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 3k2n_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAALKLXQY IGDAIGTIRD PQELFRTVTD KLRLLFAFDS AVIITIDRER DATA SEQUENCE REASVFFEXL RFELPEQLRH QTRSIAGTWL EGHLDDRTVT VASIARDIPS DATA SEQUENCE FGADGAPLLW TLHELGXRQI VLSPLRSGGR VIGFLSFVSA EEKLWSDGDK DATA SEQUENCE SLLSGVSSSI AIAVSNALAY EELRQRE 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 -2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 -2 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 -1 N N 1.927 120.622 118.700 -0.007 0.000 2.515 -1 N HA 0.135 4.875 4.740 -0.000 0.000 0.185 -1 N C 1.556 177.061 175.510 -0.007 0.000 1.109 -1 N CA 1.168 54.217 53.050 -0.002 0.000 0.903 -1 N CB -0.780 37.707 38.487 -0.001 0.000 0.969 -1 N HN 0.794 nan 8.380 nan 0.000 0.450 0 A N 1.078 123.884 122.820 -0.024 0.000 1.883 0 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 0 A C 2.477 180.040 177.584 -0.034 0.000 1.186 0 A CA 2.197 54.209 52.037 -0.042 0.000 0.624 0 A CB -1.138 17.820 19.000 -0.071 0.000 0.822 0 A HN 0.479 nan 8.150 nan 0.000 0.444 1 A N -0.780 122.026 122.820 -0.023 0.000 1.929 1 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 1 A C 2.170 179.779 177.584 0.043 0.000 1.176 1 A CA 1.251 53.295 52.037 0.010 0.000 0.628 1 A CB -0.514 18.505 19.000 0.032 0.000 0.816 1 A HN 0.499 nan 8.150 nan 0.000 0.444 2 L N -0.470 120.772 121.223 0.033 0.000 2.042 2 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 2 L C 2.365 179.263 176.870 0.047 0.000 1.076 2 L CA 2.030 56.893 54.840 0.039 0.000 0.749 2 L CB -0.356 41.719 42.059 0.027 0.000 0.893 2 L HN 0.424 nan 8.230 nan 0.000 0.432 3 K N -0.656 119.767 120.400 0.038 0.000 2.155 3 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 3 K C 0.920 177.571 176.600 0.085 0.000 1.052 3 K CA 0.132 56.450 56.287 0.051 0.000 0.948 3 K CB -0.110 32.406 32.500 0.027 0.000 0.728 3 K HN 0.099 nan 8.250 nan 0.000 0.448 7 Y N 2.488 122.794 120.300 0.010 0.000 2.128 7 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 7 Y C 1.932 177.830 175.900 -0.003 0.000 1.154 7 Y CA 2.099 60.202 58.100 0.006 0.000 1.149 7 Y CB 0.067 38.535 38.460 0.014 0.000 0.976 7 Y HN 0.087 nan 8.280 nan 0.000 0.505 8 I N 0.008 120.670 120.570 0.152 0.000 2.163 8 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 8 I C 2.686 178.758 176.117 -0.075 0.000 1.085 8 I CA 1.592 62.915 61.300 0.039 0.000 1.347 8 I CB -1.987 36.063 38.000 0.083 0.000 1.044 8 I HN 0.414 nan 8.210 nan 0.000 0.408 9 G N 1.053 109.829 108.800 -0.041 0.000 2.491 9 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 9 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 9 G C 1.468 176.306 174.900 -0.104 0.000 1.180 9 G CA 1.242 46.307 45.100 -0.059 0.000 0.774 9 G HN 0.355 nan 8.290 nan 0.000 0.562 10 D N 1.069 121.388 120.400 -0.135 0.000 2.116 10 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 10 D C 2.816 178.980 176.300 -0.227 0.000 0.998 10 D CA 1.546 55.440 54.000 -0.176 0.000 0.836 10 D CB -0.539 40.130 40.800 -0.217 0.000 0.951 10 D HN 0.244 nan 8.370 nan 0.000 0.449 11 A N 0.496 123.117 122.820 -0.331 0.000 1.908 11 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 11 A C 2.631 180.092 177.584 -0.205 0.000 1.181 11 A CA 1.343 53.196 52.037 -0.307 0.000 0.627 11 A CB -0.774 18.019 19.000 -0.345 0.000 0.818 11 A HN 0.389 nan 8.150 nan 0.000 0.445 12 I N -0.472 119.988 120.570 -0.183 0.000 2.226 12 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 12 I C 2.416 178.467 176.117 -0.111 0.000 1.100 12 I CA 1.260 62.465 61.300 -0.158 0.000 1.374 12 I CB -0.433 37.485 38.000 -0.135 0.000 1.057 12 I HN 0.406 nan 8.210 nan 0.000 0.413 13 G N -1.051 107.691 108.800 -0.097 0.000 3.026 13 G HA2 0.013 3.973 3.960 -0.000 0.000 0.208 13 G HA3 0.013 3.973 3.960 -0.000 0.000 0.208 13 G C 1.173 176.038 174.900 -0.058 0.000 1.169 13 G CA 0.619 45.680 45.100 -0.065 0.000 0.788 13 G HN 0.270 nan 8.290 nan 0.000 0.533 14 T N 0.158 114.666 114.554 -0.077 0.000 3.321 14 T HA 0.220 4.570 4.350 -0.000 0.000 0.251 14 T C 0.857 175.525 174.700 -0.054 0.000 0.999 14 T CA -0.377 61.684 62.100 -0.064 0.000 1.186 14 T CB 0.179 68.996 68.868 -0.085 0.000 1.163 14 T HN 0.022 nan 8.240 nan 0.000 0.399 15 I N 3.309 123.833 120.570 -0.076 0.000 2.662 15 I HA 0.049 4.219 4.170 -0.000 0.000 0.285 15 I C 1.522 177.620 176.117 -0.031 0.000 1.161 15 I CA 0.241 61.506 61.300 -0.057 0.000 1.415 15 I CB 0.763 38.714 38.000 -0.083 0.000 1.385 15 I HN 0.221 nan 8.210 nan 0.000 0.552 16 R N 3.568 124.067 120.500 -0.002 0.000 2.055 16 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 16 R C 0.373 176.703 176.300 0.051 0.000 1.135 16 R CA 0.925 57.042 56.100 0.029 0.000 0.959 16 R CB -0.172 30.145 30.300 0.029 0.000 0.854 16 R HN 0.742 nan 8.270 nan 0.000 0.431 17 D N 0.541 120.969 120.400 0.046 0.000 2.256 17 D HA 0.064 4.704 4.640 -0.000 0.000 0.250 17 D C -1.960 174.392 176.300 0.085 0.000 1.093 17 D CA -1.841 52.201 54.000 0.070 0.000 0.882 17 D CB 1.605 42.442 40.800 0.062 0.000 1.185 17 D HN -0.235 nan 8.370 nan 0.000 0.437 18 P HA -0.180 nan 4.420 nan 0.000 0.215 18 P C 1.256 178.746 177.300 0.316 0.000 1.157 18 P CA 1.081 64.348 63.100 0.278 0.000 0.868 18 P CB 0.124 31.998 31.700 0.289 0.000 0.788 19 Q N -0.113 119.811 119.800 0.207 0.000 2.170 19 Q HA -0.197 4.143 4.340 -0.000 0.000 0.203 19 Q C 2.017 178.156 176.000 0.232 0.000 0.976 19 Q CA 1.744 57.696 55.803 0.248 0.000 0.858 19 Q CB -0.659 28.188 28.738 0.181 0.000 0.907 19 Q HN 0.591 nan 8.270 nan 0.000 0.433 20 E N -0.371 119.913 120.200 0.139 0.000 2.299 20 E HA -0.028 4.321 4.350 -0.000 0.000 0.193 20 E C 1.988 178.607 176.600 0.032 0.000 0.998 20 E CA 0.107 56.567 56.400 0.100 0.000 0.851 20 E CB -0.348 29.394 29.700 0.070 0.000 0.795 20 E HN 0.183 nan 8.360 nan 0.000 0.492 21 L N 0.177 121.373 121.223 -0.045 0.000 1.976 21 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 21 L C 1.938 178.618 176.870 -0.317 0.000 1.071 21 L CA 1.707 56.403 54.840 -0.240 0.000 0.746 21 L CB -0.249 41.530 42.059 -0.466 0.000 0.890 21 L HN 0.187 nan 8.230 nan 0.000 0.432 22 F N -0.112 119.693 119.950 -0.240 0.000 2.407 22 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 22 F C 2.651 178.181 175.800 -0.450 0.000 1.097 22 F CA 0.706 58.369 58.000 -0.562 0.000 1.422 22 F CB -0.362 37.904 39.000 -1.224 0.000 1.067 22 F HN 0.013 nan 8.300 nan 0.000 0.539 23 R N -0.157 120.379 120.500 0.061 0.000 2.062 23 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 23 R C 2.146 178.568 176.300 0.203 0.000 1.136 23 R CA 2.012 58.294 56.100 0.303 0.000 0.948 23 R CB -1.038 29.440 30.300 0.296 0.000 0.845 23 R HN 0.180 nan 8.270 nan 0.000 0.430 24 T N 0.736 115.367 114.554 0.128 0.000 2.720 24 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 24 T C 2.016 176.829 174.700 0.188 0.000 1.037 24 T CA 1.433 63.625 62.100 0.153 0.000 1.144 24 T CB -0.254 68.697 68.868 0.137 0.000 0.864 24 T HN -0.008 nan 8.240 nan 0.000 0.444 25 V N 1.511 121.499 119.914 0.124 0.000 2.307 25 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 25 V C 2.843 179.075 176.094 0.231 0.000 1.045 25 V CA 2.028 64.420 62.300 0.153 0.000 1.024 25 V CB -1.265 30.578 31.823 0.033 0.000 0.651 25 V HN 0.495 nan 8.190 nan 0.000 0.449 26 T N -0.269 114.445 114.554 0.267 0.000 2.699 26 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 26 T C 1.775 176.720 174.700 0.409 0.000 1.036 26 T CA 2.022 64.365 62.100 0.404 0.000 1.147 26 T CB -0.429 68.750 68.868 0.518 0.000 0.862 26 T HN 0.589 nan 8.240 nan 0.000 0.446 27 D N 0.524 121.097 120.400 0.289 0.000 2.117 27 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 27 D C 2.136 178.522 176.300 0.144 0.000 0.987 27 D CA 1.172 55.292 54.000 0.200 0.000 0.829 27 D CB -0.079 40.805 40.800 0.139 0.000 0.961 27 D HN 0.050 nan 8.370 nan 0.000 0.460 28 K N -0.027 120.447 120.400 0.124 0.000 2.103 28 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 28 K C 2.133 178.813 176.600 0.134 0.000 1.052 28 K CA 0.285 56.591 56.287 0.032 0.000 0.945 28 K CB -0.572 31.874 32.500 -0.090 0.000 0.722 28 K HN 0.242 nan 8.250 nan 0.000 0.443 29 L N 0.471 121.872 121.223 0.297 0.000 2.270 29 L HA -0.225 4.115 4.340 -0.000 0.000 0.217 29 L C 1.913 179.051 176.870 0.446 0.000 1.107 29 L CA 1.177 56.311 54.840 0.490 0.000 0.772 29 L CB -0.343 42.112 42.059 0.661 0.000 0.902 29 L HN 0.164 nan 8.230 nan 0.000 0.439 30 R N -0.190 120.467 120.500 0.262 0.000 2.316 30 R HA -0.015 4.325 4.340 -0.000 0.000 0.202 30 R C 1.966 178.233 176.300 -0.055 0.000 1.029 30 R CA 0.553 56.674 56.100 0.034 0.000 1.018 30 R CB -0.060 30.178 30.300 -0.104 0.000 0.888 30 R HN 0.442 nan 8.270 nan 0.000 0.471 31 L N -0.193 121.001 121.223 -0.049 0.000 2.270 31 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 31 L C 2.021 178.771 176.870 -0.200 0.000 1.104 31 L CA 0.824 55.594 54.840 -0.117 0.000 0.804 31 L CB -0.079 41.915 42.059 -0.109 0.000 0.937 31 L HN 0.186 nan 8.230 nan 0.000 0.450 32 L N -1.719 119.319 121.223 -0.309 0.000 2.470 32 L HA 0.195 4.535 4.340 -0.000 0.000 0.219 32 L C -0.195 176.235 176.870 -0.733 0.000 1.071 32 L CA 0.239 54.677 54.840 -0.669 0.000 0.850 32 L CB 0.481 41.872 42.059 -1.113 0.000 1.040 32 L HN 0.042 nan 8.230 nan 0.000 0.475 33 F N -0.200 119.769 119.950 0.031 0.000 2.551 33 F HA 0.622 5.148 4.527 -0.000 0.000 0.316 33 F C 0.262 176.034 175.800 -0.046 0.000 1.089 33 F CA -1.087 56.932 58.000 0.033 0.000 0.915 33 F CB 1.337 40.540 39.000 0.339 0.000 1.186 33 F HN -0.293 nan 8.300 nan 0.000 0.456 34 A N 3.251 126.113 122.820 0.071 0.000 2.292 34 A HA 0.915 5.235 4.320 -0.000 0.000 0.319 34 A C -1.262 176.376 177.584 0.090 0.000 1.206 34 A CA -0.408 51.588 52.037 -0.070 0.000 0.835 34 A CB 0.239 19.176 19.000 -0.104 0.000 1.164 34 A HN 0.826 nan 8.150 nan 0.000 0.505 35 F N -0.305 119.563 119.950 -0.136 0.000 2.769 35 F HA 0.462 4.989 4.527 -0.000 0.000 0.313 35 F C -0.593 175.184 175.800 -0.038 0.000 1.146 35 F CA -1.055 56.873 58.000 -0.122 0.000 0.934 35 F CB 0.615 39.297 39.000 -0.529 0.000 1.283 35 F HN 0.339 nan 8.300 nan 0.000 0.443 36 D N 0.562 121.075 120.400 0.189 0.000 2.262 36 D HA 0.161 4.801 4.640 -0.000 0.000 0.212 36 D C -0.045 176.439 176.300 0.308 0.000 0.964 36 D CA 0.909 54.986 54.000 0.129 0.000 0.875 36 D CB 0.570 41.450 40.800 0.134 0.000 0.996 36 D HN 0.359 nan 8.370 nan 0.000 0.497 37 S N -0.482 115.531 115.700 0.522 0.000 2.547 37 S HA 0.733 5.203 4.470 -0.000 0.000 0.281 37 S C -0.963 173.952 174.600 0.524 0.000 1.118 37 S CA -0.789 57.693 58.200 0.471 0.000 0.947 37 S CB 2.690 66.111 63.200 0.367 0.000 1.053 37 S HN 0.245 nan 8.310 nan 0.000 0.482 38 A N 1.882 124.941 122.820 0.400 0.000 2.401 38 A HA 0.940 5.260 4.320 -0.000 0.000 0.310 38 A C -0.716 176.961 177.584 0.156 0.000 1.075 38 A CA -0.877 51.323 52.037 0.273 0.000 0.746 38 A CB 1.172 20.310 19.000 0.230 0.000 1.277 38 A HN 1.280 nan 8.150 nan 0.000 0.425 39 V N -0.573 119.393 119.914 0.086 0.000 2.971 39 V HA 0.733 4.853 4.120 -0.000 0.000 0.309 39 V C -0.813 175.339 176.094 0.097 0.000 1.130 39 V CA -0.700 61.657 62.300 0.094 0.000 0.964 39 V CB 1.535 33.398 31.823 0.065 0.000 1.029 39 V HN 0.724 nan 8.190 nan 0.000 0.427 40 I N 3.985 124.667 120.570 0.186 0.000 2.339 40 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 40 I C -0.948 175.251 176.117 0.136 0.000 0.994 40 I CA -0.380 60.994 61.300 0.124 0.000 1.191 40 I CB 1.646 39.723 38.000 0.129 0.000 1.343 40 I HN 0.485 nan 8.210 nan 0.000 0.458 41 I N 5.198 125.818 120.570 0.083 0.000 2.474 41 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 41 I C 0.387 176.532 176.117 0.046 0.000 1.005 41 I CA -0.168 61.190 61.300 0.097 0.000 1.113 41 I CB 2.247 40.310 38.000 0.106 0.000 1.289 41 I HN 0.556 nan 8.210 nan 0.000 0.436 42 T N 3.687 118.268 114.554 0.045 0.000 2.895 42 T HA 0.759 5.108 4.350 -0.000 0.000 0.283 42 T C -0.434 174.273 174.700 0.012 0.000 1.014 42 T CA -0.616 61.474 62.100 -0.017 0.000 1.037 42 T CB 1.309 70.165 68.868 -0.020 0.000 1.006 42 T HN 0.139 nan 8.240 nan 0.000 0.468 43 I N 2.218 122.776 120.570 -0.020 0.000 2.412 43 I HA 0.405 4.575 4.170 -0.000 0.000 0.296 43 I C -0.244 175.863 176.117 -0.016 0.000 0.987 43 I CA -1.023 60.276 61.300 -0.001 0.000 1.180 43 I CB 1.622 39.621 38.000 -0.001 0.000 1.340 43 I HN 0.766 nan 8.210 nan 0.000 0.455 44 D N 6.133 126.529 120.400 -0.007 0.000 2.472 44 D HA 0.206 4.846 4.640 -0.000 0.000 0.234 44 D C 1.094 177.386 176.300 -0.013 0.000 1.088 44 D CA -0.283 53.711 54.000 -0.011 0.000 0.882 44 D CB 0.853 41.650 40.800 -0.006 0.000 1.037 44 D HN 0.489 nan 8.370 nan 0.000 0.520 45 R N 2.394 122.885 120.500 -0.016 0.000 2.073 45 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 45 R C 1.215 177.507 176.300 -0.014 0.000 1.134 45 R CA 1.196 57.287 56.100 -0.015 0.000 0.952 45 R CB 0.367 30.656 30.300 -0.018 0.000 0.850 45 R HN 0.332 nan 8.270 nan 0.000 0.433 46 E N 0.267 120.459 120.200 -0.014 0.000 2.072 46 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 46 E C 2.027 178.619 176.600 -0.013 0.000 0.982 46 E CA 1.097 57.489 56.400 -0.013 0.000 0.803 46 E CB -0.091 29.602 29.700 -0.012 0.000 0.755 46 E HN 0.249 nan 8.360 nan 0.000 0.453 47 R N 0.259 120.752 120.500 -0.012 0.000 2.276 47 R HA 0.122 4.462 4.340 -0.000 0.000 0.203 47 R C 0.026 176.316 176.300 -0.016 0.000 1.017 47 R CA 0.104 56.197 56.100 -0.013 0.000 1.010 47 R CB -0.011 30.282 30.300 -0.011 0.000 0.900 47 R HN 0.063 nan 8.270 nan 0.000 0.469 48 R N 0.650 121.139 120.500 -0.018 0.000 3.267 48 R HA -0.193 4.147 4.340 -0.000 0.000 0.254 48 R C -1.062 175.222 176.300 -0.027 0.000 0.993 48 R CA 0.775 56.861 56.100 -0.024 0.000 0.670 48 R CB -2.002 28.282 30.300 -0.025 0.000 1.125 48 R HN 0.365 nan 8.270 nan 0.000 0.434 49 E N -0.557 119.631 120.200 -0.021 0.000 2.393 49 E HA 0.786 5.136 4.350 -0.000 0.000 0.273 49 E C -1.051 175.543 176.600 -0.011 0.000 0.918 49 E CA -0.734 55.655 56.400 -0.019 0.000 0.773 49 E CB 2.280 31.973 29.700 -0.012 0.000 1.275 49 E HN 0.304 nan 8.360 nan 0.000 0.451 50 A N 1.120 123.936 122.820 -0.007 0.000 2.414 50 A HA 0.718 5.038 4.320 -0.000 0.000 0.306 50 A C -1.012 176.590 177.584 0.030 0.000 1.054 50 A CA -0.608 51.435 52.037 0.009 0.000 0.724 50 A CB 1.701 20.694 19.000 -0.011 0.000 1.267 50 A HN 0.385 nan 8.150 nan 0.000 0.418 51 S N 0.370 116.099 115.700 0.049 0.000 2.500 51 S HA 0.504 4.974 4.470 -0.000 0.000 0.301 51 S C -0.342 174.312 174.600 0.090 0.000 1.092 51 S CA -0.558 57.682 58.200 0.067 0.000 1.030 51 S CB 1.688 64.932 63.200 0.074 0.000 1.031 51 S HN 0.658 nan 8.310 nan 0.000 0.483 52 V N 4.222 124.183 119.914 0.078 0.000 2.421 52 V HA 0.090 4.210 4.120 -0.000 0.000 0.271 52 V C 0.528 176.683 176.094 0.101 0.000 1.031 52 V CA 0.271 62.619 62.300 0.080 0.000 1.032 52 V CB -0.402 31.442 31.823 0.035 0.000 1.009 52 V HN 0.967 nan 8.190 nan 0.000 0.477 53 F N 6.269 126.211 119.950 -0.014 0.000 2.446 53 F HA 0.402 4.929 4.527 -0.000 0.000 0.292 53 F C 0.294 176.105 175.800 0.018 0.000 1.096 53 F CA 0.059 58.038 58.000 -0.035 0.000 1.438 53 F CB 0.463 39.405 39.000 -0.097 0.000 1.107 53 F HN 0.402 nan 8.300 nan 0.000 0.546 54 F N 0.922 120.854 119.950 -0.030 0.000 2.690 54 F HA 0.359 4.886 4.527 -0.000 0.000 0.311 54 F C -1.321 174.479 175.800 0.001 0.000 1.111 54 F CA -0.831 57.113 58.000 -0.094 0.000 1.003 54 F CB 0.636 39.557 39.000 -0.132 0.000 1.283 54 F HN 0.136 nan 8.300 nan 0.000 0.442 58 R N 0.730 121.093 120.500 -0.228 0.000 2.365 58 R HA 0.226 4.566 4.340 -0.000 0.000 0.223 58 R C -0.197 176.116 176.300 0.022 0.000 0.899 58 R CA 0.258 56.331 56.100 -0.045 0.000 1.059 58 R CB 0.550 30.892 30.300 0.070 0.000 1.086 58 R HN 0.443 nan 8.270 nan 0.000 0.522 59 F N -0.679 119.285 119.950 0.024 0.000 2.525 59 F HA 0.649 5.176 4.527 -0.000 0.000 0.346 59 F C -0.142 175.664 175.800 0.011 0.000 1.072 59 F CA -1.313 56.696 58.000 0.014 0.000 1.033 59 F CB 0.652 39.661 39.000 0.015 0.000 1.324 59 F HN -0.400 nan 8.300 nan 0.000 0.491 60 E N 2.026 122.366 120.200 0.233 0.000 2.218 60 E HA 0.342 4.692 4.350 -0.000 0.000 0.263 60 E C -0.859 175.895 176.600 0.257 0.000 0.879 60 E CA -0.622 55.860 56.400 0.138 0.000 0.762 60 E CB 1.769 31.497 29.700 0.048 0.000 1.166 60 E HN 0.806 nan 8.360 nan 0.000 0.415 61 L N 1.027 122.418 121.223 0.279 0.000 2.439 61 L HA 0.758 5.098 4.340 -0.000 0.000 0.259 61 L C -2.051 174.887 176.870 0.112 0.000 1.129 61 L CA -1.956 53.018 54.840 0.224 0.000 0.803 61 L CB 0.227 42.451 42.059 0.276 0.000 1.161 61 L HN 0.137 nan 8.230 nan 0.000 0.462 62 P HA 0.085 nan 4.420 nan 0.000 0.273 62 P C 0.216 177.532 177.300 0.028 0.000 1.250 62 P CA -0.328 62.804 63.100 0.054 0.000 0.793 62 P CB 0.638 32.373 31.700 0.058 0.000 1.011 63 E N 0.053 120.253 120.200 -0.001 0.000 2.072 63 E HA -0.236 4.114 4.350 -0.000 0.000 0.190 63 E C 1.537 178.079 176.600 -0.098 0.000 0.982 63 E CA 1.059 57.426 56.400 -0.054 0.000 0.803 63 E CB -0.048 29.621 29.700 -0.052 0.000 0.755 63 E HN 0.381 nan 8.360 nan 0.000 0.453 64 Q N 0.294 120.083 119.800 -0.019 0.000 2.181 64 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 64 Q C 1.748 177.806 176.000 0.096 0.000 0.980 64 Q CA 1.163 56.993 55.803 0.045 0.000 0.862 64 Q CB -0.226 28.563 28.738 0.084 0.000 0.905 64 Q HN 0.312 nan 8.270 nan 0.000 0.429 65 L N -0.121 121.144 121.223 0.070 0.000 2.653 65 L HA 0.223 4.562 4.340 -0.000 0.000 0.232 65 L C 1.173 178.085 176.870 0.070 0.000 1.169 65 L CA -0.001 54.902 54.840 0.105 0.000 0.951 65 L CB 0.189 42.317 42.059 0.116 0.000 1.181 65 L HN 0.040 nan 8.230 nan 0.000 0.460 66 R N -1.291 119.189 120.500 -0.033 0.000 2.586 66 R HA 0.172 4.512 4.340 -0.000 0.000 0.336 66 R C -0.254 175.979 176.300 -0.112 0.000 1.060 66 R CA -0.254 55.809 56.100 -0.061 0.000 1.079 66 R CB 0.145 30.393 30.300 -0.087 0.000 1.317 66 R HN 0.322 nan 8.270 nan 0.000 0.568 67 H N -0.016 119.073 119.070 0.032 0.000 2.683 67 H HA 0.008 4.564 4.556 -0.000 0.000 0.339 67 H C 1.030 176.370 175.328 0.021 0.000 1.081 67 H CA 0.139 56.201 56.048 0.023 0.000 1.432 67 H CB 1.422 31.198 29.762 0.023 0.000 1.462 67 H HN 0.025 nan 8.280 nan 0.000 0.557 68 Q N 1.834 121.720 119.800 0.144 0.000 2.170 68 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 68 Q C -0.300 175.750 176.000 0.083 0.000 0.976 68 Q CA 1.142 56.995 55.803 0.083 0.000 0.858 68 Q CB 0.449 29.219 28.738 0.055 0.000 0.907 68 Q HN 0.641 nan 8.270 nan 0.000 0.433 69 T N 1.476 116.083 114.554 0.088 0.000 2.881 69 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 69 T C -0.948 173.766 174.700 0.023 0.000 1.000 69 T CA -0.872 61.257 62.100 0.048 0.000 0.978 69 T CB 1.714 70.597 68.868 0.025 0.000 0.997 69 T HN 0.298 nan 8.240 nan 0.000 0.443 70 R N 0.238 120.746 120.500 0.013 0.000 2.739 70 R HA 0.771 5.111 4.340 -0.000 0.000 0.271 70 R C -0.787 175.501 176.300 -0.019 0.000 1.010 70 R CA -0.892 55.203 56.100 -0.008 0.000 0.897 70 R CB 1.329 31.644 30.300 0.026 0.000 1.236 70 R HN 0.466 nan 8.270 nan 0.000 0.466 71 S N 0.365 116.048 115.700 -0.028 0.000 2.572 71 S HA 0.244 4.714 4.470 -0.000 0.000 0.279 71 S C 0.905 175.478 174.600 -0.045 0.000 1.341 71 S CA -0.643 57.537 58.200 -0.033 0.000 1.043 71 S CB 0.197 63.379 63.200 -0.031 0.000 0.887 71 S HN 0.579 nan 8.310 nan 0.000 0.516 72 I N 1.072 121.604 120.570 -0.062 0.000 4.102 72 I HA 0.523 4.693 4.170 -0.000 0.000 0.325 72 I C 0.489 176.553 176.117 -0.088 0.000 1.471 72 I CA -0.729 60.507 61.300 -0.106 0.000 1.133 72 I CB 0.015 37.923 38.000 -0.154 0.000 1.184 72 I HN 0.482 nan 8.210 nan 0.000 0.451 73 A N 1.941 124.729 122.820 -0.053 0.000 2.537 73 A HA 0.415 4.735 4.320 -0.000 0.000 0.260 73 A C 1.615 179.181 177.584 -0.030 0.000 1.082 73 A CA 0.854 52.869 52.037 -0.037 0.000 0.765 73 A CB -0.934 18.050 19.000 -0.026 0.000 1.019 73 A HN 1.294 nan 8.150 nan 0.000 0.507 74 G N 2.393 111.176 108.800 -0.027 0.000 2.155 74 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.257 74 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.257 74 G C 0.561 175.464 174.900 0.004 0.000 0.983 74 G CA 1.296 46.391 45.100 -0.009 0.000 0.676 74 G HN 2.124 nan 8.290 nan 0.000 0.528 75 T N -2.444 112.085 114.554 -0.040 0.000 2.902 75 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 75 T C 1.686 176.344 174.700 -0.069 0.000 0.992 75 T CA 0.154 62.225 62.100 -0.048 0.000 1.015 75 T CB 0.994 69.741 68.868 -0.202 0.000 1.044 75 T HN 0.894 nan 8.240 nan 0.000 0.520 76 W N 1.135 122.462 121.300 0.044 0.000 2.325 76 W HA -0.143 4.517 4.660 0.000 0.000 0.299 76 W C 1.402 177.996 176.519 0.125 0.000 1.215 76 W CA 0.563 57.952 57.345 0.074 0.000 1.244 76 W CB -1.489 28.019 29.460 0.080 0.000 1.140 76 W HN 0.569 nan 8.180 nan 0.000 0.523 77 L N 1.743 122.423 121.223 -0.904 0.000 2.141 77 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 77 L C 2.674 179.392 176.870 -0.254 0.000 1.094 77 L CA 2.373 56.736 54.840 -0.795 0.000 0.763 77 L CB -0.982 40.298 42.059 -1.297 0.000 0.908 77 L HN 0.062 nan 8.230 nan 0.000 0.437 78 E N -0.930 119.142 120.200 -0.214 0.000 2.265 78 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 78 E C 1.901 178.486 176.600 -0.025 0.000 0.996 78 E CA 0.824 57.173 56.400 -0.086 0.000 0.832 78 E CB -0.265 29.387 29.700 -0.081 0.000 0.756 78 E HN 0.628 nan 8.360 nan 0.000 0.491 79 G N -1.127 107.659 108.800 -0.025 0.000 2.813 79 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.209 79 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.209 79 G C 0.950 175.733 174.900 -0.195 0.000 1.150 79 G CA 0.074 45.119 45.100 -0.092 0.000 0.785 79 G HN 0.352 nan 8.290 nan 0.000 0.535 80 H N -0.316 118.761 119.070 0.013 0.000 2.549 80 H HA 0.169 4.725 4.556 -0.000 0.000 0.279 80 H C 1.580 177.050 175.328 0.236 0.000 1.018 80 H CA -0.347 55.756 56.048 0.090 0.000 1.175 80 H CB 0.702 30.456 29.762 -0.012 0.000 1.485 80 H HN 0.149 nan 8.280 nan 0.000 0.543 81 L N 0.914 122.276 121.223 0.232 0.000 2.447 81 L HA -0.134 4.206 4.340 -0.000 0.000 0.225 81 L C 0.809 177.728 176.870 0.081 0.000 1.148 81 L CA 1.425 56.371 54.840 0.177 0.000 0.808 81 L CB -0.154 41.954 42.059 0.082 0.000 0.928 81 L HN 0.128 nan 8.230 nan 0.000 0.448 82 D N -1.762 118.681 120.400 0.072 0.000 2.440 82 D HA 0.071 4.711 4.640 -0.000 0.000 0.216 82 D C -0.090 176.233 176.300 0.039 0.000 1.150 82 D CA -0.137 53.879 54.000 0.028 0.000 0.832 82 D CB 0.144 40.949 40.800 0.008 0.000 0.992 82 D HN 0.142 nan 8.370 nan 0.000 0.502 83 D N 0.619 121.078 120.400 0.097 0.000 2.424 83 D HA 0.059 4.699 4.640 -0.000 0.000 0.244 83 D C 1.624 177.950 176.300 0.044 0.000 1.134 83 D CA 0.096 54.160 54.000 0.106 0.000 0.881 83 D CB 1.140 42.077 40.800 0.229 0.000 1.191 83 D HN -0.059 nan 8.370 nan 0.000 0.445 84 R N 0.781 121.302 120.500 0.034 0.000 2.175 84 R HA 0.064 4.404 4.340 -0.000 0.000 0.202 84 R C 1.031 177.342 176.300 0.019 0.000 1.018 84 R CA 0.415 56.522 56.100 0.012 0.000 1.029 84 R CB -0.592 29.714 30.300 0.010 0.000 0.959 84 R HN 0.558 nan 8.270 nan 0.000 0.480 85 T N -2.010 112.567 114.554 0.039 0.000 2.927 85 T HA 0.516 4.866 4.350 -0.000 0.000 0.286 85 T C 0.343 175.062 174.700 0.032 0.000 1.040 85 T CA -0.761 61.360 62.100 0.034 0.000 1.010 85 T CB 1.951 70.843 68.868 0.039 0.000 1.177 85 T HN -0.209 nan 8.240 nan 0.000 0.546 86 V N 1.474 121.390 119.914 0.003 0.000 2.843 86 V HA 0.345 4.465 4.120 -0.000 0.000 0.305 86 V C 0.649 176.709 176.094 -0.056 0.000 1.065 86 V CA 0.000 62.267 62.300 -0.055 0.000 1.116 86 V CB 1.174 32.927 31.823 -0.117 0.000 0.968 86 V HN 1.103 nan 8.190 nan 0.000 0.487 87 T N 4.214 118.706 114.554 -0.104 0.000 2.786 87 T HA 0.492 4.842 4.350 -0.000 0.000 0.283 87 T C -0.554 174.024 174.700 -0.202 0.000 0.992 87 T CA -0.272 61.770 62.100 -0.098 0.000 0.954 87 T CB 1.350 70.182 68.868 -0.060 0.000 0.934 87 T HN 0.354 nan 8.240 nan 0.000 0.440 88 V N 3.278 123.085 119.914 -0.179 0.000 2.334 88 V HA 0.795 4.915 4.120 -0.000 0.000 0.281 88 V C -0.053 175.974 176.094 -0.111 0.000 1.016 88 V CA -0.673 61.494 62.300 -0.222 0.000 0.832 88 V CB 1.080 32.746 31.823 -0.262 0.000 0.999 88 V HN 1.045 nan 8.190 nan 0.000 0.439 89 A N 3.453 126.201 122.820 -0.119 0.000 2.371 89 A HA 0.753 5.073 4.320 -0.000 0.000 0.311 89 A C -0.036 177.480 177.584 -0.113 0.000 1.068 89 A CA -0.537 51.439 52.037 -0.101 0.000 0.744 89 A CB 1.808 20.736 19.000 -0.120 0.000 1.239 89 A HN 0.795 nan 8.150 nan 0.000 0.435 90 S N 2.295 117.932 115.700 -0.105 0.000 2.488 90 S HA 0.211 4.681 4.470 -0.000 0.000 0.278 90 S C 1.283 175.744 174.600 -0.232 0.000 1.259 90 S CA -0.420 57.699 58.200 -0.136 0.000 1.061 90 S CB -0.565 62.569 63.200 -0.110 0.000 0.910 90 S HN 0.488 nan 8.310 nan 0.000 0.491 91 I N 4.649 125.052 120.570 -0.278 0.000 2.151 91 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 91 I C 2.539 178.165 176.117 -0.818 0.000 1.080 91 I CA 1.820 62.861 61.300 -0.432 0.000 1.339 91 I CB -0.548 37.264 38.000 -0.314 0.000 1.039 91 I HN 0.794 nan 8.210 nan 0.000 0.409 92 A N -0.325 122.011 122.820 -0.806 0.000 2.132 92 A HA 0.038 4.358 4.320 -0.000 0.000 0.213 92 A C 2.236 179.522 177.584 -0.496 0.000 1.154 92 A CA 0.609 51.987 52.037 -1.097 0.000 0.753 92 A CB -0.051 18.484 19.000 -0.775 0.000 0.826 92 A HN 0.244 nan 8.150 nan 0.000 0.469 93 R N -0.726 119.593 120.500 -0.301 0.000 2.276 93 R HA 0.095 4.435 4.340 -0.000 0.000 0.195 93 R C 0.211 176.446 176.300 -0.108 0.000 0.908 93 R CA 0.729 56.738 56.100 -0.151 0.000 1.083 93 R CB -0.294 29.948 30.300 -0.097 0.000 1.182 93 R HN 0.317 nan 8.270 nan 0.000 0.608 94 D N 0.587 120.911 120.400 -0.127 0.000 2.348 94 D HA 0.154 4.794 4.640 -0.000 0.000 0.211 94 D C 0.270 176.538 176.300 -0.054 0.000 0.998 94 D CA 0.486 54.441 54.000 -0.075 0.000 0.873 94 D CB 0.663 41.420 40.800 -0.071 0.000 0.925 94 D HN 0.134 nan 8.370 nan 0.000 0.524 95 I N 1.425 121.942 120.570 -0.089 0.000 2.390 95 I HA 0.158 4.328 4.170 -0.000 0.000 0.283 95 I C -1.665 174.468 176.117 0.027 0.000 1.016 95 I CA -1.927 59.342 61.300 -0.052 0.000 1.151 95 I CB 2.364 40.239 38.000 -0.209 0.000 1.293 95 I HN -0.329 nan 8.210 nan 0.000 0.458 96 P HA -0.109 nan 4.420 nan 0.000 0.219 96 P C 1.431 178.788 177.300 0.096 0.000 1.146 96 P CA 1.089 64.233 63.100 0.074 0.000 0.808 96 P CB 0.284 32.024 31.700 0.066 0.000 0.779 97 S N -1.207 114.563 115.700 0.118 0.000 2.402 97 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 97 S C 0.658 175.324 174.600 0.109 0.000 1.021 97 S CA -0.018 58.257 58.200 0.125 0.000 0.974 97 S CB -0.986 62.340 63.200 0.208 0.000 0.800 97 S HN 0.130 nan 8.310 nan 0.000 0.484 98 F N 2.486 122.416 119.950 -0.033 0.000 2.548 98 F HA 0.335 4.862 4.527 -0.000 0.000 0.403 98 F C 0.796 176.639 175.800 0.072 0.000 1.004 98 F CA 0.866 58.862 58.000 -0.007 0.000 1.177 98 F CB -0.363 38.603 39.000 -0.056 0.000 0.974 98 F HN 0.144 nan 8.300 nan 0.000 0.541 99 G N 3.500 111.996 108.800 -0.507 0.000 2.325 99 G HA2 0.439 4.399 3.960 -0.000 0.000 0.297 99 G HA3 0.439 4.399 3.960 -0.000 0.000 0.297 99 G C -0.335 174.168 174.900 -0.660 0.000 1.448 99 G CA -0.343 44.429 45.100 -0.547 0.000 0.838 99 G HN 0.952 nan 8.290 nan 0.000 0.579 100 A N -0.667 121.374 122.820 -1.299 0.000 2.216 100 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 100 A C 1.714 178.996 177.584 -0.504 0.000 1.160 100 A CA 2.235 53.583 52.037 -1.149 0.000 0.725 100 A CB -0.783 17.354 19.000 -1.440 0.000 0.784 100 A HN 0.866 nan 8.150 nan 0.000 0.472 101 D N -0.491 119.675 120.400 -0.389 0.000 2.074 101 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 101 D C 1.650 177.884 176.300 -0.111 0.000 0.972 101 D CA 1.252 55.123 54.000 -0.214 0.000 0.901 101 D CB -0.852 39.844 40.800 -0.174 0.000 1.047 101 D HN 0.125 nan 8.370 nan 0.000 0.453 102 G N -1.480 107.287 108.800 -0.056 0.000 3.126 102 G HA2 0.420 4.380 3.960 -0.000 0.000 0.224 102 G HA3 0.420 4.380 3.960 -0.000 0.000 0.224 102 G C 0.391 175.347 174.900 0.094 0.000 1.142 102 G CA 0.151 45.262 45.100 0.018 0.000 0.759 102 G HN 0.554 nan 8.290 nan 0.000 0.550 103 A N 0.891 123.758 122.820 0.079 0.000 3.248 103 A HA 0.666 4.986 4.320 -0.000 0.000 0.315 103 A C -1.430 176.235 177.584 0.136 0.000 0.974 103 A CA -0.945 51.199 52.037 0.179 0.000 0.939 103 A CB 1.003 20.105 19.000 0.171 0.000 1.061 103 A HN 0.012 nan 8.150 nan 0.000 0.481 104 P HA -0.208 nan 4.420 nan 0.000 0.215 104 P C 1.812 179.230 177.300 0.195 0.000 1.157 104 P CA 0.692 63.864 63.100 0.119 0.000 0.868 104 P CB 0.177 31.926 31.700 0.082 0.000 0.788 105 L N -0.911 120.432 121.223 0.200 0.000 1.956 105 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 105 L C 2.396 179.382 176.870 0.194 0.000 1.073 105 L CA 1.930 56.894 54.840 0.207 0.000 0.762 105 L CB -0.996 41.220 42.059 0.262 0.000 0.889 105 L HN -0.033 nan 8.230 nan 0.000 0.433 106 L N -1.374 119.976 121.223 0.212 0.000 2.081 106 L HA -0.337 4.003 4.340 -0.000 0.000 0.212 106 L C 2.449 179.498 176.870 0.298 0.000 1.080 106 L CA 1.779 56.723 54.840 0.174 0.000 0.754 106 L CB -0.769 41.350 42.059 0.101 0.000 0.893 106 L HN 0.624 nan 8.230 nan 0.000 0.433 107 W N 1.007 122.314 121.300 0.013 0.000 2.381 107 W HA -0.174 4.486 4.660 -0.000 0.000 0.301 107 W C 2.247 178.796 176.519 0.050 0.000 1.205 107 W CA 1.860 59.151 57.345 -0.090 0.000 1.285 107 W CB -0.186 29.123 29.460 -0.251 0.000 1.133 107 W HN 0.130 nan 8.180 nan 0.000 0.521 108 T N 1.995 116.654 114.554 0.174 0.000 2.821 108 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 108 T C 2.009 176.678 174.700 -0.051 0.000 1.046 108 T CA 1.526 63.665 62.100 0.066 0.000 1.139 108 T CB -0.605 68.329 68.868 0.111 0.000 0.871 108 T HN 0.099 nan 8.240 nan 0.000 0.454 109 L N 0.025 121.219 121.223 -0.048 0.000 2.046 109 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 109 L C 2.565 179.330 176.870 -0.175 0.000 1.077 109 L CA 1.636 56.366 54.840 -0.184 0.000 0.747 109 L CB -0.507 41.459 42.059 -0.155 0.000 0.896 109 L HN 0.361 nan 8.230 nan 0.000 0.432 110 H N -0.155 118.817 119.070 -0.162 0.000 2.326 110 H HA -0.188 4.368 4.556 -0.000 0.000 0.301 110 H C 2.172 177.347 175.328 -0.254 0.000 1.081 110 H CA 1.670 57.601 56.048 -0.196 0.000 1.334 110 H CB 0.261 29.965 29.762 -0.096 0.000 1.385 110 H HN 0.104 nan 8.280 nan 0.000 0.504 111 E N 0.209 120.289 120.200 -0.200 0.000 2.065 111 E HA -0.169 4.181 4.350 -0.000 0.000 0.201 111 E C 1.993 178.493 176.600 -0.166 0.000 1.016 111 E CA 1.146 57.426 56.400 -0.200 0.000 0.818 111 E CB -0.436 29.165 29.700 -0.164 0.000 0.749 111 E HN 0.354 nan 8.360 nan 0.000 0.453 112 L N -0.946 120.173 121.223 -0.173 0.000 2.349 112 L HA 0.032 4.372 4.340 -0.000 0.000 0.220 112 L C 1.318 178.080 176.870 -0.181 0.000 1.130 112 L CA 1.662 56.404 54.840 -0.164 0.000 0.791 112 L CB -1.106 40.810 42.059 -0.239 0.000 0.918 112 L HN 0.313 nan 8.230 nan 0.000 0.444 116 Q N 1.020 120.784 119.800 -0.060 0.000 2.331 116 Q HA 0.534 4.874 4.340 -0.000 0.000 0.272 116 Q C -1.536 174.456 176.000 -0.014 0.000 1.062 116 Q CA -0.510 55.273 55.803 -0.034 0.000 0.806 116 Q CB 2.252 31.008 28.738 0.031 0.000 1.312 116 Q HN 0.072 nan 8.270 nan 0.000 0.431 117 I N 4.332 124.866 120.570 -0.060 0.000 2.499 117 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 117 I C -1.558 174.495 176.117 -0.106 0.000 1.048 117 I CA -0.689 60.578 61.300 -0.055 0.000 1.062 117 I CB 1.925 39.857 38.000 -0.113 0.000 1.238 117 I HN 0.498 nan 8.210 nan 0.000 0.426 118 V N 7.911 127.763 119.914 -0.103 0.000 2.435 118 V HA 0.481 4.601 4.120 -0.000 0.000 0.290 118 V C -0.021 175.910 176.094 -0.273 0.000 1.030 118 V CA -0.656 61.493 62.300 -0.251 0.000 0.881 118 V CB 1.826 33.449 31.823 -0.333 0.000 0.983 118 V HN 0.509 nan 8.190 nan 0.000 0.445 119 L N 3.598 124.658 121.223 -0.271 0.000 2.305 119 L HA 0.583 4.923 4.340 -0.000 0.000 0.284 119 L C 0.066 176.864 176.870 -0.120 0.000 1.013 119 L CA -0.110 54.602 54.840 -0.212 0.000 0.819 119 L CB 1.877 43.757 42.059 -0.297 0.000 1.227 119 L HN 0.663 nan 8.230 nan 0.000 0.417 120 S N 5.229 120.883 115.700 -0.077 0.000 2.667 120 S HA 0.493 4.963 4.470 -0.000 0.000 0.304 120 S C -2.463 172.145 174.600 0.014 0.000 1.135 120 S CA -1.529 56.624 58.200 -0.077 0.000 1.125 120 S CB 1.003 64.067 63.200 -0.228 0.000 0.996 120 S HN 0.265 nan 8.310 nan 0.000 0.474 121 P HA 0.120 nan 4.420 nan 0.000 0.266 121 P C -1.088 176.026 177.300 -0.309 0.000 1.195 121 P CA -0.454 62.464 63.100 -0.304 0.000 0.768 121 P CB 0.345 31.942 31.700 -0.172 0.000 0.838 122 L N 4.373 125.330 121.223 -0.442 0.000 2.313 122 L HA 0.450 4.789 4.340 -0.000 0.000 0.283 122 L C 0.954 177.661 176.870 -0.272 0.000 1.013 122 L CA -0.217 54.446 54.840 -0.294 0.000 0.816 122 L CB 0.941 42.830 42.059 -0.284 0.000 1.236 122 L HN 0.339 nan 8.230 nan 0.000 0.419 123 R N 1.387 121.775 120.500 -0.185 0.000 2.778 123 R HA 0.826 5.166 4.340 -0.000 0.000 0.277 123 R C -0.785 175.443 176.300 -0.119 0.000 0.977 123 R CA -0.782 55.228 56.100 -0.150 0.000 0.950 123 R CB 2.298 32.529 30.300 -0.115 0.000 1.165 123 R HN 0.536 nan 8.270 nan 0.000 0.474 124 S N -0.378 115.258 115.700 -0.105 0.000 2.566 124 S HA 0.435 4.905 4.470 -0.000 0.000 0.273 124 S C 0.163 174.722 174.600 -0.067 0.000 1.157 124 S CA 0.205 58.355 58.200 -0.084 0.000 0.938 124 S CB 1.547 64.693 63.200 -0.090 0.000 1.087 124 S HN 0.927 nan 8.310 nan 0.000 0.474 125 G N 2.434 111.202 108.800 -0.053 0.000 2.258 125 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.274 125 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.274 125 G C 1.309 176.183 174.900 -0.042 0.000 1.021 125 G CA 1.123 46.197 45.100 -0.043 0.000 0.798 125 G HN 2.182 nan 8.290 nan 0.000 0.507 126 G N -1.302 107.470 108.800 -0.048 0.000 2.195 126 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.246 126 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.246 126 G C 0.424 175.292 174.900 -0.054 0.000 0.984 126 G CA 1.007 46.080 45.100 -0.045 0.000 0.633 126 G HN 1.815 nan 8.290 nan 0.000 0.525 127 R N 0.250 120.710 120.500 -0.066 0.000 2.393 127 R HA 0.698 5.038 4.340 -0.000 0.000 0.310 127 R C -0.234 175.998 176.300 -0.113 0.000 0.968 127 R CA -0.860 55.194 56.100 -0.077 0.000 0.867 127 R CB 2.185 32.445 30.300 -0.067 0.000 1.124 127 R HN 0.115 nan 8.270 nan 0.000 0.450 128 V N 5.068 124.902 119.914 -0.134 0.000 2.493 128 V HA -0.038 4.082 4.120 -0.000 0.000 0.292 128 V C 1.262 177.228 176.094 -0.214 0.000 1.016 128 V CA 0.291 62.459 62.300 -0.220 0.000 1.097 128 V CB 0.119 31.790 31.823 -0.254 0.000 0.947 128 V HN 0.831 nan 8.190 nan 0.000 0.479 129 I N 2.108 122.529 120.570 -0.249 0.000 4.139 129 I HA 0.751 4.921 4.170 -0.000 0.000 0.335 129 I C 0.826 176.805 176.117 -0.230 0.000 1.327 129 I CA 0.521 61.701 61.300 -0.200 0.000 1.112 129 I CB 0.226 38.123 38.000 -0.173 0.000 1.058 129 I HN 0.636 nan 8.210 nan 0.000 0.396 130 G N 0.182 108.768 108.800 -0.356 0.000 2.321 130 G HA2 0.522 4.482 3.960 -0.000 0.000 0.296 130 G HA3 0.522 4.482 3.960 -0.000 0.000 0.296 130 G C -2.006 172.543 174.900 -0.585 0.000 1.287 130 G CA -0.728 44.185 45.100 -0.313 0.000 0.846 130 G HN -0.033 nan 8.290 nan 0.000 0.508 131 F N -0.684 119.185 119.950 -0.135 0.000 2.591 131 F HA 0.635 5.162 4.527 0.000 0.000 0.309 131 F C -0.241 175.455 175.800 -0.173 0.000 1.098 131 F CA -0.811 57.099 58.000 -0.151 0.000 0.937 131 F CB 2.396 41.309 39.000 -0.144 0.000 1.250 131 F HN 0.481 nan 8.300 nan 0.000 0.447 132 L N 2.331 123.525 121.223 -0.048 0.000 2.292 132 L HA 0.714 5.054 4.340 -0.000 0.000 0.284 132 L C -0.322 176.359 176.870 -0.315 0.000 1.065 132 L CA 0.329 55.053 54.840 -0.194 0.000 0.806 132 L CB 1.111 42.997 42.059 -0.288 0.000 1.175 132 L HN 0.519 nan 8.230 nan 0.000 0.431 133 S N 4.014 119.503 115.700 -0.352 0.000 2.536 133 S HA 0.789 5.259 4.470 -0.000 0.000 0.287 133 S C -1.196 173.161 174.600 -0.404 0.000 1.101 133 S CA -0.461 57.531 58.200 -0.347 0.000 0.950 133 S CB 0.553 63.687 63.200 -0.111 0.000 1.056 133 S HN 0.388 nan 8.310 nan 0.000 0.481 134 F N 2.312 122.199 119.950 -0.106 0.000 2.522 134 F HA 0.751 5.278 4.527 -0.000 0.000 0.324 134 F C -0.117 175.723 175.800 0.066 0.000 1.077 134 F CA -0.973 57.005 58.000 -0.038 0.000 0.944 134 F CB 1.929 40.923 39.000 -0.010 0.000 1.175 134 F HN 0.256 nan 8.300 nan 0.000 0.468 135 V N 1.190 121.339 119.914 0.391 0.000 2.808 135 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 135 V C -0.773 175.479 176.094 0.263 0.000 1.099 135 V CA -0.689 61.766 62.300 0.258 0.000 0.920 135 V CB 2.095 34.061 31.823 0.238 0.000 1.014 135 V HN 0.790 nan 8.190 nan 0.000 0.425 136 S N 1.122 116.916 115.700 0.157 0.000 2.556 136 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 136 S C 0.784 175.407 174.600 0.038 0.000 1.135 136 S CA 0.178 58.455 58.200 0.129 0.000 0.858 136 S CB 2.025 65.321 63.200 0.160 0.000 1.114 136 S HN 1.060 nan 8.310 nan 0.000 0.468 137 A N 1.319 124.152 122.820 0.022 0.000 1.968 137 A HA 0.131 4.450 4.320 -0.000 0.000 0.217 137 A C 0.623 178.187 177.584 -0.033 0.000 1.169 137 A CA 1.023 53.041 52.037 -0.031 0.000 0.638 137 A CB -0.131 18.855 19.000 -0.025 0.000 0.812 137 A HN 0.751 nan 8.150 nan 0.000 0.446 138 E N -0.086 120.115 120.200 0.001 0.000 2.222 138 E HA 0.329 4.679 4.350 -0.000 0.000 0.267 138 E C -1.030 175.592 176.600 0.037 0.000 0.963 138 E CA -0.576 55.828 56.400 0.006 0.000 0.837 138 E CB 1.008 30.711 29.700 0.006 0.000 1.183 138 E HN 0.357 nan 8.360 nan 0.000 0.403 139 E N 2.457 122.678 120.200 0.035 0.000 2.003 139 E HA 0.068 4.418 4.350 -0.000 0.000 0.279 139 E C -0.689 175.980 176.600 0.115 0.000 1.132 139 E CA -0.291 56.152 56.400 0.071 0.000 0.888 139 E CB 0.485 30.210 29.700 0.043 0.000 1.056 139 E HN -0.017 nan 8.360 nan 0.000 0.399 140 K N 2.884 123.403 120.400 0.198 0.000 2.368 140 K HA 0.192 4.512 4.320 -0.000 0.000 0.282 140 K C 0.209 176.967 176.600 0.262 0.000 1.035 140 K CA -0.207 56.202 56.287 0.205 0.000 0.973 140 K CB 0.664 33.345 32.500 0.301 0.000 0.957 140 K HN 0.427 nan 8.250 nan 0.000 0.474 141 L N 2.864 124.133 121.223 0.077 0.000 2.410 141 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 141 L C -0.332 176.524 176.870 -0.022 0.000 1.144 141 L CA -0.208 54.678 54.840 0.077 0.000 0.863 141 L CB 0.057 42.122 42.059 0.011 0.000 1.140 141 L HN 0.393 nan 8.230 nan 0.000 0.463 142 W N 2.902 124.243 121.300 0.068 0.000 2.393 142 W HA 0.373 5.033 4.660 -0.000 0.000 0.315 142 W C 0.425 176.989 176.519 0.074 0.000 1.009 142 W CA -0.432 56.967 57.345 0.090 0.000 1.313 142 W CB 1.807 31.328 29.460 0.101 0.000 1.269 142 W HN 0.523 nan 8.180 nan 0.000 0.420 143 S N 0.691 116.508 115.700 0.195 0.000 2.634 143 S HA 0.142 4.612 4.470 -0.000 0.000 0.261 143 S C 0.917 175.639 174.600 0.203 0.000 1.271 143 S CA -0.263 58.029 58.200 0.154 0.000 0.985 143 S CB 1.256 64.505 63.200 0.082 0.000 0.968 143 S HN 0.471 nan 8.310 nan 0.000 0.568 144 D N 1.291 121.780 120.400 0.148 0.000 2.144 144 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 144 D C 2.040 178.435 176.300 0.159 0.000 0.984 144 D CA 1.641 55.727 54.000 0.144 0.000 0.834 144 D CB -0.951 39.909 40.800 0.099 0.000 0.955 144 D HN 0.774 nan 8.370 nan 0.000 0.465 145 G N 0.625 109.507 108.800 0.136 0.000 2.403 145 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 145 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 145 G C 1.372 176.383 174.900 0.186 0.000 1.154 145 G CA 0.456 45.635 45.100 0.131 0.000 0.784 145 G HN 0.121 nan 8.290 nan 0.000 0.538 146 D N 0.999 121.525 120.400 0.211 0.000 2.104 146 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 146 D C 2.449 179.084 176.300 0.558 0.000 0.994 146 D CA 0.997 55.184 54.000 0.312 0.000 0.830 146 D CB -0.118 40.770 40.800 0.148 0.000 0.959 146 D HN 0.276 nan 8.370 nan 0.000 0.452 147 K N 0.372 121.079 120.400 0.510 0.000 2.063 147 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 147 K C 2.370 179.118 176.600 0.248 0.000 1.048 147 K CA 0.879 57.394 56.287 0.381 0.000 0.928 147 K CB -0.116 32.531 32.500 0.244 0.000 0.713 147 K HN -0.102 nan 8.250 nan 0.000 0.442 148 S N 0.604 116.434 115.700 0.216 0.000 2.382 148 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 148 S C 1.688 176.404 174.600 0.194 0.000 1.027 148 S CA 0.868 59.166 58.200 0.162 0.000 0.991 148 S CB -0.072 63.205 63.200 0.129 0.000 0.823 148 S HN 0.082 nan 8.310 nan 0.000 0.469 149 L N 0.990 122.381 121.223 0.280 0.000 2.056 149 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 149 L C 2.115 179.263 176.870 0.464 0.000 1.078 149 L CA 1.228 56.282 54.840 0.357 0.000 0.749 149 L CB -1.207 41.074 42.059 0.369 0.000 0.901 149 L HN 0.307 nan 8.230 nan 0.000 0.433 150 L N -0.986 120.472 121.223 0.392 0.000 2.017 150 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 150 L C 2.555 179.423 176.870 -0.003 0.000 1.073 150 L CA 1.625 56.428 54.840 -0.061 0.000 0.745 150 L CB -0.800 41.127 42.059 -0.221 0.000 0.894 150 L HN 0.180 nan 8.230 nan 0.000 0.432 151 S N -0.045 115.682 115.700 0.046 0.000 2.372 151 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 151 S C 1.905 176.529 174.600 0.041 0.000 1.044 151 S CA 1.391 59.606 58.200 0.024 0.000 1.050 151 S CB -1.234 61.990 63.200 0.040 0.000 0.901 151 S HN 0.725 nan 8.310 nan 0.000 0.447 152 G N 0.596 109.449 108.800 0.089 0.000 2.421 152 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 152 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 152 G C 1.509 176.465 174.900 0.093 0.000 1.171 152 G CA 0.895 46.048 45.100 0.089 0.000 0.775 152 G HN 0.423 nan 8.290 nan 0.000 0.543 153 V N 0.905 120.906 119.914 0.146 0.000 2.407 153 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 153 V C 2.982 179.124 176.094 0.080 0.000 1.055 153 V CA 2.638 65.032 62.300 0.157 0.000 1.049 153 V CB -0.333 31.667 31.823 0.295 0.000 0.662 153 V HN 0.351 nan 8.190 nan 0.000 0.455 154 S N -0.251 115.464 115.700 0.025 0.000 2.399 154 S HA -0.173 4.296 4.470 -0.000 0.000 0.231 154 S C 2.108 176.691 174.600 -0.028 0.000 1.022 154 S CA 1.517 59.700 58.200 -0.028 0.000 0.983 154 S CB -0.294 62.858 63.200 -0.081 0.000 0.803 154 S HN 0.676 nan 8.310 nan 0.000 0.480 155 S N 1.632 117.325 115.700 -0.011 0.000 2.387 155 S HA -0.121 4.349 4.470 -0.000 0.000 0.230 155 S C 2.182 176.771 174.600 -0.018 0.000 1.035 155 S CA 1.411 59.600 58.200 -0.018 0.000 1.014 155 S CB -0.331 62.868 63.200 -0.001 0.000 0.836 155 S HN 0.544 nan 8.310 nan 0.000 0.466 156 S N 1.154 116.856 115.700 0.003 0.000 2.357 156 S HA 0.070 4.540 4.470 -0.000 0.000 0.221 156 S C 1.811 176.406 174.600 -0.008 0.000 1.031 156 S CA 0.900 59.101 58.200 0.001 0.000 0.982 156 S CB -0.328 62.887 63.200 0.025 0.000 0.853 156 S HN 0.407 nan 8.310 nan 0.000 0.458 157 I N 2.090 122.665 120.570 0.009 0.000 2.179 157 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 157 I C 2.726 178.838 176.117 -0.009 0.000 1.088 157 I CA 1.073 62.394 61.300 0.034 0.000 1.357 157 I CB -0.591 37.439 38.000 0.051 0.000 1.051 157 I HN 0.246 nan 8.210 nan 0.000 0.409 158 A N 1.239 124.022 122.820 -0.062 0.000 1.915 158 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 158 A C 2.285 179.816 177.584 -0.089 0.000 1.198 158 A CA 1.893 53.867 52.037 -0.105 0.000 0.647 158 A CB -0.847 18.088 19.000 -0.109 0.000 0.825 158 A HN 0.332 nan 8.150 nan 0.000 0.456 159 I N -0.230 120.303 120.570 -0.062 0.000 2.069 159 I HA -0.317 3.853 4.170 -0.000 0.000 0.237 159 I C 3.024 179.105 176.117 -0.059 0.000 1.053 159 I CA 1.722 62.986 61.300 -0.060 0.000 1.311 159 I CB -1.678 36.292 38.000 -0.049 0.000 1.030 159 I HN 0.404 nan 8.210 nan 0.000 0.398 160 A N 0.291 123.091 122.820 -0.033 0.000 1.883 160 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 160 A C 2.518 180.160 177.584 0.096 0.000 1.186 160 A CA 2.260 54.299 52.037 0.003 0.000 0.624 160 A CB -1.116 17.852 19.000 -0.053 0.000 0.822 160 A HN 0.282 nan 8.150 nan 0.000 0.444 161 V N 1.095 121.038 119.914 0.049 0.000 2.332 161 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 161 V C 2.989 178.962 176.094 -0.201 0.000 1.055 161 V CA 2.444 64.610 62.300 -0.223 0.000 1.038 161 V CB -1.040 30.477 31.823 -0.511 0.000 0.651 161 V HN 0.832 nan 8.190 nan 0.000 0.450 162 S N 0.725 116.335 115.700 -0.149 0.000 2.399 162 S HA -0.248 4.222 4.470 -0.000 0.000 0.231 162 S C 1.786 176.317 174.600 -0.115 0.000 1.022 162 S CA 1.773 59.897 58.200 -0.127 0.000 0.983 162 S CB -0.772 62.363 63.200 -0.109 0.000 0.803 162 S HN 0.649 nan 8.310 nan 0.000 0.480 163 N N 2.589 121.209 118.700 -0.132 0.000 2.080 163 N HA 0.004 4.743 4.740 -0.000 0.000 0.189 163 N C 1.889 177.225 175.510 -0.291 0.000 1.036 163 N CA 1.695 54.600 53.050 -0.242 0.000 0.846 163 N CB -0.835 37.503 38.487 -0.249 0.000 1.015 163 N HN 0.450 nan 8.380 nan 0.000 0.423 164 A N 0.395 123.161 122.820 -0.089 0.000 1.892 164 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 164 A C 2.075 179.733 177.584 0.123 0.000 1.188 164 A CA 1.333 53.426 52.037 0.094 0.000 0.631 164 A CB -1.048 18.169 19.000 0.362 0.000 0.822 164 A HN 0.351 nan 8.150 nan 0.000 0.447 165 L N -0.594 120.671 121.223 0.070 0.000 2.127 165 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 165 L C 2.870 179.774 176.870 0.056 0.000 1.089 165 L CA 1.902 56.778 54.840 0.060 0.000 0.757 165 L CB -0.981 41.067 42.059 -0.019 0.000 0.899 165 L HN 0.439 nan 8.230 nan 0.000 0.434 166 A N -2.443 120.389 122.820 0.021 0.000 1.970 166 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 166 A C 2.019 179.715 177.584 0.188 0.000 1.170 166 A CA 0.660 52.729 52.037 0.055 0.000 0.645 166 A CB -0.605 18.394 19.000 -0.003 0.000 0.816 166 A HN 0.362 nan 8.150 nan 0.000 0.447 167 Y N 0.422 120.749 120.300 0.045 0.000 2.439 167 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 167 Y C 2.390 178.317 175.900 0.044 0.000 1.130 167 Y CA 0.740 58.866 58.100 0.044 0.000 1.254 167 Y CB -0.269 38.224 38.460 0.055 0.000 1.000 167 Y HN 0.336 nan 8.280 nan 0.000 0.554 168 E N 0.140 120.466 120.200 0.210 0.000 2.033 168 E HA -0.173 4.177 4.350 -0.000 0.000 0.189 168 E C 2.128 178.785 176.600 0.094 0.000 0.979 168 E CA 1.043 57.522 56.400 0.132 0.000 0.802 168 E CB -0.165 29.609 29.700 0.122 0.000 0.763 168 E HN 0.457 nan 8.360 nan 0.000 0.449 169 E N 1.002 121.254 120.200 0.086 0.000 2.160 169 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 169 E C 2.144 178.779 176.600 0.058 0.000 0.991 169 E CA 0.924 57.360 56.400 0.060 0.000 0.810 169 E CB -0.315 29.414 29.700 0.048 0.000 0.742 169 E HN 0.167 nan 8.360 nan 0.000 0.466 170 L N -0.172 121.099 121.223 0.080 0.000 2.072 170 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 170 L C 2.797 179.690 176.870 0.038 0.000 1.079 170 L CA 1.431 56.308 54.840 0.062 0.000 0.752 170 L CB -0.379 41.729 42.059 0.083 0.000 0.906 170 L HN 0.165 nan 8.230 nan 0.000 0.436 171 R N 0.489 121.016 120.500 0.044 0.000 2.103 171 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 171 R C 1.691 178.005 176.300 0.022 0.000 1.142 171 R CA 1.696 57.811 56.100 0.025 0.000 0.960 171 R CB -0.100 30.221 30.300 0.033 0.000 0.858 171 R HN 0.275 nan 8.270 nan 0.000 0.439 172 Q N -0.870 118.947 119.800 0.030 0.000 2.222 172 Q HA 0.175 4.515 4.340 -0.000 0.000 0.206 172 Q C 0.875 176.886 176.000 0.019 0.000 0.877 172 Q CA 0.009 55.825 55.803 0.023 0.000 0.958 172 Q CB 0.923 29.676 28.738 0.025 0.000 1.075 172 Q HN 0.119 nan 8.270 nan 0.000 0.483 173 R N 0.548 121.060 120.500 0.019 0.000 2.254 173 R HA 0.148 4.488 4.340 -0.000 0.000 0.193 173 R C -0.333 175.973 176.300 0.011 0.000 0.929 173 R CA 0.708 56.817 56.100 0.015 0.000 1.038 173 R CB 0.605 30.916 30.300 0.018 0.000 1.009 173 R HN 0.389 nan 8.270 nan 0.000 0.512 174 E N 0.000 120.206 120.200 0.010 0.000 2.725 174 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 174 E CA 0.000 56.403 56.400 0.005 0.000 0.976 174 E CB 0.000 29.702 29.700 0.003 0.000 0.812 174 E HN 0.000 nan 8.360 nan 0.000 0.440