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 1l3i_1_E DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.251 176.117 0.224 0.000 1.063 2 I CA 0.000 61.372 61.300 0.121 0.000 1.566 2 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 3 P HA 0.096 nan 4.420 nan 0.000 0.266 3 P C 0.168 177.646 177.300 0.297 0.000 1.195 3 P CA -0.054 63.148 63.100 0.171 0.000 0.768 3 P CB 0.689 32.455 31.700 0.110 0.000 0.838 4 D N 1.716 122.252 120.400 0.227 0.000 2.190 4 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 4 D C 0.912 177.377 176.300 0.275 0.000 0.992 4 D CA 1.547 55.679 54.000 0.220 0.000 0.854 4 D CB -0.376 40.453 40.800 0.048 0.000 0.936 4 D HN 0.588 nan 8.370 nan 0.000 0.462 5 D N 0.057 120.567 120.400 0.183 0.000 2.363 5 D HA -0.065 4.575 4.640 -0.000 0.000 0.226 5 D C 0.883 177.267 176.300 0.141 0.000 1.020 5 D CA 0.327 54.409 54.000 0.138 0.000 0.892 5 D CB -0.388 40.461 40.800 0.081 0.000 0.900 5 D HN 0.203 nan 8.370 nan 0.000 0.531 6 E N -0.838 119.470 120.200 0.181 0.000 2.501 6 E HA 0.142 4.491 4.350 -0.000 0.000 0.200 6 E C -0.588 176.024 176.600 0.021 0.000 1.016 6 E CA -0.343 56.108 56.400 0.085 0.000 0.921 6 E CB 0.244 29.992 29.700 0.081 0.000 1.034 6 E HN 0.252 nan 8.360 nan 0.000 0.468 7 F N 1.439 121.437 119.950 0.080 0.000 2.404 7 F HA 0.243 4.772 4.527 0.002 0.000 0.354 7 F C 0.513 176.338 175.800 0.042 0.000 1.122 7 F CA -0.995 57.034 58.000 0.050 0.000 1.080 7 F CB 0.870 39.868 39.000 -0.002 0.000 1.131 7 F HN -0.104 nan 8.300 nan 0.000 0.471 8 I N 5.199 125.882 120.570 0.189 0.000 2.578 8 I HA 0.007 4.177 4.170 -0.000 0.000 0.286 8 I C 0.495 176.687 176.117 0.125 0.000 1.126 8 I CA 0.191 61.564 61.300 0.123 0.000 1.380 8 I CB -0.138 37.911 38.000 0.082 0.000 1.408 8 I HN 0.560 nan 8.210 nan 0.000 0.532 9 K N 5.653 126.110 120.400 0.096 0.000 2.090 9 K HA 0.304 4.624 4.320 -0.000 0.000 0.250 9 K C 0.194 176.823 176.600 0.048 0.000 1.004 9 K CA -0.734 55.593 56.287 0.067 0.000 0.919 9 K CB 1.401 33.931 32.500 0.050 0.000 1.045 9 K HN 0.502 nan 8.250 nan 0.000 0.471 10 N N 1.247 119.967 118.700 0.035 0.000 2.235 10 N HA 0.191 4.931 4.740 -0.000 0.000 0.293 10 N C -2.147 173.374 175.510 0.019 0.000 1.083 10 N CA -1.729 51.337 53.050 0.026 0.000 0.801 10 N CB 1.853 40.356 38.487 0.026 0.000 1.559 10 N HN 0.191 nan 8.380 nan 0.000 0.472 11 P HA -0.164 nan 4.420 nan 0.000 0.217 11 P C 1.037 178.342 177.300 0.009 0.000 1.151 11 P CA 1.453 64.559 63.100 0.011 0.000 0.849 11 P CB 0.195 31.901 31.700 0.010 0.000 0.787 12 S N -1.688 114.018 115.700 0.009 0.000 2.548 12 S HA 0.114 4.584 4.470 -0.000 0.000 0.215 12 S C 0.668 175.271 174.600 0.006 0.000 0.976 12 S CA -0.329 57.875 58.200 0.007 0.000 0.908 12 S CB -0.504 62.700 63.200 0.007 0.000 0.781 12 S HN -0.077 nan 8.310 nan 0.000 0.519 13 V N 4.245 124.163 119.914 0.007 0.000 2.384 13 V HA 0.521 4.641 4.120 -0.000 0.000 0.287 13 V C -2.208 173.884 176.094 -0.003 0.000 1.020 13 V CA -2.084 60.218 62.300 0.004 0.000 0.850 13 V CB 1.294 33.122 31.823 0.009 0.000 0.987 13 V HN 0.291 nan 8.190 nan 0.000 0.436 14 P HA 0.625 nan 4.420 nan 0.000 0.276 14 P C 0.158 177.435 177.300 -0.039 0.000 1.244 14 P CA 0.421 63.508 63.100 -0.021 0.000 0.801 14 P CB 1.604 33.291 31.700 -0.020 0.000 1.006 15 G N 0.932 109.699 108.800 -0.056 0.000 2.384 15 G HA2 0.005 3.965 3.960 -0.000 0.000 0.668 15 G HA3 0.005 3.965 3.960 -0.000 0.000 0.668 15 G C -3.211 171.620 174.900 -0.115 0.000 1.280 15 G CA -0.798 44.240 45.100 -0.103 0.000 0.992 15 G HN 0.601 nan 8.290 nan 0.000 0.512 16 P HA 0.376 nan 4.420 nan 0.000 0.274 16 P C 0.265 177.401 177.300 -0.274 0.000 1.237 16 P CA 0.114 62.974 63.100 -0.399 0.000 0.793 16 P CB 0.539 31.662 31.700 -0.962 0.000 0.977 17 T N 1.163 115.569 114.554 -0.248 0.000 2.928 17 T HA 0.271 4.621 4.350 -0.000 0.000 0.305 17 T C 0.913 175.518 174.700 -0.157 0.000 1.035 17 T CA 0.170 62.175 62.100 -0.159 0.000 1.145 17 T CB 0.078 68.870 68.868 -0.126 0.000 0.963 17 T HN 0.586 nan 8.240 nan 0.000 0.545 21 V N 1.328 121.221 119.914 -0.035 0.000 2.407 21 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 21 V C 2.053 178.118 176.094 -0.048 0.000 1.041 21 V CA 1.920 64.196 62.300 -0.040 0.000 1.040 21 V CB -0.329 31.470 31.823 -0.040 0.000 0.671 21 V HN 0.157 nan 8.190 nan 0.000 0.455 22 R N -0.696 119.772 120.500 -0.053 0.000 2.096 22 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 22 R C 2.416 178.692 176.300 -0.040 0.000 1.127 22 R CA 1.683 57.751 56.100 -0.053 0.000 0.968 22 R CB -0.926 29.336 30.300 -0.063 0.000 0.861 22 R HN 0.593 nan 8.270 nan 0.000 0.440 23 C N 0.765 120.045 119.300 -0.033 0.000 2.432 23 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 23 C C 2.496 177.460 174.990 -0.043 0.000 1.249 23 C CA 0.607 59.608 59.018 -0.028 0.000 1.725 23 C CB -0.930 26.797 27.740 -0.020 0.000 2.028 23 C HN 0.460 nan 8.230 nan 0.000 0.477 24 L N 1.141 122.332 121.223 -0.053 0.000 2.093 24 L HA 0.212 4.552 4.340 -0.000 0.000 0.208 24 L C 1.356 178.166 176.870 -0.101 0.000 1.085 24 L CA 1.382 56.176 54.840 -0.077 0.000 0.755 24 L CB -0.822 41.192 42.059 -0.075 0.000 0.904 24 L HN 0.358 nan 8.230 nan 0.000 0.435 28 L N 1.628 122.756 121.223 -0.158 0.000 2.131 28 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 28 L C 2.731 179.531 176.870 -0.116 0.000 1.087 28 L CA 1.800 56.507 54.840 -0.221 0.000 0.767 28 L CB -0.474 41.349 42.059 -0.395 0.000 0.917 28 L HN 0.463 nan 8.230 nan 0.000 0.441 29 A N -0.450 122.321 122.820 -0.081 0.000 1.968 29 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 29 A C 0.870 178.439 177.584 -0.026 0.000 1.169 29 A CA 0.479 52.491 52.037 -0.041 0.000 0.638 29 A CB -0.242 18.738 19.000 -0.033 0.000 0.812 29 A HN 0.525 nan 8.150 nan 0.000 0.446 30 E N -1.051 119.131 120.200 -0.030 0.000 2.240 30 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 30 E C -2.322 174.273 176.600 -0.008 0.000 1.385 30 E CA 0.189 56.579 56.400 -0.018 0.000 0.686 30 E CB -1.843 27.850 29.700 -0.012 0.000 1.125 30 E HN 0.470 nan 8.360 nan 0.000 0.359 31 P HA 0.118 nan 4.420 nan 0.000 0.264 31 P C 0.279 177.579 177.300 0.000 0.000 1.193 31 P CA 0.303 63.402 63.100 -0.003 0.000 0.763 31 P CB 0.990 32.687 31.700 -0.005 0.000 0.810 32 G N 1.876 110.679 108.800 0.004 0.000 2.448 32 G HA2 0.239 4.199 3.960 -0.000 0.000 0.324 32 G HA3 0.239 4.199 3.960 -0.000 0.000 0.324 32 G C 0.359 175.263 174.900 0.005 0.000 1.203 32 G CA -0.723 44.380 45.100 0.005 0.000 0.954 32 G HN 0.275 nan 8.290 nan 0.000 0.480 33 K N 0.354 120.757 120.400 0.004 0.000 2.442 33 K HA -0.062 4.258 4.320 -0.000 0.000 0.198 33 K C 0.732 177.335 176.600 0.005 0.000 1.044 33 K CA 0.762 57.051 56.287 0.003 0.000 0.948 33 K CB 0.204 32.705 32.500 0.002 0.000 0.762 33 K HN 0.298 nan 8.250 nan 0.000 0.472 34 N N 0.808 119.514 118.700 0.009 0.000 2.234 34 N HA 0.039 4.779 4.740 -0.000 0.000 0.227 34 N C -0.781 174.741 175.510 0.020 0.000 1.151 34 N CA 0.159 53.217 53.050 0.013 0.000 0.865 34 N CB 0.553 39.048 38.487 0.013 0.000 1.066 34 N HN 0.057 nan 8.380 nan 0.000 0.515 35 D N 0.245 120.656 120.400 0.019 0.000 2.264 35 D HA 0.242 4.881 4.640 -0.000 0.000 0.249 35 D C -0.003 176.319 176.300 0.037 0.000 1.070 35 D CA -0.157 53.860 54.000 0.027 0.000 0.912 35 D CB 2.375 43.188 40.800 0.022 0.000 1.193 35 D HN -0.253 nan 8.370 nan 0.000 0.427 36 V N 1.387 121.336 119.914 0.058 0.000 2.384 36 V HA 0.662 4.782 4.120 -0.000 0.000 0.287 36 V C 0.130 176.287 176.094 0.106 0.000 1.020 36 V CA -0.621 61.739 62.300 0.100 0.000 0.850 36 V CB 1.214 33.121 31.823 0.141 0.000 0.987 36 V HN 0.677 nan 8.190 nan 0.000 0.436 37 A N 4.333 127.220 122.820 0.111 0.000 2.380 37 A HA 0.921 5.241 4.320 -0.000 0.000 0.315 37 A C -1.024 176.656 177.584 0.159 0.000 1.101 37 A CA -0.722 51.374 52.037 0.098 0.000 0.771 37 A CB 2.168 21.196 19.000 0.048 0.000 1.287 37 A HN 0.880 nan 8.150 nan 0.000 0.436 38 V N 1.118 121.103 119.914 0.118 0.000 2.588 38 V HA 0.597 4.717 4.120 -0.000 0.000 0.304 38 V C -1.670 174.463 176.094 0.066 0.000 1.042 38 V CA -0.485 61.892 62.300 0.129 0.000 0.877 38 V CB 1.846 33.724 31.823 0.092 0.000 0.996 38 V HN 0.951 nan 8.190 nan 0.000 0.425 39 D N 5.123 125.561 120.400 0.063 0.000 2.472 39 D HA 0.343 4.982 4.640 -0.000 0.000 0.234 39 D C -0.543 175.775 176.300 0.029 0.000 1.088 39 D CA -0.128 53.891 54.000 0.032 0.000 0.882 39 D CB 1.534 42.347 40.800 0.022 0.000 1.037 39 D HN 0.344 nan 8.370 nan 0.000 0.520 40 V N 3.571 123.495 119.914 0.017 0.000 2.415 40 V HA 0.508 4.628 4.120 -0.000 0.000 0.267 40 V C 1.249 177.345 176.094 0.004 0.000 1.042 40 V CA 0.283 62.589 62.300 0.011 0.000 1.000 40 V CB 0.563 32.387 31.823 0.002 0.000 1.015 40 V HN 0.866 nan 8.190 nan 0.000 0.478 41 G N 3.924 112.728 108.800 0.007 0.000 2.643 41 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.280 41 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.280 41 G C 0.585 175.484 174.900 -0.002 0.000 1.120 41 G CA -0.055 45.046 45.100 0.001 0.000 1.165 41 G HN 1.343 nan 8.290 nan 0.000 0.540 42 C N 0.118 119.421 119.300 0.005 0.000 2.437 42 C HA 0.463 4.923 4.460 -0.000 0.000 0.283 42 C C 2.819 177.805 174.990 -0.007 0.000 1.424 42 C CA 0.745 59.764 59.018 0.002 0.000 1.782 42 C CB -1.276 26.472 27.740 0.014 0.000 1.833 42 C HN 2.522 nan 8.230 nan 0.000 0.532 43 G N 1.479 110.275 108.800 -0.005 0.000 2.685 43 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.329 43 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.329 43 G C 0.922 175.822 174.900 -0.000 0.000 1.271 43 G CA 1.560 46.654 45.100 -0.010 0.000 1.003 43 G HN 0.519 nan 8.290 nan 0.000 0.549 44 T N 1.440 115.985 114.554 -0.015 0.000 2.995 44 T HA 0.343 4.693 4.350 -0.000 0.000 0.269 44 T C 2.061 176.801 174.700 0.065 0.000 1.091 44 T CA 2.216 64.327 62.100 0.018 0.000 1.128 44 T CB -0.308 68.549 68.868 -0.018 0.000 0.891 44 T HN 2.383 nan 8.240 nan 0.000 0.492 45 G N 0.147 108.958 108.800 0.018 0.000 2.168 45 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.197 45 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.197 45 G C 1.062 176.002 174.900 0.066 0.000 0.997 45 G CA 0.169 45.312 45.100 0.071 0.000 0.658 45 G HN 0.585 nan 8.290 nan 0.000 0.513 46 G N 0.255 108.949 108.800 -0.176 0.000 2.469 46 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.219 46 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.219 46 G C 1.734 176.574 174.900 -0.101 0.000 1.150 46 G CA 2.350 47.229 45.100 -0.368 0.000 0.763 46 G HN 1.012 nan 8.290 nan 0.000 0.561 47 V N 0.260 120.132 119.914 -0.070 0.000 2.535 47 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 47 V C 3.051 179.144 176.094 -0.001 0.000 1.045 47 V CA 2.035 64.315 62.300 -0.033 0.000 1.058 47 V CB -0.533 31.267 31.823 -0.037 0.000 0.689 47 V HN 0.352 nan 8.190 nan 0.000 0.461 48 T N 0.697 115.257 114.554 0.009 0.000 2.746 48 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 48 T C 1.908 176.621 174.700 0.021 0.000 1.039 48 T CA 1.527 63.637 62.100 0.015 0.000 1.142 48 T CB -0.284 68.595 68.868 0.019 0.000 0.866 48 T HN 0.181 nan 8.240 nan 0.000 0.444 49 L N 1.061 122.314 121.223 0.050 0.000 2.046 49 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 49 L C 2.658 179.540 176.870 0.020 0.000 1.077 49 L CA 1.501 56.359 54.840 0.030 0.000 0.747 49 L CB -0.481 41.600 42.059 0.036 0.000 0.896 49 L HN 0.137 nan 8.230 nan 0.000 0.432 50 E N -0.434 119.789 120.200 0.038 0.000 2.072 50 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 50 E C 2.382 178.986 176.600 0.007 0.000 0.985 50 E CA 1.103 57.517 56.400 0.023 0.000 0.801 50 E CB -0.388 29.326 29.700 0.022 0.000 0.750 50 E HN 0.453 nan 8.360 nan 0.000 0.452 51 L N 0.575 121.800 121.223 0.004 0.000 2.093 51 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 51 L C 2.541 179.407 176.870 -0.008 0.000 1.085 51 L CA 0.901 55.740 54.840 -0.002 0.000 0.755 51 L CB -0.532 41.527 42.059 -0.001 0.000 0.904 51 L HN 0.056 nan 8.230 nan 0.000 0.435 52 A N 0.408 123.222 122.820 -0.010 0.000 1.892 52 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 52 A C 2.200 179.776 177.584 -0.014 0.000 1.188 52 A CA 1.968 53.994 52.037 -0.018 0.000 0.631 52 A CB -1.233 17.757 19.000 -0.017 0.000 0.822 52 A HN 0.453 nan 8.150 nan 0.000 0.447 53 G N -1.964 106.832 108.800 -0.007 0.000 3.026 53 G HA2 0.168 4.128 3.960 -0.000 0.000 0.208 53 G HA3 0.168 4.128 3.960 -0.000 0.000 0.208 53 G C 1.345 176.243 174.900 -0.003 0.000 1.169 53 G CA 0.398 45.496 45.100 -0.004 0.000 0.788 53 G HN 0.560 nan 8.290 nan 0.000 0.533 54 R N -1.043 119.454 120.500 -0.005 0.000 2.507 54 R HA 0.231 4.570 4.340 -0.000 0.000 0.230 54 R C 0.540 176.838 176.300 -0.004 0.000 0.897 54 R CA 0.198 56.296 56.100 -0.003 0.000 1.006 54 R CB 0.891 31.189 30.300 -0.002 0.000 1.341 54 R HN 0.309 nan 8.270 nan 0.000 0.604 55 V N -1.848 118.062 119.914 -0.006 0.000 3.234 55 V HA 0.419 4.539 4.120 -0.000 0.000 0.317 55 V C 1.006 177.094 176.094 -0.011 0.000 1.147 55 V CA -0.903 61.395 62.300 -0.004 0.000 1.037 55 V CB 2.080 33.904 31.823 0.001 0.000 1.148 55 V HN -0.029 nan 8.190 nan 0.000 0.455 56 R N 0.031 120.527 120.500 -0.007 0.000 2.055 56 R HA 0.180 4.519 4.340 -0.000 0.000 0.226 56 R C 0.901 177.179 176.300 -0.037 0.000 1.135 56 R CA 1.011 57.103 56.100 -0.013 0.000 0.959 56 R CB 0.141 30.443 30.300 0.002 0.000 0.854 56 R HN 0.801 nan 8.270 nan 0.000 0.431 57 R N -0.153 120.320 120.500 -0.046 0.000 2.604 57 R HA 0.354 4.694 4.340 -0.000 0.000 0.281 57 R C -1.999 174.207 176.300 -0.156 0.000 1.020 57 R CA -0.594 55.425 56.100 -0.135 0.000 0.899 57 R CB 2.170 32.380 30.300 -0.150 0.000 1.205 57 R HN -0.016 nan 8.270 nan 0.000 0.450 58 V N 4.918 124.685 119.914 -0.245 0.000 2.604 58 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 58 V C -1.127 174.775 176.094 -0.320 0.000 1.043 58 V CA -0.691 61.511 62.300 -0.162 0.000 0.888 58 V CB 1.723 33.500 31.823 -0.076 0.000 0.995 58 V HN 0.689 nan 8.190 nan 0.000 0.429 59 Y N 2.591 122.892 120.300 0.003 0.000 2.356 59 Y HA 0.689 5.238 4.550 -0.001 0.000 0.334 59 Y C 0.476 176.377 175.900 0.002 0.000 0.958 59 Y CA -0.483 57.619 58.100 0.003 0.000 1.196 59 Y CB 1.732 40.194 38.460 0.003 0.000 1.137 59 Y HN 0.710 nan 8.280 nan 0.000 0.485 60 A N 5.780 128.656 122.820 0.094 0.000 2.249 60 A HA 0.747 5.067 4.320 -0.000 0.000 0.314 60 A C -0.587 177.036 177.584 0.066 0.000 1.290 60 A CA -0.503 51.572 52.037 0.062 0.000 0.893 60 A CB 0.009 19.026 19.000 0.028 0.000 1.165 60 A HN 0.786 nan 8.150 nan 0.000 0.530 61 I N 1.850 122.454 120.570 0.056 0.000 2.562 61 I HA 0.513 4.683 4.170 -0.000 0.000 0.301 61 I C -0.576 175.557 176.117 0.027 0.000 1.003 61 I CA -0.490 60.836 61.300 0.043 0.000 1.127 61 I CB 2.024 40.047 38.000 0.039 0.000 1.304 61 I HN 0.569 nan 8.210 nan 0.000 0.446 62 D N 3.551 123.964 120.400 0.023 0.000 2.812 62 D HA 0.199 4.839 4.640 -0.000 0.000 0.210 62 D C 0.281 176.589 176.300 0.014 0.000 1.260 62 D CA -0.523 53.487 54.000 0.015 0.000 0.817 62 D CB 2.007 42.816 40.800 0.015 0.000 1.694 62 D HN 0.456 nan 8.370 nan 0.000 0.530 63 R N 1.243 121.749 120.500 0.010 0.000 2.081 63 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 63 R C 1.081 177.386 176.300 0.009 0.000 1.131 63 R CA 0.649 56.755 56.100 0.009 0.000 0.960 63 R CB -0.105 30.198 30.300 0.006 0.000 0.856 63 R HN 0.355 nan 8.270 nan 0.000 0.436 64 N N 1.834 120.539 118.700 0.009 0.000 2.431 64 N HA 0.006 4.745 4.740 -0.000 0.000 0.265 64 N C -1.741 173.776 175.510 0.012 0.000 1.184 64 N CA -1.264 51.791 53.050 0.009 0.000 0.943 64 N CB 1.119 39.611 38.487 0.008 0.000 1.080 64 N HN -0.029 nan 8.380 nan 0.000 0.477 65 P HA -0.156 nan 4.420 nan 0.000 0.220 65 P C 0.477 177.785 177.300 0.014 0.000 1.148 65 P CA 1.186 64.294 63.100 0.013 0.000 0.803 65 P CB 0.345 32.052 31.700 0.011 0.000 0.782 66 E N 0.036 120.244 120.200 0.013 0.000 2.150 66 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 66 E C 2.125 178.735 176.600 0.018 0.000 0.985 66 E CA 1.124 57.533 56.400 0.015 0.000 0.814 66 E CB -0.478 29.230 29.700 0.013 0.000 0.752 66 E HN 0.244 nan 8.360 nan 0.000 0.466 67 A N 1.319 124.149 122.820 0.016 0.000 1.897 67 A HA -0.097 4.222 4.320 -0.000 0.000 0.215 67 A C 2.152 179.748 177.584 0.021 0.000 1.181 67 A CA 0.636 52.683 52.037 0.017 0.000 0.620 67 A CB -0.256 18.752 19.000 0.012 0.000 0.821 67 A HN 0.088 nan 8.150 nan 0.000 0.443 68 I N -0.006 120.575 120.570 0.020 0.000 2.226 68 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 68 I C 2.755 178.886 176.117 0.022 0.000 1.100 68 I CA 1.867 63.180 61.300 0.021 0.000 1.374 68 I CB -1.225 36.787 38.000 0.020 0.000 1.057 68 I HN 0.426 nan 8.210 nan 0.000 0.413 69 S N 0.277 115.990 115.700 0.021 0.000 2.356 69 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 69 S C 2.109 176.725 174.600 0.028 0.000 1.032 69 S CA 2.328 60.541 58.200 0.021 0.000 1.005 69 S CB -0.247 62.964 63.200 0.019 0.000 0.867 69 S HN 0.457 nan 8.310 nan 0.000 0.449 70 T N 1.350 115.923 114.554 0.032 0.000 2.708 70 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 70 T C 1.935 176.669 174.700 0.056 0.000 1.037 70 T CA 1.936 64.063 62.100 0.045 0.000 1.146 70 T CB -0.972 67.924 68.868 0.046 0.000 0.865 70 T HN 0.519 nan 8.240 nan 0.000 0.435 71 T N 1.342 115.925 114.554 0.049 0.000 2.746 71 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 71 T C 1.112 175.837 174.700 0.042 0.000 1.039 71 T CA 0.998 63.130 62.100 0.053 0.000 1.142 71 T CB -0.191 68.700 68.868 0.039 0.000 0.866 71 T HN 0.410 nan 8.240 nan 0.000 0.444 75 L N 1.982 123.219 121.223 0.024 0.000 2.027 75 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 75 L C 2.296 179.190 176.870 0.040 0.000 1.074 75 L CA 1.463 56.314 54.840 0.018 0.000 0.745 75 L CB -0.245 41.820 42.059 0.010 0.000 0.898 75 L HN 0.162 nan 8.230 nan 0.000 0.433 76 Q N -0.452 119.366 119.800 0.031 0.000 2.050 76 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 76 Q C 2.318 178.327 176.000 0.015 0.000 0.980 76 Q CA 1.437 57.251 55.803 0.018 0.000 0.840 76 Q CB -0.248 28.495 28.738 0.008 0.000 0.898 76 Q HN 0.339 nan 8.270 nan 0.000 0.424 77 R N 0.041 120.560 120.500 0.031 0.000 2.139 77 R HA -0.185 4.154 4.340 -0.000 0.000 0.243 77 R C 0.742 176.957 176.300 -0.142 0.000 1.145 77 R CA 1.507 57.589 56.100 -0.030 0.000 0.976 77 R CB 0.013 30.325 30.300 0.021 0.000 0.866 77 R HN 0.391 nan 8.270 nan 0.000 0.449 78 H N -2.074 116.935 119.070 -0.101 0.000 2.542 78 H HA 0.263 4.818 4.556 -0.001 0.000 0.283 78 H C 0.638 175.926 175.328 -0.067 0.000 1.059 78 H CA 0.467 56.455 56.048 -0.101 0.000 1.162 78 H CB 1.115 30.791 29.762 -0.143 0.000 1.539 78 H HN 0.430 nan 8.280 nan 0.000 0.543 79 G N 0.895 109.715 108.800 0.033 0.000 2.249 79 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 79 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 79 G C -0.190 174.720 174.900 0.016 0.000 1.036 79 G CA 0.424 45.531 45.100 0.011 0.000 0.824 79 G HN 0.327 nan 8.290 nan 0.000 0.504 80 L N -1.946 119.291 121.223 0.024 0.000 2.279 80 L HA 0.843 5.183 4.340 -0.000 0.000 0.262 80 L C 1.412 178.282 176.870 -0.000 0.000 1.019 80 L CA -0.142 54.703 54.840 0.008 0.000 0.823 80 L CB 2.039 44.102 42.059 0.007 0.000 1.358 80 L HN 0.759 nan 8.230 nan 0.000 0.432 81 G N 0.133 108.926 108.800 -0.012 0.000 2.421 81 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.188 81 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.188 81 G C 0.482 175.365 174.900 -0.028 0.000 1.001 81 G CA 0.251 45.340 45.100 -0.018 0.000 0.693 81 G HN 0.745 nan 8.290 nan 0.000 0.479 82 D N 1.888 122.272 120.400 -0.026 0.000 2.348 82 D HA 0.010 4.649 4.640 -0.000 0.000 0.216 82 D C 1.376 177.649 176.300 -0.045 0.000 0.970 82 D CA 1.352 55.334 54.000 -0.030 0.000 0.889 82 D CB -0.372 40.415 40.800 -0.021 0.000 0.912 82 D HN 0.518 nan 8.370 nan 0.000 0.524 83 N N 0.244 118.910 118.700 -0.057 0.000 2.282 83 N HA 0.064 4.804 4.740 -0.000 0.000 0.240 83 N C -0.865 174.567 175.510 -0.131 0.000 1.182 83 N CA -0.357 52.642 53.050 -0.085 0.000 0.874 83 N CB 0.598 39.045 38.487 -0.067 0.000 1.126 83 N HN 0.017 nan 8.380 nan 0.000 0.516 84 V N 0.971 120.816 119.914 -0.115 0.000 2.409 84 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 84 V C -0.226 175.787 176.094 -0.135 0.000 1.020 84 V CA -0.449 61.771 62.300 -0.134 0.000 0.848 84 V CB 1.620 33.400 31.823 -0.071 0.000 0.990 84 V HN 0.113 nan 8.190 nan 0.000 0.430 85 T N 6.966 121.397 114.554 -0.206 0.000 2.781 85 T HA 0.562 4.912 4.350 -0.000 0.000 0.305 85 T C 0.096 174.788 174.700 -0.013 0.000 1.001 85 T CA -0.147 61.884 62.100 -0.114 0.000 0.950 85 T CB 0.352 69.126 68.868 -0.156 0.000 0.955 85 T HN 0.307 nan 8.240 nan 0.000 0.471 89 G N 2.798 111.608 108.800 0.016 0.000 2.359 89 G HA2 0.084 4.044 3.960 -0.000 0.000 0.314 89 G HA3 0.084 4.044 3.960 -0.000 0.000 0.314 89 G C -1.592 173.314 174.900 0.010 0.000 1.364 89 G CA -0.575 44.533 45.100 0.012 0.000 0.978 89 G HN 0.519 nan 8.290 nan 0.000 0.615 90 D N 0.241 120.645 120.400 0.007 0.000 2.389 90 D HA 0.574 5.214 4.640 -0.000 0.000 0.247 90 D C 1.558 177.860 176.300 0.003 0.000 1.128 90 D CA 1.064 55.067 54.000 0.004 0.000 0.884 90 D CB 1.457 42.259 40.800 0.003 0.000 1.194 90 D HN 0.875 nan 8.370 nan 0.000 0.441 91 A N 5.522 128.343 122.820 0.003 0.000 1.869 91 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 91 A C -0.463 177.118 177.584 -0.005 0.000 1.203 91 A CA 1.513 53.550 52.037 0.000 0.000 0.638 91 A CB -1.657 17.343 19.000 -0.001 0.000 0.831 91 A HN 0.629 nan 8.150 nan 0.000 0.450 92 P HA -0.215 nan 4.420 nan 0.000 0.216 92 P C 1.529 178.822 177.300 -0.011 0.000 1.157 92 P CA 1.802 64.897 63.100 -0.008 0.000 0.880 92 P CB -0.040 31.657 31.700 -0.006 0.000 0.791 93 E N -0.741 119.454 120.200 -0.009 0.000 2.047 93 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 93 E C 1.999 178.590 176.600 -0.015 0.000 0.987 93 E CA 1.090 57.484 56.400 -0.010 0.000 0.799 93 E CB -0.545 29.152 29.700 -0.005 0.000 0.752 93 E HN 0.043 nan 8.360 nan 0.000 0.449 94 A N 1.052 123.866 122.820 -0.011 0.000 1.933 94 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 94 A C 2.184 179.745 177.584 -0.038 0.000 1.175 94 A CA 1.014 53.043 52.037 -0.013 0.000 0.628 94 A CB -0.640 18.363 19.000 0.005 0.000 0.814 94 A HN 0.326 nan 8.150 nan 0.000 0.444 95 L N -0.986 120.214 121.223 -0.037 0.000 2.131 95 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 95 L C 2.409 179.235 176.870 -0.073 0.000 1.092 95 L CA 0.947 55.752 54.840 -0.058 0.000 0.759 95 L CB -0.432 41.605 42.059 -0.037 0.000 0.903 95 L HN 0.487 nan 8.230 nan 0.000 0.435 96 C N -0.303 118.966 119.300 -0.051 0.000 2.456 96 C HA -0.084 4.376 4.460 -0.000 0.000 0.279 96 C C 2.452 177.406 174.990 -0.061 0.000 1.427 96 C CA 0.510 59.499 59.018 -0.048 0.000 1.778 96 C CB -0.774 26.948 27.740 -0.030 0.000 1.842 96 C HN 0.418 nan 8.230 nan 0.000 0.531 97 K N 0.792 121.149 120.400 -0.071 0.000 2.400 97 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 97 K C 0.704 177.225 176.600 -0.131 0.000 1.033 97 K CA 0.329 56.573 56.287 -0.072 0.000 1.021 97 K CB 0.068 32.543 32.500 -0.043 0.000 0.808 97 K HN 0.639 nan 8.250 nan 0.000 0.505 98 I N -0.654 119.780 120.570 -0.228 0.000 2.797 98 I HA 0.364 4.534 4.170 -0.000 0.000 0.310 98 I C -2.398 173.536 176.117 -0.305 0.000 0.990 98 I CA -2.594 58.438 61.300 -0.446 0.000 1.228 98 I CB 0.815 38.307 38.000 -0.847 0.000 1.406 98 I HN -0.223 nan 8.210 nan 0.000 0.534 99 P HA 0.152 nan 4.420 nan 0.000 0.286 99 P C -0.982 176.253 177.300 -0.107 0.000 1.293 99 P CA -0.233 62.791 63.100 -0.126 0.000 0.770 99 P CB 0.361 32.036 31.700 -0.040 0.000 1.206 100 D N -0.430 119.945 120.400 -0.041 0.000 2.382 100 D HA 0.222 4.862 4.640 -0.000 0.000 0.240 100 D C 0.358 176.660 176.300 0.003 0.000 1.146 100 D CA 0.343 54.332 54.000 -0.018 0.000 0.897 100 D CB 0.138 40.938 40.800 0.002 0.000 1.197 100 D HN 0.261 nan 8.370 nan 0.000 0.432 101 I N -2.115 118.462 120.570 0.011 0.000 2.693 101 I HA 0.399 4.569 4.170 -0.000 0.000 0.303 101 I C 0.092 176.232 176.117 0.039 0.000 1.025 101 I CA -0.759 60.562 61.300 0.035 0.000 1.086 101 I CB 2.192 40.210 38.000 0.030 0.000 1.268 101 I HN 0.033 nan 8.210 nan 0.000 0.440 102 D N 3.784 124.210 120.400 0.045 0.000 2.324 102 D HA 0.324 4.964 4.640 -0.000 0.000 0.212 102 D C 0.355 176.673 176.300 0.031 0.000 0.984 102 D CA 1.234 55.257 54.000 0.038 0.000 0.885 102 D CB 1.125 41.947 40.800 0.037 0.000 0.996 102 D HN 0.433 nan 8.370 nan 0.000 0.505 103 I N 0.501 121.090 120.570 0.031 0.000 2.582 103 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 103 I C -1.038 175.090 176.117 0.018 0.000 1.066 103 I CA -0.880 60.431 61.300 0.019 0.000 1.053 103 I CB 2.527 40.536 38.000 0.017 0.000 1.241 103 I HN -0.237 nan 8.210 nan 0.000 0.421 104 A N 5.925 128.744 122.820 -0.002 0.000 2.357 104 A HA 0.773 5.093 4.320 -0.000 0.000 0.295 104 A C -1.194 176.379 177.584 -0.017 0.000 1.121 104 A CA -0.484 51.549 52.037 -0.007 0.000 0.742 104 A CB 1.336 20.323 19.000 -0.022 0.000 1.181 104 A HN 0.391 nan 8.150 nan 0.000 0.454 105 V N 3.241 123.150 119.914 -0.008 0.000 2.384 105 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 105 V C -0.249 175.837 176.094 -0.013 0.000 1.020 105 V CA -0.520 61.772 62.300 -0.014 0.000 0.850 105 V CB 1.646 33.461 31.823 -0.012 0.000 0.987 105 V HN 0.621 nan 8.190 nan 0.000 0.436 106 V N 4.578 124.480 119.914 -0.019 0.000 2.304 106 V HA 0.367 4.487 4.120 -0.000 0.000 0.269 106 V C 1.287 177.371 176.094 -0.016 0.000 1.036 106 V CA 0.273 62.563 62.300 -0.018 0.000 0.840 106 V CB 0.854 32.663 31.823 -0.024 0.000 1.036 106 V HN 0.983 nan 8.190 nan 0.000 0.466 107 G N 3.118 111.909 108.800 -0.015 0.000 2.880 107 G HA2 0.473 4.432 3.960 -0.000 0.000 0.209 107 G HA3 0.473 4.432 3.960 -0.000 0.000 0.209 107 G C 0.554 175.444 174.900 -0.017 0.000 1.157 107 G CA 0.563 45.652 45.100 -0.019 0.000 0.779 107 G HN 0.953 nan 8.290 nan 0.000 0.539 108 G N -0.905 107.888 108.800 -0.012 0.000 2.752 108 G HA2 0.442 4.401 3.960 -0.000 0.000 0.298 108 G HA3 0.442 4.401 3.960 -0.000 0.000 0.298 108 G C 0.144 175.040 174.900 -0.007 0.000 1.434 108 G CA 0.576 45.670 45.100 -0.009 0.000 1.004 108 G HN 0.473 nan 8.290 nan 0.000 0.560 109 S N -0.099 115.597 115.700 -0.006 0.000 2.554 109 S HA 0.397 4.867 4.470 -0.000 0.000 0.227 109 S C 1.814 176.413 174.600 -0.002 0.000 1.050 109 S CA 1.042 59.239 58.200 -0.005 0.000 0.927 109 S CB 0.512 63.708 63.200 -0.007 0.000 0.859 109 S HN 2.551 nan 8.310 nan 0.000 0.494 110 G N 1.473 110.273 108.800 -0.000 0.000 2.321 110 G HA2 0.100 4.060 3.960 -0.000 0.000 0.287 110 G HA3 0.100 4.060 3.960 -0.000 0.000 0.287 110 G C 1.160 176.062 174.900 0.003 0.000 1.018 110 G CA 0.665 45.766 45.100 0.001 0.000 0.855 110 G HN 1.859 nan 8.290 nan 0.000 0.507 111 G N -1.312 107.490 108.800 0.003 0.000 2.213 111 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 111 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 111 G C 0.422 175.324 174.900 0.003 0.000 0.991 111 G CA 0.804 45.907 45.100 0.005 0.000 0.629 111 G HN 0.986 nan 8.290 nan 0.000 0.517 112 E N 0.002 120.202 120.200 0.000 0.000 2.496 112 E HA 0.410 4.760 4.350 -0.000 0.000 0.202 112 E C 1.904 178.501 176.600 -0.005 0.000 1.021 112 E CA -0.345 56.054 56.400 -0.002 0.000 1.015 112 E CB 0.508 30.207 29.700 -0.002 0.000 1.102 112 E HN 0.338 nan 8.360 nan 0.000 0.452 113 L N 1.369 122.587 121.223 -0.007 0.000 1.990 113 L HA -0.314 4.026 4.340 -0.000 0.000 0.213 113 L C 2.444 179.303 176.870 -0.017 0.000 1.072 113 L CA 2.160 56.992 54.840 -0.014 0.000 0.755 113 L CB -0.353 41.695 42.059 -0.017 0.000 0.889 113 L HN 0.216 nan 8.230 nan 0.000 0.432 114 Q N -0.769 119.021 119.800 -0.016 0.000 2.077 114 Q HA -0.310 4.030 4.340 -0.000 0.000 0.206 114 Q C 2.270 178.266 176.000 -0.007 0.000 0.989 114 Q CA 2.324 58.117 55.803 -0.016 0.000 0.853 114 Q CB -0.282 28.448 28.738 -0.015 0.000 0.907 114 Q HN 0.736 nan 8.270 nan 0.000 0.418 115 E N -0.033 120.164 120.200 -0.005 0.000 2.051 115 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 115 E C 2.014 178.612 176.600 -0.003 0.000 0.991 115 E CA 1.239 57.637 56.400 -0.002 0.000 0.799 115 E CB -0.158 29.541 29.700 -0.003 0.000 0.748 115 E HN 0.482 nan 8.360 nan 0.000 0.449 116 I N 0.924 121.491 120.570 -0.006 0.000 2.163 116 I HA -0.310 3.859 4.170 -0.000 0.000 0.243 116 I C 2.435 178.547 176.117 -0.008 0.000 1.085 116 I CA 0.975 62.270 61.300 -0.009 0.000 1.347 116 I CB -0.193 37.800 38.000 -0.012 0.000 1.044 116 I HN 0.219 nan 8.210 nan 0.000 0.408 117 L N 0.032 121.249 121.223 -0.010 0.000 2.083 117 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 117 L C 2.762 179.650 176.870 0.031 0.000 1.083 117 L CA 1.343 56.180 54.840 -0.006 0.000 0.752 117 L CB -0.529 41.520 42.059 -0.017 0.000 0.899 117 L HN 0.177 nan 8.230 nan 0.000 0.433 118 R N 0.055 120.572 120.500 0.028 0.000 2.081 118 R HA -0.118 4.221 4.340 -0.000 0.000 0.235 118 R C 2.273 178.593 176.300 0.033 0.000 1.131 118 R CA 1.323 57.446 56.100 0.037 0.000 0.960 118 R CB -0.379 29.933 30.300 0.019 0.000 0.856 118 R HN 0.298 nan 8.270 nan 0.000 0.436 119 I N 0.681 121.261 120.570 0.016 0.000 2.179 119 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 119 I C 2.278 178.404 176.117 0.014 0.000 1.088 119 I CA 1.366 62.671 61.300 0.008 0.000 1.357 119 I CB -0.253 37.744 38.000 -0.004 0.000 1.051 119 I HN 0.133 nan 8.210 nan 0.000 0.409 120 I N 0.836 121.415 120.570 0.015 0.000 2.208 120 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 120 I C 2.662 178.818 176.117 0.064 0.000 1.097 120 I CA 1.463 62.774 61.300 0.017 0.000 1.363 120 I CB -0.457 37.537 38.000 -0.010 0.000 1.051 120 I HN 0.250 nan 8.210 nan 0.000 0.413 121 K N 1.127 121.597 120.400 0.117 0.000 2.063 121 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 121 K C 1.443 178.111 176.600 0.114 0.000 1.048 121 K CA 2.087 58.504 56.287 0.216 0.000 0.928 121 K CB -0.091 32.557 32.500 0.246 0.000 0.713 121 K HN 0.269 nan 8.250 nan 0.000 0.442 122 D N 0.446 120.882 120.400 0.060 0.000 2.348 122 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 122 D C 0.998 177.311 176.300 0.022 0.000 0.970 122 D CA 0.960 54.977 54.000 0.029 0.000 0.889 122 D CB 0.210 41.017 40.800 0.013 0.000 0.912 122 D HN 0.368 nan 8.370 nan 0.000 0.524 123 K N -0.162 120.253 120.400 0.025 0.000 2.358 123 K HA 0.112 4.432 4.320 -0.000 0.000 0.200 123 K C 0.264 176.877 176.600 0.023 0.000 1.030 123 K CA -0.478 55.815 56.287 0.009 0.000 1.097 123 K CB 0.956 33.447 32.500 -0.015 0.000 0.862 123 K HN -0.038 nan 8.250 nan 0.000 0.534 124 L N 2.932 124.187 121.223 0.053 0.000 2.369 124 L HA 0.086 4.426 4.340 -0.000 0.000 0.279 124 L C -0.206 176.701 176.870 0.061 0.000 1.108 124 L CA 0.214 55.095 54.840 0.068 0.000 0.852 124 L CB 0.185 42.318 42.059 0.124 0.000 1.169 124 L HN -0.073 nan 8.230 nan 0.000 0.452 125 K N 5.730 126.158 120.400 0.047 0.000 2.319 125 K HA 0.200 4.520 4.320 -0.000 0.000 0.265 125 K C -2.183 174.446 176.600 0.048 0.000 1.000 125 K CA -1.477 54.834 56.287 0.040 0.000 0.943 125 K CB -0.116 32.405 32.500 0.034 0.000 0.950 125 K HN 0.448 nan 8.250 nan 0.000 0.485 126 P HA -0.085 nan 4.420 nan 0.000 0.262 126 P C 0.368 177.695 177.300 0.045 0.000 1.182 126 P CA 1.024 64.148 63.100 0.040 0.000 0.761 126 P CB 0.364 32.080 31.700 0.026 0.000 0.795 127 G N 2.104 110.938 108.800 0.057 0.000 2.148 127 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.254 127 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.254 127 G C 0.623 175.559 174.900 0.060 0.000 0.981 127 G CA -0.256 44.877 45.100 0.056 0.000 0.670 127 G HN 0.884 nan 8.290 nan 0.000 0.528 128 G N -0.677 108.166 108.800 0.072 0.000 2.569 128 G HA2 0.583 4.542 3.960 -0.000 0.000 0.249 128 G HA3 0.583 4.542 3.960 -0.000 0.000 0.249 128 G C 0.009 174.942 174.900 0.054 0.000 1.216 128 G CA -0.443 44.694 45.100 0.060 0.000 0.845 128 G HN 0.542 nan 8.290 nan 0.000 0.568 129 R N -0.411 120.103 120.500 0.024 0.000 2.599 129 R HA 0.537 4.877 4.340 -0.000 0.000 0.295 129 R C -0.545 175.732 176.300 -0.038 0.000 0.963 129 R CA -0.509 55.593 56.100 0.004 0.000 0.883 129 R CB 2.228 32.538 30.300 0.016 0.000 1.171 129 R HN 0.399 nan 8.270 nan 0.000 0.450 130 I N 3.984 124.498 120.570 -0.094 0.000 2.433 130 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 130 I C -0.637 175.446 176.117 -0.057 0.000 1.001 130 I CA -0.763 60.462 61.300 -0.125 0.000 1.119 130 I CB 1.723 39.551 38.000 -0.286 0.000 1.289 130 I HN 0.434 nan 8.210 nan 0.000 0.438 131 I N 6.440 126.992 120.570 -0.029 0.000 2.500 131 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 131 I C -0.749 175.364 176.117 -0.006 0.000 1.063 131 I CA -0.635 60.675 61.300 0.016 0.000 1.062 131 I CB 2.114 40.121 38.000 0.010 0.000 1.223 131 I HN 0.137 nan 8.210 nan 0.000 0.435 132 V N 4.534 124.448 119.914 0.000 0.000 2.398 132 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 132 V C 0.156 176.253 176.094 0.004 0.000 1.026 132 V CA -0.486 61.808 62.300 -0.011 0.000 0.868 132 V CB 1.696 33.502 31.823 -0.028 0.000 0.982 132 V HN 0.694 nan 8.190 nan 0.000 0.443 133 T N 4.730 119.282 114.554 -0.004 0.000 2.728 133 T HA 0.630 4.980 4.350 -0.000 0.000 0.296 133 T C 0.114 174.812 174.700 -0.003 0.000 0.940 133 T CA -0.168 61.930 62.100 -0.004 0.000 1.013 133 T CB 1.054 69.912 68.868 -0.016 0.000 0.912 133 T HN 0.897 nan 8.240 nan 0.000 0.484 134 A N 3.401 126.223 122.820 0.005 0.000 2.319 134 A HA 0.685 5.005 4.320 -0.000 0.000 0.310 134 A C 0.914 178.503 177.584 0.008 0.000 1.152 134 A CA -0.911 51.131 52.037 0.007 0.000 0.783 134 A CB 0.330 19.338 19.000 0.014 0.000 1.184 134 A HN 0.994 nan 8.150 nan 0.000 0.474 135 I N 0.243 120.816 120.570 0.005 0.000 3.939 135 I HA 0.358 4.528 4.170 -0.000 0.000 0.313 135 I C -0.326 175.797 176.117 0.009 0.000 1.274 135 I CA 0.027 61.329 61.300 0.004 0.000 1.301 135 I CB -0.013 37.985 38.000 -0.003 0.000 1.105 135 I HN 0.349 nan 8.210 nan 0.000 0.427 136 L N 2.103 123.334 121.223 0.013 0.000 2.312 136 L HA 0.217 4.556 4.340 -0.000 0.000 0.281 136 L C 1.137 178.025 176.870 0.030 0.000 1.070 136 L CA -0.542 54.309 54.840 0.019 0.000 0.805 136 L CB 2.007 44.077 42.059 0.019 0.000 1.174 136 L HN 0.206 nan 8.230 nan 0.000 0.434 137 L N 2.716 123.957 121.223 0.030 0.000 2.079 137 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 137 L C 2.064 178.978 176.870 0.074 0.000 1.081 137 L CA 1.985 56.849 54.840 0.040 0.000 0.752 137 L CB -0.361 41.711 42.059 0.021 0.000 0.896 137 L HN 0.632 nan 8.230 nan 0.000 0.433 138 E N -0.619 119.624 120.200 0.071 0.000 2.077 138 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 138 E C 2.076 178.749 176.600 0.121 0.000 0.989 138 E CA 1.873 58.341 56.400 0.113 0.000 0.800 138 E CB -0.736 29.012 29.700 0.079 0.000 0.746 138 E HN 0.520 nan 8.360 nan 0.000 0.452 139 T N 0.969 115.563 114.554 0.067 0.000 2.788 139 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 139 T C 1.589 176.311 174.700 0.037 0.000 1.044 139 T CA 1.368 63.491 62.100 0.038 0.000 1.139 139 T CB -0.144 68.737 68.868 0.021 0.000 0.867 139 T HN 0.115 nan 8.240 nan 0.000 0.454 140 K N 0.281 120.719 120.400 0.063 0.000 2.026 140 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 140 K C 1.984 178.636 176.600 0.087 0.000 1.048 140 K CA 1.231 57.555 56.287 0.062 0.000 0.929 140 K CB -0.322 32.221 32.500 0.071 0.000 0.713 140 K HN 0.265 nan 8.250 nan 0.000 0.439 141 F N 2.485 122.430 119.950 -0.008 0.000 2.084 141 F HA -0.170 4.355 4.527 -0.002 0.000 0.296 141 F C 2.277 178.073 175.800 -0.007 0.000 1.111 141 F CA 1.591 59.587 58.000 -0.008 0.000 1.224 141 F CB -0.373 38.624 39.000 -0.005 0.000 0.991 141 F HN -0.056 nan 8.300 nan 0.000 0.471 142 E N 1.217 121.293 120.200 -0.206 0.000 2.070 142 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 142 E C 1.233 177.699 176.600 -0.223 0.000 1.004 142 E CA 1.020 57.258 56.400 -0.269 0.000 0.805 142 E CB -0.825 28.835 29.700 -0.066 0.000 0.744 142 E HN 0.457 nan 8.360 nan 0.000 0.451 146 C N 1.718 120.931 119.300 -0.146 0.000 2.432 146 C HA -0.016 4.444 4.460 -0.000 0.000 0.277 146 C C 2.459 177.451 174.990 0.003 0.000 1.249 146 C CA 0.932 59.913 59.018 -0.063 0.000 1.725 146 C CB -0.997 26.709 27.740 -0.056 0.000 2.028 146 C HN 0.439 nan 8.230 nan 0.000 0.477 147 L N 0.039 121.259 121.223 -0.005 0.000 2.131 147 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 147 L C 2.862 179.825 176.870 0.154 0.000 1.092 147 L CA 1.424 56.318 54.840 0.090 0.000 0.759 147 L CB -0.625 41.409 42.059 -0.042 0.000 0.903 147 L HN 0.386 nan 8.230 nan 0.000 0.435 148 R N -0.173 120.351 120.500 0.040 0.000 2.073 148 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 148 R C 1.799 178.108 176.300 0.015 0.000 1.120 148 R CA 1.337 57.452 56.100 0.026 0.000 0.967 148 R CB -0.179 30.111 30.300 -0.015 0.000 0.862 148 R HN 0.317 nan 8.270 nan 0.000 0.436 149 D N 0.575 120.977 120.400 0.003 0.000 2.219 149 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 149 D C 1.429 177.726 176.300 -0.005 0.000 0.970 149 D CA 0.962 54.957 54.000 -0.008 0.000 0.851 149 D CB 0.078 40.868 40.800 -0.018 0.000 0.943 149 D HN 0.211 nan 8.370 nan 0.000 0.488 150 L N -0.707 120.538 121.223 0.037 0.000 2.611 150 L HA 0.233 4.573 4.340 -0.000 0.000 0.229 150 L C 1.315 178.075 176.870 -0.184 0.000 1.137 150 L CA 0.198 55.042 54.840 0.007 0.000 0.901 150 L CB -0.033 42.135 42.059 0.182 0.000 1.098 150 L HN 0.092 nan 8.230 nan 0.000 0.456 151 G N -0.299 108.420 108.800 -0.135 0.000 2.141 151 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 151 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 151 G C 0.061 174.795 174.900 -0.276 0.000 0.982 151 G CA -0.358 44.610 45.100 -0.220 0.000 0.662 151 G HN 0.199 nan 8.290 nan 0.000 0.527 152 F N 0.520 120.449 119.950 -0.034 0.000 2.380 152 F HA 0.514 5.042 4.527 0.001 0.000 0.321 152 F C 0.771 176.543 175.800 -0.046 0.000 1.103 152 F CA -0.719 57.259 58.000 -0.035 0.000 1.067 152 F CB 0.849 39.827 39.000 -0.038 0.000 1.265 152 F HN -0.041 nan 8.300 nan 0.000 0.517 153 D N 1.608 122.120 120.400 0.187 0.000 2.313 153 D HA 0.326 4.965 4.640 -0.000 0.000 0.239 153 D C -1.066 175.244 176.300 0.015 0.000 1.142 153 D CA 0.070 54.109 54.000 0.065 0.000 0.847 153 D CB 1.202 42.032 40.800 0.050 0.000 1.082 153 D HN 0.128 nan 8.370 nan 0.000 0.480 154 V N 4.512 124.399 119.914 -0.046 0.000 2.581 154 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 154 V C 0.328 176.277 176.094 -0.243 0.000 1.041 154 V CA -0.935 61.276 62.300 -0.148 0.000 0.907 154 V CB 1.961 33.723 31.823 -0.101 0.000 0.994 154 V HN 0.538 nan 8.190 nan 0.000 0.442 155 N N 2.424 120.840 118.700 -0.474 0.000 2.329 155 N HA 0.657 5.397 4.740 -0.000 0.000 0.282 155 N C -1.499 173.707 175.510 -0.507 0.000 1.198 155 N CA -0.435 52.295 53.050 -0.533 0.000 0.790 155 N CB 3.235 41.263 38.487 -0.765 0.000 1.579 155 N HN 0.708 nan 8.380 nan 0.000 0.475 156 I N 0.256 120.712 120.570 -0.190 0.000 2.619 156 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 156 I C -1.252 174.920 176.117 0.091 0.000 1.100 156 I CA -0.219 61.070 61.300 -0.019 0.000 1.043 156 I CB 2.029 40.020 38.000 -0.015 0.000 1.239 156 I HN 0.344 nan 8.210 nan 0.000 0.420 157 T N 5.606 120.255 114.554 0.160 0.000 2.881 157 T HA 0.312 4.662 4.350 -0.000 0.000 0.291 157 T C -1.078 173.668 174.700 0.077 0.000 0.990 157 T CA -0.395 61.781 62.100 0.127 0.000 0.976 157 T CB 1.420 70.383 68.868 0.158 0.000 0.970 157 T HN 0.618 nan 8.240 nan 0.000 0.438 158 E N 3.449 123.680 120.200 0.050 0.000 2.145 158 E HA 0.519 4.869 4.350 -0.000 0.000 0.270 158 E C -1.026 175.588 176.600 0.023 0.000 0.906 158 E CA -0.661 55.759 56.400 0.033 0.000 0.761 158 E CB 0.727 30.444 29.700 0.028 0.000 1.116 158 E HN 0.493 nan 8.360 nan 0.000 0.408 159 L N 4.595 125.827 121.223 0.015 0.000 2.272 159 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 159 L C -0.107 176.765 176.870 0.004 0.000 1.032 159 L CA -0.693 54.151 54.840 0.007 0.000 0.810 159 L CB 1.149 43.208 42.059 -0.001 0.000 1.205 159 L HN 0.498 nan 8.230 nan 0.000 0.422 160 N N 4.988 123.690 118.700 0.003 0.000 2.511 160 N HA 0.491 5.231 4.740 -0.000 0.000 0.249 160 N C -0.886 174.624 175.510 0.000 0.000 0.971 160 N CA -0.298 52.754 53.050 0.002 0.000 0.938 160 N CB 1.956 40.445 38.487 0.003 0.000 1.131 160 N HN 0.422 nan 8.380 nan 0.000 0.505 161 I N 1.447 122.016 120.570 -0.002 0.000 2.460 161 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 161 I C 0.094 176.210 176.117 -0.002 0.000 0.989 161 I CA -0.750 60.548 61.300 -0.003 0.000 1.173 161 I CB 1.850 39.846 38.000 -0.006 0.000 1.338 161 I HN 0.320 nan 8.210 nan 0.000 0.456 162 A N 6.269 129.088 122.820 -0.001 0.000 2.374 162 A HA 0.832 5.152 4.320 -0.000 0.000 0.305 162 A C -0.707 176.878 177.584 0.001 0.000 1.053 162 A CA -0.712 51.325 52.037 0.000 0.000 0.726 162 A CB 1.224 20.225 19.000 0.001 0.000 1.229 162 A HN 0.739 nan 8.150 nan 0.000 0.431 163 R N 1.146 121.647 120.500 0.001 0.000 2.599 163 R HA 0.565 4.905 4.340 -0.000 0.000 0.295 163 R C 0.285 176.587 176.300 0.003 0.000 0.963 163 R CA -0.635 55.467 56.100 0.003 0.000 0.883 163 R CB 2.264 32.566 30.300 0.004 0.000 1.171 163 R HN 0.863 nan 8.270 nan 0.000 0.450 164 G N 1.888 110.691 108.800 0.004 0.000 2.406 164 G HA2 0.172 4.131 3.960 -0.000 0.000 0.251 164 G HA3 0.172 4.131 3.960 -0.000 0.000 0.251 164 G C -0.479 174.424 174.900 0.005 0.000 1.271 164 G CA -0.230 44.872 45.100 0.004 0.000 0.859 164 G HN 0.419 nan 8.290 nan 0.000 0.540 165 R N 1.735 122.237 120.500 0.004 0.000 2.686 165 R HA 0.574 4.914 4.340 -0.000 0.000 0.286 165 R C -0.213 176.089 176.300 0.004 0.000 0.969 165 R CA -0.818 55.285 56.100 0.005 0.000 0.898 165 R CB 1.679 31.982 30.300 0.005 0.000 1.183 165 R HN 0.604 nan 8.270 nan 0.000 0.456 166 A N 4.393 127.215 122.820 0.004 0.000 2.444 166 A HA 0.285 4.605 4.320 -0.000 0.000 0.273 166 A C -0.788 176.798 177.584 0.003 0.000 1.136 166 A CA -0.195 51.844 52.037 0.004 0.000 0.799 166 A CB 0.042 19.044 19.000 0.004 0.000 1.081 166 A HN 0.533 nan 8.150 nan 0.000 0.509 167 L N 2.700 123.925 121.223 0.003 0.000 2.404 167 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 167 L C -0.823 176.048 176.870 0.002 0.000 0.980 167 L CA -0.133 54.709 54.840 0.003 0.000 0.836 167 L CB 1.289 43.349 42.059 0.003 0.000 1.238 167 L HN 0.751 nan 8.230 nan 0.000 0.408 168 D N 5.619 126.020 120.400 0.002 0.000 2.779 168 D HA -0.227 4.413 4.640 -0.000 0.000 0.223 168 D C 0.386 176.687 176.300 0.002 0.000 1.227 168 D CA 0.837 54.839 54.000 0.002 0.000 0.653 168 D CB -0.417 40.385 40.800 0.002 0.000 0.973 168 D HN 0.712 nan 8.370 nan 0.000 0.402 169 R N -3.517 116.984 120.500 0.002 0.000 3.922 169 R HA -0.151 4.189 4.340 -0.000 0.000 0.447 169 R C 0.902 177.204 176.300 0.002 0.000 1.035 169 R CA 1.541 57.642 56.100 0.002 0.000 1.289 169 R CB -2.262 28.039 30.300 0.002 0.000 1.906 169 R HN 0.540 nan 8.270 nan 0.000 0.540 170 G N -1.297 107.505 108.800 0.002 0.000 3.016 170 G HA2 0.730 4.690 3.960 -0.000 0.000 0.270 170 G HA3 0.730 4.690 3.960 -0.000 0.000 0.270 170 G C -0.502 174.400 174.900 0.002 0.000 1.352 170 G CA 0.148 45.250 45.100 0.002 0.000 1.060 170 G HN 0.024 nan 8.290 nan 0.000 0.538 175 S N 5.165 120.865 115.700 0.000 0.000 2.632 175 S HA 0.796 5.266 4.470 -0.000 0.000 0.271 175 S C -0.245 174.354 174.600 -0.002 0.000 1.260 175 S CA -0.812 57.388 58.200 -0.001 0.000 1.010 175 S CB 1.592 64.791 63.200 -0.001 0.000 0.965 175 S HN 0.698 nan 8.310 nan 0.000 0.534 176 R N 0.889 121.386 120.500 -0.004 0.000 2.732 176 R HA 0.428 4.768 4.340 -0.000 0.000 0.278 176 R C -0.577 175.719 176.300 -0.006 0.000 0.976 176 R CA -0.969 55.127 56.100 -0.006 0.000 0.963 176 R CB 0.680 30.975 30.300 -0.010 0.000 1.150 176 R HN 0.628 nan 8.270 nan 0.000 0.478 177 N N 3.311 122.006 118.700 -0.007 0.000 2.407 177 N HA 0.045 4.785 4.740 -0.000 0.000 0.250 177 N C -2.140 173.367 175.510 -0.005 0.000 1.236 177 N CA -0.648 52.399 53.050 -0.005 0.000 0.879 177 N CB 0.104 38.588 38.487 -0.006 0.000 1.088 177 N HN 0.344 nan 8.380 nan 0.000 0.450 178 P HA 0.091 nan 4.420 nan 0.000 0.269 178 P C -0.643 176.657 177.300 0.001 0.000 1.209 178 P CA -0.080 63.021 63.100 0.001 0.000 0.776 178 P CB 0.795 32.497 31.700 0.004 0.000 0.876 179 V N 1.458 121.373 119.914 0.001 0.000 2.686 179 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 179 V C 0.054 176.154 176.094 0.011 0.000 1.065 179 V CA -0.840 61.461 62.300 0.001 0.000 0.894 179 V CB 1.829 33.646 31.823 -0.009 0.000 1.004 179 V HN 0.801 nan 8.190 nan 0.000 0.424 180 A N 5.240 128.071 122.820 0.018 0.000 2.325 180 A HA 0.938 5.257 4.320 -0.000 0.000 0.333 180 A C -0.952 176.656 177.584 0.040 0.000 1.155 180 A CA -0.575 51.482 52.037 0.032 0.000 0.814 180 A CB 0.992 20.012 19.000 0.034 0.000 1.206 180 A HN 0.802 nan 8.150 nan 0.000 0.482 181 L N 2.736 124.003 121.223 0.072 0.000 2.316 181 L HA 0.401 4.741 4.340 -0.000 0.000 0.280 181 L C -1.282 175.701 176.870 0.189 0.000 1.006 181 L CA -0.460 54.443 54.840 0.105 0.000 0.836 181 L CB 1.346 43.455 42.059 0.085 0.000 1.221 181 L HN 0.553 nan 8.230 nan 0.000 0.418 182 I N 4.652 125.289 120.570 0.111 0.000 2.304 182 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 182 I C -0.326 175.831 176.117 0.067 0.000 1.018 182 I CA -0.183 61.138 61.300 0.035 0.000 1.260 182 I CB 0.482 38.465 38.000 -0.029 0.000 1.390 182 I HN 0.328 nan 8.210 nan 0.000 0.475 183 Y N 2.751 123.015 120.300 -0.059 0.000 2.576 183 Y HA 0.867 5.417 4.550 -0.001 0.000 0.346 183 Y C -0.044 175.807 175.900 -0.082 0.000 1.018 183 Y CA -1.293 56.760 58.100 -0.079 0.000 1.050 183 Y CB 0.915 39.342 38.460 -0.055 0.000 1.280 183 Y HN 0.520 nan 8.280 nan 0.000 0.474 184 T N -0.731 113.790 114.554 -0.055 0.000 2.927 184 T HA 0.669 5.019 4.350 -0.000 0.000 0.281 184 T C 0.542 175.282 174.700 0.067 0.000 0.998 184 T CA -0.337 61.710 62.100 -0.089 0.000 1.019 184 T CB 1.153 69.854 68.868 -0.278 0.000 1.061 184 T HN 1.198 nan 8.240 nan 0.000 0.518 185 G N 0.739 109.589 108.800 0.084 0.000 2.432 185 G HA2 0.445 4.405 3.960 -0.000 0.000 0.239 185 G HA3 0.445 4.405 3.960 -0.000 0.000 0.239 185 G C 0.116 175.089 174.900 0.121 0.000 1.291 185 G CA -0.659 44.508 45.100 0.112 0.000 0.863 185 G HN 0.799 nan 8.290 nan 0.000 0.560 186 V N 0.000 119.977 119.914 0.105 0.000 2.409 186 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 186 V CA 0.000 62.350 62.300 0.083 0.000 1.235 186 V CB 0.000 31.861 31.823 0.064 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556