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 2iy4_1_T DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYQQG IELTDKEGDN VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.117 176.094 0.038 0.000 1.182 7 V CA 0.000 62.325 62.300 0.042 0.000 1.235 7 V CB 0.000 31.856 31.823 0.055 0.000 1.184 8 D N 0.677 121.110 120.400 0.055 0.000 2.781 8 D HA 0.513 5.153 4.640 0.001 0.000 0.295 8 D C 0.797 177.148 176.300 0.083 0.000 1.143 8 D CA 0.357 54.384 54.000 0.045 0.000 1.076 8 D CB 1.133 41.950 40.800 0.028 0.000 1.444 8 D HN 0.459 nan 8.370 nan 0.000 0.567 9 T N -0.085 114.504 114.554 0.059 0.000 2.684 9 T HA -0.135 4.215 4.350 0.001 0.000 0.267 9 T C 1.578 176.360 174.700 0.137 0.000 1.036 9 T CA 1.718 63.873 62.100 0.091 0.000 1.148 9 T CB -0.242 68.646 68.868 0.034 0.000 0.863 9 T HN 0.372 nan 8.240 nan 0.000 0.436 10 K N 0.955 121.400 120.400 0.074 0.000 2.044 10 K HA -0.154 4.166 4.320 0.001 0.000 0.210 10 K C 2.454 179.086 176.600 0.053 0.000 1.049 10 K CA 1.595 57.908 56.287 0.044 0.000 0.927 10 K CB -0.188 32.316 32.500 0.008 0.000 0.713 10 K HN 0.477 nan 8.250 nan 0.000 0.443 11 E N -0.030 120.217 120.200 0.079 0.000 2.110 11 E HA -0.188 4.162 4.350 0.001 0.000 0.193 11 E C 1.855 178.550 176.600 0.159 0.000 0.988 11 E CA 0.929 57.388 56.400 0.098 0.000 0.804 11 E CB -0.153 29.604 29.700 0.095 0.000 0.745 11 E HN 0.222 nan 8.360 nan 0.000 0.458 12 F N 1.253 121.241 119.950 0.062 0.000 2.075 12 F HA -0.222 4.305 4.527 0.000 0.000 0.297 12 F C 1.900 177.775 175.800 0.125 0.000 1.113 12 F CA 1.078 59.135 58.000 0.095 0.000 1.218 12 F CB -0.142 38.887 39.000 0.048 0.000 0.984 12 F HN -0.049 nan 8.300 nan 0.000 0.472 13 L N 0.820 122.093 121.223 0.083 0.000 2.042 13 L HA -0.254 4.087 4.340 0.001 0.000 0.210 13 L C 2.251 179.091 176.870 -0.049 0.000 1.076 13 L CA 1.651 56.481 54.840 -0.017 0.000 0.749 13 L CB -1.728 40.370 42.059 0.066 0.000 0.893 13 L HN 0.205 nan 8.230 nan 0.000 0.432 14 N N -1.352 117.339 118.700 -0.014 0.000 2.166 14 N HA -0.228 4.513 4.740 0.001 0.000 0.186 14 N C 2.023 177.677 175.510 0.240 0.000 1.019 14 N CA 1.130 54.167 53.050 -0.022 0.000 0.856 14 N CB -0.202 38.107 38.487 -0.296 0.000 0.993 14 N HN 0.494 nan 8.380 nan 0.000 0.426 15 H N -0.087 119.037 119.070 0.090 0.000 2.353 15 H HA -0.071 4.485 4.556 0.001 0.000 0.300 15 H C 1.090 176.401 175.328 -0.028 0.000 1.090 15 H CA 1.283 57.376 56.048 0.075 0.000 1.327 15 H CB 0.488 30.219 29.762 -0.051 0.000 1.383 15 H HN 0.227 nan 8.280 nan 0.000 0.508 16 Q N 0.326 120.002 119.800 -0.207 0.000 2.172 16 Q HA -0.058 4.282 4.340 0.001 0.000 0.200 16 Q C 2.727 178.672 176.000 -0.092 0.000 0.964 16 Q CA 0.618 56.303 55.803 -0.198 0.000 0.855 16 Q CB -0.423 28.179 28.738 -0.228 0.000 0.918 16 Q HN 0.354 nan 8.270 nan 0.000 0.444 17 V N 1.450 121.351 119.914 -0.022 0.000 2.287 17 V HA -0.301 3.820 4.120 0.001 0.000 0.248 17 V C 2.385 178.418 176.094 -0.102 0.000 1.053 17 V CA 1.935 64.234 62.300 -0.001 0.000 1.027 17 V CB -1.241 30.657 31.823 0.124 0.000 0.646 17 V HN 0.335 nan 8.190 nan 0.000 0.447 18 A N 0.413 123.271 122.820 0.063 0.000 1.851 18 A HA -0.283 4.037 4.320 0.001 0.000 0.216 18 A C 2.088 179.545 177.584 -0.210 0.000 1.195 18 A CA 2.340 54.370 52.037 -0.011 0.000 0.622 18 A CB -0.872 18.172 19.000 0.072 0.000 0.831 18 A HN 0.574 nan 8.150 nan 0.000 0.444 19 N N -0.168 118.385 118.700 -0.245 0.000 2.061 19 N HA -0.135 4.605 4.740 0.001 0.000 0.193 19 N C 1.446 176.860 175.510 -0.160 0.000 1.030 19 N CA 1.308 54.219 53.050 -0.233 0.000 0.856 19 N CB -0.491 37.836 38.487 -0.266 0.000 1.023 19 N HN 0.287 nan 8.380 nan 0.000 0.424 20 L N 1.565 122.704 121.223 -0.139 0.000 2.141 20 L HA -0.015 4.326 4.340 0.001 0.000 0.209 20 L C 1.788 178.550 176.870 -0.180 0.000 1.094 20 L CA 1.230 56.023 54.840 -0.078 0.000 0.763 20 L CB -1.180 40.851 42.059 -0.046 0.000 0.908 20 L HN 0.264 nan 8.230 nan 0.000 0.437 21 N N -0.644 117.844 118.700 -0.353 0.000 2.216 21 N HA -0.104 4.636 4.740 0.001 0.000 0.183 21 N C 1.822 177.193 175.510 -0.232 0.000 1.017 21 N CA 1.237 54.016 53.050 -0.453 0.000 0.861 21 N CB 0.296 38.107 38.487 -1.127 0.000 0.986 21 N HN 0.187 nan 8.380 nan 0.000 0.428 22 V N 1.250 121.069 119.914 -0.159 0.000 2.307 22 V HA -0.183 3.937 4.120 0.001 0.000 0.245 22 V C 2.096 178.188 176.094 -0.003 0.000 1.045 22 V CA 1.189 63.459 62.300 -0.050 0.000 1.024 22 V CB -0.735 31.066 31.823 -0.036 0.000 0.651 22 V HN 0.136 nan 8.190 nan 0.000 0.449 23 F N 1.571 121.389 119.950 -0.219 0.000 2.069 23 F HA -0.218 4.309 4.527 0.001 0.000 0.298 23 F C 2.592 178.232 175.800 -0.266 0.000 1.113 23 F CA 2.237 60.074 58.000 -0.272 0.000 1.214 23 F CB -1.100 37.680 39.000 -0.367 0.000 0.978 23 F HN 0.101 nan 8.300 nan 0.000 0.474 24 T N 0.112 114.470 114.554 -0.327 0.000 2.653 24 T HA -0.203 4.147 4.350 0.001 0.000 0.268 24 T C 2.198 176.777 174.700 -0.202 0.000 1.035 24 T CA 2.066 63.908 62.100 -0.430 0.000 1.154 24 T CB -0.611 67.995 68.868 -0.437 0.000 0.862 24 T HN 0.113 nan 8.240 nan 0.000 0.441 25 V N 1.181 121.044 119.914 -0.086 0.000 2.427 25 V HA -0.102 4.019 4.120 0.001 0.000 0.248 25 V C 2.446 178.495 176.094 -0.075 0.000 1.051 25 V CA 1.710 64.006 62.300 -0.007 0.000 1.048 25 V CB -0.524 31.337 31.823 0.062 0.000 0.666 25 V HN 0.468 nan 8.190 nan 0.000 0.456 26 K N 0.169 120.520 120.400 -0.081 0.000 2.063 26 K HA -0.197 4.123 4.320 0.001 0.000 0.208 26 K C 2.071 178.559 176.600 -0.186 0.000 1.048 26 K CA 1.825 58.068 56.287 -0.073 0.000 0.928 26 K CB -0.252 32.257 32.500 0.015 0.000 0.713 26 K HN 0.436 nan 8.250 nan 0.000 0.442 27 I N 0.331 120.684 120.570 -0.362 0.000 2.226 27 I HA -0.284 3.886 4.170 0.001 0.000 0.245 27 I C 2.353 178.237 176.117 -0.387 0.000 1.100 27 I CA 1.045 62.082 61.300 -0.438 0.000 1.374 27 I CB -0.407 37.236 38.000 -0.594 0.000 1.057 27 I HN 0.277 nan 8.210 nan 0.000 0.413 28 H N 0.512 119.268 119.070 -0.524 0.000 2.352 28 H HA -0.223 4.333 4.556 0.000 0.000 0.299 28 H C 2.146 176.886 175.328 -0.980 0.000 1.097 28 H CA 1.730 57.172 56.048 -1.009 0.000 1.311 28 H CB -0.340 28.642 29.762 -1.300 0.000 1.377 28 H HN 0.436 nan 8.280 nan 0.000 0.504 29 Q N 0.354 119.958 119.800 -0.327 0.000 2.030 29 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 29 Q C 2.364 178.420 176.000 0.093 0.000 0.986 29 Q CA 1.898 57.732 55.803 0.052 0.000 0.843 29 Q CB -0.164 28.660 28.738 0.143 0.000 0.904 29 Q HN 0.403 nan 8.270 nan 0.000 0.420 30 I N 0.032 120.594 120.570 -0.014 0.000 2.127 30 I HA -0.323 3.848 4.170 0.001 0.000 0.241 30 I C 2.491 178.603 176.117 -0.008 0.000 1.075 30 I CA 1.682 62.980 61.300 -0.005 0.000 1.334 30 I CB -0.499 37.457 38.000 -0.073 0.000 1.040 30 I HN 0.417 nan 8.210 nan 0.000 0.405 31 H N 0.161 119.101 119.070 -0.216 0.000 2.321 31 H HA -0.266 4.290 4.556 0.001 0.000 0.295 31 H C 1.862 177.205 175.328 0.026 0.000 1.102 31 H CA 2.319 58.225 56.048 -0.235 0.000 1.266 31 H CB -0.117 29.371 29.762 -0.456 0.000 1.363 31 H HN 0.322 nan 8.280 nan 0.000 0.492 32 W N -0.744 120.495 121.300 -0.102 0.000 2.443 32 W HA -0.030 4.630 4.660 0.000 0.000 0.296 32 W C 1.621 177.922 176.519 -0.364 0.000 1.202 32 W CA 0.666 57.836 57.345 -0.292 0.000 1.312 32 W CB -1.073 28.126 29.460 -0.436 0.000 1.120 32 W HN 0.299 nan 8.180 nan 0.000 0.536 33 Y N 0.178 120.482 120.300 0.007 0.000 2.478 33 Y HA 0.106 4.656 4.550 0.001 0.000 0.261 33 Y C 1.556 177.406 175.900 -0.083 0.000 1.127 33 Y CA -0.109 57.849 58.100 -0.235 0.000 1.288 33 Y CB -0.669 37.220 38.460 -0.952 0.000 1.084 33 Y HN -0.232 nan 8.280 nan 0.000 0.530 34 M N 0.644 120.339 119.600 0.159 0.000 2.250 34 M HA 0.257 4.737 4.480 0.001 0.000 0.337 34 M C -0.475 175.984 176.300 0.265 0.000 1.161 34 M CA 0.974 56.392 55.300 0.198 0.000 1.088 34 M CB 0.701 33.385 32.600 0.140 0.000 1.639 34 M HN 0.002 nan 8.290 nan 0.000 0.447 35 R N 1.617 122.244 120.500 0.212 0.000 2.774 35 R HA 0.894 5.234 4.340 0.001 0.000 0.272 35 R C -0.552 175.844 176.300 0.159 0.000 1.000 35 R CA -0.403 55.782 56.100 0.142 0.000 0.906 35 R CB 2.396 32.742 30.300 0.076 0.000 1.227 35 R HN 1.140 nan 8.270 nan 0.000 0.468 36 G N -0.232 108.645 108.800 0.129 0.000 2.408 36 G HA2 -0.157 3.803 3.960 0.001 0.000 0.682 36 G HA3 -0.157 3.803 3.960 0.001 0.000 0.682 36 G C 0.036 175.099 174.900 0.271 0.000 1.303 36 G CA -0.641 44.562 45.100 0.172 0.000 0.966 36 G HN 0.827 nan 8.290 nan 0.000 0.560 37 H N 0.060 119.198 119.070 0.114 0.000 2.457 37 H HA -0.083 4.474 4.556 0.001 0.000 0.297 37 H C 2.068 177.506 175.328 0.182 0.000 1.092 37 H CA 1.538 57.664 56.048 0.130 0.000 1.309 37 H CB 0.268 30.092 29.762 0.103 0.000 1.382 37 H HN 0.408 nan 8.280 nan 0.000 0.535 38 N N 0.354 119.247 118.700 0.322 0.000 2.313 38 N HA -0.010 4.730 4.740 0.001 0.000 0.207 38 N C 0.958 176.596 175.510 0.214 0.000 1.141 38 N CA -0.233 52.991 53.050 0.290 0.000 0.830 38 N CB -0.012 38.709 38.487 0.391 0.000 1.008 38 N HN 0.232 nan 8.380 nan 0.000 0.481 39 F N 0.866 120.828 119.950 0.020 0.000 2.063 39 F HA -0.272 4.255 4.527 0.001 0.000 0.298 39 F C 1.378 177.107 175.800 -0.118 0.000 1.109 39 F CA 1.714 59.630 58.000 -0.140 0.000 1.212 39 F CB -0.162 38.604 39.000 -0.391 0.000 0.973 39 F HN -0.012 nan 8.300 nan 0.000 0.480 40 F N 0.196 120.229 119.950 0.139 0.000 2.134 40 F HA -0.151 4.377 4.527 0.000 0.000 0.299 40 F C 2.962 178.746 175.800 -0.027 0.000 1.097 40 F CA 1.866 59.888 58.000 0.037 0.000 1.264 40 F CB -1.464 37.623 39.000 0.144 0.000 1.001 40 F HN 0.127 nan 8.300 nan 0.000 0.479 41 T N -1.017 113.648 114.554 0.185 0.000 2.942 41 T HA -0.075 4.275 4.350 0.001 0.000 0.265 41 T C 1.937 176.654 174.700 0.029 0.000 1.062 41 T CA 0.907 63.070 62.100 0.106 0.000 1.139 41 T CB -0.269 68.663 68.868 0.107 0.000 0.883 41 T HN 0.021 nan 8.240 nan 0.000 0.468 42 L N 0.688 121.903 121.223 -0.013 0.000 2.240 42 L HA 0.214 4.555 4.340 0.001 0.000 0.211 42 L C 2.290 179.103 176.870 -0.096 0.000 1.106 42 L CA 1.496 56.297 54.840 -0.065 0.000 0.793 42 L CB -1.258 40.743 42.059 -0.096 0.000 0.927 42 L HN 0.491 nan 8.230 nan 0.000 0.446 43 H N -0.595 118.266 119.070 -0.347 0.000 2.353 43 H HA -0.128 4.428 4.556 0.001 0.000 0.300 43 H C 2.213 177.515 175.328 -0.044 0.000 1.090 43 H CA 1.879 57.699 56.048 -0.381 0.000 1.327 43 H CB 0.369 29.569 29.762 -0.938 0.000 1.383 43 H HN 0.225 nan 8.280 nan 0.000 0.508 44 E N 0.233 120.432 120.200 -0.002 0.000 2.072 44 E HA -0.144 4.206 4.350 0.001 0.000 0.190 44 E C 2.115 178.692 176.600 -0.038 0.000 0.982 44 E CA 0.765 57.167 56.400 0.003 0.000 0.803 44 E CB 0.034 29.771 29.700 0.062 0.000 0.755 44 E HN 0.230 nan 8.360 nan 0.000 0.453 45 K N 0.265 120.652 120.400 -0.022 0.000 2.103 45 K HA -0.110 4.211 4.320 0.001 0.000 0.207 45 K C 2.011 178.592 176.600 -0.032 0.000 1.048 45 K CA 1.079 57.364 56.287 -0.003 0.000 0.930 45 K CB -0.108 32.409 32.500 0.028 0.000 0.716 45 K HN 0.040 nan 8.250 nan 0.000 0.444 46 M N 0.938 120.484 119.600 -0.090 0.000 2.159 46 M HA -0.136 4.344 4.480 0.001 0.000 0.263 46 M C 1.337 177.468 176.300 -0.283 0.000 1.063 46 M CA 1.566 56.754 55.300 -0.186 0.000 1.110 46 M CB -0.950 31.552 32.600 -0.163 0.000 1.374 46 M HN 0.119 nan 8.290 nan 0.000 0.411 47 D N 0.730 120.941 120.400 -0.316 0.000 2.144 47 D HA -0.144 4.497 4.640 0.001 0.000 0.199 47 D C 1.560 177.780 176.300 -0.132 0.000 0.984 47 D CA 1.085 54.902 54.000 -0.305 0.000 0.834 47 D CB -0.195 40.445 40.800 -0.267 0.000 0.955 47 D HN 0.313 nan 8.370 nan 0.000 0.465 48 D N 0.005 120.353 120.400 -0.087 0.000 2.117 48 D HA -0.109 4.531 4.640 0.001 0.000 0.197 48 D C 2.183 178.454 176.300 -0.048 0.000 0.987 48 D CA 0.345 54.320 54.000 -0.041 0.000 0.829 48 D CB -0.266 40.532 40.800 -0.003 0.000 0.961 48 D HN 0.136 nan 8.370 nan 0.000 0.460 49 L N -0.054 121.131 121.223 -0.064 0.000 2.046 49 L HA -0.160 4.180 4.340 0.001 0.000 0.208 49 L C 2.269 179.096 176.870 -0.072 0.000 1.077 49 L CA 1.218 56.029 54.840 -0.048 0.000 0.747 49 L CB -0.769 41.198 42.059 -0.154 0.000 0.896 49 L HN 0.075 nan 8.230 nan 0.000 0.432 50 Y N -0.431 119.685 120.300 -0.306 0.000 2.145 50 Y HA -0.282 4.269 4.550 0.000 0.000 0.286 50 Y C 2.680 178.421 175.900 -0.263 0.000 1.145 50 Y CA 1.914 59.776 58.100 -0.396 0.000 1.148 50 Y CB -0.188 37.922 38.460 -0.584 0.000 0.981 50 Y HN 0.144 nan 8.280 nan 0.000 0.507 51 S N -0.086 115.549 115.700 -0.108 0.000 2.356 51 S HA -0.238 4.232 4.470 0.001 0.000 0.223 51 S C 1.952 176.430 174.600 -0.203 0.000 1.032 51 S CA 1.483 59.606 58.200 -0.129 0.000 1.005 51 S CB -0.436 62.731 63.200 -0.055 0.000 0.867 51 S HN 0.603 nan 8.310 nan 0.000 0.449 52 E N 0.194 120.270 120.200 -0.208 0.000 2.051 52 E HA -0.143 4.208 4.350 0.001 0.000 0.192 52 E C 1.614 177.928 176.600 -0.477 0.000 0.991 52 E CA 1.138 57.346 56.400 -0.321 0.000 0.799 52 E CB -0.155 29.338 29.700 -0.345 0.000 0.748 52 E HN 0.520 nan 8.360 nan 0.000 0.449 53 F N 0.310 120.091 119.950 -0.282 0.000 2.259 53 F HA 0.053 4.580 4.527 0.001 0.000 0.298 53 F C 2.352 177.935 175.800 -0.361 0.000 1.088 53 F CA 1.009 58.828 58.000 -0.301 0.000 1.358 53 F CB -0.660 38.179 39.000 -0.267 0.000 1.040 53 F HN 0.139 nan 8.300 nan 0.000 0.505 54 G N -0.325 108.271 108.800 -0.341 0.000 2.440 54 G HA2 -0.320 3.640 3.960 0.001 0.000 0.218 54 G HA3 -0.320 3.640 3.960 0.001 0.000 0.218 54 G C 1.521 176.285 174.900 -0.227 0.000 1.154 54 G CA 1.145 46.031 45.100 -0.357 0.000 0.767 54 G HN 0.315 nan 8.290 nan 0.000 0.552 55 E N 0.615 120.684 120.200 -0.219 0.000 2.077 55 E HA -0.115 4.235 4.350 0.001 0.000 0.193 55 E C 2.519 179.010 176.600 -0.182 0.000 0.989 55 E CA 1.388 57.691 56.400 -0.162 0.000 0.800 55 E CB -0.418 29.195 29.700 -0.144 0.000 0.746 55 E HN 0.562 nan 8.360 nan 0.000 0.452 56 Q N -0.351 119.247 119.800 -0.337 0.000 2.077 56 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 56 Q C 2.266 178.131 176.000 -0.226 0.000 0.989 56 Q CA 1.930 57.405 55.803 -0.547 0.000 0.853 56 Q CB -0.346 27.945 28.738 -0.744 0.000 0.907 56 Q HN 0.442 nan 8.270 nan 0.000 0.418 57 M N 0.927 120.438 119.600 -0.147 0.000 2.080 57 M HA -0.213 4.268 4.480 0.001 0.000 0.260 57 M C 0.812 177.088 176.300 -0.039 0.000 1.068 57 M CA 1.835 57.085 55.300 -0.082 0.000 1.109 57 M CB -0.231 32.294 32.600 -0.126 0.000 1.342 57 M HN 0.100 nan 8.290 nan 0.000 0.405 58 D N 0.330 120.703 120.400 -0.045 0.000 2.144 58 D HA -0.149 4.491 4.640 0.001 0.000 0.200 58 D C 1.840 178.158 176.300 0.030 0.000 0.978 58 D CA 1.359 55.355 54.000 -0.007 0.000 0.833 58 D CB -0.432 40.359 40.800 -0.015 0.000 0.961 58 D HN 0.576 nan 8.370 nan 0.000 0.470 59 E N 0.282 120.517 120.200 0.058 0.000 2.106 59 E HA -0.079 4.271 4.350 0.001 0.000 0.192 59 E C 2.256 178.943 176.600 0.146 0.000 0.984 59 E CA 0.327 56.804 56.400 0.129 0.000 0.806 59 E CB 0.233 30.088 29.700 0.257 0.000 0.750 59 E HN 0.055 nan 8.360 nan 0.000 0.458 60 V N 1.327 121.336 119.914 0.158 0.000 2.307 60 V HA -0.261 3.859 4.120 0.001 0.000 0.245 60 V C 2.330 178.462 176.094 0.063 0.000 1.045 60 V CA 1.844 64.222 62.300 0.129 0.000 1.024 60 V CB -0.654 31.239 31.823 0.117 0.000 0.651 60 V HN 0.309 nan 8.190 nan 0.000 0.449 61 A N -0.441 122.407 122.820 0.047 0.000 1.908 61 A HA -0.256 4.064 4.320 0.001 0.000 0.218 61 A C 2.178 179.779 177.584 0.028 0.000 1.181 61 A CA 2.002 54.060 52.037 0.035 0.000 0.627 61 A CB -0.456 18.569 19.000 0.041 0.000 0.818 61 A HN 0.633 nan 8.150 nan 0.000 0.445 62 E N -1.223 118.997 120.200 0.033 0.000 2.152 62 E HA -0.157 4.193 4.350 0.001 0.000 0.192 62 E C 2.279 178.892 176.600 0.022 0.000 0.983 62 E CA 0.865 57.281 56.400 0.026 0.000 0.818 62 E CB -0.081 29.636 29.700 0.029 0.000 0.758 62 E HN 0.429 nan 8.360 nan 0.000 0.467 63 R N 1.356 121.873 120.500 0.029 0.000 2.081 63 R HA -0.135 4.205 4.340 0.001 0.000 0.235 63 R C 2.153 178.460 176.300 0.012 0.000 1.131 63 R CA 0.951 57.062 56.100 0.017 0.000 0.960 63 R CB -0.819 29.492 30.300 0.019 0.000 0.856 63 R HN 0.164 nan 8.270 nan 0.000 0.436 64 L N -0.064 121.168 121.223 0.015 0.000 2.012 64 L HA -0.138 4.203 4.340 0.001 0.000 0.210 64 L C 1.818 178.684 176.870 -0.006 0.000 1.073 64 L CA 1.684 56.525 54.840 0.002 0.000 0.748 64 L CB -0.802 41.251 42.059 -0.010 0.000 0.891 64 L HN 0.230 nan 8.230 nan 0.000 0.431 65 L N -0.015 121.206 121.223 -0.002 0.000 1.989 65 L HA -0.178 4.162 4.340 0.001 0.000 0.211 65 L C 2.708 179.577 176.870 -0.003 0.000 1.071 65 L CA 2.194 57.032 54.840 -0.003 0.000 0.749 65 L CB -1.923 40.138 42.059 0.003 0.000 0.890 65 L HN 0.423 nan 8.230 nan 0.000 0.431 66 A N -0.355 122.465 122.820 0.000 0.000 2.070 66 A HA -0.137 4.183 4.320 0.001 0.000 0.220 66 A C 1.928 179.509 177.584 -0.004 0.000 1.159 66 A CA 1.505 53.541 52.037 -0.001 0.000 0.656 66 A CB -0.786 18.214 19.000 -0.001 0.000 0.800 66 A HN 0.604 nan 8.150 nan 0.000 0.453 67 I N -5.087 115.481 120.570 -0.004 0.000 3.875 67 I HA 0.487 4.657 4.170 0.001 0.000 0.329 67 I C 1.054 177.167 176.117 -0.006 0.000 1.295 67 I CA 0.533 61.830 61.300 -0.005 0.000 1.129 67 I CB -0.200 37.798 38.000 -0.003 0.000 1.008 67 I HN 0.295 nan 8.210 nan 0.000 0.413 68 G N 1.089 109.884 108.800 -0.008 0.000 2.141 68 G HA2 -0.189 3.771 3.960 0.001 0.000 0.242 68 G HA3 -0.189 3.771 3.960 0.001 0.000 0.242 68 G C 0.457 175.347 174.900 -0.016 0.000 0.982 68 G CA -0.193 44.901 45.100 -0.010 0.000 0.662 68 G HN 0.831 nan 8.290 nan 0.000 0.527 69 G N -0.825 107.963 108.800 -0.021 0.000 2.543 69 G HA2 0.617 4.577 3.960 0.001 0.000 0.290 69 G HA3 0.617 4.577 3.960 0.001 0.000 0.290 69 G C -0.122 174.748 174.900 -0.050 0.000 1.310 69 G CA 0.374 45.451 45.100 -0.038 0.000 1.025 69 G HN 0.934 nan 8.290 nan 0.000 0.502 70 S N 1.844 117.492 115.700 -0.086 0.000 2.746 70 S HA 0.434 4.904 4.470 0.001 0.000 0.273 70 S C -2.628 171.868 174.600 -0.172 0.000 1.172 70 S CA -0.606 57.538 58.200 -0.094 0.000 1.116 70 S CB 2.106 65.260 63.200 -0.078 0.000 1.057 70 S HN 0.568 nan 8.310 nan 0.000 0.483 71 P HA 0.308 nan 4.420 nan 0.000 0.275 71 P C -0.587 176.655 177.300 -0.096 0.000 1.228 71 P CA -0.494 62.519 63.100 -0.145 0.000 0.786 71 P CB 0.320 32.018 31.700 -0.004 0.000 0.927 72 F N 0.862 120.878 119.950 0.110 0.000 2.602 72 F HA 0.097 4.625 4.527 0.001 0.000 0.367 72 F C 1.669 177.529 175.800 0.100 0.000 1.126 72 F CA 0.835 58.879 58.000 0.073 0.000 1.321 72 F CB -0.261 38.828 39.000 0.148 0.000 1.094 72 F HN 0.360 nan 8.300 nan 0.000 0.594 73 S N -1.437 114.293 115.700 0.051 0.000 3.101 73 S HA 0.242 4.712 4.470 0.001 0.000 0.252 73 S C -0.211 174.262 174.600 -0.213 0.000 0.920 73 S CA -0.016 58.194 58.200 0.018 0.000 1.158 73 S CB -0.425 62.819 63.200 0.073 0.000 1.125 73 S HN 0.749 nan 8.310 nan 0.000 0.608 74 T N -1.077 113.105 114.554 -0.619 0.000 2.903 74 T HA 0.694 5.044 4.350 0.001 0.000 0.299 74 T C 0.639 174.787 174.700 -0.920 0.000 1.093 74 T CA -0.820 60.969 62.100 -0.518 0.000 1.002 74 T CB 1.113 69.820 68.868 -0.268 0.000 1.127 74 T HN -0.093 nan 8.240 nan 0.000 0.488 75 L N 1.337 122.337 121.223 -0.372 0.000 2.042 75 L HA 0.056 4.396 4.340 0.001 0.000 0.210 75 L C 2.780 179.558 176.870 -0.154 0.000 1.076 75 L CA 1.802 56.576 54.840 -0.110 0.000 0.749 75 L CB -0.778 41.322 42.059 0.067 0.000 0.893 75 L HN 0.871 nan 8.230 nan 0.000 0.432 76 K N 0.006 120.299 120.400 -0.178 0.000 2.009 76 K HA -0.238 4.082 4.320 0.001 0.000 0.210 76 K C 2.020 178.499 176.600 -0.202 0.000 1.049 76 K CA 1.885 58.089 56.287 -0.138 0.000 0.929 76 K CB -0.090 32.344 32.500 -0.110 0.000 0.714 76 K HN 0.368 nan 8.250 nan 0.000 0.440 77 E N -0.492 119.513 120.200 -0.325 0.000 2.110 77 E HA -0.175 4.175 4.350 0.001 0.000 0.193 77 E C 1.931 178.250 176.600 -0.468 0.000 0.988 77 E CA 1.325 57.462 56.400 -0.440 0.000 0.804 77 E CB -0.135 29.334 29.700 -0.384 0.000 0.745 77 E HN 0.270 nan 8.360 nan 0.000 0.458 78 F N 0.646 120.466 119.950 -0.217 0.000 2.102 78 F HA -0.150 4.378 4.527 0.001 0.000 0.298 78 F C 2.164 177.861 175.800 -0.171 0.000 1.105 78 F CA 0.855 58.747 58.000 -0.181 0.000 1.239 78 F CB -0.908 38.052 39.000 -0.066 0.000 0.991 78 F HN 0.004 nan 8.300 nan 0.000 0.474 79 L N -0.320 120.934 121.223 0.051 0.000 2.083 79 L HA -0.199 4.141 4.340 0.001 0.000 0.209 79 L C 2.297 179.141 176.870 -0.044 0.000 1.083 79 L CA 1.399 56.243 54.840 0.006 0.000 0.752 79 L CB -0.624 41.440 42.059 0.009 0.000 0.899 79 L HN 0.167 nan 8.230 nan 0.000 0.433 80 E N -0.136 120.003 120.200 -0.102 0.000 2.265 80 E HA -0.182 4.168 4.350 0.001 0.000 0.196 80 E C 1.292 177.826 176.600 -0.110 0.000 0.996 80 E CA 1.183 57.517 56.400 -0.110 0.000 0.832 80 E CB 0.094 29.705 29.700 -0.149 0.000 0.756 80 E HN 0.548 nan 8.360 nan 0.000 0.491 81 N N -0.810 117.795 118.700 -0.158 0.000 2.317 81 N HA 0.134 4.875 4.740 0.001 0.000 0.199 81 N C -0.406 175.133 175.510 0.049 0.000 1.145 81 N CA 0.105 53.103 53.050 -0.087 0.000 0.882 81 N CB 0.858 39.138 38.487 -0.345 0.000 1.113 81 N HN -0.042 nan 8.380 nan 0.000 0.486 82 A N 0.596 123.392 122.820 -0.041 0.000 2.440 82 A HA 0.312 4.632 4.320 0.001 0.000 0.251 82 A C 1.190 178.773 177.584 -0.001 0.000 1.089 82 A CA -0.130 51.842 52.037 -0.108 0.000 0.779 82 A CB 0.218 19.158 19.000 -0.100 0.000 1.022 82 A HN 0.319 nan 8.150 nan 0.000 0.492 83 S N 1.759 117.465 115.700 0.011 0.000 2.478 83 S HA 0.042 4.512 4.470 0.001 0.000 0.222 83 S C 0.587 175.177 174.600 -0.017 0.000 1.008 83 S CA 0.404 58.652 58.200 0.079 0.000 0.928 83 S CB -0.499 62.831 63.200 0.217 0.000 0.781 83 S HN 0.485 nan 8.310 nan 0.000 0.518 84 V N 3.099 122.960 119.914 -0.088 0.000 2.617 84 V HA 0.110 4.230 4.120 0.001 0.000 0.304 84 V C 0.343 176.400 176.094 -0.062 0.000 1.040 84 V CA 0.373 62.608 62.300 -0.109 0.000 1.149 84 V CB 0.251 31.980 31.823 -0.157 0.000 0.914 84 V HN 0.487 nan 8.190 nan 0.000 0.487 85 E N 3.993 124.162 120.200 -0.053 0.000 2.222 85 E HA 0.584 4.934 4.350 0.001 0.000 0.272 85 E C -0.501 176.091 176.600 -0.015 0.000 0.982 85 E CA -0.632 55.752 56.400 -0.027 0.000 0.842 85 E CB 1.780 31.466 29.700 -0.023 0.000 1.144 85 E HN 0.878 nan 8.360 nan 0.000 0.397 86 E N 0.188 120.389 120.200 0.001 0.000 2.367 86 E HA 0.789 5.140 4.350 0.001 0.000 0.273 86 E C -1.607 175.004 176.600 0.018 0.000 0.903 86 E CA -1.261 55.149 56.400 0.018 0.000 0.764 86 E CB 1.949 31.669 29.700 0.033 0.000 1.252 86 E HN 0.408 nan 8.360 nan 0.000 0.446 87 A N 2.118 124.954 122.820 0.026 0.000 2.520 87 A HA 0.653 4.973 4.320 0.001 0.000 0.298 87 A C -2.670 174.935 177.584 0.035 0.000 1.051 87 A CA -1.431 50.616 52.037 0.016 0.000 0.690 87 A CB 1.103 20.097 19.000 -0.009 0.000 1.281 87 A HN 0.603 nan 8.150 nan 0.000 0.402 88 P HA 0.145 nan 4.420 nan 0.000 0.272 88 P C -1.169 176.137 177.300 0.009 0.000 1.223 88 P CA 0.112 63.240 63.100 0.047 0.000 0.784 88 P CB 0.339 32.059 31.700 0.033 0.000 0.923 89 Y N 1.650 121.865 120.300 -0.141 0.000 2.556 89 Y HA 0.156 4.707 4.550 0.001 0.000 0.352 89 Y C 1.518 177.257 175.900 -0.268 0.000 1.006 89 Y CA 0.593 58.504 58.100 -0.316 0.000 1.277 89 Y CB 0.444 38.420 38.460 -0.806 0.000 1.136 89 Y HN 0.475 nan 8.280 nan 0.000 0.523 90 T N 0.938 115.266 114.554 -0.376 0.000 3.205 90 T HA 0.166 4.516 4.350 0.001 0.000 0.238 90 T C 0.429 174.945 174.700 -0.307 0.000 0.974 90 T CA -0.288 61.675 62.100 -0.228 0.000 1.246 90 T CB -0.181 68.602 68.868 -0.141 0.000 1.007 90 T HN 0.331 nan 8.240 nan 0.000 0.414 91 K N 3.318 123.491 120.400 -0.379 0.000 2.297 91 K HA 0.354 4.674 4.320 0.001 0.000 0.286 91 K C -2.672 173.656 176.600 -0.455 0.000 1.053 91 K CA -2.218 53.886 56.287 -0.306 0.000 0.940 91 K CB 0.492 32.862 32.500 -0.217 0.000 1.019 91 K HN 0.108 nan 8.250 nan 0.000 0.475 92 P HA -0.051 nan 4.420 nan 0.000 0.262 92 P C -1.136 176.142 177.300 -0.037 0.000 1.182 92 P CA 0.479 63.560 63.100 -0.031 0.000 0.761 92 P CB 0.454 32.186 31.700 0.053 0.000 0.795 93 K N 1.766 122.226 120.400 0.100 0.000 2.259 93 K HA 0.398 4.719 4.320 0.001 0.000 0.249 93 K C 0.095 176.777 176.600 0.137 0.000 0.942 93 K CA -0.699 55.640 56.287 0.086 0.000 0.816 93 K CB 1.539 34.090 32.500 0.085 0.000 1.155 93 K HN 0.293 nan 8.250 nan 0.000 0.428 94 T N 2.139 116.750 114.554 0.095 0.000 2.855 94 T HA -0.036 4.314 4.350 0.001 0.000 0.314 94 T C 1.410 176.191 174.700 0.134 0.000 1.077 94 T CA -0.070 62.093 62.100 0.104 0.000 1.095 94 T CB 0.388 69.303 68.868 0.079 0.000 0.987 94 T HN 0.557 nan 8.240 nan 0.000 0.546 95 M N 1.736 121.430 119.600 0.157 0.000 2.149 95 M HA -0.103 4.377 4.480 0.001 0.000 0.261 95 M C 1.576 178.000 176.300 0.206 0.000 1.064 95 M CA 1.749 57.160 55.300 0.185 0.000 1.102 95 M CB -0.497 32.250 32.600 0.244 0.000 1.369 95 M HN 0.517 nan 8.290 nan 0.000 0.408 96 D N -0.354 120.185 120.400 0.232 0.000 2.117 96 D HA -0.186 4.454 4.640 0.001 0.000 0.197 96 D C 2.042 178.428 176.300 0.143 0.000 0.987 96 D CA 1.379 55.520 54.000 0.235 0.000 0.829 96 D CB -0.312 40.588 40.800 0.166 0.000 0.961 96 D HN 0.560 nan 8.370 nan 0.000 0.460 97 Q N -0.071 119.792 119.800 0.104 0.000 2.050 97 Q HA -0.072 4.268 4.340 0.001 0.000 0.202 97 Q C 2.558 178.592 176.000 0.057 0.000 0.980 97 Q CA 0.684 56.528 55.803 0.068 0.000 0.840 97 Q CB -0.082 28.688 28.738 0.053 0.000 0.898 97 Q HN 0.307 nan 8.270 nan 0.000 0.424 98 L N -0.053 121.214 121.223 0.074 0.000 2.012 98 L HA -0.233 4.107 4.340 0.001 0.000 0.210 98 L C 2.445 179.305 176.870 -0.016 0.000 1.073 98 L CA 0.892 55.762 54.840 0.050 0.000 0.748 98 L CB -0.448 41.655 42.059 0.073 0.000 0.891 98 L HN 0.363 nan 8.230 nan 0.000 0.431 99 M N -0.785 118.806 119.600 -0.015 0.000 2.296 99 M HA -0.163 4.317 4.480 0.001 0.000 0.265 99 M C 2.029 178.307 176.300 -0.037 0.000 1.064 99 M CA 1.456 56.710 55.300 -0.076 0.000 1.109 99 M CB -1.008 31.578 32.600 -0.023 0.000 1.396 99 M HN 0.283 nan 8.290 nan 0.000 0.430 100 E N 0.254 120.467 120.200 0.021 0.000 2.106 100 E HA -0.206 4.145 4.350 0.001 0.000 0.192 100 E C 1.634 178.220 176.600 -0.023 0.000 0.984 100 E CA 1.110 57.520 56.400 0.017 0.000 0.806 100 E CB -0.001 29.721 29.700 0.036 0.000 0.750 100 E HN 0.390 nan 8.360 nan 0.000 0.458 101 D N 0.499 120.882 120.400 -0.029 0.000 2.117 101 D HA -0.145 4.495 4.640 0.001 0.000 0.198 101 D C 1.875 178.126 176.300 -0.081 0.000 0.982 101 D CA 0.509 54.483 54.000 -0.043 0.000 0.828 101 D CB -0.053 40.736 40.800 -0.018 0.000 0.967 101 D HN 0.063 nan 8.370 nan 0.000 0.464 102 L N 0.293 121.445 121.223 -0.117 0.000 1.989 102 L HA -0.144 4.196 4.340 0.001 0.000 0.211 102 L C 2.317 179.057 176.870 -0.218 0.000 1.071 102 L CA 1.260 55.988 54.840 -0.187 0.000 0.749 102 L CB -0.764 41.066 42.059 -0.381 0.000 0.890 102 L HN 0.026 nan 8.230 nan 0.000 0.431 103 V N 0.279 120.088 119.914 -0.174 0.000 2.295 103 V HA -0.215 3.905 4.120 0.001 0.000 0.246 103 V C 2.777 178.807 176.094 -0.105 0.000 1.049 103 V CA 1.714 63.955 62.300 -0.099 0.000 1.024 103 V CB -1.272 30.553 31.823 0.002 0.000 0.648 103 V HN 0.640 nan 8.190 nan 0.000 0.447 104 G N -0.381 108.361 108.800 -0.096 0.000 2.476 104 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 104 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 104 G C 1.682 176.479 174.900 -0.172 0.000 1.164 104 G CA 1.754 46.795 45.100 -0.100 0.000 0.768 104 G HN 0.490 nan 8.290 nan 0.000 0.560 105 T N 1.151 115.554 114.554 -0.252 0.000 2.821 105 T HA 0.039 4.390 4.350 0.001 0.000 0.267 105 T C 2.427 176.773 174.700 -0.589 0.000 1.046 105 T CA 0.711 62.549 62.100 -0.436 0.000 1.139 105 T CB -0.151 68.387 68.868 -0.549 0.000 0.871 105 T HN 0.144 nan 8.240 nan 0.000 0.454 106 L N 0.678 121.594 121.223 -0.512 0.000 2.083 106 L HA -0.111 4.229 4.340 0.001 0.000 0.209 106 L C 2.723 179.441 176.870 -0.254 0.000 1.083 106 L CA 1.444 56.034 54.840 -0.416 0.000 0.752 106 L CB -0.489 41.455 42.059 -0.192 0.000 0.899 106 L HN 0.331 nan 8.230 nan 0.000 0.433 107 E N -0.035 120.062 120.200 -0.171 0.000 2.106 107 E HA -0.247 4.104 4.350 0.001 0.000 0.192 107 E C 2.208 178.742 176.600 -0.109 0.000 0.984 107 E CA 0.973 57.317 56.400 -0.095 0.000 0.806 107 E CB -0.083 29.586 29.700 -0.052 0.000 0.750 107 E HN 0.411 nan 8.360 nan 0.000 0.458 108 L N 0.865 121.993 121.223 -0.158 0.000 2.017 108 L HA -0.197 4.143 4.340 0.001 0.000 0.208 108 L C 2.181 178.964 176.870 -0.145 0.000 1.073 108 L CA 1.206 55.968 54.840 -0.129 0.000 0.745 108 L CB -0.101 41.865 42.059 -0.155 0.000 0.894 108 L HN 0.146 nan 8.230 nan 0.000 0.432 109 L N -0.385 120.660 121.223 -0.297 0.000 2.042 109 L HA -0.250 4.091 4.340 0.001 0.000 0.210 109 L C 2.873 179.493 176.870 -0.416 0.000 1.076 109 L CA 1.557 56.135 54.840 -0.436 0.000 0.749 109 L CB -0.720 40.933 42.059 -0.676 0.000 0.893 109 L HN 0.364 nan 8.230 nan 0.000 0.432 110 R N 0.433 120.784 120.500 -0.248 0.000 2.094 110 R HA -0.209 4.131 4.340 0.001 0.000 0.239 110 R C 1.858 178.185 176.300 0.045 0.000 1.137 110 R CA 2.293 58.349 56.100 -0.073 0.000 0.943 110 R CB -0.255 30.035 30.300 -0.016 0.000 0.850 110 R HN 0.350 nan 8.270 nan 0.000 0.433 111 D N 0.129 120.549 120.400 0.032 0.000 2.144 111 D HA -0.120 4.520 4.640 0.001 0.000 0.200 111 D C 1.820 178.208 176.300 0.147 0.000 0.978 111 D CA 1.103 55.149 54.000 0.076 0.000 0.833 111 D CB -0.116 40.711 40.800 0.046 0.000 0.961 111 D HN 0.459 nan 8.370 nan 0.000 0.470 112 E N -0.212 120.108 120.200 0.200 0.000 2.072 112 E HA -0.147 4.203 4.350 0.001 0.000 0.190 112 E C 2.032 178.998 176.600 0.610 0.000 0.982 112 E CA 0.541 57.166 56.400 0.376 0.000 0.803 112 E CB -0.119 29.806 29.700 0.375 0.000 0.755 112 E HN 0.301 nan 8.360 nan 0.000 0.453 113 Y N 1.351 121.855 120.300 0.341 0.000 2.207 113 Y HA -0.237 4.314 4.550 0.001 0.000 0.287 113 Y C 2.565 178.542 175.900 0.127 0.000 1.156 113 Y CA 1.316 59.626 58.100 0.350 0.000 1.182 113 Y CB -0.837 37.792 38.460 0.282 0.000 0.979 113 Y HN 0.093 nan 8.280 nan 0.000 0.521 114 Q N 0.579 120.535 119.800 0.260 0.000 2.096 114 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 114 Q C 2.013 178.027 176.000 0.024 0.000 0.982 114 Q CA 1.984 57.854 55.803 0.111 0.000 0.850 114 Q CB -0.332 28.462 28.738 0.093 0.000 0.901 114 Q HN 0.566 nan 8.270 nan 0.000 0.422 115 Q N -1.047 118.778 119.800 0.040 0.000 2.061 115 Q HA -0.128 4.212 4.340 0.001 0.000 0.204 115 Q C 2.025 177.843 176.000 -0.303 0.000 0.984 115 Q CA 1.344 57.115 55.803 -0.053 0.000 0.846 115 Q CB -0.508 28.262 28.738 0.054 0.000 0.902 115 Q HN 0.598 nan 8.270 nan 0.000 0.421 116 G N 0.792 109.200 108.800 -0.653 0.000 2.432 116 G HA2 -0.210 3.750 3.960 0.001 0.000 0.219 116 G HA3 -0.210 3.750 3.960 0.001 0.000 0.219 116 G C 1.401 175.958 174.900 -0.572 0.000 1.135 116 G CA 0.525 44.811 45.100 -1.357 0.000 0.767 116 G HN 0.212 nan 8.290 nan 0.000 0.550 117 I N 0.367 120.764 120.570 -0.287 0.000 2.226 117 I HA -0.143 4.027 4.170 0.001 0.000 0.245 117 I C 2.767 178.800 176.117 -0.140 0.000 1.100 117 I CA 1.268 62.475 61.300 -0.155 0.000 1.374 117 I CB -0.184 37.780 38.000 -0.059 0.000 1.057 117 I HN 0.230 nan 8.210 nan 0.000 0.413 118 E N 0.768 120.889 120.200 -0.132 0.000 2.017 118 E HA -0.248 4.103 4.350 0.001 0.000 0.193 118 E C 2.259 178.787 176.600 -0.119 0.000 0.997 118 E CA 1.234 57.574 56.400 -0.101 0.000 0.804 118 E CB -0.229 29.427 29.700 -0.074 0.000 0.757 118 E HN 0.408 nan 8.360 nan 0.000 0.448 119 L N 0.730 121.852 121.223 -0.169 0.000 1.997 119 L HA -0.270 4.071 4.340 0.001 0.000 0.216 119 L C 2.585 179.375 176.870 -0.134 0.000 1.074 119 L CA 1.859 56.604 54.840 -0.158 0.000 0.763 119 L CB -0.374 41.544 42.059 -0.234 0.000 0.890 119 L HN 0.223 nan 8.230 nan 0.000 0.434 120 T N -1.423 113.028 114.554 -0.170 0.000 2.951 120 T HA -0.201 4.149 4.350 0.001 0.000 0.268 120 T C 1.390 176.037 174.700 -0.088 0.000 1.073 120 T CA 1.541 63.567 62.100 -0.123 0.000 1.134 120 T CB -0.173 68.607 68.868 -0.146 0.000 0.884 120 T HN 0.517 nan 8.240 nan 0.000 0.479 121 D N 0.208 120.555 120.400 -0.088 0.000 2.117 121 D HA -0.048 4.592 4.640 0.001 0.000 0.198 121 D C 2.162 178.431 176.300 -0.052 0.000 0.982 121 D CA 1.092 55.053 54.000 -0.064 0.000 0.828 121 D CB 0.046 40.810 40.800 -0.059 0.000 0.967 121 D HN 0.189 nan 8.370 nan 0.000 0.464 122 K N 0.462 120.829 120.400 -0.055 0.000 2.020 122 K HA -0.124 4.197 4.320 0.001 0.000 0.212 122 K C 1.976 178.554 176.600 -0.037 0.000 1.050 122 K CA 1.292 57.553 56.287 -0.043 0.000 0.929 122 K CB -0.178 32.296 32.500 -0.044 0.000 0.714 122 K HN 0.187 nan 8.250 nan 0.000 0.443 123 E N -0.990 119.185 120.200 -0.041 0.000 2.478 123 E HA 0.010 4.360 4.350 0.001 0.000 0.198 123 E C 0.551 177.134 176.600 -0.030 0.000 1.046 123 E CA 0.454 56.835 56.400 -0.032 0.000 0.870 123 E CB 0.088 29.769 29.700 -0.031 0.000 0.818 123 E HN 0.491 nan 8.360 nan 0.000 0.527 124 G N 2.269 111.049 108.800 -0.034 0.000 2.179 124 G HA2 -0.294 3.666 3.960 0.001 0.000 0.257 124 G HA3 -0.294 3.666 3.960 0.001 0.000 0.257 124 G C -0.057 174.824 174.900 -0.032 0.000 1.010 124 G CA 0.469 45.551 45.100 -0.031 0.000 0.736 124 G HN 0.317 nan 8.290 nan 0.000 0.513 125 D N 0.106 120.483 120.400 -0.038 0.000 2.517 125 D HA 0.315 4.955 4.640 0.001 0.000 0.220 125 D C 1.449 177.720 176.300 -0.048 0.000 1.158 125 D CA -0.462 53.515 54.000 -0.039 0.000 0.992 125 D CB -0.473 40.305 40.800 -0.036 0.000 1.058 125 D HN 0.327 nan 8.370 nan 0.000 0.516 126 N N 1.166 119.840 118.700 -0.044 0.000 2.188 126 N HA -0.116 4.624 4.740 0.001 0.000 0.184 126 N C 1.844 177.320 175.510 -0.057 0.000 1.018 126 N CA 0.647 53.668 53.050 -0.048 0.000 0.858 126 N CB 0.270 38.734 38.487 -0.039 0.000 0.989 126 N HN 0.178 nan 8.380 nan 0.000 0.426 127 V N 0.547 120.429 119.914 -0.053 0.000 2.261 127 V HA -0.252 3.868 4.120 0.001 0.000 0.246 127 V C 2.063 178.106 176.094 -0.086 0.000 1.047 127 V CA 2.002 64.265 62.300 -0.062 0.000 1.015 127 V CB -0.977 30.818 31.823 -0.047 0.000 0.642 127 V HN 0.408 nan 8.190 nan 0.000 0.446 128 T N -0.015 114.494 114.554 -0.076 0.000 2.746 128 T HA -0.214 4.136 4.350 0.001 0.000 0.267 128 T C 1.891 176.515 174.700 -0.127 0.000 1.039 128 T CA 1.609 63.654 62.100 -0.092 0.000 1.142 128 T CB -0.534 68.304 68.868 -0.049 0.000 0.866 128 T HN 0.543 nan 8.240 nan 0.000 0.444 129 N N 1.155 119.790 118.700 -0.108 0.000 2.018 129 N HA -0.208 4.532 4.740 0.001 0.000 0.196 129 N C 1.387 176.825 175.510 -0.121 0.000 1.043 129 N CA 1.957 54.941 53.050 -0.110 0.000 0.856 129 N CB -0.225 38.211 38.487 -0.085 0.000 1.042 129 N HN 0.210 nan 8.380 nan 0.000 0.423 130 D N 0.653 120.985 120.400 -0.114 0.000 2.123 130 D HA -0.155 4.485 4.640 0.001 0.000 0.196 130 D C 1.981 178.162 176.300 -0.198 0.000 0.992 130 D CA 0.726 54.654 54.000 -0.120 0.000 0.833 130 D CB -0.284 40.461 40.800 -0.092 0.000 0.954 130 D HN 0.381 nan 8.370 nan 0.000 0.455 131 M N -0.287 119.150 119.600 -0.272 0.000 2.065 131 M HA -0.198 4.282 4.480 0.001 0.000 0.259 131 M C 1.535 177.370 176.300 -0.775 0.000 1.069 131 M CA 1.227 56.209 55.300 -0.531 0.000 1.110 131 M CB -0.000 32.316 32.600 -0.473 0.000 1.328 131 M HN 0.014 nan 8.290 nan 0.000 0.405 132 L N 0.586 121.536 121.223 -0.456 0.000 2.131 132 L HA -0.147 4.193 4.340 0.001 0.000 0.210 132 L C 2.177 179.008 176.870 -0.065 0.000 1.092 132 L CA 1.681 56.353 54.840 -0.280 0.000 0.759 132 L CB -0.969 40.992 42.059 -0.164 0.000 0.903 132 L HN 0.395 nan 8.230 nan 0.000 0.435 133 I N -1.015 119.503 120.570 -0.085 0.000 2.202 133 I HA -0.285 3.886 4.170 0.001 0.000 0.242 133 I C 2.547 178.682 176.117 0.030 0.000 1.091 133 I CA 1.155 62.454 61.300 -0.003 0.000 1.368 133 I CB -0.503 37.480 38.000 -0.029 0.000 1.058 133 I HN 0.199 nan 8.210 nan 0.000 0.410 134 A N 0.907 123.699 122.820 -0.047 0.000 1.933 134 A HA -0.196 4.124 4.320 0.001 0.000 0.218 134 A C 2.072 179.788 177.584 0.220 0.000 1.175 134 A CA 1.541 53.594 52.037 0.027 0.000 0.628 134 A CB -0.780 18.196 19.000 -0.039 0.000 0.814 134 A HN 0.324 nan 8.150 nan 0.000 0.444 135 F N 0.018 120.043 119.950 0.125 0.000 2.146 135 F HA -0.040 4.487 4.527 0.000 0.000 0.298 135 F C 2.193 178.147 175.800 0.256 0.000 1.096 135 F CA 1.236 59.364 58.000 0.213 0.000 1.275 135 F CB -0.844 38.385 39.000 0.382 0.000 1.008 135 F HN 0.252 nan 8.300 nan 0.000 0.480 136 K N 0.352 121.029 120.400 0.462 0.000 2.097 136 K HA -0.063 4.257 4.320 0.001 0.000 0.205 136 K C 2.289 179.011 176.600 0.202 0.000 1.050 136 K CA 0.972 57.448 56.287 0.316 0.000 0.938 136 K CB -0.216 32.451 32.500 0.278 0.000 0.718 136 K HN 0.102 nan 8.250 nan 0.000 0.442 137 A N 0.627 123.545 122.820 0.163 0.000 1.896 137 A HA -0.276 4.044 4.320 0.001 0.000 0.220 137 A C 2.200 179.844 177.584 0.099 0.000 1.206 137 A CA 2.542 54.643 52.037 0.107 0.000 0.647 137 A CB -1.175 17.873 19.000 0.080 0.000 0.828 137 A HN 0.451 nan 8.150 nan 0.000 0.455 138 S N -0.881 114.885 115.700 0.110 0.000 2.371 138 S HA -0.059 4.412 4.470 0.001 0.000 0.224 138 S C 1.909 176.558 174.600 0.082 0.000 1.029 138 S CA 1.195 59.410 58.200 0.024 0.000 0.978 138 S CB -0.530 62.684 63.200 0.022 0.000 0.833 138 S HN 0.466 nan 8.310 nan 0.000 0.466 139 I N 1.610 122.327 120.570 0.244 0.000 2.226 139 I HA -0.161 4.009 4.170 0.001 0.000 0.245 139 I C 2.071 178.334 176.117 0.243 0.000 1.100 139 I CA 1.340 62.836 61.300 0.327 0.000 1.374 139 I CB -0.426 37.709 38.000 0.226 0.000 1.057 139 I HN 0.244 nan 8.210 nan 0.000 0.413 140 D N 0.861 121.368 120.400 0.178 0.000 2.149 140 D HA -0.214 4.426 4.640 0.001 0.000 0.198 140 D C 2.080 178.511 176.300 0.218 0.000 0.990 140 D CA 1.200 55.301 54.000 0.168 0.000 0.839 140 D CB -0.181 40.694 40.800 0.125 0.000 0.948 140 D HN 0.290 nan 8.370 nan 0.000 0.460 141 K N -0.204 120.303 120.400 0.179 0.000 2.025 141 K HA -0.146 4.174 4.320 0.001 0.000 0.207 141 K C 2.075 178.811 176.600 0.227 0.000 1.049 141 K CA 0.940 57.374 56.287 0.246 0.000 0.933 141 K CB 0.039 32.596 32.500 0.095 0.000 0.714 141 K HN 0.179 nan 8.250 nan 0.000 0.438 142 H N 0.720 119.941 119.070 0.252 0.000 2.352 142 H HA -0.131 4.425 4.556 0.001 0.000 0.299 142 H C 2.235 177.757 175.328 0.323 0.000 1.097 142 H CA 1.648 57.871 56.048 0.292 0.000 1.311 142 H CB -0.274 29.735 29.762 0.411 0.000 1.377 142 H HN 0.233 nan 8.280 nan 0.000 0.504 143 I N -0.236 120.568 120.570 0.390 0.000 2.179 143 I HA -0.287 3.883 4.170 0.001 0.000 0.242 143 I C 2.686 178.974 176.117 0.285 0.000 1.088 143 I CA 1.306 62.785 61.300 0.297 0.000 1.357 143 I CB -0.341 37.784 38.000 0.208 0.000 1.051 143 I HN 0.282 nan 8.210 nan 0.000 0.409 144 W N 2.063 123.442 121.300 0.133 0.000 2.301 144 W HA -0.300 4.361 4.660 0.000 0.000 0.325 144 W C 2.334 178.909 176.519 0.093 0.000 1.250 144 W CA 1.792 59.193 57.345 0.093 0.000 1.261 144 W CB -0.657 28.836 29.460 0.056 0.000 1.157 144 W HN 0.018 nan 8.180 nan 0.000 0.473 145 M N -0.853 118.405 119.600 -0.569 0.000 2.117 145 M HA -0.151 4.329 4.480 0.001 0.000 0.262 145 M C 2.150 178.197 176.300 -0.421 0.000 1.065 145 M CA 1.790 56.582 55.300 -0.846 0.000 1.114 145 M CB -1.030 31.074 32.600 -0.826 0.000 1.361 145 M HN -0.038 nan 8.290 nan 0.000 0.408 146 F N 0.643 120.548 119.950 -0.075 0.000 2.293 146 F HA -0.071 4.456 4.527 0.001 0.000 0.297 146 F C 2.446 178.296 175.800 0.083 0.000 1.089 146 F CA 0.993 58.995 58.000 0.004 0.000 1.377 146 F CB -0.402 38.588 39.000 -0.017 0.000 1.051 146 F HN -0.047 nan 8.300 nan 0.000 0.511 147 K N 0.431 120.965 120.400 0.224 0.000 2.032 147 K HA -0.123 4.197 4.320 0.001 0.000 0.209 147 K C 2.332 179.015 176.600 0.138 0.000 1.048 147 K CA 1.260 57.655 56.287 0.179 0.000 0.927 147 K CB -0.998 31.606 32.500 0.174 0.000 0.712 147 K HN 0.246 nan 8.250 nan 0.000 0.441 148 A N 1.035 123.889 122.820 0.056 0.000 1.883 148 A HA -0.206 4.114 4.320 0.001 0.000 0.217 148 A C 2.138 179.749 177.584 0.046 0.000 1.186 148 A CA 1.646 53.697 52.037 0.024 0.000 0.624 148 A CB -0.945 17.993 19.000 -0.103 0.000 0.822 148 A HN 0.355 nan 8.150 nan 0.000 0.444 149 F N 0.472 120.376 119.950 -0.077 0.000 2.115 149 F HA -0.185 4.343 4.527 0.001 0.000 0.300 149 F C 1.588 177.404 175.800 0.027 0.000 1.092 149 F CA 1.913 59.895 58.000 -0.028 0.000 1.245 149 F CB -0.148 38.844 39.000 -0.014 0.000 0.995 149 F HN 0.137 nan 8.300 nan 0.000 0.481 150 L N 0.097 121.451 121.223 0.218 0.000 2.599 150 L HA 0.201 4.541 4.340 0.001 0.000 0.230 150 L C 1.488 178.373 176.870 0.025 0.000 1.141 150 L CA 0.541 55.460 54.840 0.132 0.000 0.877 150 L CB -0.940 41.251 42.059 0.220 0.000 1.009 150 L HN 0.437 nan 8.230 nan 0.000 0.447 151 G N 0.719 109.517 108.800 -0.004 0.000 2.182 151 G HA2 -0.271 3.689 3.960 0.001 0.000 0.248 151 G HA3 -0.271 3.689 3.960 0.001 0.000 0.248 151 G C 0.020 174.942 174.900 0.038 0.000 1.042 151 G CA 0.113 45.212 45.100 -0.002 0.000 0.775 151 G HN 0.400 nan 8.290 nan 0.000 0.501 152 K N -0.664 119.777 120.400 0.069 0.000 2.482 152 K HA 0.777 5.098 4.320 0.001 0.000 0.257 152 K C 0.445 177.113 176.600 0.113 0.000 0.969 152 K CA -0.330 56.007 56.287 0.083 0.000 0.842 152 K CB 1.989 34.541 32.500 0.086 0.000 1.359 152 K HN 0.601 nan 8.250 nan 0.000 0.441 153 A N 1.970 124.854 122.820 0.107 0.000 2.366 153 A HA 0.252 4.572 4.320 0.001 0.000 0.249 153 A C -1.858 175.815 177.584 0.149 0.000 1.084 153 A CA -0.946 51.169 52.037 0.130 0.000 0.794 153 A CB -0.224 18.831 19.000 0.091 0.000 1.034 153 A HN 0.495 nan 8.150 nan 0.000 0.491 154 P HA -0.121 nan 4.420 nan 0.000 0.215 154 P C 0.800 178.180 177.300 0.133 0.000 1.157 154 P CA 0.971 64.192 63.100 0.201 0.000 0.868 154 P CB 0.091 31.924 31.700 0.223 0.000 0.788 155 L N -1.331 119.952 121.223 0.100 0.000 2.628 155 L HA 0.186 4.526 4.340 0.001 0.000 0.229 155 L C 1.108 178.014 176.870 0.060 0.000 1.137 155 L CA 0.218 55.101 54.840 0.071 0.000 0.909 155 L CB -1.482 40.610 42.059 0.055 0.000 1.137 155 L HN 0.017 nan 8.230 nan 0.000 0.470 156 E N 0.000 120.240 120.200 0.067 0.000 2.725 156 E HA 0.000 4.350 4.350 0.001 0.000 0.291 156 E CA 0.000 56.433 56.400 0.056 0.000 0.976 156 E CB 0.000 29.736 29.700 0.060 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440