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 1i04_1_A DATA FIRST_RESID 19 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEN DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRcLQ 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.636 176.600 0.061 0.000 1.382 19 E CA 0.000 56.468 56.400 0.114 0.000 0.976 19 E CB 0.000 29.803 29.700 0.172 0.000 0.812 20 E N 1.397 121.626 120.200 0.048 0.000 2.256 20 E HA 0.831 5.180 4.350 -0.001 0.000 0.267 20 E C -1.184 175.421 176.600 0.009 0.000 0.892 20 E CA -0.907 55.482 56.400 -0.020 0.000 0.775 20 E CB 2.160 31.913 29.700 0.088 0.000 1.207 20 E HN 0.543 nan 8.360 nan 0.000 0.420 21 A N 1.207 123.997 122.820 -0.050 0.000 2.610 21 A HA 0.658 4.978 4.320 -0.001 0.000 0.291 21 A C -1.135 176.474 177.584 0.042 0.000 1.086 21 A CA -0.764 51.313 52.037 0.066 0.000 0.677 21 A CB 1.586 20.717 19.000 0.218 0.000 1.278 21 A HN 0.551 nan 8.150 nan 0.000 0.414 22 S N -0.343 115.377 115.700 0.033 0.000 2.578 22 S HA 0.574 5.044 4.470 -0.001 0.000 0.301 22 S C 0.995 175.377 174.600 -0.363 0.000 1.091 22 S CA 0.223 58.358 58.200 -0.108 0.000 1.032 22 S CB 1.519 64.687 63.200 -0.052 0.000 1.064 22 S HN 1.890 nan 8.310 nan 0.000 0.508 23 S N 0.663 115.901 115.700 -0.770 0.000 2.423 23 S HA -0.143 4.326 4.470 -0.001 0.000 0.231 23 S C 1.735 176.082 174.600 -0.422 0.000 1.014 23 S CA 1.338 58.759 58.200 -1.298 0.000 0.965 23 S CB -1.492 61.125 63.200 -0.971 0.000 0.785 23 S HN 1.038 nan 8.310 nan 0.000 0.495 24 T N -0.989 113.430 114.554 -0.225 0.000 3.067 24 T HA 0.313 4.662 4.350 -0.001 0.000 0.261 24 T C 1.219 175.900 174.700 -0.032 0.000 1.110 24 T CA 0.334 62.378 62.100 -0.093 0.000 1.113 24 T CB -0.789 68.044 68.868 -0.058 0.000 0.917 24 T HN 0.479 nan 8.240 nan 0.000 0.499 25 G N 0.744 109.533 108.800 -0.019 0.000 2.631 25 G HA2 0.303 4.263 3.960 -0.001 0.000 0.271 25 G HA3 0.303 4.263 3.960 -0.001 0.000 0.271 25 G C 0.769 175.717 174.900 0.080 0.000 1.302 25 G CA -0.725 44.398 45.100 0.039 0.000 1.002 25 G HN 0.142 nan 8.290 nan 0.000 0.519 26 R N -0.418 120.134 120.500 0.087 0.000 2.189 26 R HA 0.039 4.378 4.340 -0.001 0.000 0.203 26 R C 1.160 177.535 176.300 0.126 0.000 1.012 26 R CA 0.289 56.444 56.100 0.092 0.000 1.015 26 R CB -0.119 30.220 30.300 0.064 0.000 0.938 26 R HN 0.479 nan 8.270 nan 0.000 0.472 27 N N 0.480 119.272 118.700 0.153 0.000 2.276 27 N HA -0.017 4.722 4.740 -0.001 0.000 0.212 27 N C -0.147 175.521 175.510 0.263 0.000 1.127 27 N CA -0.109 53.043 53.050 0.169 0.000 0.834 27 N CB 0.036 38.610 38.487 0.146 0.000 1.014 27 N HN -0.012 nan 8.380 nan 0.000 0.491 28 F N 2.339 122.363 119.950 0.122 0.000 2.529 28 F HA 0.115 4.642 4.527 -0.001 0.000 0.365 28 F C 0.680 176.576 175.800 0.160 0.000 1.102 28 F CA -0.318 57.791 58.000 0.181 0.000 1.271 28 F CB 0.467 39.555 39.000 0.146 0.000 1.120 28 F HN -0.106 nan 8.300 nan 0.000 0.579 29 N N 5.870 124.307 118.700 -0.439 0.000 2.804 29 N HA 0.069 4.809 4.740 -0.001 0.000 0.251 29 N C 0.625 175.659 175.510 -0.793 0.000 1.250 29 N CA -0.146 52.607 53.050 -0.495 0.000 0.820 29 N CB 1.023 39.236 38.487 -0.457 0.000 1.156 29 N HN 0.625 nan 8.380 nan 0.000 0.512 30 V N 2.438 121.877 119.914 -0.792 0.000 2.469 30 V HA -0.190 3.929 4.120 -0.001 0.000 0.251 30 V C 2.014 177.981 176.094 -0.211 0.000 1.064 30 V CA 2.073 64.075 62.300 -0.496 0.000 1.066 30 V CB -0.156 31.667 31.823 0.000 0.000 0.667 30 V HN 0.572 nan 8.190 nan 0.000 0.461 31 E N 0.553 120.635 120.200 -0.197 0.000 2.160 31 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 31 E C 2.120 178.632 176.600 -0.146 0.000 0.991 31 E CA 1.511 57.835 56.400 -0.127 0.000 0.810 31 E CB -0.304 29.323 29.700 -0.123 0.000 0.742 31 E HN 0.627 nan 8.360 nan 0.000 0.466 32 K N -0.007 120.225 120.400 -0.281 0.000 2.504 32 K HA -0.015 4.304 4.320 -0.001 0.000 0.195 32 K C 1.669 178.290 176.600 0.036 0.000 1.036 32 K CA 1.002 57.110 56.287 -0.297 0.000 0.984 32 K CB -0.184 31.763 32.500 -0.922 0.000 0.788 32 K HN 0.432 nan 8.250 nan 0.000 0.488 33 I N -2.284 118.380 120.570 0.156 0.000 3.875 33 I HA 0.089 4.259 4.170 -0.001 0.000 0.329 33 I C 0.166 176.508 176.117 0.374 0.000 1.295 33 I CA -0.585 60.964 61.300 0.415 0.000 1.129 33 I CB -0.238 37.969 38.000 0.345 0.000 1.008 33 I HN -0.131 nan 8.210 nan 0.000 0.413 34 N N 2.085 120.870 118.700 0.142 0.000 2.453 34 N HA 0.456 5.196 4.740 -0.001 0.000 0.253 34 N C 0.413 175.919 175.510 -0.006 0.000 1.252 34 N CA 1.808 54.895 53.050 0.062 0.000 0.917 34 N CB 0.595 39.088 38.487 0.010 0.000 1.117 34 N HN 0.633 nan 8.380 nan 0.000 0.442 35 G N 0.926 109.674 108.800 -0.087 0.000 2.466 35 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.316 35 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.316 35 G C -0.959 173.776 174.900 -0.275 0.000 1.270 35 G CA -0.428 44.555 45.100 -0.195 0.000 0.982 35 G HN 0.818 nan 8.290 nan 0.000 0.506 36 E N -0.645 119.348 120.200 -0.345 0.000 2.392 36 E HA 0.470 4.820 4.350 -0.001 0.000 0.264 36 E C -0.576 175.684 176.600 -0.568 0.000 1.024 36 E CA -0.246 55.940 56.400 -0.357 0.000 0.903 36 E CB 0.462 29.999 29.700 -0.272 0.000 0.963 36 E HN 0.467 nan 8.360 nan 0.000 0.432 37 W N 0.762 121.873 121.300 -0.316 0.000 3.018 37 W HA 0.365 5.024 4.660 -0.000 0.000 0.352 37 W C -1.056 175.218 176.519 -0.408 0.000 1.230 37 W CA -0.597 56.617 57.345 -0.218 0.000 1.162 37 W CB 1.495 30.855 29.460 -0.166 0.000 1.483 37 W HN 0.561 nan 8.180 nan 0.000 0.584 38 H N -0.703 118.631 119.070 0.440 0.000 2.894 38 H HA 0.405 4.960 4.556 -0.001 0.000 0.367 38 H C -0.758 174.814 175.328 0.405 0.000 1.144 38 H CA -0.871 55.379 56.048 0.338 0.000 1.180 38 H CB 1.879 31.779 29.762 0.230 0.000 1.758 38 H HN 0.039 nan 8.280 nan 0.000 0.541 39 T N 3.748 118.602 114.554 0.500 0.000 2.779 39 T HA 0.096 4.446 4.350 -0.001 0.000 0.296 39 T C 1.054 175.838 174.700 0.141 0.000 0.938 39 T CA -0.154 62.127 62.100 0.302 0.000 1.119 39 T CB 0.264 69.244 68.868 0.186 0.000 0.891 39 T HN 0.384 nan 8.240 nan 0.000 0.526 40 I N 2.670 123.196 120.570 -0.074 0.000 2.899 40 I HA 0.351 4.520 4.170 -0.001 0.000 0.257 40 I C 0.762 176.793 176.117 -0.143 0.000 1.115 40 I CA 0.751 62.009 61.300 -0.070 0.000 1.451 40 I CB -0.183 37.754 38.000 -0.105 0.000 1.251 40 I HN 0.505 nan 8.210 nan 0.000 0.456 41 I N 1.513 121.889 120.570 -0.324 0.000 2.686 41 I HA 0.380 4.550 4.170 -0.001 0.000 0.295 41 I C -1.039 174.914 176.117 -0.274 0.000 1.114 41 I CA -0.444 60.703 61.300 -0.255 0.000 1.038 41 I CB 3.150 40.993 38.000 -0.262 0.000 1.238 41 I HN -0.131 nan 8.210 nan 0.000 0.420 42 L N 4.399 125.577 121.223 -0.075 0.000 2.354 42 L HA 0.940 5.279 4.340 -0.001 0.000 0.269 42 L C -0.507 176.431 176.870 0.113 0.000 1.005 42 L CA -0.654 54.187 54.840 0.001 0.000 0.819 42 L CB 2.181 44.212 42.059 -0.046 0.000 1.311 42 L HN 0.755 nan 8.230 nan 0.000 0.423 43 A N 1.471 124.380 122.820 0.148 0.000 2.547 43 A HA 0.780 5.100 4.320 -0.001 0.000 0.297 43 A C -1.190 176.437 177.584 0.072 0.000 1.056 43 A CA -0.437 51.661 52.037 0.102 0.000 0.688 43 A CB 2.173 21.229 19.000 0.093 0.000 1.282 43 A HN 0.508 nan 8.150 nan 0.000 0.400 44 S N 0.027 115.749 115.700 0.036 0.000 2.537 44 S HA 0.493 4.962 4.470 -0.001 0.000 0.270 44 S C -0.442 174.166 174.600 0.013 0.000 1.142 44 S CA 0.093 58.317 58.200 0.041 0.000 0.870 44 S CB 1.289 64.473 63.200 -0.026 0.000 1.112 44 S HN 0.868 nan 8.310 nan 0.000 0.466 45 D N 2.143 122.575 120.400 0.052 0.000 2.363 45 D HA 0.062 4.702 4.640 -0.001 0.000 0.226 45 D C 0.394 176.683 176.300 -0.019 0.000 1.020 45 D CA 0.503 54.520 54.000 0.028 0.000 0.892 45 D CB -0.032 40.804 40.800 0.059 0.000 0.900 45 D HN 0.389 nan 8.370 nan 0.000 0.531 46 K N 0.592 120.935 120.400 -0.095 0.000 2.679 46 K HA 0.248 4.568 4.320 -0.001 0.000 0.188 46 K C 0.819 177.282 176.600 -0.228 0.000 1.055 46 K CA -0.673 55.497 56.287 -0.195 0.000 1.006 46 K CB 0.439 32.723 32.500 -0.359 0.000 1.317 46 K HN -0.205 nan 8.250 nan 0.000 0.584 47 R N 1.708 122.134 120.500 -0.123 0.000 2.140 47 R HA -0.263 4.077 4.340 -0.001 0.000 0.250 47 R C 1.433 177.671 176.300 -0.103 0.000 1.150 47 R CA 2.646 58.691 56.100 -0.092 0.000 0.966 47 R CB 0.015 30.285 30.300 -0.050 0.000 0.869 47 R HN 0.745 nan 8.270 nan 0.000 0.445 48 E N 0.189 120.321 120.200 -0.113 0.000 2.130 48 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 48 E C 1.414 177.952 176.600 -0.103 0.000 0.998 48 E CA 1.221 57.566 56.400 -0.092 0.000 0.806 48 E CB -0.154 29.494 29.700 -0.087 0.000 0.738 48 E HN 0.165 nan 8.360 nan 0.000 0.459 49 K N 0.918 121.194 120.400 -0.208 0.000 2.211 49 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 49 K C 2.145 178.739 176.600 -0.010 0.000 1.047 49 K CA 1.476 57.648 56.287 -0.191 0.000 0.935 49 K CB -0.218 31.876 32.500 -0.677 0.000 0.728 49 K HN 0.613 nan 8.250 nan 0.000 0.452 50 I N -2.272 118.275 120.570 -0.038 0.000 3.974 50 I HA 0.227 4.397 4.170 -0.001 0.000 0.334 50 I C -0.016 176.104 176.117 0.006 0.000 1.437 50 I CA -0.502 60.803 61.300 0.010 0.000 1.113 50 I CB 0.270 38.273 38.000 0.005 0.000 1.063 50 I HN -0.175 nan 8.210 nan 0.000 0.400 51 E N 1.718 121.919 120.200 0.003 0.000 2.292 51 E HA 0.188 4.538 4.350 -0.001 0.000 0.258 51 E C -0.556 176.066 176.600 0.037 0.000 1.115 51 E CA -0.938 55.472 56.400 0.017 0.000 0.929 51 E CB 0.673 30.374 29.700 0.003 0.000 1.161 51 E HN 0.154 nan 8.360 nan 0.000 0.453 52 D N 1.452 121.881 120.400 0.048 0.000 2.658 52 D HA -0.112 4.528 4.640 -0.001 0.000 0.230 52 D C 0.068 176.398 176.300 0.050 0.000 1.118 52 D CA 0.973 55.009 54.000 0.061 0.000 0.848 52 D CB 0.119 40.949 40.800 0.050 0.000 1.160 52 D HN 0.455 nan 8.370 nan 0.000 0.497 53 N N -0.119 118.620 118.700 0.064 0.000 2.936 53 N HA -0.156 4.583 4.740 -0.001 0.000 0.236 53 N C 0.501 176.036 175.510 0.041 0.000 0.930 53 N CA 1.272 54.352 53.050 0.051 0.000 0.966 53 N CB -1.180 37.329 38.487 0.036 0.000 1.090 53 N HN 0.559 nan 8.380 nan 0.000 0.592 54 G N -0.165 108.662 108.800 0.044 0.000 2.441 54 G HA2 0.174 4.134 3.960 -0.001 0.000 0.243 54 G HA3 0.174 4.134 3.960 -0.001 0.000 0.243 54 G C 0.953 175.892 174.900 0.065 0.000 1.281 54 G CA -0.235 44.894 45.100 0.048 0.000 0.854 54 G HN 0.170 nan 8.290 nan 0.000 0.560 55 N N 0.700 119.446 118.700 0.078 0.000 2.443 55 N HA -0.080 4.659 4.740 -0.001 0.000 0.184 55 N C 0.968 176.398 175.510 -0.133 0.000 1.037 55 N CA 0.850 53.887 53.050 -0.022 0.000 0.896 55 N CB -0.089 38.315 38.487 -0.139 0.000 0.959 55 N HN 0.520 nan 8.380 nan 0.000 0.442 56 F N -0.124 119.861 119.950 0.059 0.000 2.653 56 F HA 0.270 4.796 4.527 -0.001 0.000 0.304 56 F C 1.103 176.856 175.800 -0.078 0.000 1.092 56 F CA -0.436 57.585 58.000 0.035 0.000 1.279 56 F CB 0.197 39.267 39.000 0.116 0.000 1.044 56 F HN -0.228 nan 8.300 nan 0.000 0.564 57 R N 2.219 122.728 120.500 0.015 0.000 3.268 57 R HA 0.309 4.649 4.340 -0.001 0.000 0.217 57 R C -1.093 175.067 176.300 -0.233 0.000 1.568 57 R CA 0.022 56.058 56.100 -0.108 0.000 1.322 57 R CB -0.568 29.721 30.300 -0.017 0.000 1.280 57 R HN 0.237 nan 8.270 nan 0.000 0.667 58 L N 4.033 125.068 121.223 -0.314 0.000 2.307 58 L HA 0.434 4.773 4.340 -0.001 0.000 0.284 58 L C -0.673 176.074 176.870 -0.206 0.000 1.023 58 L CA -0.846 53.820 54.840 -0.290 0.000 0.810 58 L CB 1.407 43.077 42.059 -0.648 0.000 1.231 58 L HN 0.304 nan 8.230 nan 0.000 0.423 59 F N 3.743 123.845 119.950 0.253 0.000 2.335 59 F HA 0.286 4.813 4.527 -0.000 0.000 0.365 59 F C 0.225 176.249 175.800 0.374 0.000 1.122 59 F CA -0.607 57.576 58.000 0.305 0.000 1.151 59 F CB 0.976 40.115 39.000 0.232 0.000 1.282 59 F HN 0.267 nan 8.300 nan 0.000 0.513 60 L N 4.140 125.625 121.223 0.435 0.000 2.456 60 L HA 0.175 4.515 4.340 -0.001 0.000 0.272 60 L C 0.851 177.718 176.870 -0.006 0.000 1.189 60 L CA 0.754 55.590 54.840 -0.007 0.000 0.846 60 L CB 0.478 42.350 42.059 -0.311 0.000 1.111 60 L HN 0.600 nan 8.230 nan 0.000 0.475 61 E N 2.574 122.673 120.200 -0.169 0.000 2.399 61 E HA 0.200 4.549 4.350 -0.001 0.000 0.206 61 E C -0.234 176.250 176.600 -0.193 0.000 0.812 61 E CA 0.125 56.452 56.400 -0.122 0.000 1.138 61 E CB 0.834 30.527 29.700 -0.012 0.000 1.140 61 E HN 0.597 nan 8.360 nan 0.000 0.536 62 Q N 0.208 119.846 119.800 -0.270 0.000 2.391 62 Q HA 0.516 4.855 4.340 -0.001 0.000 0.279 62 Q C -1.028 174.741 176.000 -0.386 0.000 1.028 62 Q CA -0.340 55.280 55.803 -0.306 0.000 0.836 62 Q CB 3.016 31.530 28.738 -0.373 0.000 1.414 62 Q HN 0.045 nan 8.270 nan 0.000 0.397 63 I N 2.327 122.708 120.570 -0.315 0.000 2.447 63 I HA 0.309 4.479 4.170 -0.001 0.000 0.287 63 I C -0.750 175.184 176.117 -0.305 0.000 1.023 63 I CA -0.641 60.498 61.300 -0.268 0.000 1.083 63 I CB 1.409 39.355 38.000 -0.089 0.000 1.245 63 I HN 0.371 nan 8.210 nan 0.000 0.434 64 H N 5.767 124.805 119.070 -0.053 0.000 2.504 64 H HA 0.379 4.935 4.556 -0.001 0.000 0.322 64 H C -0.629 174.688 175.328 -0.019 0.000 1.055 64 H CA -0.558 55.471 56.048 -0.032 0.000 1.231 64 H CB 2.354 32.094 29.762 -0.037 0.000 1.417 64 H HN 0.177 nan 8.280 nan 0.000 0.472 65 V N 6.130 126.106 119.914 0.103 0.000 2.406 65 V HA 0.207 4.327 4.120 -0.001 0.000 0.272 65 V C 0.597 176.734 176.094 0.071 0.000 1.043 65 V CA -0.365 61.977 62.300 0.070 0.000 0.915 65 V CB 0.800 32.651 31.823 0.045 0.000 0.988 65 V HN 0.494 nan 8.190 nan 0.000 0.466 66 L N 2.666 123.937 121.223 0.079 0.000 2.298 66 L HA 0.495 4.834 4.340 -0.001 0.000 0.268 66 L C 1.549 178.465 176.870 0.076 0.000 1.010 66 L CA -0.616 54.264 54.840 0.066 0.000 0.812 66 L CB 1.544 43.642 42.059 0.065 0.000 1.331 66 L HN 0.600 nan 8.230 nan 0.000 0.450 67 E N 0.702 120.936 120.200 0.057 0.000 2.049 67 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 67 E C 0.758 177.401 176.600 0.072 0.000 1.007 67 E CA 2.068 58.500 56.400 0.053 0.000 0.809 67 E CB 0.128 29.849 29.700 0.034 0.000 0.749 67 E HN 0.632 nan 8.360 nan 0.000 0.450 68 N N -0.776 117.969 118.700 0.075 0.000 2.235 68 N HA 0.123 4.862 4.740 -0.001 0.000 0.231 68 N C -1.020 174.571 175.510 0.134 0.000 1.177 68 N CA -0.374 52.721 53.050 0.076 0.000 0.874 68 N CB 1.320 39.831 38.487 0.039 0.000 1.097 68 N HN -0.096 nan 8.380 nan 0.000 0.518 69 S N 0.125 115.936 115.700 0.185 0.000 2.688 69 S HA 0.646 5.116 4.470 -0.001 0.000 0.275 69 S C -2.364 172.353 174.600 0.194 0.000 1.175 69 S CA -0.521 57.821 58.200 0.235 0.000 0.818 69 S CB 1.127 64.415 63.200 0.145 0.000 1.157 69 S HN -0.044 nan 8.310 nan 0.000 0.482 70 L N 2.005 123.299 121.223 0.119 0.000 2.436 70 L HA 0.654 4.993 4.340 -0.001 0.000 0.268 70 L C -1.082 175.807 176.870 0.031 0.000 0.974 70 L CA -0.441 54.400 54.840 0.002 0.000 0.826 70 L CB 1.803 43.731 42.059 -0.219 0.000 1.291 70 L HN 0.522 nan 8.230 nan 0.000 0.406 71 V N 5.191 125.128 119.914 0.039 0.000 2.370 71 V HA 0.481 4.601 4.120 -0.001 0.000 0.283 71 V C -0.117 175.949 176.094 -0.047 0.000 1.023 71 V CA -0.536 61.792 62.300 0.047 0.000 0.857 71 V CB 1.486 33.381 31.823 0.120 0.000 0.985 71 V HN 0.482 nan 8.190 nan 0.000 0.443 72 L N 5.833 126.990 121.223 -0.111 0.000 2.307 72 L HA 0.625 4.965 4.340 -0.001 0.000 0.284 72 L C 0.002 176.635 176.870 -0.396 0.000 1.023 72 L CA -0.677 53.939 54.840 -0.373 0.000 0.810 72 L CB 1.389 43.195 42.059 -0.422 0.000 1.231 72 L HN 0.381 nan 8.230 nan 0.000 0.423 73 K N 3.894 123.967 120.400 -0.545 0.000 2.307 73 K HA 0.623 4.943 4.320 -0.001 0.000 0.263 73 K C -1.044 175.253 176.600 -0.505 0.000 0.973 73 K CA -0.239 55.837 56.287 -0.353 0.000 0.846 73 K CB 1.800 34.174 32.500 -0.210 0.000 1.100 73 K HN 0.250 nan 8.250 nan 0.000 0.438 74 F N 0.134 119.967 119.950 -0.195 0.000 2.691 74 F HA 0.450 4.976 4.527 -0.001 0.000 0.334 74 F C 0.048 175.706 175.800 -0.237 0.000 1.107 74 F CA -0.867 57.047 58.000 -0.142 0.000 0.991 74 F CB 1.361 40.288 39.000 -0.122 0.000 1.400 74 F HN 0.417 nan 8.300 nan 0.000 0.503 75 H N -1.289 117.980 119.070 0.331 0.000 2.771 75 H HA 0.531 5.087 4.556 -0.001 0.000 0.361 75 H C -0.882 174.611 175.328 0.275 0.000 1.108 75 H CA -0.787 55.394 56.048 0.222 0.000 1.201 75 H CB 1.993 31.851 29.762 0.160 0.000 1.681 75 H HN 0.648 nan 8.280 nan 0.000 0.534 76 T N 0.162 114.899 114.554 0.305 0.000 2.945 76 T HA 0.666 5.016 4.350 -0.001 0.000 0.286 76 T C -0.526 174.308 174.700 0.223 0.000 1.025 76 T CA -0.860 61.391 62.100 0.253 0.000 1.039 76 T CB 1.473 70.420 68.868 0.131 0.000 1.068 76 T HN 0.221 nan 8.240 nan 0.000 0.497 77 V N 1.816 121.860 119.914 0.216 0.000 2.487 77 V HA 0.655 4.775 4.120 -0.001 0.000 0.298 77 V C -0.073 176.076 176.094 0.092 0.000 1.028 77 V CA -0.908 61.460 62.300 0.114 0.000 0.860 77 V CB 1.474 33.332 31.823 0.059 0.000 0.991 77 V HN 0.983 nan 8.190 nan 0.000 0.427 78 R N 3.726 124.259 120.500 0.056 0.000 2.521 78 R HA 0.351 4.691 4.340 -0.001 0.000 0.295 78 R C -1.173 175.143 176.300 0.026 0.000 1.183 78 R CA -0.349 55.778 56.100 0.045 0.000 0.957 78 R CB 0.598 30.924 30.300 0.043 0.000 1.171 78 R HN 0.868 nan 8.270 nan 0.000 0.494 79 D N 3.913 124.326 120.400 0.022 0.000 2.990 79 D HA -0.199 4.441 4.640 -0.001 0.000 0.245 79 D C 0.321 176.621 176.300 -0.001 0.000 1.120 79 D CA 1.613 55.619 54.000 0.011 0.000 0.838 79 D CB -0.902 39.904 40.800 0.011 0.000 1.000 79 D HN 0.977 nan 8.370 nan 0.000 0.420 80 E N -0.596 119.598 120.200 -0.010 0.000 2.971 80 E HA -0.326 4.024 4.350 -0.001 0.000 0.271 80 E C 0.089 176.668 176.600 -0.035 0.000 1.053 80 E CA 2.294 58.677 56.400 -0.029 0.000 0.817 80 E CB -1.840 27.845 29.700 -0.025 0.000 1.410 80 E HN 0.734 nan 8.360 nan 0.000 0.445 81 E N -1.519 118.668 120.200 -0.022 0.000 2.224 81 E HA 0.546 4.896 4.350 -0.001 0.000 0.265 81 E C -0.601 175.995 176.600 -0.007 0.000 0.878 81 E CA -0.674 55.715 56.400 -0.018 0.000 0.759 81 E CB 1.917 31.617 29.700 -0.001 0.000 1.164 81 E HN 0.433 nan 8.360 nan 0.000 0.414 82 c N 1.877 120.461 118.600 -0.027 0.000 2.459 82 c HA 0.530 5.099 4.570 -0.001 0.000 0.374 82 c C 0.235 174.392 174.090 0.113 0.000 1.241 82 c CA -0.141 56.196 56.329 0.013 0.000 2.352 82 c CB 0.535 42.950 42.510 -0.159 0.000 2.490 82 c HN 0.597 nan 8.230 nan 0.000 0.583 83 S N 0.982 116.817 115.700 0.225 0.000 2.619 83 S HA 0.277 4.746 4.470 -0.001 0.000 0.280 83 S C -0.917 173.831 174.600 0.247 0.000 1.150 83 S CA -0.486 57.836 58.200 0.203 0.000 0.978 83 S CB 1.348 64.618 63.200 0.118 0.000 1.041 83 S HN 0.818 nan 8.310 nan 0.000 0.485 84 E N 2.091 122.378 120.200 0.145 0.000 2.344 84 E HA 0.379 4.729 4.350 -0.001 0.000 0.270 84 E C -1.244 175.328 176.600 -0.046 0.000 1.021 84 E CA -0.405 55.919 56.400 -0.127 0.000 0.887 84 E CB 0.524 30.152 29.700 -0.119 0.000 0.997 84 E HN 0.387 nan 8.360 nan 0.000 0.429 85 L N 3.274 124.466 121.223 -0.052 0.000 2.410 85 L HA 0.446 4.786 4.340 -0.001 0.000 0.270 85 L C -1.343 175.562 176.870 0.058 0.000 0.983 85 L CA -0.221 54.625 54.840 0.009 0.000 0.822 85 L CB 2.181 44.228 42.059 -0.020 0.000 1.285 85 L HN 0.408 nan 8.230 nan 0.000 0.409 86 S N 5.402 121.125 115.700 0.039 0.000 2.532 86 S HA 0.849 5.319 4.470 -0.001 0.000 0.301 86 S C -0.633 174.001 174.600 0.056 0.000 1.083 86 S CA -0.641 57.590 58.200 0.052 0.000 1.025 86 S CB 1.675 64.891 63.200 0.026 0.000 1.056 86 S HN 0.669 nan 8.310 nan 0.000 0.494 87 M N 1.995 121.640 119.600 0.075 0.000 2.484 87 M HA 0.469 4.948 4.480 -0.001 0.000 0.289 87 M C -1.667 174.681 176.300 0.080 0.000 1.206 87 M CA -0.698 54.645 55.300 0.073 0.000 0.892 87 M CB 2.348 34.998 32.600 0.083 0.000 1.712 87 M HN 0.310 nan 8.290 nan 0.000 0.462 88 V N 2.047 122.020 119.914 0.097 0.000 2.378 88 V HA 0.688 4.808 4.120 -0.001 0.000 0.288 88 V C -0.290 175.893 176.094 0.148 0.000 1.016 88 V CA -0.750 61.612 62.300 0.104 0.000 0.840 88 V CB 1.327 33.205 31.823 0.091 0.000 0.994 88 V HN 0.893 nan 8.190 nan 0.000 0.431 89 A N 4.174 127.098 122.820 0.174 0.000 2.260 89 A HA 0.668 4.988 4.320 -0.001 0.000 0.314 89 A C -0.347 177.416 177.584 0.299 0.000 1.257 89 A CA -0.602 51.585 52.037 0.250 0.000 0.871 89 A CB 0.268 19.457 19.000 0.315 0.000 1.166 89 A HN 0.758 nan 8.150 nan 0.000 0.522 90 D N 2.173 122.714 120.400 0.236 0.000 2.181 90 D HA 0.234 4.873 4.640 -0.001 0.000 0.248 90 D C -0.315 176.006 176.300 0.034 0.000 1.020 90 D CA -0.262 53.841 54.000 0.171 0.000 0.891 90 D CB 1.360 42.220 40.800 0.100 0.000 1.187 90 D HN 0.451 nan 8.370 nan 0.000 0.443 91 K N 0.781 121.100 120.400 -0.135 0.000 2.448 91 K HA 0.114 4.433 4.320 -0.001 0.000 0.278 91 K C 0.931 177.389 176.600 -0.237 0.000 1.009 91 K CA 0.091 56.103 56.287 -0.458 0.000 0.995 91 K CB 0.565 32.850 32.500 -0.359 0.000 0.917 91 K HN 0.491 nan 8.250 nan 0.000 0.481 92 T N -1.096 113.302 114.554 -0.259 0.000 2.891 92 T HA 0.164 4.514 4.350 -0.001 0.000 0.294 92 T C 0.849 175.483 174.700 -0.109 0.000 1.065 92 T CA -0.691 61.339 62.100 -0.117 0.000 0.936 92 T CB 0.594 69.414 68.868 -0.081 0.000 1.415 92 T HN 0.389 nan 8.240 nan 0.000 0.572 93 E N -0.037 120.127 120.200 -0.061 0.000 2.489 93 E HA 0.203 4.553 4.350 -0.001 0.000 0.193 93 E C -0.181 176.385 176.600 -0.056 0.000 1.057 93 E CA 0.232 56.601 56.400 -0.052 0.000 0.866 93 E CB -0.014 29.669 29.700 -0.027 0.000 0.916 93 E HN 0.452 nan 8.360 nan 0.000 0.500 94 K N 0.399 120.755 120.400 -0.073 0.000 2.130 94 K HA 0.462 4.781 4.320 -0.001 0.000 0.268 94 K C -0.277 176.263 176.600 -0.100 0.000 0.983 94 K CA -0.374 55.873 56.287 -0.068 0.000 0.893 94 K CB 1.649 34.115 32.500 -0.056 0.000 1.066 94 K HN -0.071 nan 8.250 nan 0.000 0.450 95 A N 1.389 124.165 122.820 -0.073 0.000 2.477 95 A HA 0.432 4.751 4.320 -0.001 0.000 0.246 95 A C 1.187 178.709 177.584 -0.103 0.000 1.078 95 A CA 0.529 52.522 52.037 -0.074 0.000 0.770 95 A CB -0.800 18.180 19.000 -0.034 0.000 1.011 95 A HN 0.936 nan 8.150 nan 0.000 0.494 96 G N 0.946 109.674 108.800 -0.121 0.000 2.187 96 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.261 96 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.261 96 G C 0.125 174.925 174.900 -0.166 0.000 1.000 96 G CA 0.906 45.923 45.100 -0.138 0.000 0.718 96 G HN 1.102 nan 8.290 nan 0.000 0.519 97 E N -0.748 119.284 120.200 -0.281 0.000 2.195 97 E HA 0.708 5.058 4.350 -0.001 0.000 0.271 97 E C -0.811 175.455 176.600 -0.557 0.000 0.923 97 E CA -1.013 55.212 56.400 -0.291 0.000 0.790 97 E CB 0.996 30.582 29.700 -0.189 0.000 1.155 97 E HN 0.208 nan 8.360 nan 0.000 0.402 98 Y N 0.411 120.356 120.300 -0.591 0.000 2.570 98 Y HA 0.388 4.938 4.550 -0.000 0.000 0.345 98 Y C -0.126 175.463 175.900 -0.519 0.000 1.014 98 Y CA -0.640 57.088 58.100 -0.621 0.000 1.063 98 Y CB 2.351 40.203 38.460 -1.012 0.000 1.272 98 Y HN 0.522 nan 8.280 nan 0.000 0.477 99 S N 0.745 116.396 115.700 -0.082 0.000 2.570 99 S HA 0.887 5.356 4.470 -0.001 0.000 0.286 99 S C -1.550 173.113 174.600 0.104 0.000 1.099 99 S CA -0.782 57.390 58.200 -0.047 0.000 0.913 99 S CB 1.909 65.137 63.200 0.046 0.000 1.085 99 S HN 0.752 nan 8.310 nan 0.000 0.480 100 V N 1.050 121.022 119.914 0.097 0.000 3.000 100 V HA 0.607 4.727 4.120 -0.001 0.000 0.300 100 V C -1.114 175.093 176.094 0.188 0.000 1.251 100 V CA -0.288 62.120 62.300 0.181 0.000 0.972 100 V CB 2.313 34.270 31.823 0.224 0.000 1.065 100 V HN 1.120 nan 8.190 nan 0.000 0.431 101 T N 6.440 121.130 114.554 0.228 0.000 2.743 101 T HA 0.610 4.959 4.350 -0.001 0.000 0.293 101 T C -1.352 173.506 174.700 0.263 0.000 0.945 101 T CA 0.203 62.450 62.100 0.246 0.000 1.030 101 T CB 0.229 69.225 68.868 0.212 0.000 0.912 101 T HN 0.818 nan 8.240 nan 0.000 0.483 102 Y N 3.189 123.540 120.300 0.085 0.000 2.246 102 Y HA 0.285 4.835 4.550 -0.001 0.000 0.315 102 Y C -0.302 175.636 175.900 0.062 0.000 1.251 102 Y CA -1.131 56.979 58.100 0.016 0.000 1.212 102 Y CB 0.802 39.218 38.460 -0.073 0.000 1.277 102 Y HN 0.687 nan 8.280 nan 0.000 0.398 103 D N 3.741 123.866 120.400 -0.458 0.000 2.701 103 D HA 0.047 4.686 4.640 -0.001 0.000 0.235 103 D C 0.252 176.592 176.300 0.067 0.000 1.155 103 D CA 2.922 56.761 54.000 -0.269 0.000 0.649 103 D CB -0.971 39.557 40.800 -0.453 0.000 1.050 103 D HN 1.685 nan 8.370 nan 0.000 0.425 104 G N -1.028 107.825 108.800 0.088 0.000 2.331 104 G HA2 0.175 4.134 3.960 -0.001 0.000 0.479 104 G HA3 0.175 4.134 3.960 -0.001 0.000 0.479 104 G C -1.132 173.905 174.900 0.229 0.000 1.262 104 G CA -0.462 44.734 45.100 0.159 0.000 1.029 104 G HN 0.646 nan 8.290 nan 0.000 0.487 105 F N 2.715 122.704 119.950 0.066 0.000 2.404 105 F HA 0.690 5.216 4.527 -0.001 0.000 0.354 105 F C -0.114 175.720 175.800 0.056 0.000 1.122 105 F CA -1.344 56.693 58.000 0.062 0.000 1.080 105 F CB 0.884 39.904 39.000 0.032 0.000 1.131 105 F HN 0.462 nan 8.300 nan 0.000 0.471 106 N N 3.351 121.734 118.700 -0.527 0.000 2.319 106 N HA 0.468 5.207 4.740 -0.001 0.000 0.305 106 N C -1.118 174.025 175.510 -0.612 0.000 1.103 106 N CA -0.435 52.349 53.050 -0.444 0.000 0.815 106 N CB 2.186 40.660 38.487 -0.023 0.000 1.288 106 N HN 0.642 nan 8.380 nan 0.000 0.493 107 T N -1.419 112.897 114.554 -0.396 0.000 2.916 107 T HA 0.762 5.112 4.350 -0.001 0.000 0.298 107 T C -0.742 173.935 174.700 -0.039 0.000 1.031 107 T CA -0.782 61.159 62.100 -0.265 0.000 0.993 107 T CB 0.811 69.518 68.868 -0.269 0.000 1.045 107 T HN 0.428 nan 8.240 nan 0.000 0.454 108 F N -0.600 119.294 119.950 -0.092 0.000 2.645 108 F HA 0.883 5.410 4.527 -0.000 0.000 0.310 108 F C -0.478 175.341 175.800 0.031 0.000 1.102 108 F CA -0.950 57.007 58.000 -0.071 0.000 0.952 108 F CB 1.394 40.355 39.000 -0.065 0.000 1.326 108 F HN 0.890 nan 8.300 nan 0.000 0.456 109 T N -1.093 113.598 114.554 0.228 0.000 2.831 109 T HA 0.755 5.104 4.350 -0.001 0.000 0.287 109 T C -0.980 173.840 174.700 0.201 0.000 1.070 109 T CA -0.847 61.330 62.100 0.128 0.000 1.010 109 T CB 1.999 70.907 68.868 0.068 0.000 1.264 109 T HN 0.744 nan 8.240 nan 0.000 0.532 110 I N 2.411 123.008 120.570 0.044 0.000 2.555 110 I HA 0.287 4.457 4.170 -0.001 0.000 0.275 110 I C -1.661 174.435 176.117 -0.036 0.000 1.082 110 I CA -2.563 58.748 61.300 0.018 0.000 1.167 110 I CB 2.126 40.086 38.000 -0.067 0.000 1.312 110 I HN 0.517 nan 8.210 nan 0.000 0.493 111 P HA -0.140 nan 4.420 nan 0.000 0.219 111 P C 0.258 177.595 177.300 0.060 0.000 1.146 111 P CA 1.227 64.356 63.100 0.048 0.000 0.808 111 P CB 0.554 32.308 31.700 0.090 0.000 0.779 112 K N -1.733 118.731 120.400 0.107 0.000 2.570 112 K HA 0.457 4.777 4.320 -0.001 0.000 0.256 112 K C -1.616 175.081 176.600 0.162 0.000 0.939 112 K CA -0.466 55.917 56.287 0.160 0.000 0.833 112 K CB 1.908 34.576 32.500 0.279 0.000 1.318 112 K HN -0.231 nan 8.250 nan 0.000 0.433 113 T N 0.780 115.258 114.554 -0.126 0.000 2.840 113 T HA 0.273 4.622 4.350 -0.001 0.000 0.317 113 T C -1.432 172.758 174.700 -0.850 0.000 1.401 113 T CA -0.515 61.238 62.100 -0.578 0.000 1.028 113 T CB 1.095 69.769 68.868 -0.325 0.000 1.317 113 T HN 0.705 nan 8.240 nan 0.000 0.495 114 D N 1.374 121.132 120.400 -1.070 0.000 2.479 114 D HA 0.154 4.794 4.640 -0.001 0.000 0.218 114 D C 0.667 176.824 176.300 -0.239 0.000 1.177 114 D CA -0.212 53.429 54.000 -0.598 0.000 0.830 114 D CB -0.324 40.240 40.800 -0.394 0.000 1.014 114 D HN 0.618 nan 8.370 nan 0.000 0.503 115 Y N 0.852 121.129 120.300 -0.038 0.000 2.818 115 Y HA -0.377 4.173 4.550 -0.001 0.000 0.487 115 Y C 1.250 177.197 175.900 0.078 0.000 1.146 115 Y CA 1.703 59.867 58.100 0.107 0.000 2.839 115 Y CB -1.806 36.669 38.460 0.025 0.000 0.893 115 Y HN 0.371 nan 8.280 nan 0.000 0.545 116 D N -0.748 119.745 120.400 0.155 0.000 2.363 116 D HA 0.251 4.891 4.640 -0.001 0.000 0.214 116 D C 0.984 177.288 176.300 0.008 0.000 1.093 116 D CA 0.966 54.978 54.000 0.021 0.000 0.837 116 D CB 0.042 40.856 40.800 0.024 0.000 0.948 116 D HN 0.539 nan 8.370 nan 0.000 0.507 117 N N -0.752 118.003 118.700 0.091 0.000 2.690 117 N HA 0.141 4.880 4.740 -0.001 0.000 0.262 117 N C -0.842 174.908 175.510 0.400 0.000 0.936 117 N CA 0.002 53.161 53.050 0.182 0.000 0.990 117 N CB 0.619 39.236 38.487 0.216 0.000 1.677 117 N HN 0.123 nan 8.380 nan 0.000 0.826 118 F N 0.779 120.923 119.950 0.324 0.000 2.593 118 F HA 0.785 5.312 4.527 -0.001 0.000 0.320 118 F C -1.369 174.566 175.800 0.225 0.000 1.060 118 F CA -1.216 56.965 58.000 0.302 0.000 0.940 118 F CB 1.354 40.434 39.000 0.133 0.000 1.268 118 F HN -0.066 nan 8.300 nan 0.000 0.475 119 L N 3.652 125.024 121.223 0.249 0.000 2.505 119 L HA 0.601 4.940 4.340 -0.001 0.000 0.266 119 L C -1.789 175.181 176.870 0.168 0.000 0.954 119 L CA -0.657 54.164 54.840 -0.030 0.000 0.852 119 L CB 2.035 43.705 42.059 -0.650 0.000 1.282 119 L HN 0.865 nan 8.230 nan 0.000 0.403 120 M N 4.760 124.500 119.600 0.234 0.000 2.227 120 M HA 0.699 5.178 4.480 -0.001 0.000 0.335 120 M C -0.472 175.966 176.300 0.230 0.000 1.053 120 M CA -0.442 55.014 55.300 0.260 0.000 0.973 120 M CB 1.958 34.780 32.600 0.369 0.000 1.623 120 M HN 0.663 nan 8.290 nan 0.000 0.434 121 A N 2.181 125.159 122.820 0.264 0.000 2.350 121 A HA 0.620 4.940 4.320 -0.001 0.000 0.324 121 A C -1.500 176.224 177.584 0.234 0.000 1.118 121 A CA -0.564 51.609 52.037 0.228 0.000 0.783 121 A CB 0.979 20.079 19.000 0.166 0.000 1.236 121 A HN 0.924 nan 8.150 nan 0.000 0.457 122 H N 2.907 122.029 119.070 0.087 0.000 2.589 122 H HA 0.618 5.173 4.556 -0.001 0.000 0.335 122 H C -1.897 173.442 175.328 0.019 0.000 1.019 122 H CA -0.382 55.646 56.048 -0.032 0.000 1.213 122 H CB 1.185 30.845 29.762 -0.171 0.000 1.472 122 H HN 0.692 nan 8.280 nan 0.000 0.508 123 L N 6.368 127.310 121.223 -0.469 0.000 2.354 123 L HA 0.582 4.922 4.340 -0.001 0.000 0.269 123 L C -1.419 175.090 176.870 -0.602 0.000 1.005 123 L CA -0.863 53.751 54.840 -0.378 0.000 0.819 123 L CB 1.721 43.676 42.059 -0.174 0.000 1.311 123 L HN 0.614 nan 8.230 nan 0.000 0.423 124 I N 4.432 124.716 120.570 -0.476 0.000 2.418 124 I HA 0.367 4.537 4.170 -0.001 0.000 0.287 124 I C -0.793 175.028 176.117 -0.493 0.000 1.008 124 I CA -0.489 60.527 61.300 -0.473 0.000 1.104 124 I CB 1.679 39.504 38.000 -0.291 0.000 1.264 124 I HN 0.601 nan 8.210 nan 0.000 0.438 125 N N 6.227 124.480 118.700 -0.745 0.000 2.362 125 N HA 0.379 5.119 4.740 -0.001 0.000 0.298 125 N C -1.175 174.141 175.510 -0.325 0.000 1.048 125 N CA -0.333 52.347 53.050 -0.617 0.000 0.858 125 N CB 2.028 39.876 38.487 -1.065 0.000 1.218 125 N HN 0.600 nan 8.380 nan 0.000 0.488 126 E N 1.943 122.095 120.200 -0.080 0.000 2.218 126 E HA 0.192 4.542 4.350 -0.001 0.000 0.263 126 E C -0.967 175.699 176.600 0.110 0.000 0.879 126 E CA -0.527 55.904 56.400 0.050 0.000 0.762 126 E CB 2.143 31.933 29.700 0.150 0.000 1.166 126 E HN 0.379 nan 8.360 nan 0.000 0.415 127 K N 3.854 124.313 120.400 0.098 0.000 2.679 127 K HA 0.044 4.364 4.320 -0.001 0.000 0.188 127 K C -0.944 175.701 176.600 0.074 0.000 1.055 127 K CA -0.369 55.979 56.287 0.102 0.000 1.006 127 K CB 0.375 32.946 32.500 0.119 0.000 1.317 127 K HN 0.566 nan 8.250 nan 0.000 0.584 128 D N 2.595 123.034 120.400 0.064 0.000 3.441 128 D HA -0.237 4.403 4.640 -0.001 0.000 0.205 128 D C 0.405 176.728 176.300 0.039 0.000 1.131 128 D CA 2.238 56.264 54.000 0.043 0.000 1.030 128 D CB -0.386 40.434 40.800 0.033 0.000 0.783 128 D HN 0.982 nan 8.370 nan 0.000 0.389 129 G N 3.209 112.031 108.800 0.038 0.000 2.992 129 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.229 129 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.229 129 G C 0.097 175.021 174.900 0.040 0.000 1.969 129 G CA 0.300 45.420 45.100 0.033 0.000 1.603 129 G HN 0.640 nan 8.290 nan 0.000 0.573 130 E N 1.126 121.355 120.200 0.049 0.000 2.349 130 E HA 0.609 4.959 4.350 -0.001 0.000 0.265 130 E C -0.702 175.940 176.600 0.070 0.000 1.064 130 E CA 0.069 56.504 56.400 0.058 0.000 0.886 130 E CB 0.970 30.709 29.700 0.065 0.000 1.036 130 E HN 0.304 nan 8.360 nan 0.000 0.413 131 T N 3.213 117.806 114.554 0.066 0.000 2.876 131 T HA 0.523 4.872 4.350 -0.001 0.000 0.289 131 T C -1.226 173.529 174.700 0.092 0.000 1.014 131 T CA -0.569 61.550 62.100 0.032 0.000 0.986 131 T CB 0.542 69.412 68.868 0.003 0.000 1.021 131 T HN 0.424 nan 8.240 nan 0.000 0.458 132 F N 0.414 120.311 119.950 -0.089 0.000 2.613 132 F HA 0.729 5.256 4.527 -0.000 0.000 0.310 132 F C -1.107 174.601 175.800 -0.153 0.000 1.085 132 F CA -1.138 56.792 58.000 -0.117 0.000 0.945 132 F CB 1.460 40.366 39.000 -0.157 0.000 1.298 132 F HN 0.390 nan 8.300 nan 0.000 0.455 133 Q N 3.063 122.915 119.800 0.087 0.000 2.266 133 Q HA 0.709 5.049 4.340 -0.001 0.000 0.261 133 Q C -1.615 174.432 176.000 0.079 0.000 0.985 133 Q CA -1.160 54.598 55.803 -0.075 0.000 0.873 133 Q CB 3.102 31.865 28.738 0.042 0.000 1.306 133 Q HN 0.871 nan 8.270 nan 0.000 0.447 134 L N 1.600 122.770 121.223 -0.087 0.000 2.408 134 L HA 0.600 4.939 4.340 -0.001 0.000 0.268 134 L C -1.622 175.260 176.870 0.020 0.000 0.986 134 L CA -0.640 54.226 54.840 0.044 0.000 0.820 134 L CB 1.888 43.997 42.059 0.084 0.000 1.303 134 L HN 0.561 nan 8.230 nan 0.000 0.411 135 M N 3.292 122.958 119.600 0.110 0.000 2.393 135 M HA 0.586 5.066 4.480 -0.001 0.000 0.316 135 M C -0.228 176.286 176.300 0.357 0.000 1.087 135 M CA -0.468 54.951 55.300 0.199 0.000 0.937 135 M CB 1.562 34.178 32.600 0.026 0.000 1.668 135 M HN 0.741 nan 8.290 nan 0.000 0.438 136 G N 2.549 111.534 108.800 0.308 0.000 2.617 136 G HA2 0.668 4.627 3.960 -0.001 0.000 0.306 136 G HA3 0.668 4.627 3.960 -0.001 0.000 0.306 136 G C -2.171 172.363 174.900 -0.609 0.000 1.360 136 G CA -0.423 44.595 45.100 -0.136 0.000 0.983 136 G HN 0.565 nan 8.290 nan 0.000 0.496 137 L N 2.154 122.620 121.223 -1.262 0.000 2.319 137 L HA 0.744 5.084 4.340 -0.001 0.000 0.281 137 L C -1.558 174.728 176.870 -0.974 0.000 1.005 137 L CA -1.138 53.003 54.840 -1.165 0.000 0.828 137 L CB 0.681 41.821 42.059 -1.532 0.000 1.227 137 L HN 0.487 nan 8.230 nan 0.000 0.415 138 Y N 2.999 123.220 120.300 -0.132 0.000 2.468 138 Y HA 0.831 5.381 4.550 -0.001 0.000 0.342 138 Y C 0.675 176.742 175.900 0.279 0.000 1.021 138 Y CA -0.730 57.384 58.100 0.023 0.000 1.079 138 Y CB 2.336 40.698 38.460 -0.163 0.000 1.226 138 Y HN 0.678 nan 8.280 nan 0.000 0.460 139 G N 1.403 110.554 108.800 0.587 0.000 2.524 139 G HA2 0.387 4.346 3.960 -0.001 0.000 0.310 139 G HA3 0.387 4.346 3.960 -0.001 0.000 0.310 139 G C 0.058 175.285 174.900 0.546 0.000 1.279 139 G CA -0.835 44.605 45.100 0.565 0.000 0.974 139 G HN 0.483 nan 8.290 nan 0.000 0.484 140 R N -0.158 120.470 120.500 0.214 0.000 2.152 140 R HA 0.033 4.372 4.340 -0.001 0.000 0.232 140 R C 0.343 176.733 176.300 0.150 0.000 1.117 140 R CA 0.782 56.815 56.100 -0.111 0.000 0.981 140 R CB -0.005 30.132 30.300 -0.273 0.000 0.870 140 R HN 0.527 nan 8.270 nan 0.000 0.451 141 E N -1.238 119.049 120.200 0.144 0.000 2.232 141 E HA 0.259 4.608 4.350 -0.001 0.000 0.264 141 E C -1.998 174.510 176.600 -0.153 0.000 0.973 141 E CA -2.495 53.903 56.400 -0.005 0.000 0.849 141 E CB 1.234 30.926 29.700 -0.014 0.000 1.198 141 E HN -0.261 nan 8.360 nan 0.000 0.407 142 P HA -0.014 nan 4.420 nan 0.000 0.236 142 P C -0.745 176.496 177.300 -0.098 0.000 1.172 142 P CA 1.073 63.935 63.100 -0.396 0.000 0.759 142 P CB 0.336 31.825 31.700 -0.352 0.000 0.843 143 D N -2.121 118.253 120.400 -0.043 0.000 2.615 143 D HA 0.479 5.118 4.640 -0.001 0.000 0.267 143 D C -1.364 174.954 176.300 0.029 0.000 1.236 143 D CA -0.514 53.486 54.000 -0.000 0.000 0.839 143 D CB 1.137 41.930 40.800 -0.011 0.000 1.380 143 D HN -0.251 nan 8.370 nan 0.000 0.433 144 L N 0.623 121.860 121.223 0.023 0.000 2.376 144 L HA 0.484 4.824 4.340 -0.001 0.000 0.258 144 L C 0.394 177.272 176.870 0.012 0.000 1.013 144 L CA -0.968 53.893 54.840 0.034 0.000 0.822 144 L CB 2.060 44.138 42.059 0.032 0.000 1.388 144 L HN 0.525 nan 8.230 nan 0.000 0.413 145 S N -0.272 115.438 115.700 0.016 0.000 2.580 145 S HA 0.071 4.541 4.470 -0.001 0.000 0.266 145 S C 0.937 175.531 174.600 -0.009 0.000 1.354 145 S CA -0.222 57.982 58.200 0.006 0.000 1.008 145 S CB 1.139 64.345 63.200 0.010 0.000 0.898 145 S HN 0.593 nan 8.310 nan 0.000 0.555 146 S N 0.802 116.499 115.700 -0.005 0.000 2.406 146 S HA -0.077 4.393 4.470 -0.001 0.000 0.228 146 S C 1.406 175.998 174.600 -0.014 0.000 1.020 146 S CA 0.949 59.145 58.200 -0.006 0.000 0.965 146 S CB -0.549 62.650 63.200 -0.001 0.000 0.798 146 S HN 0.756 nan 8.310 nan 0.000 0.488 147 D N 1.555 121.944 120.400 -0.018 0.000 2.144 147 D HA -0.050 4.590 4.640 -0.001 0.000 0.199 147 D C 1.803 178.066 176.300 -0.061 0.000 0.984 147 D CA 0.955 54.938 54.000 -0.029 0.000 0.834 147 D CB -0.205 40.583 40.800 -0.021 0.000 0.955 147 D HN 0.385 nan 8.370 nan 0.000 0.465 148 I N 0.862 121.379 120.570 -0.088 0.000 2.286 148 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 148 I C 2.296 178.345 176.117 -0.113 0.000 1.104 148 I CA 0.870 62.059 61.300 -0.185 0.000 1.397 148 I CB -0.092 37.769 38.000 -0.232 0.000 1.072 148 I HN -0.123 nan 8.210 nan 0.000 0.417 149 K N 0.382 120.752 120.400 -0.050 0.000 2.147 149 K HA -0.224 4.096 4.320 -0.001 0.000 0.205 149 K C 2.015 178.660 176.600 0.075 0.000 1.049 149 K CA 1.268 57.565 56.287 0.016 0.000 0.936 149 K CB -0.062 32.441 32.500 0.006 0.000 0.722 149 K HN 0.110 nan 8.250 nan 0.000 0.446 150 E N 1.068 121.280 120.200 0.021 0.000 2.072 150 E HA -0.074 4.276 4.350 -0.001 0.000 0.190 150 E C 1.781 178.384 176.600 0.005 0.000 0.982 150 E CA 1.156 57.564 56.400 0.014 0.000 0.803 150 E CB 0.139 29.836 29.700 -0.005 0.000 0.755 150 E HN 0.128 nan 8.360 nan 0.000 0.453 151 R N -0.815 119.675 120.500 -0.017 0.000 2.105 151 R HA -0.148 4.191 4.340 -0.001 0.000 0.239 151 R C 2.254 178.557 176.300 0.005 0.000 1.135 151 R CA 1.452 57.532 56.100 -0.034 0.000 0.967 151 R CB -0.502 29.741 30.300 -0.094 0.000 0.861 151 R HN 0.227 nan 8.270 nan 0.000 0.442 152 F N 1.307 121.191 119.950 -0.111 0.000 2.146 152 F HA -0.114 4.412 4.527 -0.001 0.000 0.298 152 F C 2.261 178.035 175.800 -0.042 0.000 1.096 152 F CA 1.223 59.177 58.000 -0.078 0.000 1.275 152 F CB -0.443 38.502 39.000 -0.092 0.000 1.008 152 F HN -0.025 nan 8.300 nan 0.000 0.480 153 A N 0.123 122.924 122.820 -0.032 0.000 1.883 153 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 153 A C 2.152 179.645 177.584 -0.152 0.000 1.186 153 A CA 1.733 53.703 52.037 -0.111 0.000 0.624 153 A CB -0.830 18.167 19.000 -0.004 0.000 0.822 153 A HN 0.486 nan 8.150 nan 0.000 0.444 154 Q N -0.998 118.742 119.800 -0.102 0.000 2.124 154 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 154 Q C 2.066 177.992 176.000 -0.124 0.000 0.977 154 Q CA 1.316 57.063 55.803 -0.093 0.000 0.850 154 Q CB -0.645 28.054 28.738 -0.064 0.000 0.901 154 Q HN 0.578 nan 8.270 nan 0.000 0.429 155 L N 0.165 121.295 121.223 -0.154 0.000 2.093 155 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 155 L C 2.211 178.999 176.870 -0.136 0.000 1.085 155 L CA 1.503 56.260 54.840 -0.137 0.000 0.755 155 L CB -0.827 41.165 42.059 -0.111 0.000 0.904 155 L HN 0.173 nan 8.230 nan 0.000 0.435 156 C N -0.427 118.696 119.300 -0.295 0.000 2.429 156 C HA -0.169 4.291 4.460 -0.001 0.000 0.277 156 C C 2.716 177.649 174.990 -0.096 0.000 1.262 156 C CA 1.095 59.971 59.018 -0.238 0.000 1.733 156 C CB -0.851 26.675 27.740 -0.358 0.000 2.010 156 C HN 0.638 nan 8.230 nan 0.000 0.483 157 E N 0.799 120.933 120.200 -0.110 0.000 2.072 157 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 157 E C 1.958 178.506 176.600 -0.086 0.000 0.985 157 E CA 1.036 57.390 56.400 -0.078 0.000 0.801 157 E CB -0.130 29.526 29.700 -0.074 0.000 0.750 157 E HN 0.645 nan 8.360 nan 0.000 0.452 158 E N -0.715 119.407 120.200 -0.130 0.000 2.265 158 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 158 E C 1.090 177.518 176.600 -0.288 0.000 0.996 158 E CA 0.799 57.075 56.400 -0.206 0.000 0.832 158 E CB -0.074 29.470 29.700 -0.261 0.000 0.756 158 E HN 0.444 nan 8.360 nan 0.000 0.491 159 H N -1.155 117.846 119.070 -0.116 0.000 2.517 159 H HA 0.185 4.740 4.556 -0.001 0.000 0.282 159 H C 0.903 176.204 175.328 -0.045 0.000 1.023 159 H CA 0.341 56.331 56.048 -0.096 0.000 1.169 159 H CB 0.841 30.532 29.762 -0.119 0.000 1.454 159 H HN 0.251 nan 8.280 nan 0.000 0.556 160 G N 1.050 109.863 108.800 0.021 0.000 2.147 160 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 160 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 160 G C 0.037 174.951 174.900 0.024 0.000 1.005 160 G CA 0.085 45.196 45.100 0.017 0.000 0.713 160 G HN 0.367 nan 8.290 nan 0.000 0.515 161 I N 1.314 121.895 120.570 0.018 0.000 2.312 161 I HA 0.332 4.502 4.170 -0.001 0.000 0.290 161 I C 1.188 177.295 176.117 -0.017 0.000 1.008 161 I CA -0.923 60.380 61.300 0.005 0.000 1.226 161 I CB 0.955 38.953 38.000 -0.003 0.000 1.371 161 I HN -0.017 nan 8.210 nan 0.000 0.468 162 L N 6.462 127.678 121.223 -0.011 0.000 2.506 162 L HA 0.093 4.432 4.340 -0.001 0.000 0.281 162 L C 1.754 178.614 176.870 -0.017 0.000 1.228 162 L CA 0.091 54.922 54.840 -0.015 0.000 0.850 162 L CB 0.167 42.220 42.059 -0.010 0.000 1.110 162 L HN 0.654 nan 8.230 nan 0.000 0.496 163 R N 1.246 121.735 120.500 -0.018 0.000 2.127 163 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 163 R C 1.823 178.122 176.300 -0.002 0.000 1.134 163 R CA 1.808 57.900 56.100 -0.013 0.000 0.975 163 R CB -0.115 30.178 30.300 -0.011 0.000 0.865 163 R HN 0.756 nan 8.270 nan 0.000 0.447 164 E N -0.092 120.106 120.200 -0.003 0.000 2.478 164 E HA -0.127 4.222 4.350 -0.001 0.000 0.198 164 E C 0.532 177.133 176.600 0.002 0.000 1.046 164 E CA 0.861 57.261 56.400 0.001 0.000 0.870 164 E CB -0.148 29.551 29.700 -0.002 0.000 0.818 164 E HN 0.428 nan 8.360 nan 0.000 0.527 165 N N 0.578 119.278 118.700 0.000 0.000 2.235 165 N HA 0.215 4.954 4.740 -0.001 0.000 0.209 165 N C -0.518 175.001 175.510 0.015 0.000 1.122 165 N CA -0.225 52.826 53.050 0.000 0.000 0.845 165 N CB 0.510 38.993 38.487 -0.007 0.000 1.004 165 N HN 0.140 nan 8.380 nan 0.000 0.499 166 I N 1.943 122.528 120.570 0.025 0.000 2.321 166 I HA 0.316 4.485 4.170 -0.001 0.000 0.291 166 I C -0.460 175.690 176.117 0.056 0.000 0.998 166 I CA -0.445 60.890 61.300 0.059 0.000 1.227 166 I CB 1.421 39.460 38.000 0.065 0.000 1.368 166 I HN -0.144 nan 8.210 nan 0.000 0.466 167 I N 5.433 126.038 120.570 0.059 0.000 2.354 167 I HA 0.188 4.357 4.170 -0.001 0.000 0.286 167 I C -0.225 175.913 176.117 0.034 0.000 1.007 167 I CA -0.539 60.785 61.300 0.040 0.000 1.167 167 I CB 1.407 39.424 38.000 0.028 0.000 1.320 167 I HN 0.506 nan 8.210 nan 0.000 0.458 168 D N 7.652 128.073 120.400 0.035 0.000 2.325 168 D HA 0.185 4.824 4.640 -0.001 0.000 0.251 168 D C 0.168 176.493 176.300 0.042 0.000 1.196 168 D CA 0.065 54.080 54.000 0.024 0.000 0.866 168 D CB 1.253 42.067 40.800 0.024 0.000 1.101 168 D HN 0.476 nan 8.370 nan 0.000 0.476 169 L N 3.156 124.409 121.223 0.051 0.000 2.872 169 L HA 0.096 4.435 4.340 -0.001 0.000 0.245 169 L C 2.010 178.964 176.870 0.141 0.000 1.211 169 L CA -0.316 54.603 54.840 0.131 0.000 1.013 169 L CB 0.154 42.329 42.059 0.193 0.000 1.326 169 L HN 0.237 nan 8.230 nan 0.000 0.525 170 S N 0.666 116.411 115.700 0.074 0.000 2.359 170 S HA -0.128 4.341 4.470 -0.001 0.000 0.223 170 S C 1.306 175.936 174.600 0.050 0.000 1.039 170 S CA 1.440 59.673 58.200 0.054 0.000 1.042 170 S CB -0.139 63.075 63.200 0.023 0.000 0.915 170 S HN 0.527 nan 8.310 nan 0.000 0.439 171 N N 1.590 120.316 118.700 0.042 0.000 2.389 171 N HA 0.277 5.017 4.740 -0.001 0.000 0.237 171 N C -0.466 175.062 175.510 0.030 0.000 1.148 171 N CA 0.027 53.093 53.050 0.026 0.000 0.854 171 N CB 0.339 38.836 38.487 0.016 0.000 1.115 171 N HN 0.268 nan 8.380 nan 0.000 0.492 172 A N 1.004 123.858 122.820 0.056 0.000 3.056 172 A HA 0.135 4.455 4.320 -0.001 0.000 0.274 172 A C 0.630 178.183 177.584 -0.052 0.000 1.661 172 A CA -0.518 51.543 52.037 0.039 0.000 1.363 172 A CB -0.521 18.573 19.000 0.156 0.000 1.139 172 A HN 0.116 nan 8.150 nan 0.000 0.598 173 N N 1.937 120.609 118.700 -0.046 0.000 2.938 173 N HA -0.020 4.720 4.740 -0.001 0.000 0.286 173 N C 0.217 175.664 175.510 -0.106 0.000 1.316 173 N CA 0.256 53.264 53.050 -0.070 0.000 1.063 173 N CB -0.066 38.394 38.487 -0.044 0.000 1.388 173 N HN 0.685 nan 8.380 nan 0.000 0.545 174 R N -0.720 119.671 120.500 -0.181 0.000 2.694 174 R HA 0.304 4.643 4.340 -0.001 0.000 0.268 174 R C 0.375 176.556 176.300 -0.200 0.000 1.061 174 R CA -0.583 55.391 56.100 -0.212 0.000 1.133 174 R CB -0.271 29.812 30.300 -0.362 0.000 1.020 174 R HN 0.163 nan 8.270 nan 0.000 0.475 175 c N 1.628 120.139 118.600 -0.149 0.000 2.305 175 c HA -0.054 4.515 4.570 -0.001 0.000 0.273 175 c C -0.069 173.960 174.090 -0.101 0.000 0.807 175 c CA 0.205 56.457 56.329 -0.129 0.000 2.910 175 c CB -2.006 40.394 42.510 -0.183 0.000 1.670 175 c HN 0.882 nan 8.230 nan 0.000 0.354 176 L N 0.285 121.466 121.223 -0.070 0.000 2.436 176 L HA 0.268 4.608 4.340 -0.001 0.000 0.298 176 L C 0.918 177.765 176.870 -0.038 0.000 1.267 176 L CA 0.811 55.620 54.840 -0.053 0.000 0.646 176 L CB -0.527 41.501 42.059 -0.052 0.000 0.954 176 L HN 0.967 nan 8.230 nan 0.000 0.516 177 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 177 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 177 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 177 Q CB 0.000 nan 28.738 nan 0.000 1.108 177 Q HN 0.000 nan 8.270 nan 0.000 0.481