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 2ox7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLIPKFRAWD TYEKEXLENV TPLFDDSNSX IAIITDFQIK GSPGTSEIEI DATA SEQUENCE GSYDTTFNWD EFPYVIXQST GLKDKNGVEI FEGDILVYDA PKKYAHRRSX DATA SEQUENCE HEIAYADGRF FWEFLDLVFC QSNILYRDGY LVIGNIHENP ELLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 L N 1.160 122.372 121.223 -0.018 0.000 2.528 3 L HA 0.650 4.989 4.340 -0.001 0.000 0.267 3 L C -1.531 175.307 176.870 -0.054 0.000 0.961 3 L CA -0.568 54.248 54.840 -0.041 0.000 0.866 3 L CB 1.314 43.364 42.059 -0.015 0.000 1.248 3 L HN 0.868 nan 8.230 nan 0.000 0.404 4 I N 7.136 127.660 120.570 -0.076 0.000 2.517 4 I HA 0.239 4.408 4.170 -0.001 0.000 0.285 4 I C -1.671 174.367 176.117 -0.131 0.000 1.106 4 I CA -1.385 59.872 61.300 -0.072 0.000 1.402 4 I CB 0.533 38.495 38.000 -0.062 0.000 1.399 4 I HN 0.511 nan 8.210 nan 0.000 0.535 5 P HA 0.152 nan 4.420 nan 0.000 0.271 5 P C -0.869 176.221 177.300 -0.350 0.000 1.233 5 P CA -0.262 62.680 63.100 -0.265 0.000 0.764 5 P CB 0.637 32.326 31.700 -0.017 0.000 0.825 6 K N 3.431 123.453 120.400 -0.630 0.000 2.482 6 K HA 0.577 4.897 4.320 -0.001 0.000 0.251 6 K C -1.619 174.687 176.600 -0.489 0.000 0.936 6 K CA -0.592 55.483 56.287 -0.353 0.000 0.791 6 K CB 1.114 33.517 32.500 -0.161 0.000 1.213 6 K HN 0.149 nan 8.250 nan 0.000 0.428 7 F N 2.535 122.653 119.950 0.281 0.000 2.563 7 F HA 0.555 5.081 4.527 -0.001 0.000 0.316 7 F C 0.050 176.019 175.800 0.281 0.000 1.076 7 F CA -0.821 57.372 58.000 0.322 0.000 0.921 7 F CB 1.897 41.027 39.000 0.217 0.000 1.209 7 F HN 0.476 nan 8.300 nan 0.000 0.462 8 R N 1.367 122.107 120.500 0.399 0.000 2.888 8 R HA 1.001 5.341 4.340 -0.001 0.000 0.266 8 R C -1.829 174.579 176.300 0.180 0.000 1.020 8 R CA -1.252 54.925 56.100 0.129 0.000 0.963 8 R CB 2.124 32.290 30.300 -0.224 0.000 1.197 8 R HN 0.736 nan 8.270 nan 0.000 0.481 9 A N 1.749 124.650 122.820 0.136 0.000 2.422 9 A HA 0.393 4.713 4.320 -0.001 0.000 0.302 9 A C -1.963 175.728 177.584 0.178 0.000 1.041 9 A CA -0.766 51.364 52.037 0.155 0.000 0.708 9 A CB 1.340 20.416 19.000 0.126 0.000 1.257 9 A HN 0.776 nan 8.150 nan 0.000 0.414 10 W N 3.850 125.095 121.300 -0.092 0.000 2.335 10 W HA 0.367 5.027 4.660 -0.001 0.000 0.307 10 W C -1.327 175.061 176.519 -0.219 0.000 1.117 10 W CA -0.198 57.039 57.345 -0.180 0.000 1.228 10 W CB 1.173 30.394 29.460 -0.399 0.000 1.240 10 W HN 0.747 nan 8.180 nan 0.000 0.468 11 D N 4.439 124.404 120.400 -0.726 0.000 2.339 11 D HA -0.001 4.638 4.640 -0.001 0.000 0.241 11 D C 1.193 176.807 176.300 -1.144 0.000 1.183 11 D CA 0.101 53.560 54.000 -0.902 0.000 0.859 11 D CB 1.279 41.700 40.800 -0.633 0.000 1.067 11 D HN 0.421 nan 8.370 nan 0.000 0.484 12 T N 1.103 115.132 114.554 -0.876 0.000 3.188 12 T HA -0.016 4.334 4.350 -0.001 0.000 0.250 12 T C 1.132 175.624 174.700 -0.346 0.000 1.077 12 T CA 0.004 61.769 62.100 -0.558 0.000 0.967 12 T CB -0.361 68.370 68.868 -0.229 0.000 1.006 12 T HN 0.453 nan 8.240 nan 0.000 0.552 13 Y N 1.132 121.102 120.300 -0.549 0.000 2.472 13 Y HA 0.382 4.932 4.550 -0.001 0.000 0.288 13 Y C 2.013 177.756 175.900 -0.262 0.000 1.154 13 Y CA 0.328 58.236 58.100 -0.320 0.000 1.238 13 Y CB 0.476 38.766 38.460 -0.283 0.000 1.287 13 Y HN 0.050 nan 8.280 nan 0.000 0.524 14 E N 0.987 120.986 120.200 -0.336 0.000 2.435 14 E HA -0.018 4.332 4.350 -0.001 0.000 0.195 14 E C -0.116 176.241 176.600 -0.404 0.000 1.029 14 E CA 0.564 56.758 56.400 -0.343 0.000 0.865 14 E CB 0.044 29.633 29.700 -0.184 0.000 0.833 14 E HN 0.304 nan 8.360 nan 0.000 0.510 15 K N 1.565 121.603 120.400 -0.602 0.000 3.393 15 K HA -0.160 4.160 4.320 -0.001 0.000 0.272 15 K C -0.153 176.004 176.600 -0.738 0.000 1.004 15 K CA 0.727 56.570 56.287 -0.741 0.000 0.764 15 K CB -1.454 30.919 32.500 -0.212 0.000 1.373 15 K HN 0.222 nan 8.250 nan 0.000 0.458 19 E N 1.582 121.800 120.200 0.030 0.000 2.283 19 E HA 0.228 4.577 4.350 -0.001 0.000 0.271 19 E C 0.018 176.663 176.600 0.076 0.000 1.031 19 E CA -0.563 55.850 56.400 0.022 0.000 0.868 19 E CB 1.385 31.089 29.700 0.006 0.000 1.094 19 E HN 0.622 nan 8.360 nan 0.000 0.401 20 N N -0.244 118.528 118.700 0.119 0.000 2.714 20 N HA -0.202 4.538 4.740 -0.001 0.000 0.253 20 N C -0.250 175.372 175.510 0.188 0.000 1.024 20 N CA 0.297 53.447 53.050 0.166 0.000 0.726 20 N CB -0.711 37.850 38.487 0.123 0.000 0.908 20 N HN 0.306 nan 8.380 nan 0.000 0.542 21 V N -2.041 118.003 119.914 0.217 0.000 2.863 21 V HA 0.679 4.799 4.120 -0.001 0.000 0.307 21 V C 0.664 176.907 176.094 0.248 0.000 1.061 21 V CA -0.197 62.219 62.300 0.193 0.000 1.024 21 V CB 2.000 33.895 31.823 0.120 0.000 1.049 21 V HN 0.082 nan 8.190 nan 0.000 0.471 22 T N 5.005 119.662 114.554 0.170 0.000 2.821 22 T HA 0.494 4.844 4.350 -0.001 0.000 0.307 22 T C -2.715 171.985 174.700 -0.001 0.000 1.034 22 T CA -0.836 61.337 62.100 0.122 0.000 0.953 22 T CB 1.244 70.171 68.868 0.097 0.000 0.968 22 T HN 0.815 nan 8.240 nan 0.000 0.462 23 P HA 0.439 nan 4.420 nan 0.000 0.285 23 P C -1.169 176.071 177.300 -0.100 0.000 1.259 23 P CA -0.732 62.279 63.100 -0.148 0.000 0.794 23 P CB 0.943 32.538 31.700 -0.176 0.000 0.940 24 L N 4.249 125.340 121.223 -0.220 0.000 2.325 24 L HA 0.486 4.826 4.340 -0.001 0.000 0.281 24 L C -0.095 176.587 176.870 -0.314 0.000 1.004 24 L CA -0.174 54.582 54.840 -0.140 0.000 0.823 24 L CB 0.562 42.552 42.059 -0.116 0.000 1.236 24 L HN 0.277 nan 8.230 nan 0.000 0.415 25 F N 0.630 120.532 119.950 -0.080 0.000 2.507 25 F HA 0.424 4.950 4.527 -0.000 0.000 0.327 25 F C 0.644 176.410 175.800 -0.057 0.000 1.068 25 F CA -0.854 57.106 58.000 -0.067 0.000 0.965 25 F CB 1.605 40.569 39.000 -0.060 0.000 1.192 25 F HN 0.632 nan 8.300 nan 0.000 0.476 26 D N -0.470 119.996 120.400 0.110 0.000 2.425 26 D HA 0.098 4.738 4.640 -0.001 0.000 0.274 26 D C 0.038 176.391 176.300 0.088 0.000 1.242 26 D CA -0.290 53.747 54.000 0.062 0.000 1.060 26 D CB 0.568 41.378 40.800 0.017 0.000 1.112 26 D HN 0.394 nan 8.370 nan 0.000 0.561 27 D N -1.533 118.895 120.400 0.047 0.000 2.349 27 D HA -0.018 4.622 4.640 -0.001 0.000 0.224 27 D C 1.150 177.469 176.300 0.032 0.000 1.029 27 D CA 0.432 54.452 54.000 0.033 0.000 0.879 27 D CB -0.036 40.774 40.800 0.016 0.000 0.906 27 D HN 0.284 nan 8.370 nan 0.000 0.528 28 S N 0.294 116.020 115.700 0.044 0.000 2.605 28 S HA -0.011 4.459 4.470 -0.001 0.000 0.217 28 S C 0.307 174.946 174.600 0.065 0.000 0.958 28 S CA -0.251 57.974 58.200 0.041 0.000 0.919 28 S CB -0.313 62.906 63.200 0.033 0.000 0.780 28 S HN 0.017 nan 8.310 nan 0.000 0.507 29 N N 0.732 119.491 118.700 0.099 0.000 2.829 29 N HA -0.113 4.626 4.740 -0.001 0.000 0.250 29 N C -0.566 175.128 175.510 0.307 0.000 1.090 29 N CA 1.074 54.209 53.050 0.142 0.000 0.781 29 N CB -1.974 36.532 38.487 0.031 0.000 1.124 29 N HN 0.392 nan 8.380 nan 0.000 0.559 33 A N 1.377 123.893 122.820 -0.506 0.000 2.609 33 A HA 0.908 5.227 4.320 -0.001 0.000 0.291 33 A C -1.816 175.716 177.584 -0.087 0.000 1.096 33 A CA -0.533 51.339 52.037 -0.275 0.000 0.684 33 A CB 2.244 21.173 19.000 -0.119 0.000 1.282 33 A HN 0.357 nan 8.150 nan 0.000 0.412 34 I N 0.807 121.405 120.570 0.046 0.000 2.571 34 I HA 0.541 4.711 4.170 -0.001 0.000 0.289 34 I C -1.604 174.533 176.117 0.034 0.000 1.115 34 I CA -0.863 60.419 61.300 -0.030 0.000 1.045 34 I CB 1.357 39.223 38.000 -0.223 0.000 1.238 34 I HN 0.587 nan 8.210 nan 0.000 0.424 35 I N 6.888 127.484 120.570 0.045 0.000 2.304 35 I HA 0.215 4.385 4.170 -0.001 0.000 0.291 35 I C 1.164 177.355 176.117 0.124 0.000 1.018 35 I CA -0.154 61.215 61.300 0.114 0.000 1.260 35 I CB 1.758 39.818 38.000 0.100 0.000 1.390 35 I HN 0.677 nan 8.210 nan 0.000 0.475 36 T N 0.138 114.767 114.554 0.124 0.000 3.044 36 T HA 0.186 4.535 4.350 -0.001 0.000 0.255 36 T C 0.172 174.948 174.700 0.126 0.000 1.073 36 T CA 0.218 62.379 62.100 0.102 0.000 1.125 36 T CB -0.044 68.858 68.868 0.055 0.000 0.908 36 T HN 0.498 nan 8.240 nan 0.000 0.480 37 D N 0.341 120.834 120.400 0.155 0.000 2.857 37 D HA 0.621 5.261 4.640 -0.001 0.000 0.227 37 D C -1.286 175.140 176.300 0.210 0.000 1.192 37 D CA -0.750 53.318 54.000 0.113 0.000 0.857 37 D CB 2.089 42.920 40.800 0.053 0.000 1.645 37 D HN 0.406 nan 8.370 nan 0.000 0.482 38 F N -0.724 119.251 119.950 0.041 0.000 2.668 38 F HA 0.655 5.181 4.527 -0.000 0.000 0.309 38 F C -1.781 174.034 175.800 0.026 0.000 1.117 38 F CA -0.979 57.038 58.000 0.030 0.000 0.951 38 F CB 1.327 40.341 39.000 0.023 0.000 1.323 38 F HN 0.287 nan 8.300 nan 0.000 0.451 39 Q N 2.231 122.098 119.800 0.113 0.000 2.456 39 Q HA 0.661 5.000 4.340 -0.001 0.000 0.283 39 Q C -1.726 174.402 176.000 0.214 0.000 1.084 39 Q CA -1.268 54.552 55.803 0.029 0.000 0.801 39 Q CB 2.940 31.655 28.738 -0.037 0.000 1.434 39 Q HN 0.616 nan 8.270 nan 0.000 0.419 40 I N 1.455 122.127 120.570 0.170 0.000 2.353 40 I HA 0.449 4.619 4.170 -0.001 0.000 0.293 40 I C -0.157 176.005 176.117 0.074 0.000 0.992 40 I CA -0.345 61.041 61.300 0.142 0.000 1.268 40 I CB 0.751 38.838 38.000 0.146 0.000 1.387 40 I HN 0.647 nan 8.210 nan 0.000 0.478 41 K N 2.786 123.221 120.400 0.058 0.000 2.444 41 K HA 0.810 5.130 4.320 -0.001 0.000 0.252 41 K C -0.199 176.417 176.600 0.028 0.000 0.993 41 K CA -0.737 55.572 56.287 0.037 0.000 0.847 41 K CB 2.698 35.217 32.500 0.032 0.000 1.340 41 K HN 0.884 nan 8.250 nan 0.000 0.446 42 G N 0.222 109.034 108.800 0.020 0.000 2.592 42 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.684 42 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.684 42 G C -0.939 173.969 174.900 0.014 0.000 1.291 42 G CA -0.992 44.117 45.100 0.015 0.000 0.891 42 G HN 0.406 nan 8.290 nan 0.000 0.544 43 S N 2.436 118.142 115.700 0.010 0.000 2.516 43 S HA 0.452 4.921 4.470 -0.001 0.000 0.282 43 S C -1.801 172.805 174.600 0.010 0.000 1.286 43 S CA -0.255 57.951 58.200 0.009 0.000 1.066 43 S CB 0.815 64.019 63.200 0.007 0.000 0.884 43 S HN 0.571 nan 8.310 nan 0.000 0.491 44 P HA -0.011 nan 4.420 nan 0.000 0.261 44 P C 1.019 178.324 177.300 0.008 0.000 1.158 44 P CA 1.349 64.455 63.100 0.011 0.000 0.758 44 P CB 0.062 31.768 31.700 0.010 0.000 0.763 45 G N 2.441 111.245 108.800 0.008 0.000 2.267 45 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.257 45 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.257 45 G C 0.279 175.182 174.900 0.005 0.000 0.998 45 G CA 0.524 45.627 45.100 0.006 0.000 0.620 45 G HN 0.624 nan 8.290 nan 0.000 0.529 46 T N 0.471 115.028 114.554 0.006 0.000 3.839 46 T HA 0.593 4.943 4.350 -0.001 0.000 0.230 46 T C 0.025 174.729 174.700 0.007 0.000 1.095 46 T CA 0.430 62.532 62.100 0.005 0.000 1.470 46 T CB 0.532 69.402 68.868 0.004 0.000 0.881 46 T HN 1.246 nan 8.240 nan 0.000 0.637 47 S N 0.270 115.975 115.700 0.009 0.000 2.681 47 S HA 0.826 5.296 4.470 -0.001 0.000 0.299 47 S C -0.652 173.955 174.600 0.012 0.000 1.113 47 S CA -0.789 57.419 58.200 0.014 0.000 1.013 47 S CB 2.735 65.947 63.200 0.020 0.000 1.076 47 S HN 0.481 nan 8.310 nan 0.000 0.534 48 E N -0.162 120.049 120.200 0.019 0.000 2.383 48 E HA 0.504 4.853 4.350 -0.001 0.000 0.275 48 E C -1.474 175.145 176.600 0.032 0.000 0.918 48 E CA -0.783 55.626 56.400 0.015 0.000 0.764 48 E CB 1.689 31.394 29.700 0.008 0.000 1.252 48 E HN 0.705 nan 8.360 nan 0.000 0.449 49 I N 2.748 123.328 120.570 0.015 0.000 2.322 49 I HA 0.148 4.318 4.170 -0.001 0.000 0.292 49 I C 0.103 176.245 176.117 0.042 0.000 1.060 49 I CA 0.024 61.344 61.300 0.034 0.000 1.309 49 I CB 0.823 38.792 38.000 -0.053 0.000 1.415 49 I HN 0.322 nan 8.210 nan 0.000 0.492 50 E N 7.530 127.787 120.200 0.095 0.000 2.081 50 E HA 0.345 4.695 4.350 -0.001 0.000 0.281 50 E C -0.555 176.111 176.600 0.109 0.000 0.986 50 E CA -0.676 55.767 56.400 0.071 0.000 0.796 50 E CB 1.086 30.822 29.700 0.060 0.000 1.085 50 E HN 0.514 nan 8.360 nan 0.000 0.398 51 I N 4.158 124.758 120.570 0.050 0.000 2.363 51 I HA 0.077 4.247 4.170 -0.001 0.000 0.292 51 I C 1.320 177.493 176.117 0.094 0.000 1.075 51 I CA -0.153 61.185 61.300 0.064 0.000 1.333 51 I CB 1.001 38.951 38.000 -0.083 0.000 1.415 51 I HN 0.586 nan 8.210 nan 0.000 0.502 52 G N 4.211 113.100 108.800 0.148 0.000 2.948 52 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.174 52 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.174 52 G C 0.351 175.385 174.900 0.223 0.000 1.839 52 G CA -0.171 45.015 45.100 0.145 0.000 0.908 52 G HN 0.502 nan 8.290 nan 0.000 0.419 53 S N 0.078 115.886 115.700 0.180 0.000 2.562 53 S HA 0.523 4.992 4.470 -0.001 0.000 0.281 53 S C -0.703 174.056 174.600 0.264 0.000 1.333 53 S CA -0.148 58.156 58.200 0.175 0.000 1.052 53 S CB -0.011 63.243 63.200 0.089 0.000 0.884 53 S HN 0.552 nan 8.310 nan 0.000 0.506 54 Y N 0.618 120.942 120.300 0.040 0.000 2.750 54 Y HA 0.759 5.309 4.550 -0.001 0.000 0.335 54 Y C -1.454 174.478 175.900 0.053 0.000 1.252 54 Y CA -1.192 56.924 58.100 0.027 0.000 1.064 54 Y CB 1.085 39.561 38.460 0.028 0.000 1.321 54 Y HN 0.458 nan 8.280 nan 0.000 0.451 55 D N -0.039 120.398 120.400 0.062 0.000 2.654 55 D HA 0.526 5.165 4.640 -0.001 0.000 0.231 55 D C -1.428 175.084 176.300 0.353 0.000 1.239 55 D CA 0.124 54.191 54.000 0.111 0.000 0.790 55 D CB 2.688 43.600 40.800 0.186 0.000 1.480 55 D HN 0.981 nan 8.370 nan 0.000 0.442 56 T N -1.985 112.797 114.554 0.380 0.000 2.887 56 T HA 0.396 4.746 4.350 -0.001 0.000 0.292 56 T C 0.683 175.436 174.700 0.088 0.000 1.087 56 T CA -0.307 61.861 62.100 0.112 0.000 1.009 56 T CB 1.488 70.446 68.868 0.151 0.000 1.203 56 T HN 0.153 nan 8.240 nan 0.000 0.518 57 T N 0.138 114.485 114.554 -0.345 0.000 3.085 57 T HA 0.103 4.453 4.350 -0.001 0.000 0.263 57 T C 1.295 176.081 174.700 0.143 0.000 1.127 57 T CA 0.592 62.584 62.100 -0.180 0.000 1.103 57 T CB -0.979 67.649 68.868 -0.399 0.000 0.921 57 T HN 0.534 nan 8.240 nan 0.000 0.510 58 F N 2.505 122.471 119.950 0.028 0.000 2.091 58 F HA -0.133 4.394 4.527 -0.001 0.000 0.299 58 F C 2.047 177.864 175.800 0.028 0.000 1.103 58 F CA 1.476 59.491 58.000 0.026 0.000 1.228 58 F CB -0.034 38.975 39.000 0.015 0.000 0.984 58 F HN 0.249 nan 8.300 nan 0.000 0.477 59 N N -1.490 117.388 118.700 0.296 0.000 2.515 59 N HA -0.067 4.673 4.740 -0.001 0.000 0.191 59 N C -1.081 174.179 175.510 -0.416 0.000 1.182 59 N CA 0.644 53.652 53.050 -0.071 0.000 0.879 59 N CB -0.110 38.258 38.487 -0.197 0.000 0.984 59 N HN 0.260 nan 8.380 nan 0.000 0.453 60 W N -0.312 121.043 121.300 0.091 0.000 3.138 60 W HA 0.240 4.899 4.660 -0.001 0.000 0.331 60 W C 0.271 176.810 176.519 0.033 0.000 1.166 60 W CA -0.848 56.534 57.345 0.062 0.000 1.212 60 W CB 0.995 30.553 29.460 0.164 0.000 1.399 60 W HN -0.200 nan 8.180 nan 0.000 0.514 61 D N 0.552 121.106 120.400 0.256 0.000 2.097 61 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 61 D C 0.564 176.970 176.300 0.178 0.000 0.984 61 D CA 1.492 55.585 54.000 0.155 0.000 0.826 61 D CB 0.316 41.183 40.800 0.111 0.000 0.973 61 D HN 0.297 nan 8.370 nan 0.000 0.460 62 E N 0.627 120.963 120.200 0.228 0.000 2.218 62 E HA 0.086 4.435 4.350 -0.001 0.000 0.263 62 E C -1.218 175.476 176.600 0.156 0.000 0.879 62 E CA -0.825 55.677 56.400 0.169 0.000 0.762 62 E CB 0.791 30.548 29.700 0.096 0.000 1.166 62 E HN -0.066 nan 8.360 nan 0.000 0.415 63 F N 6.789 126.717 119.950 -0.037 0.000 2.571 63 F HA 0.123 4.650 4.527 -0.001 0.000 0.390 63 F C -1.559 174.033 175.800 -0.346 0.000 1.043 63 F CA -1.817 56.064 58.000 -0.198 0.000 1.164 63 F CB 0.786 39.754 39.000 -0.053 0.000 1.049 63 F HN 0.332 nan 8.300 nan 0.000 0.552 64 P HA 0.062 nan 4.420 nan 0.000 0.236 64 P C -1.541 175.082 177.300 -1.127 0.000 1.709 64 P CA 0.278 62.773 63.100 -1.009 0.000 0.942 64 P CB -0.520 30.390 31.700 -1.318 0.000 1.615 65 Y N -1.049 118.823 120.300 -0.713 0.000 2.376 65 Y HA 0.404 4.954 4.550 -0.001 0.000 0.340 65 Y C 0.279 176.033 175.900 -0.242 0.000 0.965 65 Y CA -1.225 56.562 58.100 -0.521 0.000 1.078 65 Y CB 2.287 40.344 38.460 -0.672 0.000 1.193 65 Y HN -0.318 nan 8.280 nan 0.000 0.452 66 V N 5.454 125.370 119.914 0.003 0.000 2.378 66 V HA 0.350 4.470 4.120 -0.001 0.000 0.288 66 V C 0.008 176.175 176.094 0.121 0.000 1.016 66 V CA -0.706 61.625 62.300 0.051 0.000 0.840 66 V CB 0.805 32.608 31.823 -0.033 0.000 0.994 66 V HN 0.626 nan 8.190 nan 0.000 0.431 70 S N 0.338 115.621 115.700 -0.695 0.000 2.549 70 S HA 0.081 4.551 4.470 -0.001 0.000 0.283 70 S C 1.205 175.324 174.600 -0.802 0.000 1.320 70 S CA 0.681 58.166 58.200 -1.191 0.000 1.058 70 S CB 0.717 63.197 63.200 -1.200 0.000 0.882 70 S HN 0.683 nan 8.310 nan 0.000 0.498 71 T N 2.072 116.104 114.554 -0.870 0.000 3.085 71 T HA 0.231 4.581 4.350 -0.001 0.000 0.263 71 T C 1.590 175.987 174.700 -0.506 0.000 1.127 71 T CA 0.844 62.360 62.100 -0.974 0.000 1.103 71 T CB -0.664 67.761 68.868 -0.738 0.000 0.921 71 T HN 1.660 nan 8.240 nan 0.000 0.510 72 G N 0.982 109.524 108.800 -0.431 0.000 2.179 72 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 72 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 72 G C -0.061 174.696 174.900 -0.240 0.000 0.977 72 G CA 0.322 45.253 45.100 -0.281 0.000 0.641 72 G HN 0.641 nan 8.290 nan 0.000 0.533 73 L N -0.163 120.896 121.223 -0.275 0.000 2.344 73 L HA 0.669 5.009 4.340 -0.001 0.000 0.272 73 L C 0.505 177.276 176.870 -0.164 0.000 1.035 73 L CA -0.941 53.753 54.840 -0.243 0.000 0.807 73 L CB 1.525 43.358 42.059 -0.378 0.000 1.237 73 L HN -0.010 nan 8.230 nan 0.000 0.442 74 K N 0.622 120.955 120.400 -0.113 0.000 2.203 74 K HA 0.301 4.621 4.320 -0.001 0.000 0.251 74 K C -0.921 175.682 176.600 0.007 0.000 0.944 74 K CA -0.892 55.371 56.287 -0.041 0.000 0.829 74 K CB 1.622 34.105 32.500 -0.028 0.000 1.125 74 K HN 0.580 nan 8.250 nan 0.000 0.430 75 D N 0.862 121.297 120.400 0.058 0.000 2.447 75 D HA -0.005 4.635 4.640 -0.001 0.000 0.265 75 D C 0.745 177.099 176.300 0.091 0.000 1.250 75 D CA -0.256 53.811 54.000 0.112 0.000 1.046 75 D CB 0.598 41.488 40.800 0.149 0.000 1.095 75 D HN 0.393 nan 8.370 nan 0.000 0.555 76 K N -1.042 119.424 120.400 0.110 0.000 2.211 76 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 76 K C 0.700 177.327 176.600 0.045 0.000 1.047 76 K CA 0.882 57.212 56.287 0.072 0.000 0.935 76 K CB -0.052 32.481 32.500 0.056 0.000 0.728 76 K HN 0.269 nan 8.250 nan 0.000 0.452 77 N N -0.286 118.443 118.700 0.048 0.000 2.314 77 N HA 0.042 4.782 4.740 -0.001 0.000 0.200 77 N C 0.397 175.927 175.510 0.034 0.000 1.135 77 N CA 0.865 53.937 53.050 0.036 0.000 0.835 77 N CB 0.959 39.468 38.487 0.037 0.000 0.989 77 N HN 0.403 nan 8.380 nan 0.000 0.478 78 G N -0.165 108.656 108.800 0.035 0.000 2.155 78 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.257 78 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.257 78 G C 0.020 174.939 174.900 0.032 0.000 0.983 78 G CA 0.289 45.405 45.100 0.026 0.000 0.676 78 G HN 0.197 nan 8.290 nan 0.000 0.528 79 V N 0.582 120.525 119.914 0.049 0.000 2.530 79 V HA 0.357 4.477 4.120 -0.001 0.000 0.282 79 V C 0.906 177.042 176.094 0.070 0.000 1.048 79 V CA -0.320 62.021 62.300 0.069 0.000 0.997 79 V CB 1.670 33.542 31.823 0.082 0.000 0.987 79 V HN 0.456 nan 8.190 nan 0.000 0.477 80 E N 3.828 124.080 120.200 0.087 0.000 2.344 80 E HA 0.265 4.615 4.350 -0.001 0.000 0.270 80 E C -0.696 175.959 176.600 0.092 0.000 1.021 80 E CA -0.260 56.155 56.400 0.026 0.000 0.887 80 E CB 0.629 30.332 29.700 0.005 0.000 0.997 80 E HN 0.551 nan 8.360 nan 0.000 0.429 81 I N 5.342 125.895 120.570 -0.029 0.000 2.325 81 I HA 0.197 4.367 4.170 -0.001 0.000 0.291 81 I C -0.394 175.661 176.117 -0.103 0.000 1.019 81 I CA -0.236 61.092 61.300 0.046 0.000 1.302 81 I CB 0.476 38.513 38.000 0.062 0.000 1.401 81 I HN 0.442 nan 8.210 nan 0.000 0.485 82 F N 3.749 123.660 119.950 -0.066 0.000 2.497 82 F HA 0.352 4.878 4.527 -0.001 0.000 0.331 82 F C 0.797 176.552 175.800 -0.075 0.000 1.060 82 F CA -0.811 57.136 58.000 -0.088 0.000 0.989 82 F CB 0.994 39.983 39.000 -0.018 0.000 1.245 82 F HN 0.403 nan 8.300 nan 0.000 0.486 83 E N 0.381 120.671 120.200 0.150 0.000 2.467 83 E HA 0.228 4.577 4.350 -0.001 0.000 0.264 83 E C 0.887 177.568 176.600 0.135 0.000 1.020 83 E CA 1.093 57.585 56.400 0.154 0.000 0.945 83 E CB 0.190 30.045 29.700 0.259 0.000 0.942 83 E HN 0.886 nan 8.360 nan 0.000 0.449 84 G N 2.609 111.424 108.800 0.025 0.000 2.253 84 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.251 84 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.251 84 G C 0.035 174.895 174.900 -0.067 0.000 0.998 84 G CA 0.199 45.270 45.100 -0.050 0.000 0.621 84 G HN 0.586 nan 8.290 nan 0.000 0.524 85 D N 0.320 120.721 120.400 0.002 0.000 2.378 85 D HA 0.469 5.109 4.640 -0.001 0.000 0.238 85 D C 0.809 177.102 176.300 -0.011 0.000 1.180 85 D CA 0.384 54.391 54.000 0.013 0.000 0.895 85 D CB 0.723 41.574 40.800 0.085 0.000 1.192 85 D HN 0.357 nan 8.370 nan 0.000 0.438 86 I N 1.933 122.509 120.570 0.010 0.000 2.389 86 I HA 0.191 4.360 4.170 -0.001 0.000 0.288 86 I C -0.694 175.485 176.117 0.104 0.000 0.999 86 I CA -0.748 60.569 61.300 0.028 0.000 1.129 86 I CB 1.244 39.235 38.000 -0.015 0.000 1.288 86 I HN -0.029 nan 8.210 nan 0.000 0.444 87 L N 7.301 128.637 121.223 0.187 0.000 2.334 87 L HA 0.680 5.019 4.340 -0.001 0.000 0.273 87 L C -0.246 176.841 176.870 0.361 0.000 1.013 87 L CA -0.695 54.333 54.840 0.312 0.000 0.816 87 L CB 2.011 44.342 42.059 0.454 0.000 1.278 87 L HN 0.373 nan 8.230 nan 0.000 0.431 88 V N -0.755 119.369 119.914 0.349 0.000 2.823 88 V HA 0.517 4.637 4.120 -0.001 0.000 0.312 88 V C -0.928 175.275 176.094 0.182 0.000 1.072 88 V CA -1.061 61.407 62.300 0.281 0.000 0.937 88 V CB 1.503 33.395 31.823 0.116 0.000 1.013 88 V HN 0.566 nan 8.190 nan 0.000 0.430 89 Y N 2.196 122.396 120.300 -0.167 0.000 2.465 89 Y HA 0.381 4.930 4.550 -0.001 0.000 0.331 89 Y C 0.750 176.483 175.900 -0.278 0.000 1.102 89 Y CA -0.154 57.577 58.100 -0.616 0.000 1.358 89 Y CB 1.086 39.214 38.460 -0.553 0.000 1.213 89 Y HN 0.968 nan 8.280 nan 0.000 0.525 90 D N 5.052 124.981 120.400 -0.785 0.000 3.085 90 D HA 0.249 4.889 4.640 -0.001 0.000 0.243 90 D C -0.340 175.666 176.300 -0.490 0.000 1.232 90 D CA 0.016 53.741 54.000 -0.458 0.000 0.913 90 D CB -0.730 39.884 40.800 -0.309 0.000 1.108 90 D HN 0.625 nan 8.370 nan 0.000 0.468 91 A N 1.441 124.006 122.820 -0.425 0.000 2.351 91 A HA 0.495 4.814 4.320 -0.001 0.000 0.257 91 A C -2.109 175.410 177.584 -0.108 0.000 1.087 91 A CA -1.176 50.734 52.037 -0.212 0.000 0.798 91 A CB 0.071 19.078 19.000 0.012 0.000 1.033 91 A HN 0.278 nan 8.150 nan 0.000 0.488 92 P HA 0.101 nan 4.420 nan 0.000 0.262 92 P C -0.486 176.810 177.300 -0.007 0.000 1.182 92 P CA 0.134 63.213 63.100 -0.036 0.000 0.761 92 P CB 0.319 32.007 31.700 -0.020 0.000 0.795 93 K N 4.120 124.521 120.400 0.002 0.000 2.322 93 K HA 0.174 4.493 4.320 -0.001 0.000 0.283 93 K C -0.081 176.554 176.600 0.057 0.000 1.042 93 K CA 0.151 56.454 56.287 0.026 0.000 0.958 93 K CB 0.266 32.778 32.500 0.021 0.000 0.984 93 K HN 0.161 nan 8.250 nan 0.000 0.473 94 K N 3.365 123.819 120.400 0.091 0.000 2.208 94 K HA 0.144 4.464 4.320 -0.001 0.000 0.247 94 K C -0.896 175.798 176.600 0.156 0.000 0.953 94 K CA -0.955 55.419 56.287 0.146 0.000 0.837 94 K CB 0.860 33.473 32.500 0.188 0.000 1.131 94 K HN 0.584 nan 8.250 nan 0.000 0.431 95 Y N 1.616 121.943 120.300 0.045 0.000 2.805 95 Y HA 0.013 4.563 4.550 -0.001 0.000 0.331 95 Y C 0.969 176.798 175.900 -0.119 0.000 1.241 95 Y CA 1.302 59.391 58.100 -0.018 0.000 1.546 95 Y CB -0.086 38.360 38.460 -0.024 0.000 1.248 95 Y HN 0.874 nan 8.280 nan 0.000 0.559 96 A N 3.638 125.921 122.820 -0.894 0.000 2.861 96 A HA -0.268 4.051 4.320 -0.001 0.000 0.261 96 A C -0.301 176.924 177.584 -0.598 0.000 1.351 96 A CA 1.320 52.840 52.037 -0.862 0.000 0.904 96 A CB -2.645 15.669 19.000 -1.143 0.000 1.076 96 A HN 0.832 nan 8.150 nan 0.000 0.729 97 H N 0.331 119.298 119.070 -0.173 0.000 2.587 97 H HA 0.376 4.932 4.556 -0.001 0.000 0.325 97 H C 0.283 175.571 175.328 -0.067 0.000 1.012 97 H CA -0.586 55.408 56.048 -0.090 0.000 1.213 97 H CB 0.758 30.492 29.762 -0.046 0.000 1.431 97 H HN 0.377 nan 8.280 nan 0.000 0.492 98 R N 2.715 123.246 120.500 0.052 0.000 2.390 98 R HA 0.270 4.610 4.340 -0.001 0.000 0.291 98 R C 0.555 176.875 176.300 0.033 0.000 1.070 98 R CA -0.578 55.534 56.100 0.019 0.000 1.014 98 R CB 1.325 31.620 30.300 -0.008 0.000 1.007 98 R HN 0.561 nan 8.270 nan 0.000 0.466 99 R N 0.675 121.191 120.500 0.026 0.000 2.641 99 R HA 0.096 4.436 4.340 -0.001 0.000 0.269 99 R C 0.762 177.073 176.300 0.018 0.000 1.074 99 R CA -0.077 56.044 56.100 0.035 0.000 1.133 99 R CB 0.586 30.909 30.300 0.039 0.000 1.029 99 R HN 0.727 nan 8.270 nan 0.000 0.488 103 E N 3.495 123.657 120.200 -0.063 0.000 2.331 103 E HA 0.224 4.573 4.350 -0.001 0.000 0.272 103 E C -0.235 176.233 176.600 -0.221 0.000 1.036 103 E CA -0.695 55.622 56.400 -0.139 0.000 0.864 103 E CB 0.733 30.307 29.700 -0.211 0.000 1.035 103 E HN 0.276 nan 8.360 nan 0.000 0.408 104 I N 3.135 123.570 120.570 -0.224 0.000 2.395 104 I HA 0.358 4.527 4.170 -0.001 0.000 0.289 104 I C 0.374 176.266 176.117 -0.375 0.000 1.023 104 I CA -0.081 60.994 61.300 -0.375 0.000 1.350 104 I CB 0.269 38.099 38.000 -0.283 0.000 1.409 104 I HN 0.554 nan 8.210 nan 0.000 0.507 105 A N 6.557 128.983 122.820 -0.658 0.000 2.485 105 A HA 0.714 5.034 4.320 -0.001 0.000 0.292 105 A C -1.770 175.589 177.584 -0.376 0.000 1.147 105 A CA -0.546 51.185 52.037 -0.509 0.000 0.750 105 A CB 1.746 20.365 19.000 -0.634 0.000 1.331 105 A HN 0.581 nan 8.150 nan 0.000 0.419 106 Y N 0.108 120.306 120.300 -0.170 0.000 2.393 106 Y HA 0.652 5.201 4.550 -0.001 0.000 0.341 106 Y C -0.198 175.756 175.900 0.090 0.000 0.988 106 Y CA -0.056 57.964 58.100 -0.134 0.000 1.078 106 Y CB 1.746 40.006 38.460 -0.333 0.000 1.203 106 Y HN 1.167 nan 8.280 nan 0.000 0.453 107 A N 4.353 126.983 122.820 -0.317 0.000 2.540 107 A HA 0.473 4.793 4.320 -0.001 0.000 0.297 107 A C -0.786 176.527 177.584 -0.450 0.000 1.056 107 A CA -0.286 51.647 52.037 -0.174 0.000 0.700 107 A CB 0.793 19.846 19.000 0.089 0.000 1.280 107 A HN 0.839 nan 8.150 nan 0.000 0.398 108 D N 0.937 121.180 120.400 -0.263 0.000 2.697 108 D HA 0.002 4.642 4.640 -0.001 0.000 0.238 108 D C 1.267 177.410 176.300 -0.261 0.000 1.152 108 D CA 3.133 57.023 54.000 -0.184 0.000 0.666 108 D CB -0.987 39.723 40.800 -0.149 0.000 1.037 108 D HN 2.400 nan 8.370 nan 0.000 0.423 109 G N -0.006 108.597 108.800 -0.328 0.000 2.213 109 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.236 109 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.236 109 G C 0.270 174.983 174.900 -0.312 0.000 0.991 109 G CA 0.497 45.484 45.100 -0.189 0.000 0.629 109 G HN 0.940 nan 8.290 nan 0.000 0.517 110 R N -1.083 119.009 120.500 -0.680 0.000 2.707 110 R HA 0.733 5.072 4.340 -0.001 0.000 0.272 110 R C -0.963 175.058 176.300 -0.465 0.000 1.011 110 R CA -1.108 54.772 56.100 -0.366 0.000 0.893 110 R CB 0.775 31.005 30.300 -0.116 0.000 1.233 110 R HN 0.053 nan 8.270 nan 0.000 0.464 111 F N 1.771 121.788 119.950 0.111 0.000 2.382 111 F HA 0.545 5.072 4.527 -0.000 0.000 0.331 111 F C 0.176 176.023 175.800 0.078 0.000 1.121 111 F CA 0.072 58.135 58.000 0.105 0.000 1.183 111 F CB 0.926 40.037 39.000 0.185 0.000 1.207 111 F HN 0.539 nan 8.300 nan 0.000 0.555 112 F N -0.411 119.374 119.950 -0.276 0.000 2.693 112 F HA 0.623 5.149 4.527 -0.001 0.000 0.309 112 F C -2.125 173.301 175.800 -0.623 0.000 1.129 112 F CA -2.050 55.650 58.000 -0.499 0.000 0.948 112 F CB 0.733 39.627 39.000 -0.176 0.000 1.315 112 F HN 0.357 nan 8.300 nan 0.000 0.447 113 W N 1.015 122.015 121.300 -0.499 0.000 2.390 113 W HA 0.645 5.305 4.660 -0.000 0.000 0.312 113 W C -0.723 175.696 176.519 -0.167 0.000 1.123 113 W CA -1.663 55.418 57.345 -0.440 0.000 1.202 113 W CB 0.094 29.341 29.460 -0.356 0.000 1.251 113 W HN 0.619 nan 8.180 nan 0.000 0.511 114 E N 2.911 123.064 120.200 -0.077 0.000 2.344 114 E HA 0.153 4.503 4.350 -0.001 0.000 0.270 114 E C -0.681 175.766 176.600 -0.256 0.000 1.021 114 E CA -0.246 55.959 56.400 -0.324 0.000 0.887 114 E CB 0.199 29.354 29.700 -0.908 0.000 0.997 114 E HN 0.422 nan 8.360 nan 0.000 0.429 115 F N 0.371 120.454 119.950 0.221 0.000 3.058 115 F HA -0.197 4.329 4.527 -0.001 0.000 0.295 115 F C -0.646 175.202 175.800 0.080 0.000 0.875 115 F CA 0.037 58.133 58.000 0.159 0.000 1.150 115 F CB -1.944 37.156 39.000 0.166 0.000 1.175 115 F HN 0.322 nan 8.300 nan 0.000 0.599 116 L N 1.001 122.260 121.223 0.061 0.000 2.476 116 L HA 0.613 4.953 4.340 -0.001 0.000 0.269 116 L C -0.320 176.497 176.870 -0.089 0.000 0.965 116 L CA -0.431 54.240 54.840 -0.282 0.000 0.845 116 L CB 1.419 42.814 42.059 -1.107 0.000 1.259 116 L HN -0.001 nan 8.230 nan 0.000 0.403 117 D N 6.077 126.444 120.400 -0.055 0.000 2.845 117 D HA 0.381 5.020 4.640 -0.001 0.000 0.235 117 D C -0.637 175.691 176.300 0.046 0.000 1.158 117 D CA 0.623 54.639 54.000 0.026 0.000 0.990 117 D CB -0.152 40.656 40.800 0.013 0.000 1.094 117 D HN 0.350 nan 8.370 nan 0.000 0.486 118 L N -0.172 121.141 121.223 0.151 0.000 2.409 118 L HA 0.371 4.711 4.340 -0.001 0.000 0.262 118 L C -0.169 176.985 176.870 0.473 0.000 0.992 118 L CA -1.280 53.720 54.840 0.266 0.000 0.817 118 L CB 2.652 44.847 42.059 0.227 0.000 1.350 118 L HN -0.246 nan 8.230 nan 0.000 0.411 119 V N 2.278 122.367 119.914 0.292 0.000 2.529 119 V HA -0.076 4.043 4.120 -0.001 0.000 0.292 119 V C -0.089 176.114 176.094 0.182 0.000 1.028 119 V CA 0.197 62.614 62.300 0.196 0.000 1.074 119 V CB 0.390 32.258 31.823 0.074 0.000 0.958 119 V HN 0.386 nan 8.190 nan 0.000 0.481 120 F N 7.803 127.619 119.950 -0.224 0.000 2.468 120 F HA 0.503 5.029 4.527 -0.001 0.000 0.356 120 F C 0.438 175.976 175.800 -0.436 0.000 1.167 120 F CA -0.735 56.777 58.000 -0.813 0.000 1.135 120 F CB -0.090 38.308 39.000 -1.002 0.000 1.197 120 F HN 0.724 nan 8.300 nan 0.000 0.569 121 C N 3.296 122.167 119.300 -0.716 0.000 3.318 121 C HA 0.416 4.875 4.460 -0.001 0.000 0.322 121 C C 1.069 175.775 174.990 -0.473 0.000 1.398 121 C CA -0.772 57.930 59.018 -0.528 0.000 1.339 121 C CB 1.303 28.901 27.740 -0.238 0.000 1.668 121 C HN 0.745 nan 8.230 nan 0.000 0.462 122 Q N 2.040 121.636 119.800 -0.340 0.000 2.096 122 Q HA -0.108 4.231 4.340 -0.001 0.000 0.204 122 Q C 2.238 178.178 176.000 -0.100 0.000 0.982 122 Q CA 3.079 58.743 55.803 -0.231 0.000 0.850 122 Q CB -0.209 28.430 28.738 -0.164 0.000 0.901 122 Q HN 1.046 nan 8.270 nan 0.000 0.422 123 S N -0.577 115.078 115.700 -0.075 0.000 2.387 123 S HA -0.070 4.400 4.470 -0.001 0.000 0.226 123 S C 1.767 176.412 174.600 0.075 0.000 1.026 123 S CA 1.036 59.235 58.200 -0.001 0.000 0.972 123 S CB -0.413 62.761 63.200 -0.043 0.000 0.814 123 S HN 0.365 nan 8.310 nan 0.000 0.477 124 N N 1.792 120.527 118.700 0.059 0.000 2.244 124 N HA 0.147 4.887 4.740 -0.001 0.000 0.183 124 N C 1.610 177.400 175.510 0.468 0.000 1.016 124 N CA 1.126 54.325 53.050 0.248 0.000 0.866 124 N CB -0.486 38.179 38.487 0.297 0.000 0.980 124 N HN 0.509 nan 8.380 nan 0.000 0.430 125 I N 0.486 121.227 120.570 0.286 0.000 2.361 125 I HA -0.210 3.960 4.170 -0.001 0.000 0.251 125 I C 1.541 177.938 176.117 0.467 0.000 1.133 125 I CA 0.949 62.498 61.300 0.414 0.000 1.413 125 I CB 0.001 38.057 38.000 0.093 0.000 1.073 125 I HN 0.064 nan 8.210 nan 0.000 0.424 126 L N -1.321 120.087 121.223 0.309 0.000 2.616 126 L HA 0.086 4.425 4.340 -0.001 0.000 0.229 126 L C 0.527 177.570 176.870 0.289 0.000 1.110 126 L CA -0.360 54.628 54.840 0.247 0.000 0.884 126 L CB -0.191 41.957 42.059 0.148 0.000 1.115 126 L HN 0.125 nan 8.230 nan 0.000 0.481 127 Y N 1.820 122.246 120.300 0.210 0.000 2.411 127 Y HA 0.111 4.661 4.550 -0.000 0.000 0.333 127 Y C 1.329 177.345 175.900 0.193 0.000 1.186 127 Y CA -0.342 57.862 58.100 0.174 0.000 1.381 127 Y CB 0.271 38.842 38.460 0.184 0.000 1.273 127 Y HN 0.096 nan 8.280 nan 0.000 0.546 128 R N 1.299 121.621 120.500 -0.296 0.000 3.869 128 R HA -0.342 3.998 4.340 -0.001 0.000 0.424 128 R C 0.859 177.116 176.300 -0.071 0.000 0.241 128 R CA 1.904 57.868 56.100 -0.227 0.000 1.351 128 R CB -1.232 28.934 30.300 -0.223 0.000 0.979 128 R HN 0.751 nan 8.270 nan 0.000 0.572 129 D N 1.339 121.695 120.400 -0.073 0.000 2.317 129 D HA 0.145 4.785 4.640 -0.001 0.000 0.211 129 D C 1.087 177.151 176.300 -0.393 0.000 0.966 129 D CA 1.549 55.323 54.000 -0.376 0.000 0.876 129 D CB -0.160 40.179 40.800 -0.767 0.000 0.927 129 D HN 0.684 nan 8.370 nan 0.000 0.519 130 G N -0.092 108.614 108.800 -0.156 0.000 2.829 130 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.628 130 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.628 130 G C -1.064 173.739 174.900 -0.161 0.000 1.412 130 G CA -0.745 44.375 45.100 0.034 0.000 0.864 130 G HN 0.189 nan 8.290 nan 0.000 0.544 131 Y N -1.221 119.181 120.300 0.171 0.000 2.509 131 Y HA 0.769 5.318 4.550 -0.000 0.000 0.341 131 Y C 0.817 176.803 175.900 0.145 0.000 1.038 131 Y CA -0.920 57.306 58.100 0.210 0.000 1.089 131 Y CB 2.107 40.801 38.460 0.390 0.000 1.241 131 Y HN 0.582 nan 8.280 nan 0.000 0.468 132 L N 2.353 123.730 121.223 0.257 0.000 2.401 132 L HA 0.534 4.874 4.340 -0.001 0.000 0.266 132 L C -1.060 175.924 176.870 0.189 0.000 0.991 132 L CA -1.293 53.650 54.840 0.171 0.000 0.818 132 L CB 2.133 44.239 42.059 0.078 0.000 1.321 132 L HN 0.305 nan 8.230 nan 0.000 0.413 133 V N 4.101 124.108 119.914 0.156 0.000 2.470 133 V HA 0.065 4.184 4.120 -0.001 0.000 0.276 133 V C 0.883 177.029 176.094 0.088 0.000 1.040 133 V CA 0.231 62.609 62.300 0.131 0.000 1.008 133 V CB 0.976 32.869 31.823 0.118 0.000 0.990 133 V HN 0.697 nan 8.190 nan 0.000 0.477 134 I N 2.000 122.614 120.570 0.073 0.000 4.009 134 I HA 0.790 4.960 4.170 -0.001 0.000 0.331 134 I C 0.613 176.741 176.117 0.018 0.000 1.462 134 I CA 0.111 61.436 61.300 0.043 0.000 1.117 134 I CB 0.426 38.450 38.000 0.040 0.000 1.091 134 I HN 0.690 nan 8.210 nan 0.000 0.410 135 G N 1.946 110.753 108.800 0.013 0.000 2.352 135 G HA2 0.199 4.159 3.960 -0.001 0.000 0.283 135 G HA3 0.199 4.159 3.960 -0.001 0.000 0.283 135 G C -2.073 172.802 174.900 -0.041 0.000 1.308 135 G CA -0.367 44.720 45.100 -0.021 0.000 0.892 135 G HN 0.628 nan 8.290 nan 0.000 0.504 136 N N -2.045 116.599 118.700 -0.094 0.000 2.732 136 N HA 0.546 5.286 4.740 -0.001 0.000 0.259 136 N C 1.159 176.526 175.510 -0.237 0.000 1.402 136 N CA -0.409 52.556 53.050 -0.142 0.000 0.829 136 N CB 1.274 39.686 38.487 -0.125 0.000 1.495 136 N HN 1.134 nan 8.380 nan 0.000 0.511 137 I N -3.601 116.768 120.570 -0.334 0.000 2.756 137 I HA -0.063 4.106 4.170 -0.001 0.000 0.262 137 I C 0.718 176.496 176.117 -0.565 0.000 1.225 137 I CA 0.992 62.039 61.300 -0.421 0.000 1.472 137 I CB -0.398 37.328 38.000 -0.458 0.000 1.094 137 I HN 0.459 nan 8.210 nan 0.000 0.454 138 H N 1.459 120.227 119.070 -0.503 0.000 2.388 138 H HA 0.151 4.707 4.556 -0.001 0.000 0.304 138 H C 1.742 176.437 175.328 -1.055 0.000 1.049 138 H CA 1.245 56.714 56.048 -0.965 0.000 1.371 138 H CB -0.031 28.770 29.762 -1.602 0.000 1.436 138 H HN 0.489 nan 8.280 nan 0.000 0.544 139 E N 0.762 120.515 120.200 -0.745 0.000 2.285 139 E HA -0.028 4.322 4.350 -0.001 0.000 0.194 139 E C 0.029 176.515 176.600 -0.190 0.000 0.997 139 E CA 0.393 56.541 56.400 -0.419 0.000 0.845 139 E CB 0.288 29.871 29.700 -0.196 0.000 0.782 139 E HN 0.323 nan 8.360 nan 0.000 0.491 140 N N 0.661 119.241 118.700 -0.200 0.000 2.679 140 N HA 0.089 4.828 4.740 -0.001 0.000 0.302 140 N C -2.240 173.197 175.510 -0.122 0.000 1.941 140 N CA -0.730 52.249 53.050 -0.118 0.000 0.875 140 N CB 1.159 39.591 38.487 -0.092 0.000 1.278 140 N HN 0.088 nan 8.380 nan 0.000 0.490 141 P HA -0.034 nan 4.420 nan 0.000 0.230 141 P C 0.543 177.804 177.300 -0.064 0.000 1.158 141 P CA 1.055 64.090 63.100 -0.107 0.000 0.769 141 P CB 0.579 32.236 31.700 -0.073 0.000 0.807 142 E N -1.142 119.029 120.200 -0.048 0.000 2.481 142 E HA 0.042 4.392 4.350 -0.001 0.000 0.198 142 E C 1.631 178.211 176.600 -0.033 0.000 1.027 142 E CA -0.281 56.100 56.400 -0.031 0.000 0.900 142 E CB -0.248 29.440 29.700 -0.020 0.000 0.993 142 E HN 0.039 nan 8.360 nan 0.000 0.482 143 L N 0.868 122.063 121.223 -0.045 0.000 2.046 143 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 143 L C 1.787 178.636 176.870 -0.035 0.000 1.077 143 L CA 1.711 56.527 54.840 -0.040 0.000 0.747 143 L CB -0.259 41.770 42.059 -0.049 0.000 0.896 143 L HN 0.160 nan 8.230 nan 0.000 0.432 144 L N -1.372 119.829 121.223 -0.037 0.000 2.201 144 L HA -0.055 4.285 4.340 -0.001 0.000 0.212 144 L C 0.891 177.755 176.870 -0.010 0.000 1.105 144 L CA 0.582 55.408 54.840 -0.022 0.000 0.775 144 L CB -0.294 41.758 42.059 -0.010 0.000 0.913 144 L HN 0.408 nan 8.230 nan 0.000 0.440 145 E N 0.000 120.192 120.200 -0.013 0.000 2.725 145 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 145 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 145 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440