan 4.420 nan 0.000 0.210 55 P C 0.762 178.200 177.300 0.229 0.000 1.191 55 P CA 1.628 64.831 63.100 0.171 0.000 0.917 55 P CB -0.042 31.731 31.700 0.121 0.000 0.778 56 G N -1.843 107.095 108.800 0.231 0.000 2.488 56 G HA2 0.435 4.395 3.960 -0.000 0.000 0.318 56 G HA3 0.435 4.395 3.960 -0.000 0.000 0.318 56 G C 0.997 176.026 174.900 0.215 0.000 1.188 56 G CA 0.145 45.423 45.100 0.297 0.000 0.944 56 G HN 0.221 nan 8.290 nan 0.000 0.495 57 A N -0.594 122.338 122.820 0.187 0.000 2.014 57 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 57 A C 1.893 179.550 177.584 0.122 0.000 1.163 57 A CA 1.269 53.365 52.037 0.097 0.000 0.652 57 A CB -0.599 18.422 19.000 0.035 0.000 0.808 57 A HN 0.739 nan 8.150 nan 0.000 0.449 58 Y N 1.554 121.881 120.300 0.045 0.000 2.315 58 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 58 Y C 1.929 177.851 175.900 0.036 0.000 1.154 58 Y CA 1.842 59.962 58.100 0.033 0.000 1.229 58 Y CB 0.126 38.617 38.460 0.052 0.000 0.980 58 Y HN 0.438 nan 8.280 nan 0.000 0.540 59 E N -0.154 120.072 120.200 0.043 0.000 2.299 59 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 59 E C 2.356 178.917 176.600 -0.065 0.000 0.998 59 E CA 0.457 56.835 56.400 -0.035 0.000 0.851 59 E CB -0.570 29.164 29.700 0.057 0.000 0.795 59 E HN 0.506 nan 8.360 nan 0.000 0.492 60 L N 1.056 122.251 121.223 -0.045 0.000 2.054 60 L HA -0.228 4.112 4.340 -0.000 0.000 0.220 60 L C -0.441 176.387 176.870 -0.070 0.000 1.081 60 L CA 2.030 56.836 54.840 -0.057 0.000 0.780 60 L CB -1.962 40.063 42.059 -0.057 0.000 0.893 60 L HN 0.146 nan 8.230 nan 0.000 0.438 61 P HA -0.222 nan 4.420 nan 0.000 0.210 61 P C 2.008 179.264 177.300 -0.073 0.000 1.189 61 P CA 1.288 64.339 63.100 -0.081 0.000 0.920 61 P CB -0.036 31.592 31.700 -0.120 0.000 0.782 62 L N -1.014 120.154 121.223 -0.091 0.000 2.034 62 L HA -0.324 4.016 4.340 -0.000 0.000 0.217 62 L C 2.230 179.078 176.870 -0.037 0.000 1.077 62 L CA 2.393 57.197 54.840 -0.060 0.000 0.769 62 L CB -1.104 40.919 42.059 -0.060 0.000 0.890 62 L HN -0.024 nan 8.230 nan 0.000 0.435 63 A N -0.514 122.283 122.820 -0.038 0.000 1.865 63 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 63 A C 2.322 179.881 177.584 -0.041 0.000 1.191 63 A CA 2.787 54.805 52.037 -0.031 0.000 0.623 63 A CB -1.181 17.799 19.000 -0.034 0.000 0.826 63 A HN 0.618 nan 8.150 nan 0.000 0.444 64 T N -1.862 112.660 114.554 -0.054 0.000 2.915 64 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 64 T C 1.723 176.407 174.700 -0.027 0.000 1.071 64 T CA 1.681 63.747 62.100 -0.057 0.000 1.132 64 T CB -0.344 68.487 68.868 -0.061 0.000 0.878 64 T HN 0.642 nan 8.240 nan 0.000 0.479 65 E N 1.301 121.488 120.200 -0.022 0.000 2.038 65 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 65 E C 2.523 179.128 176.600 0.009 0.000 1.000 65 E CA 1.210 57.605 56.400 -0.008 0.000 0.803 65 E CB -0.647 29.044 29.700 -0.015 0.000 0.750 65 E HN 0.639 nan 8.360 nan 0.000 0.448 66 A N 1.463 124.288 122.820 0.009 0.000 1.884 66 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 66 A C 2.302 179.922 177.584 0.061 0.000 1.197 66 A CA 1.911 53.965 52.037 0.029 0.000 0.637 66 A CB -1.023 17.992 19.000 0.026 0.000 0.827 66 A HN 0.383 nan 8.150 nan 0.000 0.450 67 L N -1.212 120.048 121.223 0.061 0.000 2.079 67 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 67 L C 3.070 180.057 176.870 0.195 0.000 1.081 67 L CA 1.245 56.169 54.840 0.141 0.000 0.752 67 L CB -0.678 41.353 42.059 -0.047 0.000 0.896 67 L HN 0.496 nan 8.230 nan 0.000 0.433 68 A N -0.314 122.563 122.820 0.095 0.000 1.898 68 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 68 A C 2.305 179.929 177.584 0.066 0.000 1.183 68 A CA 0.971 53.059 52.037 0.085 0.000 0.622 68 A CB -0.192 18.832 19.000 0.041 0.000 0.824 68 A HN 0.182 nan 8.150 nan 0.000 0.444 69 K N 0.399 120.828 120.400 0.048 0.000 2.147 69 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 69 K C 2.262 178.881 176.600 0.032 0.000 1.049 69 K CA 1.320 57.626 56.287 0.032 0.000 0.936 69 K CB -0.616 31.898 32.500 0.023 0.000 0.722 69 K HN 0.521 nan 8.250 nan 0.000 0.446 70 S N 0.133 115.864 115.700 0.052 0.000 2.402 70 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 70 S C 1.656 176.252 174.600 -0.008 0.000 1.030 70 S CA 2.087 60.307 58.200 0.032 0.000 1.003 70 S CB -0.401 62.844 63.200 0.075 0.000 0.813 70 S HN 0.548 nan 8.310 nan 0.000 0.477 71 G N -0.039 108.766 108.800 0.009 0.000 2.220 71 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.269 71 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.269 71 G C 1.016 175.862 174.900 -0.090 0.000 0.977 71 G CA 1.224 46.312 45.100 -0.019 0.000 0.634 71 G HN 1.152 nan 8.290 nan 0.000 0.539 72 K N -1.112 119.163 120.400 -0.208 0.000 2.283 72 K HA 0.369 4.689 4.320 -0.000 0.000 0.202 72 K C 0.791 177.036 176.600 -0.593 0.000 1.048 72 K CA 1.529 57.532 56.287 -0.474 0.000 0.948 72 K CB -0.290 31.782 32.500 -0.714 0.000 0.742 72 K HN 0.734 nan 8.250 nan 0.000 0.458 73 Y N -0.372 119.923 120.300 -0.008 0.000 2.468 73 Y HA 0.322 4.872 4.550 -0.000 0.000 0.342 73 Y C 0.657 176.551 175.900 -0.009 0.000 1.021 73 Y CA -1.538 56.556 58.100 -0.010 0.000 1.079 73 Y CB 2.179 40.631 38.460 -0.013 0.000 1.226 73 Y HN 0.035 nan 8.280 nan 0.000 0.460 74 D N 1.243 121.731 120.400 0.146 0.000 2.323 74 D HA 0.287 4.927 4.640 -0.000 0.000 0.209 74 D C 0.088 176.427 176.300 0.065 0.000 0.973 74 D CA 0.800 54.846 54.000 0.076 0.000 0.874 74 D CB 0.521 41.351 40.800 0.050 0.000 0.930 74 D HN 0.543 nan 8.370 nan 0.000 0.521 75 A N -0.180 122.687 122.820 0.078 0.000 2.581 75 A HA 0.451 4.771 4.320 -0.000 0.000 0.294 75 A C -1.583 175.999 177.584 -0.002 0.000 1.035 75 A CA -0.628 51.429 52.037 0.033 0.000 0.684 75 A CB 1.136 20.146 19.000 0.017 0.000 1.282 75 A HN -0.111 nan 8.150 nan 0.000 0.417 76 V N 1.073 120.967 119.914 -0.032 0.000 2.540 76 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 76 V C -0.305 175.743 176.094 -0.077 0.000 1.035 76 V CA -0.670 61.576 62.300 -0.089 0.000 0.873 76 V CB 1.661 33.424 31.823 -0.101 0.000 0.992 76 V HN 0.791 nan 8.190 nan 0.000 0.428 77 V N 3.924 123.775 119.914 -0.105 0.000 2.383 77 V HA 0.676 4.796 4.120 -0.000 0.000 0.275 77 V C 0.546 176.560 176.094 -0.132 0.000 1.036 77 V CA -0.380 61.860 62.300 -0.100 0.000 0.889 77 V CB 1.468 33.231 31.823 -0.100 0.000 0.985 77 V HN 0.988 nan 8.190 nan 0.000 0.459 78 A N 6.537 129.283 122.820 -0.124 0.000 2.253 78 A HA 0.778 5.098 4.320 -0.000 0.000 0.316 78 A C -0.920 176.541 177.584 -0.205 0.000 1.327 78 A CA -0.377 51.567 52.037 -0.155 0.000 0.917 78 A CB 0.249 19.177 19.000 -0.120 0.000 1.162 78 A HN 0.608 nan 8.150 nan 0.000 0.535 79 L N 2.296 123.395 121.223 -0.206 0.000 2.322 79 L HA 0.876 5.216 4.340 -0.000 0.000 0.281 79 L C 0.605 177.366 176.870 -0.182 0.000 1.014 79 L CA 0.201 54.918 54.840 -0.205 0.000 0.815 79 L CB 1.527 43.464 42.059 -0.203 0.000 1.247 79 L HN 0.947 nan 8.230 nan 0.000 0.421 80 G N 0.973 109.670 108.800 -0.173 0.000 2.466 80 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 80 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 80 G C -1.599 173.235 174.900 -0.110 0.000 1.460 80 G CA -0.447 44.584 45.100 -0.116 0.000 0.791 80 G HN 0.373 nan 8.290 nan 0.000 0.505 81 T N -0.111 114.402 114.554 -0.068 0.000 2.861 81 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 81 T C -0.858 173.798 174.700 -0.073 0.000 1.003 81 T CA -0.335 61.732 62.100 -0.056 0.000 0.977 81 T CB 1.772 70.628 68.868 -0.021 0.000 0.996 81 T HN 0.681 nan 8.240 nan 0.000 0.448 82 V N 5.191 125.090 119.914 -0.025 0.000 2.398 82 V HA 0.468 4.588 4.120 -0.000 0.000 0.282 82 V C -0.319 175.884 176.094 0.181 0.000 1.014 82 V CA -0.741 61.568 62.300 0.015 0.000 0.838 82 V CB 1.021 32.819 31.823 -0.041 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.912 124.548 120.570 0.110 0.000 2.385 83 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 83 I C 0.718 176.900 176.117 0.108 0.000 0.988 83 I CA -0.581 60.776 61.300 0.095 0.000 1.265 83 I CB 1.313 39.313 38.000 0.001 0.000 1.388 83 I HN 0.568 nan 8.210 nan 0.000 0.480 84 R N 4.057 124.455 120.500 -0.170 0.000 2.489 84 R HA 0.321 4.661 4.340 -0.000 0.000 0.287 84 R C 0.189 176.404 176.300 -0.142 0.000 1.053 84 R CA 0.167 56.007 56.100 -0.433 0.000 1.036 84 R CB 0.630 30.358 30.300 -0.952 0.000 0.966 84 R HN 0.880 nan 8.270 nan 0.000 0.432 85 G N 1.366 110.151 108.800 -0.024 0.000 2.857 85 G HA2 0.318 4.278 3.960 -0.000 0.000 0.217 85 G HA3 0.318 4.278 3.960 -0.000 0.000 0.217 85 G C 0.569 175.466 174.900 -0.005 0.000 1.357 85 G CA -0.310 44.795 45.100 0.009 0.000 1.033 85 G HN 0.681 nan 8.290 nan 0.000 0.571 86 G N -1.173 107.636 108.800 0.016 0.000 2.484 86 G HA2 0.262 4.222 3.960 -0.000 0.000 0.218 86 G HA3 0.262 4.222 3.960 -0.000 0.000 0.218 86 G C 0.961 175.879 174.900 0.030 0.000 1.130 86 G CA 1.698 46.804 45.100 0.011 0.000 0.784 86 G HN 0.960 nan 8.290 nan 0.000 0.543 87 T N -3.863 110.730 114.554 0.065 0.000 2.938 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 87 T C 1.020 175.799 174.700 0.131 0.000 1.028 87 T CA 0.075 62.233 62.100 0.096 0.000 1.005 87 T CB 1.950 70.887 68.868 0.115 0.000 1.157 87 T HN 0.193 nan 8.240 nan 0.000 0.550 88 A N -0.501 122.402 122.820 0.139 0.000 2.276 88 A HA 0.100 4.420 4.320 -0.000 0.000 0.212 88 A C 1.806 179.464 177.584 0.123 0.000 1.230 88 A CA 0.250 52.346 52.037 0.098 0.000 0.844 88 A CB -1.445 17.580 19.000 0.041 0.000 0.860 88 A HN 1.046 nan 8.150 nan 0.000 0.486 89 H N -0.669 118.490 119.070 0.149 0.000 2.352 89 H HA -0.240 4.316 4.556 0.000 0.000 0.299 89 H C 1.755 177.150 175.328 0.112 0.000 1.097 89 H CA 2.219 58.371 56.048 0.173 0.000 1.311 89 H CB -0.263 29.579 29.762 0.133 0.000 1.377 89 H HN 0.612 nan 8.280 nan 0.000 0.504 90 F N 1.921 121.874 119.950 0.005 0.000 2.085 90 F HA -0.284 4.242 4.527 -0.000 0.000 0.299 90 F C 2.453 178.159 175.800 -0.157 0.000 1.096 90 F CA 2.266 60.225 58.000 -0.069 0.000 1.227 90 F CB -0.356 38.624 39.000 -0.033 0.000 0.983 90 F HN 0.168 nan 8.300 nan 0.000 0.482 91 E N -0.541 119.509 120.200 -0.249 0.000 2.058 91 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 91 E C 1.968 178.258 176.600 -0.516 0.000 0.997 91 E CA 2.121 58.233 56.400 -0.479 0.000 0.801 91 E CB -0.507 28.833 29.700 -0.599 0.000 0.746 91 E HN 0.636 nan 8.360 nan 0.000 0.450 92 Y N -1.122 119.064 120.300 -0.190 0.000 2.365 92 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 92 Y C 2.128 177.921 175.900 -0.179 0.000 1.119 92 Y CA 0.429 58.431 58.100 -0.163 0.000 1.203 92 Y CB -0.516 37.852 38.460 -0.153 0.000 1.026 92 Y HN -0.073 nan 8.280 nan 0.000 0.549 93 V N 0.057 119.854 119.914 -0.195 0.000 2.229 93 V HA -0.302 3.818 4.120 -0.000 0.000 0.243 93 V C 2.570 178.627 176.094 -0.061 0.000 1.042 93 V CA 1.969 64.196 62.300 -0.121 0.000 1.000 93 V CB -1.416 30.260 31.823 -0.245 0.000 0.637 93 V HN 0.397 nan 8.190 nan 0.000 0.446 94 A N 0.328 122.990 122.820 -0.263 0.000 1.978 94 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 94 A C 2.306 179.829 177.584 -0.101 0.000 1.170 94 A CA 2.062 53.964 52.037 -0.226 0.000 0.636 94 A CB -1.166 17.520 19.000 -0.523 0.000 0.810 94 A HN 0.570 nan 8.150 nan 0.000 0.448 95 G N -0.541 108.186 108.800 -0.120 0.000 2.464 95 G HA2 0.089 4.049 3.960 -0.000 0.000 0.214 95 G HA3 0.089 4.049 3.960 -0.000 0.000 0.214 95 G C 1.537 176.454 174.900 0.028 0.000 1.218 95 G CA 0.972 46.046 45.100 -0.044 0.000 0.794 95 G HN 0.744 nan 8.290 nan 0.000 0.542 96 G N 0.578 109.440 108.800 0.103 0.000 2.527 96 G HA2 0.139 4.099 3.960 -0.000 0.000 0.219 96 G HA3 0.139 4.099 3.960 -0.000 0.000 0.219 96 G C 1.656 176.586 174.900 0.049 0.000 1.117 96 G CA 1.526 46.705 45.100 0.131 0.000 0.759 96 G HN 0.692 nan 8.290 nan 0.000 0.556 97 A N 0.239 123.102 122.820 0.071 0.000 1.901 97 A HA 0.238 4.558 4.320 -0.000 0.000 0.210 97 A C 2.535 180.206 177.584 0.145 0.000 1.208 97 A CA 1.582 53.662 52.037 0.072 0.000 0.644 97 A CB -0.679 18.375 19.000 0.090 0.000 0.863 97 A HN 0.374 nan 8.150 nan 0.000 0.454 98 S N 0.630 116.424 115.700 0.157 0.000 2.359 98 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 98 S C 1.755 176.318 174.600 -0.062 0.000 1.035 98 S CA 2.111 60.321 58.200 0.018 0.000 1.018 98 S CB -0.650 62.411 63.200 -0.232 0.000 0.876 98 S HN 0.703 nan 8.310 nan 0.000 0.448 99 N N 0.366 119.040 118.700 -0.044 0.000 2.216 99 N HA 0.084 4.824 4.740 -0.000 0.000 0.183 99 N C 2.045 177.539 175.510 -0.026 0.000 1.017 99 N CA 0.746 53.770 53.050 -0.044 0.000 0.861 99 N CB -0.593 37.877 38.487 -0.029 0.000 0.986 99 N HN 0.494 nan 8.380 nan 0.000 0.428 100 G N 1.754 110.542 108.800 -0.020 0.000 2.514 100 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 100 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 100 G C 1.432 176.320 174.900 -0.019 0.000 1.198 100 G CA 0.676 45.754 45.100 -0.036 0.000 0.780 100 G HN 0.124 nan 8.290 nan 0.000 0.565 101 L N 0.717 121.947 121.223 0.012 0.000 2.012 101 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 101 L C 3.480 180.361 176.870 0.019 0.000 1.073 101 L CA 1.187 56.048 54.840 0.035 0.000 0.748 101 L CB -0.522 41.610 42.059 0.121 0.000 0.891 101 L HN 0.329 nan 8.230 nan 0.000 0.431 102 A N -0.959 121.860 122.820 -0.001 0.000 1.908 102 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 102 A C 2.537 180.109 177.584 -0.021 0.000 1.181 102 A CA 2.220 54.241 52.037 -0.027 0.000 0.627 102 A CB -0.752 18.205 19.000 -0.072 0.000 0.818 102 A HN 0.401 nan 8.150 nan 0.000 0.445 103 S N -0.722 114.965 115.700 -0.021 0.000 2.343 103 S HA -0.142 4.328 4.470 -0.000 0.000 0.219 103 S C 1.941 176.534 174.600 -0.012 0.000 1.033 103 S CA 1.639 59.828 58.200 -0.018 0.000 1.014 103 S CB -0.620 62.568 63.200 -0.019 0.000 0.915 103 S HN 0.327 nan 8.310 nan 0.000 0.435 104 V N 2.446 122.353 119.914 -0.011 0.000 2.250 104 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 104 V C 2.849 178.942 176.094 -0.002 0.000 1.060 104 V CA 2.178 64.473 62.300 -0.008 0.000 1.030 104 V CB -1.465 30.352 31.823 -0.010 0.000 0.643 104 V HN 0.647 nan 8.190 nan 0.000 0.445 105 A N -0.867 121.952 122.820 -0.000 0.000 1.908 105 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 105 A C 2.268 179.851 177.584 -0.001 0.000 1.181 105 A CA 2.310 54.349 52.037 0.002 0.000 0.627 105 A CB -0.613 18.390 19.000 0.004 0.000 0.818 105 A HN 0.669 nan 8.150 nan 0.000 0.445 106 Q N -0.636 119.160 119.800 -0.005 0.000 2.124 106 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 106 Q C 1.079 177.076 176.000 -0.004 0.000 0.977 106 Q CA 1.897 57.696 55.803 -0.007 0.000 0.850 106 Q CB -0.127 28.604 28.738 -0.012 0.000 0.901 106 Q HN 0.624 nan 8.270 nan 0.000 0.429 107 D N -0.129 120.269 120.400 -0.004 0.000 2.149 107 D HA -0.098 4.542 4.640 -0.000 0.000 0.206 107 D C 2.023 178.323 176.300 0.001 0.000 0.967 107 D CA 1.560 55.558 54.000 -0.002 0.000 0.848 107 D CB -0.298 40.500 40.800 -0.003 0.000 0.998 107 D HN 0.347 nan 8.370 nan 0.000 0.474 108 S N -0.487 115.215 115.700 0.004 0.000 2.522 108 S HA 0.153 4.623 4.470 -0.000 0.000 0.227 108 S C 1.910 176.516 174.600 0.009 0.000 0.986 108 S CA 1.011 59.215 58.200 0.008 0.000 0.929 108 S CB -0.093 63.115 63.200 0.014 0.000 0.769 108 S HN 0.333 nan 8.310 nan 0.000 0.529 109 G N 0.479 109.282 108.800 0.006 0.000 2.196 109 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.268 109 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.268 109 G C 0.144 175.050 174.900 0.010 0.000 0.975 109 G CA 0.423 45.527 45.100 0.006 0.000 0.648 109 G HN 0.805 nan 8.290 nan 0.000 0.538 110 V N 1.977 121.899 119.914 0.014 0.000 2.530 110 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 110 V C -1.481 174.622 176.094 0.015 0.000 1.048 110 V CA -1.428 60.884 62.300 0.021 0.000 0.997 110 V CB 1.329 33.171 31.823 0.032 0.000 0.987 110 V HN 0.103 nan 8.190 nan 0.000 0.477 111 P HA 0.208 nan 4.420 nan 0.000 0.271 111 P C -0.839 176.467 177.300 0.010 0.000 1.220 111 P CA 0.053 63.160 63.100 0.012 0.000 0.768 111 P CB 0.612 32.319 31.700 0.011 0.000 0.848 112 V N 2.979 122.901 119.914 0.014 0.000 2.487 112 V HA 0.616 4.736 4.120 -0.000 0.000 0.298 112 V C 0.172 176.288 176.094 0.037 0.000 1.028 112 V CA -0.920 61.389 62.300 0.016 0.000 0.860 112 V CB 1.631 33.466 31.823 0.020 0.000 0.991 112 V HN 0.596 nan 8.190 nan 0.000 0.427 113 A N 4.343 127.178 122.820 0.024 0.000 2.260 113 A HA 0.669 4.989 4.320 -0.000 0.000 0.308 113 A C -0.685 176.940 177.584 0.069 0.000 1.254 113 A CA -0.300 51.762 52.037 0.041 0.000 0.874 113 A CB 0.128 19.128 19.000 0.000 0.000 1.153 113 A HN 0.788 nan 8.150 nan 0.000 0.527 114 F N 3.771 123.699 119.950 -0.037 0.000 2.567 114 F HA 0.465 4.992 4.527 -0.000 0.000 0.352 114 F C 1.065 176.845 175.800 -0.034 0.000 1.229 114 F CA -0.346 57.632 58.000 -0.037 0.000 1.228 114 F CB 0.301 39.281 39.000 -0.032 0.000 1.568 114 F HN 0.512 nan 8.300 nan 0.000 0.634 115 G N 4.954 113.563 108.800 -0.319 0.000 4.198 115 G HA2 0.444 4.404 3.960 -0.000 0.000 0.282 115 G HA3 0.444 4.404 3.960 -0.000 0.000 0.282 115 G C -1.121 173.520 174.900 -0.431 0.000 1.262 115 G CA -0.286 44.643 45.100 -0.285 0.000 1.473 115 G HN 0.336 nan 8.290 nan 0.000 0.624 116 V N 1.706 121.147 119.914 -0.789 0.000 2.378 116 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 116 V C 0.372 176.262 176.094 -0.341 0.000 1.016 116 V CA -0.978 60.940 62.300 -0.636 0.000 0.840 116 V CB 1.536 32.829 31.823 -0.884 0.000 0.994 116 V HN 0.291 nan 8.190 nan 0.000 0.431 117 L N 4.711 125.840 121.223 -0.157 0.000 2.416 117 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 117 L C 0.497 177.381 176.870 0.024 0.000 1.161 117 L CA 0.257 55.075 54.840 -0.037 0.000 0.845 117 L CB 1.060 43.110 42.059 -0.016 0.000 1.119 117 L HN 0.838 nan 8.230 nan 0.000 0.464 118 T N -1.422 113.195 114.554 0.105 0.000 3.226 118 T HA 0.339 4.689 4.350 -0.000 0.000 0.378 118 T C -0.030 174.819 174.700 0.249 0.000 1.380 118 T CA -0.839 61.391 62.100 0.218 0.000 1.396 118 T CB 0.608 69.605 68.868 0.216 0.000 1.044 118 T HN 0.664 nan 8.240 nan 0.000 0.586 119 T N -0.822 113.842 114.554 0.184 0.000 2.937 119 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 119 T C 0.581 175.247 174.700 -0.057 0.000 1.012 119 T CA -0.828 61.309 62.100 0.062 0.000 0.997 119 T CB 1.832 70.719 68.868 0.032 0.000 1.136 119 T HN 0.138 nan 8.240 nan 0.000 0.551 120 E N 0.264 120.404 120.200 -0.099 0.000 2.307 120 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 120 E C 0.830 177.358 176.600 -0.119 0.000 0.975 120 E CA 0.364 56.659 56.400 -0.176 0.000 0.878 120 E CB 0.358 29.975 29.700 -0.139 0.000 0.845 120 E HN 0.771 nan 8.360 nan 0.000 0.488 121 S N -0.686 114.975 115.700 -0.066 0.000 2.618 121 S HA 0.386 4.856 4.470 -0.000 0.000 0.277 121 S C 0.756 175.341 174.600 -0.024 0.000 1.138 121 S CA -0.704 57.469 58.200 -0.046 0.000 0.844 121 S CB 1.032 64.209 63.200 -0.038 0.000 1.127 121 S HN -0.147 nan 8.310 nan 0.000 0.474 122 I N 1.153 121.708 120.570 -0.024 0.000 2.286 122 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 122 I C 2.647 178.765 176.117 0.002 0.000 1.115 122 I CA 1.710 63.002 61.300 -0.014 0.000 1.392 122 I CB -0.866 37.111 38.000 -0.037 0.000 1.065 122 I HN 0.952 nan 8.210 nan 0.000 0.418 123 E N 1.255 121.452 120.200 -0.005 0.000 2.065 123 E HA -0.301 4.049 4.350 -0.000 0.000 0.201 123 E C 2.153 178.760 176.600 0.013 0.000 1.016 123 E CA 1.962 58.364 56.400 0.004 0.000 0.818 123 E CB -0.310 29.388 29.700 -0.004 0.000 0.749 123 E HN 0.576 nan 8.360 nan 0.000 0.453 124 Q N -0.423 119.380 119.800 0.006 0.000 2.119 124 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 124 Q C 2.278 178.291 176.000 0.022 0.000 0.972 124 Q CA 1.349 57.158 55.803 0.011 0.000 0.847 124 Q CB -0.251 28.489 28.738 0.004 0.000 0.903 124 Q HN 0.450 nan 8.270 nan 0.000 0.433 125 A N 1.328 124.163 122.820 0.026 0.000 1.883 125 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 125 A C 2.021 179.635 177.584 0.048 0.000 1.186 125 A CA 1.267 53.326 52.037 0.037 0.000 0.624 125 A CB -0.625 18.400 19.000 0.042 0.000 0.822 125 A HN 0.295 nan 8.150 nan 0.000 0.444 126 I N -0.026 120.581 120.570 0.061 0.000 2.361 126 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 126 I C 2.171 178.317 176.117 0.048 0.000 1.133 126 I CA 1.574 62.919 61.300 0.076 0.000 1.413 126 I CB -1.615 36.439 38.000 0.089 0.000 1.073 126 I HN 0.478 nan 8.210 nan 0.000 0.424 127 E N 0.857 121.078 120.200 0.035 0.000 2.153 127 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 127 E C 1.979 178.591 176.600 0.021 0.000 0.988 127 E CA 0.909 57.324 56.400 0.025 0.000 0.811 127 E CB -0.013 29.698 29.700 0.019 0.000 0.746 127 E HN 0.487 nan 8.360 nan 0.000 0.466 128 R N -0.471 120.042 120.500 0.021 0.000 2.362 128 R HA 0.220 4.560 4.340 -0.000 0.000 0.227 128 R C 0.880 177.185 176.300 0.008 0.000 0.905 128 R CA 0.247 56.356 56.100 0.014 0.000 1.067 128 R CB 0.803 31.113 30.300 0.015 0.000 1.078 128 R HN -0.065 nan 8.270 nan 0.000 0.516 129 A N 0.628 123.457 122.820 0.015 0.000 2.684 129 A HA 0.442 4.762 4.320 -0.000 0.000 0.288 129 A C 0.779 178.364 177.584 0.002 0.000 1.337 129 A CA 0.234 52.276 52.037 0.008 0.000 0.946 129 A CB 0.015 19.029 19.000 0.023 0.000 1.093 129 A HN 0.304 nan 8.150 nan 0.000 0.543 130 G N -0.736 108.065 108.800 0.002 0.000 2.245 130 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.130 130 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.130 130 G C 0.243 175.145 174.900 0.005 0.000 1.040 130 G CA 0.569 45.668 45.100 -0.001 0.000 0.713 130 G HN 1.361 nan 8.290 nan 0.000 0.488 131 T N -3.201 111.359 114.554 0.010 0.000 2.442 131 T HA 0.511 4.861 4.350 -0.000 0.000 0.196 131 T C 1.561 176.267 174.700 0.010 0.000 0.744 131 T CA 0.646 62.753 62.100 0.012 0.000 1.320 131 T CB 0.403 69.282 68.868 0.019 0.000 1.899 131 T HN 0.057 nan 8.240 nan 0.000 0.464 132 K N 1.394 121.801 120.400 0.012 0.000 2.077 132 K HA -0.049 4.271 4.320 -0.000 0.000 0.213 132 K C 1.830 178.436 176.600 0.009 0.000 1.051 132 K CA 1.791 58.084 56.287 0.010 0.000 0.929 132 K CB -0.598 31.908 32.500 0.010 0.000 0.715 132 K HN 0.598 nan 8.250 nan 0.000 0.451 133 A N 1.098 123.925 122.820 0.010 0.000 2.640 133 A HA 0.417 4.737 4.320 -0.000 0.000 0.282 133 A C 0.692 178.281 177.584 0.008 0.000 1.357 133 A CA 0.336 52.379 52.037 0.010 0.000 0.946 133 A CB -0.700 18.307 19.000 0.012 0.000 1.065 133 A HN 0.434 nan 8.150 nan 0.000 0.541 134 G N 0.389 109.192 108.800 0.006 0.000 2.601 134 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 134 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 134 G C -0.232 174.668 174.900 0.000 0.000 1.294 134 G CA 0.029 45.130 45.100 0.003 0.000 0.912 134 G HN 0.806 nan 8.290 nan 0.000 0.574 135 N N 0.452 119.150 118.700 -0.004 0.000 2.617 135 N HA 0.268 5.008 4.740 -0.000 0.000 0.263 135 N C 1.151 176.652 175.510 -0.016 0.000 1.074 135 N CA -0.490 52.554 53.050 -0.010 0.000 0.841 135 N CB 1.158 39.637 38.487 -0.014 0.000 1.221 135 N HN 0.562 nan 8.380 nan 0.000 0.529 136 K N 1.169 121.558 120.400 -0.017 0.000 2.286 136 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 136 K C 1.487 178.062 176.600 -0.042 0.000 1.045 136 K CA 1.211 57.483 56.287 -0.025 0.000 0.935 136 K CB 0.060 32.543 32.500 -0.029 0.000 0.737 136 K HN 0.615 nan 8.250 nan 0.000 0.460 137 G N 1.171 109.943 108.800 -0.048 0.000 2.484 137 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 137 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 137 G C 1.608 176.479 174.900 -0.049 0.000 1.219 137 G CA 1.124 46.187 45.100 -0.061 0.000 0.791 137 G HN 0.367 nan 8.290 nan 0.000 0.550 138 A N 0.472 123.271 122.820 -0.036 0.000 1.978 138 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 138 A C 2.179 179.750 177.584 -0.022 0.000 1.170 138 A CA 2.166 54.186 52.037 -0.027 0.000 0.636 138 A CB -0.453 18.535 19.000 -0.020 0.000 0.810 138 A HN 0.567 nan 8.150 nan 0.000 0.448 139 E N -0.174 120.015 120.200 -0.019 0.000 2.072 139 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 139 E C 2.105 178.699 176.600 -0.010 0.000 0.985 139 E CA 0.927 57.322 56.400 -0.010 0.000 0.801 139 E CB -0.254 29.444 29.700 -0.003 0.000 0.750 139 E HN 0.525 nan 8.360 nan 0.000 0.452 140 A N 1.247 124.055 122.820 -0.021 0.000 1.930 140 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 140 A C 2.391 179.960 177.584 -0.025 0.000 1.175 140 A CA 1.594 53.618 52.037 -0.022 0.000 0.627 140 A CB -0.693 18.277 19.000 -0.050 0.000 0.815 140 A HN 0.414 nan 8.150 nan 0.000 0.443 141 A N -0.569 122.230 122.820 -0.034 0.000 1.908 141 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 141 A C 2.032 179.605 177.584 -0.018 0.000 1.181 141 A CA 1.777 53.795 52.037 -0.032 0.000 0.627 141 A CB -0.524 18.454 19.000 -0.036 0.000 0.818 141 A HN 0.395 nan 8.150 nan 0.000 0.445 142 L N 0.317 121.532 121.223 -0.013 0.000 2.027 142 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 142 L C 3.008 179.877 176.870 -0.002 0.000 1.074 142 L CA 2.566 57.402 54.840 -0.007 0.000 0.745 142 L CB -1.311 40.745 42.059 -0.005 0.000 0.898 142 L HN 0.656 nan 8.230 nan 0.000 0.433 143 T N -3.420 111.134 114.554 0.000 0.000 2.849 143 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 143 T C 1.895 176.598 174.700 0.005 0.000 1.066 143 T CA 1.042 63.145 62.100 0.006 0.000 1.130 143 T CB -0.536 68.340 68.868 0.014 0.000 0.864 143 T HN 0.248 nan 8.240 nan 0.000 0.481 144 A N 2.176 124.995 122.820 -0.000 0.000 1.845 144 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 144 A C 2.452 180.037 177.584 0.001 0.000 1.195 144 A CA 1.510 53.546 52.037 -0.002 0.000 0.616 144 A CB -1.013 17.980 19.000 -0.012 0.000 0.832 144 A HN 0.521 nan 8.150 nan 0.000 0.443 145 L N -0.810 120.412 121.223 -0.001 0.000 1.971 145 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 145 L C 2.726 179.598 176.870 0.003 0.000 1.072 145 L CA 2.177 57.018 54.840 0.002 0.000 0.758 145 L CB -0.782 41.278 42.059 0.000 0.000 0.889 145 L HN 0.620 nan 8.230 nan 0.000 0.433 146 E N -0.215 119.986 120.200 0.003 0.000 2.114 146 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 146 E C 2.356 178.959 176.600 0.004 0.000 1.008 146 E CA 1.534 57.936 56.400 0.003 0.000 0.810 146 E CB 0.040 29.742 29.700 0.003 0.000 0.739 146 E HN 0.286 nan 8.360 nan 0.000 0.456 147 M N 0.359 119.962 119.600 0.005 0.000 2.108 147 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 147 M C 2.349 178.653 176.300 0.006 0.000 1.066 147 M CA 1.294 56.598 55.300 0.006 0.000 1.107 147 M CB -0.855 31.749 32.600 0.007 0.000 1.356 147 M HN 0.265 nan 8.290 nan 0.000 0.406 148 I N 0.564 121.138 120.570 0.008 0.000 2.113 148 I HA -0.391 3.779 4.170 -0.000 0.000 0.242 148 I C 1.997 178.119 176.117 0.007 0.000 1.064 148 I CA 1.426 62.732 61.300 0.009 0.000 1.320 148 I CB -0.653 37.353 38.000 0.011 0.000 1.028 148 I HN 0.336 nan 8.210 nan 0.000 0.406 149 N N 0.431 119.135 118.700 0.005 0.000 2.142 149 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 149 N C 1.881 177.393 175.510 0.003 0.000 1.023 149 N CA 1.087 54.140 53.050 0.004 0.000 0.852 149 N CB -0.724 37.766 38.487 0.003 0.000 0.998 149 N HN 0.146 nan 8.380 nan 0.000 0.424 150 V N 1.689 121.605 119.914 0.003 0.000 2.324 150 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 150 V C 2.342 178.437 176.094 0.002 0.000 1.060 150 V CA 1.384 63.686 62.300 0.002 0.000 1.042 150 V CB -0.597 31.227 31.823 0.002 0.000 0.650 150 V HN 0.242 nan 8.190 nan 0.000 0.450 151 L N -0.404 120.821 121.223 0.003 0.000 1.973 151 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 151 L C 2.603 179.475 176.870 0.003 0.000 1.073 151 L CA 2.105 56.946 54.840 0.003 0.000 0.746 151 L CB -0.716 41.346 42.059 0.005 0.000 0.891 151 L HN 0.261 nan 8.230 nan 0.000 0.433 152 K N 0.618 121.019 120.400 0.003 0.000 2.207 152 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 152 K C 1.357 177.958 176.600 0.002 0.000 1.046 152 K CA 1.564 57.853 56.287 0.003 0.000 0.929 152 K CB -0.134 32.368 32.500 0.003 0.000 0.720 152 K HN 0.336 nan 8.250 nan 0.000 0.463 153 A N 1.139 123.960 122.820 0.001 0.000 2.416 153 A HA 0.259 4.579 4.320 -0.000 0.000 0.252 153 A C 0.066 177.651 177.584 0.000 0.000 1.353 153 A CA -0.065 51.972 52.037 0.001 0.000 0.996 153 A CB -0.797 18.203 19.000 0.001 0.000 0.961 153 A HN 0.384 nan 8.150 nan 0.000 0.523 154 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