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 2b0c_1_A DATA FIRST_RESID 6 DATA SEQUENCE AKMLYIFDLG NVIVDIDFNR VLGAWSDLTR IPLASLKKSF HMGEAFHQHE DATA SEQUENCE RGEISDEAFA EALCHEMALP LSYEQFSHGW QAVFVALRPE VIAIMHKLRE DATA SEQUENCE QGHRVVVLSN TNRLHTTFWP EEYPEIRDAA DHIYLSQDLG MRKPEARIYQ DATA SEQUENCE HVLQAEGFSP SDTVFFDDNA DNIEGANQLG ITSILVKDKT TIPDYFAKV 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.743 177.584 0.265 0.000 1.274 6 A CA 0.000 52.130 52.037 0.154 0.000 0.836 6 A CB 0.000 19.077 19.000 0.129 0.000 0.831 7 K N 1.740 122.309 120.400 0.282 0.000 2.298 7 K HA 0.677 4.997 4.320 0.001 0.000 0.280 7 K C -0.138 176.799 176.600 0.562 0.000 1.032 7 K CA -0.246 56.328 56.287 0.477 0.000 0.958 7 K CB 0.918 33.643 32.500 0.376 0.000 0.978 7 K HN 0.450 nan 8.250 nan 0.000 0.472 8 M N 3.161 123.081 119.600 0.534 0.000 2.654 8 M HA 0.343 4.824 4.480 0.001 0.000 0.310 8 M C -1.383 174.778 176.300 -0.231 0.000 1.211 8 M CA -1.240 54.100 55.300 0.067 0.000 0.947 8 M CB 1.608 33.979 32.600 -0.382 0.000 1.647 8 M HN 0.753 nan 8.290 nan 0.000 0.481 9 L N 2.916 123.742 121.223 -0.661 0.000 2.280 9 L HA 0.494 4.835 4.340 0.001 0.000 0.287 9 L C -2.007 174.539 176.870 -0.539 0.000 1.023 9 L CA -0.024 54.330 54.840 -0.811 0.000 0.819 9 L CB 0.509 41.856 42.059 -1.186 0.000 1.212 9 L HN 0.551 nan 8.230 nan 0.000 0.420 10 Y N 5.766 126.008 120.300 -0.096 0.000 2.331 10 Y HA 0.557 5.108 4.550 0.001 0.000 0.338 10 Y C -0.071 175.849 175.900 0.034 0.000 0.976 10 Y CA -0.414 57.675 58.100 -0.018 0.000 1.137 10 Y CB 1.321 39.874 38.460 0.155 0.000 1.172 10 Y HN 0.419 nan 8.280 nan 0.000 0.478 11 I N 4.902 125.532 120.570 0.100 0.000 2.355 11 I HA 0.304 4.474 4.170 0.001 0.000 0.288 11 I C -1.108 175.156 176.117 0.245 0.000 0.999 11 I CA -0.527 60.923 61.300 0.251 0.000 1.163 11 I CB 0.838 38.988 38.000 0.250 0.000 1.316 11 I HN 0.401 nan 8.210 nan 0.000 0.454 12 F N 3.806 123.975 119.950 0.364 0.000 2.427 12 F HA 0.268 4.796 4.527 0.001 0.000 0.346 12 F C 0.726 176.679 175.800 0.255 0.000 1.120 12 F CA -0.660 57.508 58.000 0.280 0.000 1.033 12 F CB 0.952 40.034 39.000 0.136 0.000 1.126 12 F HN 0.428 nan 8.300 nan 0.000 0.462 13 D N 2.081 122.692 120.400 0.353 0.000 2.406 13 D HA -0.074 4.566 4.640 0.001 0.000 0.234 13 D C 0.473 176.897 176.300 0.206 0.000 1.196 13 D CA 0.253 54.412 54.000 0.264 0.000 0.881 13 D CB 0.903 41.788 40.800 0.141 0.000 1.205 13 D HN 0.438 nan 8.370 nan 0.000 0.453 14 L N 2.789 124.097 121.223 0.142 0.000 2.296 14 L HA 0.365 4.705 4.340 0.001 0.000 0.193 14 L C 1.193 178.069 176.870 0.010 0.000 1.123 14 L CA 1.333 56.205 54.840 0.053 0.000 0.805 14 L CB -1.108 40.964 42.059 0.022 0.000 1.004 14 L HN 0.487 nan 8.230 nan 0.000 0.478 15 G N 0.742 109.557 108.800 0.025 0.000 2.313 15 G HA2 0.021 3.982 3.960 0.001 0.000 0.250 15 G HA3 0.021 3.982 3.960 0.001 0.000 0.250 15 G C 0.480 175.395 174.900 0.025 0.000 1.281 15 G CA 0.547 45.654 45.100 0.011 0.000 0.917 15 G HN 0.692 nan 8.290 nan 0.000 0.501 16 N N 0.534 119.235 118.700 0.001 0.000 2.741 16 N HA -0.230 4.511 4.740 0.001 0.000 0.251 16 N C 0.745 176.265 175.510 0.017 0.000 1.112 16 N CA 0.765 53.824 53.050 0.014 0.000 0.750 16 N CB -0.334 38.173 38.487 0.034 0.000 1.119 16 N HN 0.342 nan 8.380 nan 0.000 0.561 17 V N -0.445 119.477 119.914 0.013 0.000 3.279 17 V HA 0.182 4.302 4.120 0.001 0.000 0.213 17 V C 1.772 177.863 176.094 -0.005 0.000 1.335 17 V CA 0.510 62.827 62.300 0.029 0.000 1.317 17 V CB 0.132 32.004 31.823 0.081 0.000 1.209 17 V HN 0.150 nan 8.190 nan 0.000 0.525 18 I N 0.948 121.502 120.570 -0.027 0.000 2.703 18 I HA 0.080 4.251 4.170 0.001 0.000 0.259 18 I C 0.588 176.641 176.117 -0.107 0.000 1.151 18 I CA 0.922 62.165 61.300 -0.095 0.000 1.470 18 I CB 0.702 38.633 38.000 -0.115 0.000 1.112 18 I HN 0.299 nan 8.210 nan 0.000 0.437 19 V N -2.943 116.907 119.914 -0.108 0.000 2.914 19 V HA 0.492 4.613 4.120 0.001 0.000 0.314 19 V C -0.968 175.066 176.094 -0.101 0.000 1.084 19 V CA -1.011 61.208 62.300 -0.135 0.000 0.963 19 V CB 2.091 33.779 31.823 -0.225 0.000 1.025 19 V HN -0.085 nan 8.190 nan 0.000 0.432 20 D N 2.499 122.846 120.400 -0.089 0.000 2.304 20 D HA 0.553 5.194 4.640 0.001 0.000 0.250 20 D C -0.715 175.533 176.300 -0.087 0.000 1.107 20 D CA 0.334 54.319 54.000 -0.024 0.000 0.885 20 D CB 2.532 43.382 40.800 0.083 0.000 1.192 20 D HN 0.737 nan 8.370 nan 0.000 0.436 21 I N 1.373 121.922 120.570 -0.036 0.000 2.619 21 I HA 0.198 4.368 4.170 0.001 0.000 0.292 21 I C -1.738 174.376 176.117 -0.004 0.000 1.100 21 I CA -0.573 60.654 61.300 -0.121 0.000 1.043 21 I CB 2.245 40.108 38.000 -0.228 0.000 1.239 21 I HN 0.077 nan 8.210 nan 0.000 0.420 22 D N 5.917 126.292 120.400 -0.042 0.000 2.476 22 D HA 0.258 4.898 4.640 0.001 0.000 0.251 22 D C -0.092 176.115 176.300 -0.156 0.000 1.291 22 D CA -0.239 53.762 54.000 0.002 0.000 0.939 22 D CB 1.015 41.836 40.800 0.034 0.000 1.221 22 D HN 0.384 nan 8.370 nan 0.000 0.567 23 F N 1.908 121.825 119.950 -0.056 0.000 2.699 23 F HA 0.077 4.605 4.527 0.001 0.000 0.298 23 F C 1.875 177.557 175.800 -0.196 0.000 1.154 23 F CA 0.351 58.271 58.000 -0.134 0.000 1.457 23 F CB -0.192 38.824 39.000 0.026 0.000 1.106 23 F HN 0.376 nan 8.300 nan 0.000 0.585 24 N N 0.012 118.712 118.700 0.000 0.000 2.272 24 N HA -0.214 4.527 4.740 0.001 0.000 0.185 24 N C 1.861 177.285 175.510 -0.143 0.000 1.014 24 N CA 0.542 53.550 53.050 -0.070 0.000 0.870 24 N CB -0.116 38.341 38.487 -0.050 0.000 0.975 24 N HN 0.084 nan 8.380 nan 0.000 0.433 25 R N 0.924 121.323 120.500 -0.168 0.000 2.090 25 R HA 0.010 4.350 4.340 0.001 0.000 0.228 25 R C 1.695 177.832 176.300 -0.273 0.000 1.110 25 R CA 0.783 56.773 56.100 -0.184 0.000 0.973 25 R CB -0.459 29.756 30.300 -0.142 0.000 0.869 25 R HN 0.003 nan 8.270 nan 0.000 0.440 26 V N 0.874 120.556 119.914 -0.387 0.000 2.261 26 V HA -0.258 3.863 4.120 0.001 0.000 0.246 26 V C 2.282 177.892 176.094 -0.808 0.000 1.047 26 V CA 1.965 63.875 62.300 -0.651 0.000 1.015 26 V CB -0.508 30.908 31.823 -0.679 0.000 0.642 26 V HN 0.305 nan 8.190 nan 0.000 0.446 27 L N 0.392 121.288 121.223 -0.545 0.000 2.083 27 L HA -0.088 4.253 4.340 0.001 0.000 0.209 27 L C 2.702 179.492 176.870 -0.134 0.000 1.083 27 L CA 1.704 56.367 54.840 -0.295 0.000 0.752 27 L CB -1.366 40.565 42.059 -0.214 0.000 0.899 27 L HN 0.488 nan 8.230 nan 0.000 0.433 28 G N 0.005 108.714 108.800 -0.152 0.000 2.446 28 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 28 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 28 G C 1.796 176.658 174.900 -0.063 0.000 1.168 28 G CA 0.974 46.022 45.100 -0.086 0.000 0.771 28 G HN 0.473 nan 8.290 nan 0.000 0.551 29 A N 0.160 122.901 122.820 -0.132 0.000 1.877 29 A HA -0.059 4.262 4.320 0.001 0.000 0.216 29 A C 2.236 179.868 177.584 0.081 0.000 1.186 29 A CA 1.718 53.713 52.037 -0.070 0.000 0.620 29 A CB -0.679 18.230 19.000 -0.153 0.000 0.822 29 A HN 0.470 nan 8.150 nan 0.000 0.443 30 W N 0.046 121.337 121.300 -0.015 0.000 2.363 30 W HA -0.074 4.586 4.660 0.001 0.000 0.296 30 W C 2.980 179.494 176.519 -0.009 0.000 1.212 30 W CA 0.879 58.218 57.345 -0.010 0.000 1.260 30 W CB -1.433 28.015 29.460 -0.019 0.000 1.131 30 W HN 0.442 nan 8.180 nan 0.000 0.530 31 S N 0.075 115.898 115.700 0.204 0.000 2.368 31 S HA -0.222 4.249 4.470 0.001 0.000 0.225 31 S C 1.637 176.286 174.600 0.081 0.000 1.030 31 S CA 2.054 60.322 58.200 0.114 0.000 0.999 31 S CB -0.421 62.818 63.200 0.065 0.000 0.844 31 S HN 0.180 nan 8.310 nan 0.000 0.459 32 D N 0.055 120.495 120.400 0.067 0.000 2.117 32 D HA -0.090 4.550 4.640 0.001 0.000 0.197 32 D C 1.900 178.232 176.300 0.054 0.000 0.987 32 D CA 1.093 55.121 54.000 0.047 0.000 0.829 32 D CB -0.252 40.567 40.800 0.031 0.000 0.961 32 D HN 0.361 nan 8.370 nan 0.000 0.460 33 L N 0.015 121.288 121.223 0.082 0.000 2.023 33 L HA -0.032 4.309 4.340 0.001 0.000 0.205 33 L C 2.359 179.262 176.870 0.055 0.000 1.073 33 L CA 2.354 57.236 54.840 0.071 0.000 0.745 33 L CB -1.167 40.955 42.059 0.104 0.000 0.900 33 L HN 0.260 nan 8.230 nan 0.000 0.435 34 T N -4.293 110.301 114.554 0.067 0.000 3.081 34 T HA 0.051 4.402 4.350 0.001 0.000 0.255 34 T C 1.292 176.013 174.700 0.035 0.000 1.113 34 T CA 0.418 62.544 62.100 0.042 0.000 1.082 34 T CB -0.203 68.688 68.868 0.038 0.000 0.939 34 T HN 0.438 nan 8.240 nan 0.000 0.506 35 R N -0.351 120.173 120.500 0.041 0.000 3.994 35 R HA -0.118 4.223 4.340 0.001 0.000 0.403 35 R C -0.551 175.768 176.300 0.033 0.000 1.126 35 R CA 0.801 56.920 56.100 0.032 0.000 1.143 35 R CB -2.383 27.931 30.300 0.023 0.000 1.695 35 R HN 0.517 nan 8.270 nan 0.000 0.555 36 I N 2.479 123.073 120.570 0.041 0.000 2.533 36 I HA 0.102 4.273 4.170 0.001 0.000 0.284 36 I C -1.770 174.374 176.117 0.045 0.000 1.109 36 I CA -1.861 59.463 61.300 0.040 0.000 1.412 36 I CB 0.467 38.493 38.000 0.044 0.000 1.396 36 I HN -0.256 nan 8.210 nan 0.000 0.543 37 P HA -0.102 nan 4.420 nan 0.000 0.264 37 P C 0.586 177.909 177.300 0.038 0.000 1.183 37 P CA -0.157 62.962 63.100 0.031 0.000 0.763 37 P CB 0.542 32.258 31.700 0.026 0.000 0.807 38 L N 5.204 126.446 121.223 0.030 0.000 2.021 38 L HA -0.278 4.062 4.340 0.001 0.000 0.215 38 L C 2.080 178.968 176.870 0.029 0.000 1.074 38 L CA 2.638 57.494 54.840 0.026 0.000 0.760 38 L CB -1.591 40.471 42.059 0.006 0.000 0.889 38 L HN 0.435 nan 8.230 nan 0.000 0.433 39 A N -1.522 121.314 122.820 0.026 0.000 1.940 39 A HA -0.199 4.121 4.320 0.001 0.000 0.219 39 A C 2.359 179.967 177.584 0.041 0.000 1.176 39 A CA 2.063 54.118 52.037 0.030 0.000 0.631 39 A CB -0.936 18.079 19.000 0.025 0.000 0.814 39 A HN 0.600 nan 8.150 nan 0.000 0.446 40 S N -0.065 115.661 115.700 0.043 0.000 2.368 40 S HA -0.051 4.419 4.470 0.001 0.000 0.224 40 S C 1.810 176.449 174.600 0.064 0.000 1.029 40 S CA 1.310 59.539 58.200 0.050 0.000 0.988 40 S CB -0.437 62.789 63.200 0.044 0.000 0.838 40 S HN 0.525 nan 8.310 nan 0.000 0.462 41 L N 1.188 122.455 121.223 0.073 0.000 2.017 41 L HA -0.145 4.196 4.340 0.001 0.000 0.208 41 L C 2.480 179.414 176.870 0.108 0.000 1.073 41 L CA 1.330 56.230 54.840 0.101 0.000 0.745 41 L CB -0.527 41.602 42.059 0.116 0.000 0.894 41 L HN 0.258 nan 8.230 nan 0.000 0.432 42 K N 0.388 120.834 120.400 0.077 0.000 2.063 42 K HA -0.207 4.113 4.320 0.001 0.000 0.208 42 K C 2.147 178.791 176.600 0.074 0.000 1.048 42 K CA 1.508 57.853 56.287 0.096 0.000 0.928 42 K CB -0.092 32.447 32.500 0.065 0.000 0.713 42 K HN 0.227 nan 8.250 nan 0.000 0.442 43 K N 0.373 120.803 120.400 0.050 0.000 2.103 43 K HA -0.102 4.218 4.320 0.001 0.000 0.207 43 K C 1.998 178.571 176.600 -0.044 0.000 1.048 43 K CA 1.756 58.062 56.287 0.032 0.000 0.930 43 K CB 0.010 32.549 32.500 0.064 0.000 0.716 43 K HN 0.165 nan 8.250 nan 0.000 0.444 44 S N -0.273 115.423 115.700 -0.006 0.000 2.556 44 S HA 0.075 4.545 4.470 0.001 0.000 0.216 44 S C 0.277 174.843 174.600 -0.056 0.000 0.970 44 S CA -0.538 57.663 58.200 0.002 0.000 0.912 44 S CB -0.051 63.219 63.200 0.116 0.000 0.790 44 S HN 0.133 nan 8.310 nan 0.000 0.504 45 F N 5.197 124.989 119.950 -0.264 0.000 2.515 45 F HA 0.357 4.885 4.527 0.001 0.000 0.353 45 F C 0.033 175.695 175.800 -0.229 0.000 1.213 45 F CA -1.499 56.454 58.000 -0.079 0.000 1.194 45 F CB -0.573 38.462 39.000 0.060 0.000 1.488 45 F HN 0.198 nan 8.300 nan 0.000 0.619 46 H N 5.862 124.915 119.070 -0.030 0.000 2.492 46 H HA 0.342 4.899 4.556 0.001 0.000 0.345 46 H C 0.048 175.226 175.328 -0.250 0.000 1.136 46 H CA -0.911 55.060 56.048 -0.129 0.000 1.202 46 H CB 1.699 31.464 29.762 0.006 0.000 1.524 46 H HN 0.281 nan 8.280 nan 0.000 0.506 47 M N 2.849 122.280 119.600 -0.282 0.000 2.266 47 M HA 0.236 4.717 4.480 0.001 0.000 0.340 47 M C 0.878 177.224 176.300 0.077 0.000 1.486 47 M CA -0.000 55.057 55.300 -0.405 0.000 1.209 47 M CB -0.067 32.238 32.600 -0.493 0.000 1.714 47 M HN 0.752 nan 8.290 nan 0.000 0.459 48 G N 2.136 111.127 108.800 0.319 0.000 3.247 48 G HA2 0.358 4.319 3.960 0.001 0.000 0.199 48 G HA3 0.358 4.319 3.960 0.001 0.000 0.199 48 G C 0.359 175.558 174.900 0.499 0.000 1.172 48 G CA -0.165 45.140 45.100 0.342 0.000 0.844 48 G HN 0.493 nan 8.290 nan 0.000 0.619 49 E N -0.158 120.219 120.200 0.295 0.000 2.077 49 E HA -0.011 4.339 4.350 0.001 0.000 0.193 49 E C 2.662 179.445 176.600 0.305 0.000 0.989 49 E CA 1.878 58.425 56.400 0.244 0.000 0.800 49 E CB -0.500 29.265 29.700 0.107 0.000 0.746 49 E HN 0.427 nan 8.360 nan 0.000 0.452 50 A N -0.346 122.641 122.820 0.279 0.000 1.908 50 A HA -0.179 4.141 4.320 0.001 0.000 0.218 50 A C 2.116 179.908 177.584 0.347 0.000 1.181 50 A CA 1.497 53.688 52.037 0.256 0.000 0.627 50 A CB -0.981 18.105 19.000 0.144 0.000 0.818 50 A HN 0.333 nan 8.150 nan 0.000 0.445 51 F N -0.380 119.787 119.950 0.361 0.000 2.069 51 F HA -0.198 4.330 4.527 0.001 0.000 0.298 51 F C 2.465 178.340 175.800 0.125 0.000 1.113 51 F CA 2.234 60.400 58.000 0.276 0.000 1.214 51 F CB -0.766 38.320 39.000 0.143 0.000 0.978 51 F HN 0.336 nan 8.300 nan 0.000 0.474 52 H N -0.639 118.613 119.070 0.302 0.000 2.353 52 H HA -0.189 4.368 4.556 0.001 0.000 0.298 52 H C 2.148 177.540 175.328 0.105 0.000 1.103 52 H CA 1.974 58.121 56.048 0.165 0.000 1.293 52 H CB -0.485 29.349 29.762 0.120 0.000 1.372 52 H HN 0.353 nan 8.280 nan 0.000 0.501 53 Q N -0.960 118.983 119.800 0.238 0.000 2.049 53 Q HA -0.171 4.169 4.340 0.001 0.000 0.198 53 Q C 2.085 178.128 176.000 0.071 0.000 0.971 53 Q CA 1.400 57.281 55.803 0.130 0.000 0.833 53 Q CB -0.075 28.735 28.738 0.121 0.000 0.896 53 Q HN 0.568 nan 8.270 nan 0.000 0.434 54 H N 1.119 120.155 119.070 -0.056 0.000 2.352 54 H HA -0.109 4.448 4.556 0.001 0.000 0.299 54 H C 1.570 176.777 175.328 -0.201 0.000 1.097 54 H CA 1.888 57.790 56.048 -0.243 0.000 1.311 54 H CB 0.194 29.524 29.762 -0.720 0.000 1.377 54 H HN 0.242 nan 8.280 nan 0.000 0.504 55 E N -0.121 119.995 120.200 -0.141 0.000 2.153 55 E HA -0.135 4.216 4.350 0.001 0.000 0.194 55 E C 1.955 178.485 176.600 -0.118 0.000 0.988 55 E CA 0.870 57.193 56.400 -0.127 0.000 0.811 55 E CB 0.051 29.754 29.700 0.004 0.000 0.746 55 E HN 0.460 nan 8.360 nan 0.000 0.466 56 R N -0.598 119.859 120.500 -0.071 0.000 2.310 56 R HA 0.072 4.413 4.340 0.001 0.000 0.202 56 R C 0.897 177.145 176.300 -0.086 0.000 0.933 56 R CA 0.503 56.567 56.100 -0.060 0.000 1.054 56 R CB 0.560 30.850 30.300 -0.016 0.000 0.985 56 R HN 0.233 nan 8.270 nan 0.000 0.489 57 G N 1.569 110.284 108.800 -0.141 0.000 2.147 57 G HA2 -0.302 3.658 3.960 0.001 0.000 0.244 57 G HA3 -0.302 3.658 3.960 0.001 0.000 0.244 57 G C 0.448 175.304 174.900 -0.074 0.000 1.005 57 G CA 0.454 45.471 45.100 -0.138 0.000 0.713 57 G HN 0.450 nan 8.290 nan 0.000 0.515 58 E N -0.659 119.515 120.200 -0.043 0.000 2.318 58 E HA 0.251 4.601 4.350 0.001 0.000 0.193 58 E C 1.464 178.066 176.600 0.002 0.000 0.998 58 E CA 0.888 57.280 56.400 -0.014 0.000 0.859 58 E CB 0.262 29.963 29.700 0.003 0.000 0.812 58 E HN 0.887 nan 8.360 nan 0.000 0.492 59 I N -1.799 118.785 120.570 0.024 0.000 2.740 59 I HA 0.421 4.591 4.170 0.001 0.000 0.303 59 I C 0.196 176.356 176.117 0.072 0.000 1.044 59 I CA -1.320 60.007 61.300 0.045 0.000 1.064 59 I CB 1.926 39.967 38.000 0.069 0.000 1.249 59 I HN -0.215 nan 8.210 nan 0.000 0.433 60 S N 2.048 117.770 115.700 0.037 0.000 2.589 60 S HA 0.119 4.589 4.470 0.001 0.000 0.265 60 S C 0.563 175.232 174.600 0.115 0.000 1.342 60 S CA -0.161 58.058 58.200 0.032 0.000 1.005 60 S CB 0.874 64.045 63.200 -0.048 0.000 0.909 60 S HN 0.740 nan 8.310 nan 0.000 0.555 61 D N 1.238 121.727 120.400 0.149 0.000 2.133 61 D HA -0.117 4.524 4.640 0.001 0.000 0.195 61 D C 1.792 178.141 176.300 0.082 0.000 0.997 61 D CA 1.770 55.901 54.000 0.220 0.000 0.840 61 D CB -0.402 40.632 40.800 0.391 0.000 0.947 61 D HN 0.735 nan 8.370 nan 0.000 0.452 62 E N 0.751 120.888 120.200 -0.104 0.000 2.072 62 E HA -0.059 4.291 4.350 0.001 0.000 0.191 62 E C 2.064 178.574 176.600 -0.151 0.000 0.985 62 E CA 1.159 57.440 56.400 -0.199 0.000 0.801 62 E CB -0.294 29.233 29.700 -0.288 0.000 0.750 62 E HN 0.253 nan 8.360 nan 0.000 0.452 63 A N 0.344 123.104 122.820 -0.100 0.000 1.898 63 A HA -0.145 4.175 4.320 0.001 0.000 0.216 63 A C 2.067 179.582 177.584 -0.116 0.000 1.181 63 A CA 1.129 53.111 52.037 -0.092 0.000 0.620 63 A CB -0.784 18.192 19.000 -0.040 0.000 0.819 63 A HN 0.329 nan 8.150 nan 0.000 0.442 64 F N 1.313 121.088 119.950 -0.291 0.000 2.069 64 F HA -0.165 4.362 4.527 0.001 0.000 0.298 64 F C 2.525 177.952 175.800 -0.622 0.000 1.113 64 F CA 1.357 59.078 58.000 -0.465 0.000 1.214 64 F CB -0.726 37.811 39.000 -0.772 0.000 0.978 64 F HN 0.250 nan 8.300 nan 0.000 0.474 65 A N 0.180 122.460 122.820 -0.900 0.000 1.883 65 A HA -0.223 4.097 4.320 0.001 0.000 0.217 65 A C 2.262 179.304 177.584 -0.903 0.000 1.186 65 A CA 1.842 52.923 52.037 -1.594 0.000 0.624 65 A CB -1.024 17.186 19.000 -1.316 0.000 0.822 65 A HN 0.497 nan 8.150 nan 0.000 0.444 66 E N -0.229 119.678 120.200 -0.489 0.000 2.049 66 E HA -0.233 4.118 4.350 0.001 0.000 0.198 66 E C 2.402 178.858 176.600 -0.240 0.000 1.007 66 E CA 1.465 57.690 56.400 -0.292 0.000 0.809 66 E CB -0.467 29.117 29.700 -0.192 0.000 0.749 66 E HN 0.546 nan 8.360 nan 0.000 0.450 67 A N 0.675 123.345 122.820 -0.249 0.000 1.877 67 A HA -0.182 4.139 4.320 0.001 0.000 0.216 67 A C 2.260 179.763 177.584 -0.135 0.000 1.186 67 A CA 1.266 53.221 52.037 -0.138 0.000 0.620 67 A CB -0.586 18.348 19.000 -0.111 0.000 0.822 67 A HN 0.179 nan 8.150 nan 0.000 0.443 68 L N -0.622 120.405 121.223 -0.326 0.000 2.046 68 L HA -0.175 4.166 4.340 0.001 0.000 0.208 68 L C 2.720 179.512 176.870 -0.130 0.000 1.077 68 L CA 1.634 56.353 54.840 -0.202 0.000 0.747 68 L CB -0.984 40.904 42.059 -0.285 0.000 0.896 68 L HN 0.508 nan 8.230 nan 0.000 0.432 69 C N -1.670 117.493 119.300 -0.229 0.000 2.429 69 C HA -0.196 4.265 4.460 0.001 0.000 0.277 69 C C 2.824 177.771 174.990 -0.072 0.000 1.262 69 C CA 0.889 59.799 59.018 -0.179 0.000 1.733 69 C CB -1.006 26.605 27.740 -0.216 0.000 2.010 69 C HN 0.646 nan 8.230 nan 0.000 0.483 70 H N 1.106 120.103 119.070 -0.121 0.000 2.290 70 H HA -0.154 4.403 4.556 0.001 0.000 0.298 70 H C 2.190 177.502 175.328 -0.025 0.000 1.087 70 H CA 2.289 58.297 56.048 -0.068 0.000 1.291 70 H CB -0.384 29.338 29.762 -0.066 0.000 1.369 70 H HN 0.522 nan 8.280 nan 0.000 0.492 71 E N -0.447 119.696 120.200 -0.096 0.000 2.118 71 E HA -0.165 4.185 4.350 0.001 0.000 0.195 71 E C 1.383 177.959 176.600 -0.039 0.000 0.992 71 E CA 1.458 57.811 56.400 -0.078 0.000 0.804 71 E CB 0.027 29.773 29.700 0.075 0.000 0.741 71 E HN 0.586 nan 8.360 nan 0.000 0.458 72 M N -0.876 118.715 119.600 -0.015 0.000 2.371 72 M HA 0.275 4.756 4.480 0.001 0.000 0.246 72 M C 0.583 176.868 176.300 -0.025 0.000 1.103 72 M CA 0.348 55.661 55.300 0.022 0.000 1.010 72 M CB 1.028 33.674 32.600 0.077 0.000 1.457 72 M HN 0.086 nan 8.290 nan 0.000 0.486 73 A N 1.547 124.324 122.820 -0.072 0.000 2.745 73 A HA -0.177 4.143 4.320 0.001 0.000 0.296 73 A C -0.137 177.415 177.584 -0.053 0.000 1.500 73 A CA 0.516 52.516 52.037 -0.063 0.000 0.766 73 A CB -2.403 16.571 19.000 -0.045 0.000 1.030 73 A HN 0.550 nan 8.150 nan 0.000 0.489 74 L N 0.976 122.148 121.223 -0.085 0.000 2.261 74 L HA 0.377 4.717 4.340 0.001 0.000 0.289 74 L C -1.639 175.169 176.870 -0.103 0.000 1.059 74 L CA -1.764 53.004 54.840 -0.120 0.000 0.816 74 L CB 1.181 43.089 42.059 -0.251 0.000 1.191 74 L HN 0.248 nan 8.230 nan 0.000 0.431 75 P HA 0.251 nan 4.420 nan 0.000 0.238 75 P C -0.907 176.360 177.300 -0.055 0.000 1.794 75 P CA 0.024 63.094 63.100 -0.049 0.000 1.088 75 P CB 0.156 31.841 31.700 -0.025 0.000 1.923 76 L N 1.223 122.399 121.223 -0.078 0.000 2.354 76 L HA 0.456 4.796 4.340 0.001 0.000 0.269 76 L C 1.045 177.899 176.870 -0.026 0.000 1.005 76 L CA -0.902 53.901 54.840 -0.061 0.000 0.819 76 L CB 2.182 44.166 42.059 -0.125 0.000 1.311 76 L HN 0.166 nan 8.230 nan 0.000 0.423 77 S N 0.162 115.870 115.700 0.013 0.000 2.624 77 S HA 0.070 4.541 4.470 0.001 0.000 0.263 77 S C 0.906 175.559 174.600 0.088 0.000 1.287 77 S CA -0.225 58.006 58.200 0.052 0.000 0.990 77 S CB 0.607 63.847 63.200 0.066 0.000 0.950 77 S HN 0.604 nan 8.310 nan 0.000 0.561 78 Y N 1.008 121.325 120.300 0.028 0.000 2.165 78 Y HA -0.145 4.406 4.550 0.001 0.000 0.286 78 Y C 2.411 178.417 175.900 0.178 0.000 1.155 78 Y CA 2.354 60.490 58.100 0.061 0.000 1.164 78 Y CB -0.375 38.102 38.460 0.028 0.000 0.978 78 Y HN 0.745 nan 8.280 nan 0.000 0.513 79 E N 0.350 120.607 120.200 0.096 0.000 2.085 79 E HA -0.249 4.101 4.350 0.001 0.000 0.194 79 E C 2.117 178.798 176.600 0.135 0.000 0.994 79 E CA 1.736 58.197 56.400 0.102 0.000 0.801 79 E CB -0.282 29.520 29.700 0.171 0.000 0.743 79 E HN 0.707 nan 8.360 nan 0.000 0.453 80 Q N -0.615 119.249 119.800 0.106 0.000 2.119 80 Q HA -0.124 4.217 4.340 0.001 0.000 0.201 80 Q C 2.066 178.213 176.000 0.245 0.000 0.972 80 Q CA 1.081 56.965 55.803 0.135 0.000 0.847 80 Q CB -0.256 28.525 28.738 0.071 0.000 0.903 80 Q HN 0.222 nan 8.270 nan 0.000 0.433 81 F N 0.910 120.854 119.950 -0.010 0.000 2.069 81 F HA -0.280 4.248 4.527 0.001 0.000 0.298 81 F C 2.591 178.550 175.800 0.265 0.000 1.113 81 F CA 1.787 59.810 58.000 0.038 0.000 1.214 81 F CB -0.495 38.353 39.000 -0.252 0.000 0.978 81 F HN -0.040 nan 8.300 nan 0.000 0.474 82 S N -1.026 114.726 115.700 0.087 0.000 2.370 82 S HA -0.294 4.176 4.470 0.001 0.000 0.226 82 S C 1.978 176.678 174.600 0.166 0.000 1.033 82 S CA 1.820 60.039 58.200 0.032 0.000 1.011 82 S CB -0.711 62.322 63.200 -0.279 0.000 0.852 82 S HN 0.659 nan 8.310 nan 0.000 0.457 83 H N 0.169 119.303 119.070 0.108 0.000 2.319 83 H HA 0.022 4.579 4.556 0.001 0.000 0.299 83 H C 2.291 177.688 175.328 0.115 0.000 1.092 83 H CA 1.899 58.018 56.048 0.117 0.000 1.302 83 H CB -0.822 29.002 29.762 0.103 0.000 1.373 83 H HN 0.479 nan 8.280 nan 0.000 0.497 84 G N -0.260 108.722 108.800 0.303 0.000 2.446 84 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 84 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 84 G C 1.657 176.476 174.900 -0.136 0.000 1.168 84 G CA 0.557 45.644 45.100 -0.022 0.000 0.771 84 G HN 0.524 nan 8.290 nan 0.000 0.551 85 W N 0.854 122.039 121.300 -0.192 0.000 2.338 85 W HA -0.178 4.482 4.660 0.001 0.000 0.304 85 W C 2.623 179.253 176.519 0.184 0.000 1.212 85 W CA 1.621 58.944 57.345 -0.037 0.000 1.264 85 W CB 0.017 29.479 29.460 0.002 0.000 1.142 85 W HN 0.324 nan 8.180 nan 0.000 0.512 86 Q N 0.888 120.867 119.800 0.298 0.000 2.291 86 Q HA -0.121 4.220 4.340 0.001 0.000 0.206 86 Q C 1.897 177.920 176.000 0.038 0.000 0.976 86 Q CA 2.034 57.977 55.803 0.234 0.000 0.875 86 Q CB -0.659 28.154 28.738 0.125 0.000 0.927 86 Q HN 0.162 nan 8.270 nan 0.000 0.450 87 A N -0.542 122.248 122.820 -0.050 0.000 2.235 87 A HA 0.120 4.440 4.320 0.001 0.000 0.208 87 A C 0.668 178.118 177.584 -0.224 0.000 1.172 87 A CA 0.222 52.190 52.037 -0.116 0.000 0.786 87 A CB -0.363 18.569 19.000 -0.113 0.000 0.804 87 A HN 0.209 nan 8.150 nan 0.000 0.479 88 V N 0.540 120.232 119.914 -0.371 0.000 2.681 88 V HA 0.016 4.137 4.120 0.001 0.000 0.306 88 V C 0.085 175.918 176.094 -0.436 0.000 1.077 88 V CA 0.164 62.103 62.300 -0.602 0.000 1.224 88 V CB -0.230 30.927 31.823 -1.110 0.000 0.879 88 V HN 0.400 nan 8.190 nan 0.000 0.494 89 F N 7.314 126.990 119.950 -0.457 0.000 2.504 89 F HA 0.525 5.052 4.527 0.001 0.000 0.369 89 F C -0.094 175.495 175.800 -0.351 0.000 1.082 89 F CA -0.006 57.800 58.000 -0.323 0.000 1.216 89 F CB 0.711 39.568 39.000 -0.238 0.000 1.108 89 F HN 0.290 nan 8.300 nan 0.000 0.554 90 V N 5.919 125.202 119.914 -1.052 0.000 2.569 90 V HA 0.721 4.842 4.120 0.001 0.000 0.301 90 V C -0.605 174.951 176.094 -0.897 0.000 1.044 90 V CA -0.707 61.098 62.300 -0.825 0.000 0.874 90 V CB 1.252 32.758 31.823 -0.527 0.000 1.002 90 V HN 1.032 nan 8.190 nan 0.000 0.424 91 A N 5.257 127.652 122.820 -0.709 0.000 2.330 91 A HA 0.864 5.184 4.320 0.001 0.000 0.313 91 A C -0.688 176.778 177.584 -0.198 0.000 1.124 91 A CA -0.587 51.207 52.037 -0.404 0.000 0.774 91 A CB 0.997 19.844 19.000 -0.254 0.000 1.198 91 A HN 0.825 nan 8.150 nan 0.000 0.465 92 L N 1.778 122.923 121.223 -0.129 0.000 2.483 92 L HA 0.206 4.546 4.340 0.001 0.000 0.276 92 L C 0.774 177.598 176.870 -0.076 0.000 1.213 92 L CA 0.275 55.062 54.840 -0.087 0.000 0.843 92 L CB 0.456 42.481 42.059 -0.057 0.000 1.107 92 L HN 0.692 nan 8.230 nan 0.000 0.487 93 R N 3.935 124.388 120.500 -0.079 0.000 2.369 93 R HA 0.181 4.522 4.340 0.001 0.000 0.310 93 R C -1.593 174.660 176.300 -0.078 0.000 1.141 93 R CA -1.553 54.507 56.100 -0.067 0.000 1.116 93 R CB 0.740 31.000 30.300 -0.066 0.000 1.135 93 R HN 0.427 nan 8.270 nan 0.000 0.529 94 P HA -0.233 nan 4.420 nan 0.000 0.220 94 P C 0.970 178.229 177.300 -0.068 0.000 1.148 94 P CA 1.184 64.249 63.100 -0.058 0.000 0.803 94 P CB 0.312 31.988 31.700 -0.040 0.000 0.782 95 E N 0.603 120.765 120.200 -0.065 0.000 2.160 95 E HA -0.107 4.243 4.350 0.001 0.000 0.195 95 E C 1.790 178.319 176.600 -0.118 0.000 0.991 95 E CA 1.263 57.622 56.400 -0.069 0.000 0.810 95 E CB -1.449 28.225 29.700 -0.043 0.000 0.742 95 E HN 0.120 nan 8.360 nan 0.000 0.466 96 V N 1.753 121.576 119.914 -0.150 0.000 2.407 96 V HA -0.181 3.940 4.120 0.001 0.000 0.245 96 V C 2.669 178.557 176.094 -0.344 0.000 1.041 96 V CA 1.156 63.303 62.300 -0.254 0.000 1.040 96 V CB -0.393 31.283 31.823 -0.246 0.000 0.671 96 V HN 0.175 nan 8.190 nan 0.000 0.455 97 I N 1.103 121.520 120.570 -0.254 0.000 2.151 97 I HA -0.282 3.889 4.170 0.001 0.000 0.243 97 I C 2.774 178.781 176.117 -0.183 0.000 1.080 97 I CA 2.144 63.294 61.300 -0.250 0.000 1.339 97 I CB -1.643 36.285 38.000 -0.120 0.000 1.039 97 I HN 0.323 nan 8.210 nan 0.000 0.409 98 A N 1.131 123.899 122.820 -0.087 0.000 1.883 98 A HA -0.211 4.110 4.320 0.001 0.000 0.217 98 A C 2.396 179.912 177.584 -0.113 0.000 1.186 98 A CA 1.734 53.751 52.037 -0.033 0.000 0.624 98 A CB -0.891 18.084 19.000 -0.043 0.000 0.822 98 A HN 0.393 nan 8.150 nan 0.000 0.444 99 I N -0.768 119.666 120.570 -0.228 0.000 2.163 99 I HA -0.348 3.823 4.170 0.001 0.000 0.243 99 I C 2.765 178.640 176.117 -0.404 0.000 1.085 99 I CA 1.854 62.938 61.300 -0.360 0.000 1.347 99 I CB -0.341 37.355 38.000 -0.506 0.000 1.044 99 I HN 0.360 nan 8.210 nan 0.000 0.408 100 M N -0.631 118.680 119.600 -0.482 0.000 2.108 100 M HA -0.244 4.236 4.480 0.001 0.000 0.261 100 M C 2.422 178.553 176.300 -0.281 0.000 1.066 100 M CA 1.655 56.673 55.300 -0.471 0.000 1.107 100 M CB -0.808 31.414 32.600 -0.630 0.000 1.356 100 M HN 0.276 nan 8.290 nan 0.000 0.406 101 H N 0.512 119.480 119.070 -0.170 0.000 2.353 101 H HA -0.078 4.479 4.556 0.001 0.000 0.300 101 H C 2.081 177.359 175.328 -0.082 0.000 1.090 101 H CA 1.425 57.413 56.048 -0.101 0.000 1.327 101 H CB -0.239 29.469 29.762 -0.091 0.000 1.383 101 H HN 0.397 nan 8.280 nan 0.000 0.508 102 K N 0.338 120.743 120.400 0.008 0.000 2.057 102 K HA -0.064 4.256 4.320 0.001 0.000 0.206 102 K C 2.451 179.044 176.600 -0.012 0.000 1.050 102 K CA 0.696 56.972 56.287 -0.019 0.000 0.935 102 K CB -0.075 32.390 32.500 -0.058 0.000 0.715 102 K HN 0.116 nan 8.250 nan 0.000 0.439 103 L N 0.608 121.797 121.223 -0.057 0.000 2.042 103 L HA -0.216 4.125 4.340 0.001 0.000 0.210 103 L C 2.511 179.458 176.870 0.128 0.000 1.076 103 L CA 1.376 56.247 54.840 0.051 0.000 0.749 103 L CB -0.355 41.655 42.059 -0.081 0.000 0.893 103 L HN 0.165 nan 8.230 nan 0.000 0.432 104 R N 0.213 120.761 120.500 0.080 0.000 2.075 104 R HA -0.170 4.170 4.340 0.001 0.000 0.232 104 R C 2.190 178.528 176.300 0.064 0.000 1.126 104 R CA 1.595 57.752 56.100 0.095 0.000 0.963 104 R CB -0.272 30.078 30.300 0.083 0.000 0.858 104 R HN 0.561 nan 8.270 nan 0.000 0.435 105 E N 0.771 121.000 120.200 0.047 0.000 2.338 105 E HA -0.203 4.148 4.350 0.001 0.000 0.197 105 E C 1.316 177.917 176.600 0.001 0.000 1.007 105 E CA 0.860 57.276 56.400 0.027 0.000 0.849 105 E CB -0.081 29.632 29.700 0.021 0.000 0.774 105 E HN 0.396 nan 8.360 nan 0.000 0.506 106 Q N 0.162 119.952 119.800 -0.016 0.000 2.444 106 Q HA 0.086 4.426 4.340 0.001 0.000 0.206 106 Q C 0.872 176.756 176.000 -0.194 0.000 0.948 106 Q CA 0.416 56.163 55.803 -0.094 0.000 0.946 106 Q CB 0.498 29.177 28.738 -0.097 0.000 1.027 106 Q HN 0.598 nan 8.270 nan 0.000 0.513 107 G N 0.699 109.451 108.800 -0.080 0.000 2.176 107 G HA2 -0.277 3.684 3.960 0.001 0.000 0.253 107 G HA3 -0.277 3.684 3.960 0.001 0.000 0.253 107 G C -0.229 174.700 174.900 0.049 0.000 0.979 107 G CA 0.045 45.129 45.100 -0.027 0.000 0.641 107 G HN 0.515 nan 8.290 nan 0.000 0.530 108 H N -0.336 118.853 119.070 0.197 0.000 2.615 108 H HA 0.568 5.124 4.556 0.001 0.000 0.363 108 H C 0.777 176.242 175.328 0.228 0.000 1.148 108 H CA -0.398 55.808 56.048 0.263 0.000 1.401 108 H CB 0.631 30.621 29.762 0.380 0.000 1.461 108 H HN 0.179 nan 8.280 nan 0.000 0.588 109 R N 1.366 122.063 120.500 0.329 0.000 2.340 109 R HA 0.278 4.619 4.340 0.001 0.000 0.300 109 R C -1.587 174.840 176.300 0.211 0.000 1.069 109 R CA -0.291 55.916 56.100 0.178 0.000 0.984 109 R CB 0.431 30.716 30.300 -0.026 0.000 1.003 109 R HN 0.398 nan 8.270 nan 0.000 0.459 110 V N 6.390 126.441 119.914 0.229 0.000 2.443 110 V HA 0.467 4.587 4.120 0.001 0.000 0.293 110 V C -0.612 175.640 176.094 0.263 0.000 1.021 110 V CA -0.667 61.809 62.300 0.294 0.000 0.848 110 V CB 1.514 33.472 31.823 0.226 0.000 0.998 110 V HN 0.656 nan 8.190 nan 0.000 0.424 111 V N 3.359 123.474 119.914 0.336 0.000 3.074 111 V HA 0.851 4.972 4.120 0.001 0.000 0.314 111 V C -0.619 175.711 176.094 0.394 0.000 1.117 111 V CA -0.833 61.678 62.300 0.351 0.000 1.014 111 V CB 2.211 34.315 31.823 0.468 0.000 1.057 111 V HN 0.407 nan 8.190 nan 0.000 0.438 112 V N 2.880 122.994 119.914 0.333 0.000 2.547 112 V HA 0.647 4.767 4.120 0.001 0.000 0.299 112 V C -0.596 175.711 176.094 0.355 0.000 1.040 112 V CA -0.458 62.028 62.300 0.310 0.000 0.913 112 V CB 1.482 33.402 31.823 0.163 0.000 0.992 112 V HN 0.871 nan 8.190 nan 0.000 0.449 113 L N 4.037 125.462 121.223 0.337 0.000 2.406 113 L HA 0.731 5.071 4.340 0.001 0.000 0.270 113 L C -0.463 176.552 176.870 0.242 0.000 0.982 113 L CA 0.376 55.392 54.840 0.293 0.000 0.843 113 L CB 1.682 43.886 42.059 0.241 0.000 1.225 113 L HN 0.670 nan 8.230 nan 0.000 0.412 114 S N 3.711 119.521 115.700 0.183 0.000 2.538 114 S HA 0.597 5.067 4.470 0.001 0.000 0.288 114 S C -0.877 173.796 174.600 0.121 0.000 1.108 114 S CA -0.721 57.571 58.200 0.154 0.000 0.971 114 S CB 0.901 64.182 63.200 0.135 0.000 1.041 114 S HN 0.631 nan 8.310 nan 0.000 0.483 115 N N 2.970 121.741 118.700 0.119 0.000 2.415 115 N HA 0.196 4.936 4.740 0.001 0.000 0.250 115 N C -0.458 175.138 175.510 0.145 0.000 1.127 115 N CA 0.168 53.275 53.050 0.095 0.000 0.945 115 N CB 1.229 39.764 38.487 0.081 0.000 1.196 115 N HN 0.537 nan 8.380 nan 0.000 0.499 116 T N 0.991 115.617 114.554 0.121 0.000 2.837 116 T HA 0.305 4.655 4.350 0.001 0.000 0.285 116 T C 0.483 175.260 174.700 0.128 0.000 0.984 116 T CA -0.619 61.596 62.100 0.193 0.000 1.049 116 T CB 0.278 69.245 68.868 0.165 0.000 0.947 116 T HN 0.373 nan 8.240 nan 0.000 0.472 117 N N 2.205 121.092 118.700 0.311 0.000 2.321 117 N HA 0.197 4.937 4.740 0.001 0.000 0.242 117 N C -0.171 175.375 175.510 0.061 0.000 1.141 117 N CA -0.594 52.629 53.050 0.290 0.000 0.864 117 N CB 0.266 39.152 38.487 0.665 0.000 1.100 117 N HN 0.584 nan 8.380 nan 0.000 0.510 118 R N 0.189 120.432 120.500 -0.429 0.000 2.756 118 R HA 0.173 4.513 4.340 0.001 0.000 0.264 118 R C -0.491 175.668 176.300 -0.234 0.000 1.026 118 R CA 0.270 55.849 56.100 -0.869 0.000 1.121 118 R CB 0.265 30.303 30.300 -0.436 0.000 0.999 118 R HN 0.018 nan 8.270 nan 0.000 0.449 119 L N 1.793 122.925 121.223 -0.152 0.000 2.322 119 L HA 0.310 4.650 4.340 0.001 0.000 0.269 119 L C 1.639 178.577 176.870 0.113 0.000 1.012 119 L CA -1.167 53.733 54.840 0.101 0.000 0.815 119 L CB 1.528 43.683 42.059 0.161 0.000 1.295 119 L HN 0.916 nan 8.230 nan 0.000 0.438 120 H N -0.524 118.621 119.070 0.125 0.000 2.518 120 H HA -0.096 4.460 4.556 0.001 0.000 0.289 120 H C 1.161 176.581 175.328 0.154 0.000 1.051 120 H CA 1.661 57.777 56.048 0.114 0.000 1.280 120 H CB -0.581 29.231 29.762 0.083 0.000 1.380 120 H HN 0.750 nan 8.280 nan 0.000 0.566 121 T N -1.024 113.364 114.554 -0.277 0.000 3.086 121 T HA 0.099 4.449 4.350 0.001 0.000 0.250 121 T C 0.883 175.615 174.700 0.052 0.000 1.074 121 T CA 0.199 62.221 62.100 -0.131 0.000 0.988 121 T CB -0.231 68.555 68.868 -0.137 0.000 0.988 121 T HN 0.505 nan 8.240 nan 0.000 0.530 122 T N -0.058 114.572 114.554 0.127 0.000 2.885 122 T HA 0.639 4.990 4.350 0.001 0.000 0.285 122 T C -0.955 173.990 174.700 0.408 0.000 1.019 122 T CA -0.995 61.266 62.100 0.268 0.000 1.010 122 T CB 1.465 70.522 68.868 0.315 0.000 1.022 122 T HN 0.057 nan 8.240 nan 0.000 0.466 123 F N 3.527 123.646 119.950 0.282 0.000 2.413 123 F HA 0.515 5.042 4.527 0.001 0.000 0.359 123 F C -0.484 175.603 175.800 0.478 0.000 1.122 123 F CA -1.987 56.198 58.000 0.308 0.000 1.160 123 F CB 0.109 39.229 39.000 0.201 0.000 1.146 123 F HN 0.613 nan 8.300 nan 0.000 0.514 124 W N 8.500 129.684 121.300 -0.192 0.000 2.706 124 W HA 0.233 4.894 4.660 0.001 0.000 0.346 124 W C -1.810 174.282 176.519 -0.711 0.000 1.071 124 W CA -2.292 54.868 57.345 -0.309 0.000 1.206 124 W CB 2.284 31.686 29.460 -0.098 0.000 1.413 124 W HN 0.323 nan 8.180 nan 0.000 0.542 125 P HA -0.298 nan 4.420 nan 0.000 0.216 125 P C 1.411 178.190 177.300 -0.869 0.000 1.154 125 P CA 2.334 64.438 63.100 -1.661 0.000 0.865 125 P CB -0.014 31.018 31.700 -1.113 0.000 0.789 126 E N 0.462 120.439 120.200 -0.372 0.000 2.333 126 E HA -0.208 4.142 4.350 0.001 0.000 0.198 126 E C 1.108 177.653 176.600 -0.091 0.000 1.007 126 E CA 1.223 57.528 56.400 -0.158 0.000 0.845 126 E CB -0.801 28.885 29.700 -0.023 0.000 0.766 126 E HN 0.435 nan 8.360 nan 0.000 0.507 127 E N -0.122 120.022 120.200 -0.092 0.000 2.472 127 E HA 0.042 4.392 4.350 0.001 0.000 0.196 127 E C -0.375 176.363 176.600 0.229 0.000 1.033 127 E CA -0.338 56.122 56.400 0.099 0.000 0.886 127 E CB 0.065 29.910 29.700 0.242 0.000 0.944 127 E HN 0.159 nan 8.360 nan 0.000 0.492 128 Y N 1.251 121.461 120.300 -0.149 0.000 2.620 128 Y HA 0.023 4.574 4.550 0.001 0.000 0.330 128 Y C -1.424 174.488 175.900 0.020 0.000 1.186 128 Y CA -2.795 55.261 58.100 -0.073 0.000 1.467 128 Y CB -0.146 38.202 38.460 -0.187 0.000 1.262 128 Y HN -0.017 nan 8.280 nan 0.000 0.550 129 P HA -0.151 nan 4.420 nan 0.000 0.216 129 P C 1.038 178.394 177.300 0.092 0.000 1.150 129 P CA 1.638 64.815 63.100 0.129 0.000 0.837 129 P CB 0.449 32.207 31.700 0.097 0.000 0.786 130 E N -0.695 119.558 120.200 0.089 0.000 2.118 130 E HA -0.157 4.193 4.350 0.001 0.000 0.195 130 E C 1.956 178.570 176.600 0.024 0.000 0.992 130 E CA 1.083 57.521 56.400 0.063 0.000 0.804 130 E CB -0.829 28.898 29.700 0.044 0.000 0.741 130 E HN 0.292 nan 8.360 nan 0.000 0.458 131 I N 0.022 120.605 120.570 0.022 0.000 2.333 131 I HA -0.151 4.020 4.170 0.001 0.000 0.246 131 I C 2.252 178.339 176.117 -0.050 0.000 1.106 131 I CA 0.689 61.958 61.300 -0.053 0.000 1.411 131 I CB -0.133 37.818 38.000 -0.081 0.000 1.082 131 I HN -0.029 nan 8.210 nan 0.000 0.420 132 R N 0.796 121.294 120.500 -0.003 0.000 2.105 132 R HA -0.178 4.163 4.340 0.001 0.000 0.239 132 R C 1.742 178.043 176.300 0.001 0.000 1.135 132 R CA 1.525 57.623 56.100 -0.004 0.000 0.967 132 R CB -0.310 30.007 30.300 0.028 0.000 0.861 132 R HN 0.340 nan 8.270 nan 0.000 0.442 133 D N 0.131 120.548 120.400 0.028 0.000 2.178 133 D HA -0.084 4.557 4.640 0.001 0.000 0.202 133 D C 1.420 177.743 176.300 0.039 0.000 0.974 133 D CA 1.276 55.324 54.000 0.080 0.000 0.841 133 D CB 0.018 40.910 40.800 0.153 0.000 0.953 133 D HN 0.270 nan 8.370 nan 0.000 0.478 134 A N -0.281 122.438 122.820 -0.168 0.000 2.238 134 A HA 0.497 4.817 4.320 0.001 0.000 0.210 134 A C 0.962 178.387 177.584 -0.265 0.000 1.179 134 A CA 0.424 52.158 52.037 -0.503 0.000 0.827 134 A CB 0.256 18.865 19.000 -0.652 0.000 0.856 134 A HN 0.158 nan 8.150 nan 0.000 0.488 135 A N -0.671 122.082 122.820 -0.112 0.000 2.365 135 A HA 0.553 4.873 4.320 0.001 0.000 0.318 135 A C 0.076 177.676 177.584 0.027 0.000 1.091 135 A CA -0.419 51.602 52.037 -0.026 0.000 0.763 135 A CB 0.823 19.819 19.000 -0.007 0.000 1.248 135 A HN 0.097 nan 8.150 nan 0.000 0.442 136 D N 0.071 120.523 120.400 0.086 0.000 2.144 136 D HA -0.034 4.607 4.640 0.001 0.000 0.200 136 D C 0.153 176.538 176.300 0.143 0.000 0.978 136 D CA 1.684 55.755 54.000 0.119 0.000 0.833 136 D CB 0.151 41.047 40.800 0.159 0.000 0.961 136 D HN 0.611 nan 8.370 nan 0.000 0.470 137 H N -1.065 118.007 119.070 0.004 0.000 3.079 137 H HA 0.356 4.912 4.556 0.001 0.000 0.356 137 H C -1.330 173.915 175.328 -0.139 0.000 1.221 137 H CA -0.532 55.442 56.048 -0.124 0.000 1.185 137 H CB 1.447 31.059 29.762 -0.250 0.000 1.882 137 H HN -0.203 nan 8.280 nan 0.000 0.543 138 I N 4.724 124.965 120.570 -0.549 0.000 2.382 138 I HA 0.140 4.311 4.170 0.001 0.000 0.285 138 I C -0.878 175.078 176.117 -0.269 0.000 1.007 138 I CA -0.648 60.508 61.300 -0.241 0.000 1.142 138 I CB 0.836 38.738 38.000 -0.164 0.000 1.289 138 I HN 0.357 nan 8.210 nan 0.000 0.453 139 Y N 6.816 127.219 120.300 0.171 0.000 2.350 139 Y HA 0.499 5.050 4.550 0.001 0.000 0.340 139 Y C -0.058 175.894 175.900 0.087 0.000 1.006 139 Y CA -0.377 57.833 58.100 0.183 0.000 1.166 139 Y CB 0.896 39.476 38.460 0.200 0.000 1.168 139 Y HN 0.334 nan 8.280 nan 0.000 0.502 140 L N 2.623 123.947 121.223 0.167 0.000 2.341 140 L HA 0.317 4.657 4.340 0.001 0.000 0.278 140 L C 1.165 178.065 176.870 0.049 0.000 1.005 140 L CA -0.598 54.296 54.840 0.091 0.000 0.818 140 L CB 2.106 44.193 42.059 0.047 0.000 1.259 140 L HN 0.746 nan 8.230 nan 0.000 0.418 141 S N 0.913 116.628 115.700 0.024 0.000 2.374 141 S HA -0.258 4.213 4.470 0.001 0.000 0.227 141 S C 1.379 175.947 174.600 -0.053 0.000 1.037 141 S CA 1.290 59.476 58.200 -0.023 0.000 1.024 141 S CB -0.286 62.903 63.200 -0.019 0.000 0.861 141 S HN 0.756 nan 8.310 nan 0.000 0.456 142 Q N 0.723 120.483 119.800 -0.068 0.000 2.170 142 Q HA -0.104 4.236 4.340 0.001 0.000 0.203 142 Q C 1.439 177.397 176.000 -0.070 0.000 0.976 142 Q CA 1.414 57.153 55.803 -0.106 0.000 0.858 142 Q CB -0.248 28.396 28.738 -0.157 0.000 0.907 142 Q HN 0.619 nan 8.270 nan 0.000 0.433 143 D N 0.157 120.535 120.400 -0.037 0.000 2.234 143 D HA -0.038 4.602 4.640 0.001 0.000 0.205 143 D C 1.680 177.959 176.300 -0.036 0.000 0.962 143 D CA 0.800 54.789 54.000 -0.019 0.000 0.855 143 D CB 0.209 41.018 40.800 0.015 0.000 0.951 143 D HN 0.236 nan 8.370 nan 0.000 0.500 144 L N -0.771 120.413 121.223 -0.065 0.000 2.416 144 L HA 0.212 4.552 4.340 0.001 0.000 0.216 144 L C 1.466 178.262 176.870 -0.124 0.000 1.098 144 L CA 0.473 55.227 54.840 -0.143 0.000 0.840 144 L CB 0.010 41.942 42.059 -0.213 0.000 0.981 144 L HN 0.069 nan 8.230 nan 0.000 0.462 145 G N 0.789 109.537 108.800 -0.088 0.000 2.147 145 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 145 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 145 G C 0.012 174.871 174.900 -0.069 0.000 1.005 145 G CA 0.454 45.512 45.100 -0.070 0.000 0.713 145 G HN 0.292 nan 8.290 nan 0.000 0.515 146 M N -1.291 118.258 119.600 -0.084 0.000 2.631 146 M HA 0.712 5.193 4.480 0.001 0.000 0.288 146 M C -0.001 176.251 176.300 -0.080 0.000 1.260 146 M CA -1.048 54.200 55.300 -0.086 0.000 0.842 146 M CB 2.476 34.999 32.600 -0.128 0.000 1.743 146 M HN 0.361 nan 8.290 nan 0.000 0.461 147 R N -0.038 120.417 120.500 -0.076 0.000 2.698 147 R HA 0.616 4.957 4.340 0.001 0.000 0.275 147 R C -1.627 174.606 176.300 -0.112 0.000 1.001 147 R CA -1.204 54.857 56.100 -0.066 0.000 0.896 147 R CB 1.754 32.053 30.300 -0.003 0.000 1.218 147 R HN 0.545 nan 8.270 nan 0.000 0.462 148 K N 1.961 122.283 120.400 -0.130 0.000 2.436 148 K HA 0.089 4.410 4.320 0.001 0.000 0.275 148 K C -1.832 174.784 176.600 0.026 0.000 0.999 148 K CA -1.279 54.936 56.287 -0.120 0.000 0.980 148 K CB 0.587 33.098 32.500 0.018 0.000 0.919 148 K HN 0.440 nan 8.250 nan 0.000 0.484 149 P HA 0.069 nan 4.420 nan 0.000 0.259 149 P C -0.980 176.396 177.300 0.128 0.000 1.530 149 P CA -0.056 63.144 63.100 0.167 0.000 1.022 149 P CB 0.166 31.988 31.700 0.204 0.000 1.514 150 E N 0.335 120.520 120.200 -0.025 0.000 2.415 150 E HA 0.157 4.508 4.350 0.001 0.000 0.263 150 E C 1.432 178.011 176.600 -0.035 0.000 0.995 150 E CA -0.140 56.246 56.400 -0.024 0.000 0.915 150 E CB 0.631 30.300 29.700 -0.053 0.000 0.951 150 E HN 0.056 nan 8.360 nan 0.000 0.449 151 A N 5.137 128.002 122.820 0.076 0.000 1.917 151 A HA -0.313 4.008 4.320 0.001 0.000 0.219 151 A C 2.023 179.639 177.584 0.054 0.000 1.182 151 A CA 2.115 54.233 52.037 0.134 0.000 0.633 151 A CB -0.530 18.518 19.000 0.080 0.000 0.819 151 A HN 0.813 nan 8.150 nan 0.000 0.448 152 R N -0.442 120.052 120.500 -0.009 0.000 2.127 152 R HA -0.028 4.312 4.340 0.001 0.000 0.238 152 R C 2.038 178.298 176.300 -0.066 0.000 1.134 152 R CA 1.678 57.764 56.100 -0.023 0.000 0.975 152 R CB -0.745 29.541 30.300 -0.023 0.000 0.865 152 R HN 0.499 nan 8.270 nan 0.000 0.447 153 I N 0.446 120.897 120.570 -0.199 0.000 2.252 153 I HA -0.245 3.925 4.170 0.001 0.000 0.245 153 I C 1.573 177.511 176.117 -0.298 0.000 1.102 153 I CA 1.227 62.353 61.300 -0.291 0.000 1.385 153 I CB 0.009 37.757 38.000 -0.419 0.000 1.064 153 I HN 0.086 nan 8.210 nan 0.000 0.414 154 Y N 1.084 121.296 120.300 -0.147 0.000 2.145 154 Y HA -0.278 4.273 4.550 0.001 0.000 0.286 154 Y C 2.685 178.488 175.900 -0.161 0.000 1.145 154 Y CA 1.406 59.376 58.100 -0.217 0.000 1.148 154 Y CB -1.085 37.228 38.460 -0.245 0.000 0.981 154 Y HN 0.227 nan 8.280 nan 0.000 0.507 155 Q N -1.018 118.813 119.800 0.051 0.000 2.096 155 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 155 Q C 2.236 178.221 176.000 -0.025 0.000 0.982 155 Q CA 1.710 57.519 55.803 0.009 0.000 0.850 155 Q CB -0.497 28.253 28.738 0.019 0.000 0.901 155 Q HN 0.592 nan 8.270 nan 0.000 0.422 156 H N 0.341 119.348 119.070 -0.104 0.000 2.319 156 H HA -0.128 4.428 4.556 0.001 0.000 0.299 156 H C 1.940 177.150 175.328 -0.196 0.000 1.092 156 H CA 1.729 57.705 56.048 -0.119 0.000 1.302 156 H CB 0.125 29.820 29.762 -0.112 0.000 1.373 156 H HN 0.099 nan 8.280 nan 0.000 0.497 157 V N 1.546 121.302 119.914 -0.263 0.000 2.261 157 V HA -0.267 3.854 4.120 0.001 0.000 0.246 157 V C 3.137 179.071 176.094 -0.266 0.000 1.047 157 V CA 1.623 63.621 62.300 -0.504 0.000 1.015 157 V CB -0.746 30.747 31.823 -0.551 0.000 0.642 157 V HN 0.314 nan 8.190 nan 0.000 0.446 158 L N -0.101 121.035 121.223 -0.146 0.000 2.013 158 L HA -0.300 4.041 4.340 0.001 0.000 0.212 158 L C 2.710 179.561 176.870 -0.031 0.000 1.073 158 L CA 2.350 57.163 54.840 -0.044 0.000 0.753 158 L CB -0.701 41.342 42.059 -0.027 0.000 0.890 158 L HN 0.468 nan 8.230 nan 0.000 0.432 159 Q N 0.127 119.869 119.800 -0.098 0.000 2.046 159 Q HA -0.212 4.129 4.340 0.001 0.000 0.200 159 Q C 2.272 178.205 176.000 -0.112 0.000 0.975 159 Q CA 1.736 57.478 55.803 -0.101 0.000 0.836 159 Q CB -0.070 28.592 28.738 -0.125 0.000 0.896 159 Q HN 0.489 nan 8.270 nan 0.000 0.428 160 A N 0.855 123.552 122.820 -0.204 0.000 1.930 160 A HA -0.156 4.165 4.320 0.001 0.000 0.217 160 A C 1.846 179.430 177.584 -0.000 0.000 1.175 160 A CA 1.500 53.449 52.037 -0.146 0.000 0.627 160 A CB -0.328 18.550 19.000 -0.204 0.000 0.815 160 A HN 0.407 nan 8.150 nan 0.000 0.443 161 E N -1.311 118.928 120.200 0.065 0.000 2.299 161 E HA 0.143 4.493 4.350 0.001 0.000 0.193 161 E C 1.135 177.921 176.600 0.311 0.000 0.998 161 E CA 0.738 57.279 56.400 0.235 0.000 0.851 161 E CB -0.286 29.570 29.700 0.260 0.000 0.795 161 E HN 0.814 nan 8.360 nan 0.000 0.492 162 G N 1.388 110.284 108.800 0.159 0.000 2.291 162 G HA2 -0.260 3.700 3.960 0.001 0.000 0.271 162 G HA3 -0.260 3.700 3.960 0.001 0.000 0.271 162 G C -0.339 174.490 174.900 -0.119 0.000 1.099 162 G CA 0.056 45.159 45.100 0.004 0.000 0.919 162 G HN 0.132 nan 8.290 nan 0.000 0.496 163 F N 0.526 120.456 119.950 -0.033 0.000 2.551 163 F HA 0.672 5.199 4.527 0.001 0.000 0.316 163 F C 0.847 176.618 175.800 -0.048 0.000 1.089 163 F CA -0.304 57.676 58.000 -0.032 0.000 0.915 163 F CB 2.125 41.105 39.000 -0.033 0.000 1.186 163 F HN 0.338 nan 8.300 nan 0.000 0.456 164 S N 2.261 118.026 115.700 0.108 0.000 2.603 164 S HA 0.330 4.800 4.470 0.001 0.000 0.268 164 S C -2.116 172.511 174.600 0.044 0.000 1.317 164 S CA -1.059 57.168 58.200 0.045 0.000 1.012 164 S CB 1.464 64.670 63.200 0.010 0.000 0.926 164 S HN 0.371 nan 8.310 nan 0.000 0.539 165 P HA -0.131 nan 4.420 nan 0.000 0.216 165 P C 1.649 178.921 177.300 -0.046 0.000 1.150 165 P CA 1.784 64.860 63.100 -0.040 0.000 0.843 165 P CB -0.228 31.440 31.700 -0.052 0.000 0.787 166 S N -1.840 113.844 115.700 -0.026 0.000 2.453 166 S HA -0.082 4.389 4.470 0.001 0.000 0.231 166 S C 1.272 175.858 174.600 -0.022 0.000 1.005 166 S CA 0.981 59.163 58.200 -0.029 0.000 0.949 166 S CB -0.866 62.323 63.200 -0.018 0.000 0.774 166 S HN 0.066 nan 8.310 nan 0.000 0.510 167 D N 1.622 122.033 120.400 0.017 0.000 2.325 167 D HA 0.205 4.845 4.640 0.001 0.000 0.225 167 D C -0.323 175.955 176.300 -0.036 0.000 1.096 167 D CA 0.366 54.402 54.000 0.059 0.000 0.844 167 D CB 0.432 41.361 40.800 0.216 0.000 0.925 167 D HN 0.350 nan 8.370 nan 0.000 0.513 168 T N -0.034 114.448 114.554 -0.120 0.000 2.841 168 T HA 0.517 4.867 4.350 0.001 0.000 0.283 168 T C -0.214 174.316 174.700 -0.284 0.000 1.000 168 T CA -0.583 61.377 62.100 -0.233 0.000 0.977 168 T CB 2.724 71.495 68.868 -0.163 0.000 0.979 168 T HN -0.327 nan 8.240 nan 0.000 0.446 169 V N 3.792 123.464 119.914 -0.403 0.000 2.588 169 V HA 0.653 4.774 4.120 0.001 0.000 0.304 169 V C -1.192 174.707 176.094 -0.326 0.000 1.042 169 V CA -0.918 61.133 62.300 -0.415 0.000 0.877 169 V CB 1.603 33.135 31.823 -0.485 0.000 0.996 169 V HN 0.841 nan 8.190 nan 0.000 0.425 170 F N 5.829 125.424 119.950 -0.592 0.000 2.518 170 F HA 0.799 5.326 4.527 0.001 0.000 0.323 170 F C -1.469 173.965 175.800 -0.610 0.000 1.129 170 F CA -1.700 56.029 58.000 -0.452 0.000 0.920 170 F CB 1.488 40.309 39.000 -0.299 0.000 1.160 170 F HN 0.334 nan 8.300 nan 0.000 0.440 171 F N 4.918 124.431 119.950 -0.728 0.000 2.458 171 F HA 0.502 5.029 4.527 0.001 0.000 0.336 171 F C -0.201 175.096 175.800 -0.838 0.000 1.114 171 F CA -0.516 57.065 58.000 -0.699 0.000 0.987 171 F CB 1.485 40.240 39.000 -0.409 0.000 1.130 171 F HN 0.422 nan 8.300 nan 0.000 0.458 172 D N 1.838 121.925 120.400 -0.523 0.000 2.717 172 D HA 0.072 4.712 4.640 0.001 0.000 0.223 172 D C -0.704 175.514 176.300 -0.138 0.000 1.240 172 D CA -0.316 53.485 54.000 -0.332 0.000 0.801 172 D CB 2.124 42.641 40.800 -0.472 0.000 1.556 172 D HN 0.665 nan 8.370 nan 0.000 0.462 173 D N 1.078 121.458 120.400 -0.034 0.000 2.339 173 D HA -0.050 4.590 4.640 0.001 0.000 0.217 173 D C 0.055 176.360 176.300 0.008 0.000 1.050 173 D CA -0.166 53.831 54.000 -0.005 0.000 0.856 173 D CB 0.280 41.091 40.800 0.018 0.000 0.922 173 D HN 0.162 nan 8.370 nan 0.000 0.518 174 N N 0.698 119.410 118.700 0.020 0.000 2.424 174 N HA 0.266 5.007 4.740 0.001 0.000 0.271 174 N C 0.766 176.304 175.510 0.047 0.000 0.985 174 N CA -0.164 52.913 53.050 0.045 0.000 0.921 174 N CB 1.933 40.465 38.487 0.076 0.000 1.149 174 N HN -0.043 nan 8.380 nan 0.000 0.492 175 A N 3.800 126.641 122.820 0.036 0.000 1.908 175 A HA -0.168 4.153 4.320 0.001 0.000 0.218 175 A C 1.449 179.065 177.584 0.054 0.000 1.181 175 A CA 1.468 53.523 52.037 0.031 0.000 0.627 175 A CB -0.204 18.810 19.000 0.023 0.000 0.818 175 A HN 0.758 nan 8.150 nan 0.000 0.445 176 D N 0.236 120.679 120.400 0.072 0.000 2.117 176 D HA -0.136 4.504 4.640 0.001 0.000 0.197 176 D C 1.588 177.974 176.300 0.143 0.000 0.987 176 D CA 1.349 55.404 54.000 0.092 0.000 0.829 176 D CB -0.467 40.389 40.800 0.094 0.000 0.961 176 D HN 0.383 nan 8.370 nan 0.000 0.460 177 N N 0.765 119.578 118.700 0.189 0.000 2.120 177 N HA -0.106 4.634 4.740 0.001 0.000 0.188 177 N C 1.891 177.603 175.510 0.336 0.000 1.024 177 N CA 0.434 53.689 53.050 0.342 0.000 0.852 177 N CB -0.287 38.442 38.487 0.403 0.000 1.003 177 N HN 0.182 nan 8.380 nan 0.000 0.424 178 I N 1.225 121.906 120.570 0.186 0.000 2.163 178 I HA -0.210 3.961 4.170 0.001 0.000 0.243 178 I C 2.321 178.455 176.117 0.027 0.000 1.085 178 I CA 1.193 62.544 61.300 0.086 0.000 1.347 178 I CB -1.201 36.786 38.000 -0.020 0.000 1.044 178 I HN 0.169 nan 8.210 nan 0.000 0.408 179 E N 1.387 121.606 120.200 0.032 0.000 2.058 179 E HA -0.176 4.174 4.350 0.001 0.000 0.194 179 E C 2.259 178.854 176.600 -0.009 0.000 0.997 179 E CA 1.820 58.225 56.400 0.008 0.000 0.801 179 E CB -0.735 28.980 29.700 0.025 0.000 0.746 179 E HN 0.427 nan 8.360 nan 0.000 0.450 180 G N -0.088 108.733 108.800 0.035 0.000 2.422 180 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 180 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 180 G C 1.665 176.439 174.900 -0.210 0.000 1.146 180 G CA 1.113 46.246 45.100 0.056 0.000 0.769 180 G HN 0.462 nan 8.290 nan 0.000 0.547 181 A N 0.909 123.395 122.820 -0.557 0.000 1.898 181 A HA 0.022 4.343 4.320 0.001 0.000 0.214 181 A C 2.264 179.639 177.584 -0.349 0.000 1.183 181 A CA 1.518 53.048 52.037 -0.845 0.000 0.622 181 A CB -0.379 18.052 19.000 -0.948 0.000 0.824 181 A HN 0.293 nan 8.150 nan 0.000 0.444 182 N N 0.341 118.925 118.700 -0.195 0.000 2.094 182 N HA -0.195 4.545 4.740 0.001 0.000 0.191 182 N C 1.786 177.236 175.510 -0.099 0.000 1.023 182 N CA 1.620 54.598 53.050 -0.120 0.000 0.857 182 N CB -0.464 37.977 38.487 -0.077 0.000 1.013 182 N HN 0.623 nan 8.380 nan 0.000 0.426 183 Q N -0.141 119.608 119.800 -0.086 0.000 2.297 183 Q HA -0.040 4.300 4.340 0.001 0.000 0.208 183 Q C 1.329 177.296 176.000 -0.056 0.000 0.981 183 Q CA 0.667 56.438 55.803 -0.053 0.000 0.876 183 Q CB 0.011 28.733 28.738 -0.026 0.000 0.921 183 Q HN 0.430 nan 8.270 nan 0.000 0.446 184 L N -1.208 119.962 121.223 -0.088 0.000 2.607 184 L HA 0.209 4.549 4.340 0.001 0.000 0.228 184 L C 1.016 177.838 176.870 -0.080 0.000 1.123 184 L CA 0.241 55.036 54.840 -0.074 0.000 0.890 184 L CB 0.291 42.302 42.059 -0.080 0.000 1.103 184 L HN 0.297 nan 8.230 nan 0.000 0.468 185 G N 1.089 109.837 108.800 -0.087 0.000 2.136 185 G HA2 -0.275 3.685 3.960 0.001 0.000 0.242 185 G HA3 -0.275 3.685 3.960 0.001 0.000 0.242 185 G C 0.202 175.044 174.900 -0.096 0.000 0.989 185 G CA -0.222 44.831 45.100 -0.078 0.000 0.682 185 G HN 0.289 nan 8.290 nan 0.000 0.522 186 I N 1.679 122.168 120.570 -0.135 0.000 2.529 186 I HA 0.193 4.364 4.170 0.001 0.000 0.284 186 I C 1.014 177.046 176.117 -0.142 0.000 1.082 186 I CA -0.107 61.101 61.300 -0.154 0.000 1.406 186 I CB 0.950 38.814 38.000 -0.226 0.000 1.405 186 I HN 0.030 nan 8.210 nan 0.000 0.548 187 T N 5.242 119.707 114.554 -0.147 0.000 2.751 187 T HA 0.130 4.481 4.350 0.001 0.000 0.290 187 T C 0.012 174.577 174.700 -0.226 0.000 0.919 187 T CA -0.128 61.874 62.100 -0.163 0.000 1.136 187 T CB -0.061 68.714 68.868 -0.155 0.000 0.875 187 T HN 0.536 nan 8.240 nan 0.000 0.532 188 S N 4.098 119.674 115.700 -0.207 0.000 2.552 188 S HA 0.496 4.966 4.470 0.001 0.000 0.314 188 S C -0.341 174.072 174.600 -0.313 0.000 1.099 188 S CA -0.853 57.205 58.200 -0.237 0.000 1.070 188 S CB 0.804 63.957 63.200 -0.078 0.000 0.998 188 S HN 0.498 nan 8.310 nan 0.000 0.474 189 I N 3.662 123.923 120.570 -0.515 0.000 2.354 189 I HA 0.270 4.441 4.170 0.001 0.000 0.286 189 I C -0.219 175.744 176.117 -0.256 0.000 1.007 189 I CA -0.804 60.262 61.300 -0.391 0.000 1.167 189 I CB 1.105 38.761 38.000 -0.572 0.000 1.320 189 I HN 0.521 nan 8.210 nan 0.000 0.458 190 L N 8.345 129.485 121.223 -0.139 0.000 2.534 190 L HA 0.089 4.429 4.340 0.001 0.000 0.271 190 L C -0.063 176.797 176.870 -0.017 0.000 1.178 190 L CA 0.444 55.235 54.840 -0.081 0.000 0.907 190 L CB 0.625 42.657 42.059 -0.045 0.000 1.164 190 L HN 0.319 nan 8.230 nan 0.000 0.482 191 V N 7.444 127.357 119.914 -0.003 0.000 2.389 191 V HA 0.139 4.260 4.120 0.001 0.000 0.264 191 V C 1.118 177.226 176.094 0.024 0.000 1.049 191 V CA -0.157 62.166 62.300 0.039 0.000 0.932 191 V CB 0.408 32.258 31.823 0.046 0.000 1.011 191 V HN 0.852 nan 8.190 nan 0.000 0.475 192 K N 2.630 123.048 120.400 0.029 0.000 2.211 192 K HA 0.126 4.446 4.320 0.001 0.000 0.201 192 K C 0.119 176.733 176.600 0.023 0.000 1.052 192 K CA 0.845 57.146 56.287 0.023 0.000 0.973 192 K CB 0.268 32.782 32.500 0.023 0.000 0.766 192 K HN 0.971 nan 8.250 nan 0.000 0.466 193 D N -1.756 118.660 120.400 0.026 0.000 2.865 193 D HA -0.065 4.576 4.640 0.001 0.000 0.343 193 D C -0.084 176.229 176.300 0.023 0.000 1.372 193 D CA -0.822 53.192 54.000 0.022 0.000 0.862 193 D CB 0.234 41.046 40.800 0.020 0.000 1.425 193 D HN -0.106 nan 8.370 nan 0.000 0.501 194 K N -1.039 119.371 120.400 0.017 0.000 2.442 194 K HA -0.099 4.222 4.320 0.001 0.000 0.198 194 K C 1.236 177.847 176.600 0.019 0.000 1.044 194 K CA 1.810 58.105 56.287 0.013 0.000 0.948 194 K CB -0.568 31.936 32.500 0.007 0.000 0.762 194 K HN 0.488 nan 8.250 nan 0.000 0.472 195 T N -2.359 112.212 114.554 0.027 0.000 3.035 195 T HA -0.008 4.343 4.350 0.001 0.000 0.259 195 T C 1.801 176.535 174.700 0.057 0.000 1.078 195 T CA 1.027 63.149 62.100 0.037 0.000 1.132 195 T CB -0.405 68.483 68.868 0.033 0.000 0.900 195 T HN 0.181 nan 8.240 nan 0.000 0.480 196 T N 2.629 117.219 114.554 0.060 0.000 2.635 196 T HA -0.027 4.324 4.350 0.001 0.000 0.267 196 T C 1.825 176.597 174.700 0.120 0.000 1.040 196 T CA 1.761 63.917 62.100 0.093 0.000 1.156 196 T CB -0.469 68.454 68.868 0.093 0.000 0.863 196 T HN 0.383 nan 8.240 nan 0.000 0.430 197 I N 1.306 121.909 120.570 0.054 0.000 2.202 197 I HA -0.076 4.094 4.170 0.001 0.000 0.242 197 I C -0.713 175.533 176.117 0.214 0.000 1.091 197 I CA 0.993 62.309 61.300 0.027 0.000 1.368 197 I CB -1.046 36.879 38.000 -0.126 0.000 1.058 197 I HN 0.195 nan 8.210 nan 0.000 0.410 198 P HA -0.153 nan 4.420 nan 0.000 0.215 198 P C 0.956 178.353 177.300 0.162 0.000 1.157 198 P CA 1.492 64.679 63.100 0.145 0.000 0.868 198 P CB -0.050 31.693 31.700 0.071 0.000 0.788 199 D N -1.766 118.709 120.400 0.125 0.000 2.123 199 D HA -0.208 4.433 4.640 0.001 0.000 0.196 199 D C 1.912 178.273 176.300 0.101 0.000 0.992 199 D CA 1.200 55.258 54.000 0.098 0.000 0.833 199 D CB -1.119 39.728 40.800 0.079 0.000 0.954 199 D HN 0.222 nan 8.370 nan 0.000 0.455 200 Y N -0.139 120.162 120.300 0.002 0.000 2.165 200 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 200 Y C 1.794 177.562 175.900 -0.219 0.000 1.155 200 Y CA 1.563 59.591 58.100 -0.120 0.000 1.164 200 Y CB -0.254 38.121 38.460 -0.143 0.000 0.978 200 Y HN -0.115 nan 8.280 nan 0.000 0.513 201 F N -1.135 118.936 119.950 0.202 0.000 2.698 201 F HA 0.204 4.731 4.527 0.001 0.000 0.295 201 F C 2.200 178.018 175.800 0.031 0.000 1.124 201 F CA 0.507 58.576 58.000 0.115 0.000 1.426 201 F CB -0.528 38.549 39.000 0.127 0.000 1.120 201 F HN 0.120 nan 8.300 nan 0.000 0.583 202 A N 0.205 123.121 122.820 0.159 0.000 1.855 202 A HA -0.051 4.270 4.320 0.001 0.000 0.213 202 A C 1.533 179.131 177.584 0.022 0.000 1.195 202 A CA 0.642 52.729 52.037 0.083 0.000 0.610 202 A CB -0.420 18.619 19.000 0.066 0.000 0.837 202 A HN 0.157 nan 8.150 nan 0.000 0.444 203 K N 0.532 120.918 120.400 -0.023 0.000 3.000 203 K HA 0.406 4.727 4.320 0.001 0.000 0.265 203 K C -0.872 175.652 176.600 -0.127 0.000 1.260 203 K CA 0.145 56.395 56.287 -0.062 0.000 1.209 203 K CB -0.478 31.987 32.500 -0.058 0.000 1.484 203 K HN 0.234 nan 8.250 nan 0.000 0.283 204 V N 0.000 119.860 119.914 -0.090 0.000 2.409 204 V HA 0.000 4.121 4.120 0.001 0.000 0.244 204 V CA 0.000 62.243 62.300 -0.094 0.000 1.235 204 V CB 0.000 31.750 31.823 -0.122 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556