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 1nbc_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLKVEFYNSN PSDTTNSINP QFKVTNTGSS AIDLSKLTLR YYYTVDGQKD DATA SEQUENCE QTFWCDHAAI IGSNGSYNGI TSNVKGTFVK MSSSTNNADT YLEISFTGGT DATA SEQUENCE LEPGAHVQIQ GRFAKNDWSN YTQSNDYSFK SASQFVEWDQ VTAYLNGVLV DATA SEQUENCE WGKEP 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.530 175.510 0.033 0.000 1.280 1 N CA 0.000 53.072 53.050 0.037 0.000 0.885 1 N CB 0.000 38.509 38.487 0.037 0.000 1.341 2 L N 1.552 122.812 121.223 0.061 0.000 2.359 2 L HA 0.589 4.928 4.340 -0.001 0.000 0.256 2 L C -0.906 175.971 176.870 0.011 0.000 1.026 2 L CA -0.703 54.146 54.840 0.014 0.000 0.828 2 L CB 2.520 44.575 42.059 -0.006 0.000 1.406 2 L HN 0.477 nan 8.230 nan 0.000 0.413 3 K N 0.899 121.187 120.400 -0.186 0.000 2.482 3 K HA 0.686 5.005 4.320 -0.001 0.000 0.251 3 K C -1.961 174.210 176.600 -0.715 0.000 0.936 3 K CA -0.504 55.498 56.287 -0.476 0.000 0.791 3 K CB 2.310 34.697 32.500 -0.189 0.000 1.213 3 K HN 0.317 nan 8.250 nan 0.000 0.428 4 V N 3.622 122.676 119.914 -1.432 0.000 2.448 4 V HA 0.386 4.506 4.120 -0.001 0.000 0.295 4 V C -0.692 175.145 176.094 -0.429 0.000 1.025 4 V CA -0.720 61.069 62.300 -0.851 0.000 0.859 4 V CB 1.538 32.801 31.823 -0.935 0.000 0.988 4 V HN 0.833 nan 8.190 nan 0.000 0.431 5 E N 3.605 123.750 120.200 -0.091 0.000 2.227 5 E HA 0.760 5.109 4.350 -0.001 0.000 0.268 5 E C -1.429 175.404 176.600 0.389 0.000 0.907 5 E CA -0.544 55.945 56.400 0.147 0.000 0.786 5 E CB 3.037 32.772 29.700 0.058 0.000 1.191 5 E HN 0.534 nan 8.360 nan 0.000 0.411 6 F N 2.278 122.421 119.950 0.321 0.000 2.713 6 F HA 0.545 5.071 4.527 -0.001 0.000 0.311 6 F C -2.103 173.838 175.800 0.236 0.000 1.141 6 F CA -0.530 57.633 58.000 0.271 0.000 0.939 6 F CB 1.495 40.546 39.000 0.085 0.000 1.325 6 F HN 0.531 nan 8.300 nan 0.000 0.453 7 Y N 0.853 120.341 120.300 -1.352 0.000 2.638 7 Y HA 0.509 5.059 4.550 -0.001 0.000 0.334 7 Y C -2.308 172.869 175.900 -1.205 0.000 1.182 7 Y CA -1.618 55.823 58.100 -1.098 0.000 1.102 7 Y CB 0.552 38.627 38.460 -0.642 0.000 1.343 7 Y HN 0.594 nan 8.280 nan 0.000 0.463 8 N N 0.904 119.164 118.700 -0.734 0.000 2.426 8 N HA 0.402 5.141 4.740 -0.001 0.000 0.275 8 N C 0.229 175.543 175.510 -0.328 0.000 1.019 8 N CA -0.060 52.680 53.050 -0.518 0.000 0.941 8 N CB 1.740 40.069 38.487 -0.263 0.000 1.123 8 N HN 0.726 nan 8.380 nan 0.000 0.486 9 S N 0.877 116.365 115.700 -0.353 0.000 2.558 9 S HA 0.052 4.522 4.470 -0.001 0.000 0.217 9 S C 0.457 175.024 174.600 -0.054 0.000 0.975 9 S CA -0.000 58.110 58.200 -0.150 0.000 0.912 9 S CB -0.145 62.937 63.200 -0.197 0.000 0.776 9 S HN 0.513 nan 8.310 nan 0.000 0.526 10 N N 2.434 121.114 118.700 -0.034 0.000 2.518 10 N HA 0.395 5.134 4.740 -0.001 0.000 0.254 10 N C -2.210 173.388 175.510 0.147 0.000 0.979 10 N CA -2.242 50.824 53.050 0.028 0.000 0.930 10 N CB 2.007 40.491 38.487 -0.005 0.000 1.152 10 N HN 0.020 nan 8.380 nan 0.000 0.505 11 P HA 0.082 nan 4.420 nan 0.000 0.251 11 P C -0.407 177.012 177.300 0.199 0.000 1.223 11 P CA 0.002 63.272 63.100 0.284 0.000 0.796 11 P CB 0.235 32.029 31.700 0.156 0.000 1.068 12 S N 1.745 117.500 115.700 0.091 0.000 2.596 12 S HA -0.059 4.411 4.470 -0.001 0.000 0.298 12 S C 1.129 175.713 174.600 -0.027 0.000 1.255 12 S CA 0.189 58.410 58.200 0.035 0.000 1.083 12 S CB 0.215 63.433 63.200 0.030 0.000 0.837 12 S HN 0.150 nan 8.310 nan 0.000 0.499 13 D N 3.017 123.395 120.400 -0.036 0.000 2.104 13 D HA -0.098 4.542 4.640 -0.001 0.000 0.194 13 D C 0.353 176.628 176.300 -0.042 0.000 0.994 13 D CA 1.295 55.245 54.000 -0.084 0.000 0.830 13 D CB 0.135 40.913 40.800 -0.037 0.000 0.959 13 D HN 0.515 nan 8.370 nan 0.000 0.452 14 T N -0.259 114.298 114.554 0.003 0.000 2.749 14 T HA 0.518 4.868 4.350 -0.001 0.000 0.287 14 T C -0.304 174.427 174.700 0.053 0.000 0.970 14 T CA -0.486 61.636 62.100 0.036 0.000 0.980 14 T CB 1.619 70.508 68.868 0.035 0.000 0.924 14 T HN 0.033 nan 8.240 nan 0.000 0.456 15 T N 1.664 116.275 114.554 0.095 0.000 2.786 15 T HA 0.348 4.697 4.350 -0.001 0.000 0.316 15 T C -0.425 174.398 174.700 0.205 0.000 1.503 15 T CA -0.785 61.384 62.100 0.116 0.000 1.019 15 T CB 1.020 69.933 68.868 0.075 0.000 1.415 15 T HN 0.510 nan 8.240 nan 0.000 0.496 16 N N 1.200 120.030 118.700 0.217 0.000 2.238 16 N HA 0.244 4.983 4.740 -0.001 0.000 0.222 16 N C -0.387 175.347 175.510 0.372 0.000 1.133 16 N CA -0.000 53.229 53.050 0.298 0.000 0.854 16 N CB 0.310 38.981 38.487 0.307 0.000 1.041 16 N HN 0.655 nan 8.380 nan 0.000 0.510 17 S N -0.422 115.431 115.700 0.255 0.000 2.543 17 S HA 0.554 5.023 4.470 -0.001 0.000 0.273 17 S C -1.187 173.294 174.600 -0.199 0.000 1.152 17 S CA -0.983 57.267 58.200 0.083 0.000 0.910 17 S CB 0.719 64.027 63.200 0.180 0.000 1.105 17 S HN 0.108 nan 8.310 nan 0.000 0.465 18 I N 2.736 122.922 120.570 -0.639 0.000 2.412 18 I HA 0.413 4.582 4.170 -0.001 0.000 0.296 18 I C -0.765 174.973 176.117 -0.632 0.000 0.987 18 I CA -0.880 59.956 61.300 -0.774 0.000 1.180 18 I CB 1.770 38.963 38.000 -1.346 0.000 1.340 18 I HN 0.642 nan 8.210 nan 0.000 0.455 19 N N 7.005 125.497 118.700 -0.347 0.000 2.976 19 N HA 0.278 5.017 4.740 -0.001 0.000 0.255 19 N C -2.632 172.721 175.510 -0.263 0.000 1.312 19 N CA -1.316 51.589 53.050 -0.241 0.000 0.897 19 N CB 0.707 39.090 38.487 -0.173 0.000 1.184 19 N HN 0.291 nan 8.380 nan 0.000 0.497 20 P HA 0.107 nan 4.420 nan 0.000 0.280 20 P C -0.915 176.319 177.300 -0.110 0.000 1.244 20 P CA -0.256 62.763 63.100 -0.135 0.000 0.784 20 P CB 1.100 32.879 31.700 0.132 0.000 0.913 21 Q N 2.898 122.368 119.800 -0.550 0.000 2.327 21 Q HA 0.452 4.791 4.340 -0.001 0.000 0.270 21 Q C -0.864 175.166 176.000 0.049 0.000 1.022 21 Q CA -0.391 55.231 55.803 -0.300 0.000 0.773 21 Q CB 1.401 29.541 28.738 -0.997 0.000 1.251 21 Q HN 0.414 nan 8.270 nan 0.000 0.457 22 F N 1.210 121.398 119.950 0.397 0.000 2.480 22 F HA 0.467 4.994 4.527 -0.000 0.000 0.329 22 F C 0.471 176.318 175.800 0.079 0.000 1.091 22 F CA -0.714 57.524 58.000 0.396 0.000 0.972 22 F CB 2.006 41.207 39.000 0.335 0.000 1.150 22 F HN 0.201 nan 8.300 nan 0.000 0.467 23 K N 2.884 123.277 120.400 -0.011 0.000 2.604 23 K HA 0.622 4.941 4.320 -0.001 0.000 0.247 23 K C -2.090 174.417 176.600 -0.155 0.000 0.956 23 K CA -0.412 55.641 56.287 -0.390 0.000 0.896 23 K CB 1.411 33.187 32.500 -1.207 0.000 1.131 23 K HN 0.499 nan 8.250 nan 0.000 0.440 24 V N 3.619 123.505 119.914 -0.048 0.000 2.357 24 V HA 0.327 4.446 4.120 -0.001 0.000 0.284 24 V C -0.334 175.726 176.094 -0.057 0.000 1.018 24 V CA -0.621 61.634 62.300 -0.075 0.000 0.841 24 V CB 1.525 33.323 31.823 -0.042 0.000 0.991 24 V HN 0.767 nan 8.190 nan 0.000 0.437 25 T N 3.906 118.401 114.554 -0.098 0.000 2.771 25 T HA 0.252 4.601 4.350 -0.001 0.000 0.281 25 T C 0.174 174.846 174.700 -0.046 0.000 0.982 25 T CA -0.423 61.654 62.100 -0.039 0.000 0.978 25 T CB 0.879 69.707 68.868 -0.066 0.000 0.930 25 T HN 0.599 nan 8.240 nan 0.000 0.447 26 N N 2.617 121.301 118.700 -0.027 0.000 2.448 26 N HA 0.034 4.773 4.740 -0.001 0.000 0.250 26 N C 1.235 176.739 175.510 -0.011 0.000 1.136 26 N CA -0.258 52.774 53.050 -0.029 0.000 0.953 26 N CB 0.613 39.077 38.487 -0.039 0.000 1.251 26 N HN 0.711 nan 8.380 nan 0.000 0.502 27 T N -0.472 114.080 114.554 -0.004 0.000 3.129 27 T HA 0.214 4.563 4.350 -0.001 0.000 0.251 27 T C 1.060 175.768 174.700 0.013 0.000 1.117 27 T CA -0.143 61.963 62.100 0.010 0.000 1.034 27 T CB -0.029 68.853 68.868 0.023 0.000 0.968 27 T HN 0.292 nan 8.240 nan 0.000 0.526 28 G N 1.194 109.999 108.800 0.007 0.000 2.563 28 G HA2 0.408 4.367 3.960 -0.001 0.000 0.283 28 G HA3 0.408 4.367 3.960 -0.001 0.000 0.283 28 G C 0.866 175.768 174.900 0.002 0.000 1.309 28 G CA -0.069 45.036 45.100 0.007 0.000 1.022 28 G HN 0.354 nan 8.290 nan 0.000 0.501 29 S N -1.811 113.890 115.700 0.002 0.000 2.535 29 S HA 0.209 4.678 4.470 -0.001 0.000 0.214 29 S C 0.969 175.566 174.600 -0.005 0.000 0.980 29 S CA 0.445 58.645 58.200 -0.000 0.000 0.907 29 S CB -0.096 63.105 63.200 0.002 0.000 0.790 29 S HN 0.892 nan 8.310 nan 0.000 0.510 30 S N 1.027 116.723 115.700 -0.007 0.000 2.568 30 S HA 0.856 5.326 4.470 -0.001 0.000 0.302 30 S C 0.000 174.589 174.600 -0.019 0.000 1.082 30 S CA -0.631 57.562 58.200 -0.012 0.000 1.009 30 S CB 1.407 64.601 63.200 -0.009 0.000 1.069 30 S HN 0.547 nan 8.310 nan 0.000 0.500 31 A N 1.855 124.660 122.820 -0.024 0.000 2.429 31 A HA 0.583 4.902 4.320 -0.001 0.000 0.242 31 A C -0.055 177.504 177.584 -0.041 0.000 1.088 31 A CA -0.412 51.603 52.037 -0.036 0.000 0.784 31 A CB -0.325 18.652 19.000 -0.037 0.000 1.038 31 A HN 0.853 nan 8.150 nan 0.000 0.501 32 I N 0.566 121.100 120.570 -0.059 0.000 2.465 32 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 32 I C -0.808 175.258 176.117 -0.085 0.000 1.014 32 I CA -0.641 60.620 61.300 -0.066 0.000 1.093 32 I CB 1.994 39.947 38.000 -0.079 0.000 1.267 32 I HN 0.644 nan 8.210 nan 0.000 0.431 33 D N 6.157 126.516 120.400 -0.068 0.000 2.325 33 D HA 0.188 4.828 4.640 -0.001 0.000 0.251 33 D C 0.919 177.163 176.300 -0.094 0.000 1.196 33 D CA 0.036 53.995 54.000 -0.069 0.000 0.866 33 D CB 1.187 41.964 40.800 -0.038 0.000 1.101 33 D HN 0.431 nan 8.370 nan 0.000 0.476 34 L N 2.740 123.872 121.223 -0.152 0.000 2.191 34 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 34 L C 2.197 179.047 176.870 -0.033 0.000 1.103 34 L CA 1.082 55.770 54.840 -0.253 0.000 0.769 34 L CB -0.438 41.336 42.059 -0.474 0.000 0.908 34 L HN 0.434 nan 8.230 nan 0.000 0.438 35 S N -1.336 114.372 115.700 0.014 0.000 2.547 35 S HA -0.061 4.408 4.470 -0.001 0.000 0.235 35 S C 1.586 176.215 174.600 0.049 0.000 0.980 35 S CA 0.481 58.718 58.200 0.061 0.000 0.941 35 S CB -0.083 63.135 63.200 0.031 0.000 0.763 35 S HN 0.277 nan 8.310 nan 0.000 0.532 36 K N 0.385 120.802 120.400 0.029 0.000 2.358 36 K HA 0.407 4.726 4.320 -0.001 0.000 0.197 36 K C -0.199 176.433 176.600 0.053 0.000 1.025 36 K CA -0.157 56.148 56.287 0.030 0.000 1.104 36 K CB 0.090 32.597 32.500 0.012 0.000 0.855 36 K HN 0.408 nan 8.250 nan 0.000 0.531 37 L N 1.456 122.726 121.223 0.079 0.000 2.307 37 L HA 0.394 4.733 4.340 -0.001 0.000 0.284 37 L C -0.419 176.575 176.870 0.207 0.000 1.023 37 L CA -0.014 54.896 54.840 0.117 0.000 0.810 37 L CB 1.610 43.686 42.059 0.028 0.000 1.231 37 L HN 0.156 nan 8.230 nan 0.000 0.423 38 T N 3.033 117.686 114.554 0.164 0.000 2.900 38 T HA 0.781 5.130 4.350 -0.001 0.000 0.295 38 T C -0.718 174.058 174.700 0.126 0.000 1.044 38 T CA -0.785 61.368 62.100 0.089 0.000 0.995 38 T CB 1.245 70.113 68.868 0.000 0.000 1.072 38 T HN 0.536 nan 8.240 nan 0.000 0.473 39 L N 1.259 122.462 121.223 -0.033 0.000 2.370 39 L HA 0.740 5.079 4.340 -0.001 0.000 0.266 39 L C 0.016 176.860 176.870 -0.043 0.000 1.002 39 L CA -1.169 53.643 54.840 -0.046 0.000 0.818 39 L CB 2.430 44.241 42.059 -0.415 0.000 1.325 39 L HN 0.596 nan 8.230 nan 0.000 0.418 40 R N 0.965 121.532 120.500 0.112 0.000 2.686 40 R HA 0.484 4.823 4.340 -0.001 0.000 0.286 40 R C -1.792 174.639 176.300 0.219 0.000 0.969 40 R CA -0.872 55.229 56.100 0.003 0.000 0.898 40 R CB 2.722 32.805 30.300 -0.361 0.000 1.183 40 R HN 0.468 nan 8.270 nan 0.000 0.456 41 Y N 2.495 122.856 120.300 0.101 0.000 2.363 41 Y HA 0.344 4.893 4.550 -0.001 0.000 0.325 41 Y C -1.448 174.662 175.900 0.350 0.000 0.984 41 Y CA -0.860 57.420 58.100 0.301 0.000 1.248 41 Y CB 0.798 39.524 38.460 0.443 0.000 1.116 41 Y HN 0.487 nan 8.280 nan 0.000 0.470 42 Y N 6.770 127.157 120.300 0.145 0.000 2.308 42 Y HA 0.433 4.983 4.550 -0.001 0.000 0.329 42 Y C -0.493 175.580 175.900 0.288 0.000 1.111 42 Y CA -0.113 58.131 58.100 0.241 0.000 1.179 42 Y CB 0.675 39.240 38.460 0.174 0.000 1.201 42 Y HN 0.604 nan 8.280 nan 0.000 0.483 43 Y N -1.735 118.744 120.300 0.299 0.000 2.788 43 Y HA 0.642 5.191 4.550 -0.001 0.000 0.335 43 Y C -1.182 174.872 175.900 0.257 0.000 1.287 43 Y CA -1.894 56.374 58.100 0.280 0.000 1.068 43 Y CB 0.503 39.181 38.460 0.362 0.000 1.340 43 Y HN 0.435 nan 8.280 nan 0.000 0.449 44 T N -1.023 113.720 114.554 0.317 0.000 2.771 44 T HA 0.376 4.725 4.350 -0.001 0.000 0.281 44 T C 0.399 175.305 174.700 0.343 0.000 0.982 44 T CA -0.367 61.841 62.100 0.181 0.000 0.978 44 T CB 1.530 70.510 68.868 0.186 0.000 0.930 44 T HN 0.936 nan 8.240 nan 0.000 0.447 45 V N 1.720 121.754 119.914 0.200 0.000 2.594 45 V HA -0.089 4.030 4.120 -0.001 0.000 0.253 45 V C 0.385 176.656 176.094 0.295 0.000 1.069 45 V CA 1.755 64.278 62.300 0.372 0.000 1.082 45 V CB -1.216 30.706 31.823 0.166 0.000 0.680 45 V HN 1.138 nan 8.190 nan 0.000 0.469 46 D N 0.487 120.998 120.400 0.184 0.000 2.705 46 D HA -0.105 4.535 4.640 -0.001 0.000 0.240 46 D C 0.440 176.762 176.300 0.036 0.000 1.137 46 D CA 1.254 55.323 54.000 0.115 0.000 0.677 46 D CB -1.824 39.067 40.800 0.152 0.000 1.049 46 D HN 1.185 nan 8.370 nan 0.000 0.427 47 G N 0.460 109.273 108.800 0.021 0.000 2.992 47 G HA2 0.056 4.016 3.960 -0.001 0.000 0.677 47 G HA3 0.056 4.016 3.960 -0.001 0.000 0.677 47 G C -0.399 174.482 174.900 -0.031 0.000 1.191 47 G CA -0.456 44.635 45.100 -0.016 0.000 1.178 47 G HN 0.331 nan 8.290 nan 0.000 0.506 48 Q N 1.182 120.968 119.800 -0.024 0.000 2.255 48 Q HA 0.526 4.866 4.340 -0.001 0.000 0.280 48 Q C 0.199 176.164 176.000 -0.057 0.000 1.068 48 Q CA 0.719 56.500 55.803 -0.037 0.000 0.911 48 Q CB 0.444 29.162 28.738 -0.034 0.000 1.157 48 Q HN 0.483 nan 8.270 nan 0.000 0.380 49 K N 3.230 123.583 120.400 -0.078 0.000 2.556 49 K HA 0.341 4.661 4.320 -0.001 0.000 0.274 49 K C -1.248 175.277 176.600 -0.125 0.000 0.966 49 K CA -0.882 55.347 56.287 -0.097 0.000 0.865 49 K CB 1.314 33.739 32.500 -0.125 0.000 1.444 49 K HN 0.603 nan 8.250 nan 0.000 0.433 50 D N 2.016 122.345 120.400 -0.119 0.000 2.382 50 D HA 0.145 4.784 4.640 -0.001 0.000 0.240 50 D C -0.110 176.050 176.300 -0.233 0.000 1.146 50 D CA 0.400 54.315 54.000 -0.142 0.000 0.897 50 D CB 0.852 41.599 40.800 -0.089 0.000 1.197 50 D HN 0.207 nan 8.370 nan 0.000 0.432 51 Q N -0.051 119.525 119.800 -0.373 0.000 2.451 51 Q HA 0.584 4.923 4.340 -0.001 0.000 0.281 51 Q C -0.878 174.878 176.000 -0.407 0.000 1.099 51 Q CA -0.840 54.609 55.803 -0.590 0.000 0.806 51 Q CB 2.415 30.382 28.738 -1.285 0.000 1.419 51 Q HN 0.245 nan 8.270 nan 0.000 0.427 52 T N 1.040 115.411 114.554 -0.305 0.000 2.893 52 T HA 0.548 4.897 4.350 -0.001 0.000 0.293 52 T C -1.647 172.866 174.700 -0.311 0.000 1.027 52 T CA -0.517 61.400 62.100 -0.305 0.000 0.988 52 T CB 0.753 69.213 68.868 -0.679 0.000 1.043 52 T HN 0.409 nan 8.240 nan 0.000 0.461 53 F N 2.592 122.334 119.950 -0.347 0.000 2.480 53 F HA 0.754 5.281 4.527 -0.001 0.000 0.329 53 F C -1.580 173.957 175.800 -0.439 0.000 1.091 53 F CA -0.907 56.989 58.000 -0.173 0.000 0.972 53 F CB 1.156 40.083 39.000 -0.122 0.000 1.150 53 F HN 0.470 nan 8.300 nan 0.000 0.467 54 W N 5.509 126.359 121.300 -0.749 0.000 2.883 54 W HA 0.393 5.052 4.660 -0.000 0.000 0.335 54 W C -1.253 174.712 176.519 -0.924 0.000 1.083 54 W CA -1.219 55.786 57.345 -0.566 0.000 1.233 54 W CB 1.447 30.788 29.460 -0.197 0.000 1.412 54 W HN 0.601 nan 8.180 nan 0.000 0.490 55 C N 4.368 123.511 119.300 -0.262 0.000 2.223 55 C HA 0.205 4.664 4.460 -0.001 0.000 0.324 55 C C 1.417 176.432 174.990 0.042 0.000 1.196 55 C CA -0.143 58.811 59.018 -0.107 0.000 1.628 55 C CB -0.780 27.014 27.740 0.090 0.000 2.229 55 C HN 0.616 nan 8.230 nan 0.000 0.486 56 D N 1.555 121.986 120.400 0.052 0.000 2.117 56 D HA -0.032 4.607 4.640 -0.001 0.000 0.197 56 D C 0.623 177.039 176.300 0.193 0.000 0.987 56 D CA 1.629 55.687 54.000 0.096 0.000 0.829 56 D CB 0.028 40.872 40.800 0.073 0.000 0.961 56 D HN 0.830 nan 8.370 nan 0.000 0.460 57 H N -1.391 117.732 119.070 0.089 0.000 3.112 57 H HA 0.496 5.051 4.556 -0.001 0.000 0.347 57 H C -2.025 173.388 175.328 0.142 0.000 1.188 57 H CA -0.498 55.620 56.048 0.116 0.000 1.240 57 H CB 1.649 31.485 29.762 0.124 0.000 1.920 57 H HN -0.025 nan 8.280 nan 0.000 0.535 58 A N 2.840 125.337 122.820 -0.539 0.000 2.455 58 A HA 0.843 5.162 4.320 -0.001 0.000 0.300 58 A C -1.540 175.748 177.584 -0.492 0.000 1.040 58 A CA 0.082 51.898 52.037 -0.367 0.000 0.697 58 A CB 1.701 20.672 19.000 -0.050 0.000 1.265 58 A HN 0.978 nan 8.150 nan 0.000 0.407 59 A N 1.505 124.108 122.820 -0.362 0.000 2.594 59 A HA 0.738 5.058 4.320 -0.001 0.000 0.295 59 A C -1.263 176.141 177.584 -0.300 0.000 1.071 59 A CA -0.388 51.415 52.037 -0.390 0.000 0.685 59 A CB 0.858 19.546 19.000 -0.520 0.000 1.285 59 A HN 0.817 nan 8.150 nan 0.000 0.405 60 I N 2.809 123.173 120.570 -0.342 0.000 2.321 60 I HA 0.302 4.472 4.170 -0.001 0.000 0.291 60 I C -0.751 175.167 176.117 -0.332 0.000 0.998 60 I CA -0.511 60.612 61.300 -0.295 0.000 1.227 60 I CB 1.093 38.957 38.000 -0.227 0.000 1.368 60 I HN 0.369 nan 8.210 nan 0.000 0.466 61 I N 5.903 126.221 120.570 -0.420 0.000 2.339 61 I HA 0.353 4.523 4.170 -0.001 0.000 0.290 61 I C 0.853 176.805 176.117 -0.274 0.000 0.994 61 I CA -0.240 60.842 61.300 -0.364 0.000 1.191 61 I CB 0.894 38.580 38.000 -0.524 0.000 1.343 61 I HN 0.528 nan 8.210 nan 0.000 0.458 62 G N 3.536 112.263 108.800 -0.123 0.000 2.599 62 G HA2 0.279 4.238 3.960 -0.001 0.000 0.264 62 G HA3 0.279 4.238 3.960 -0.001 0.000 0.264 62 G C 0.911 175.801 174.900 -0.017 0.000 1.200 62 G CA -0.047 45.014 45.100 -0.065 0.000 0.896 62 G HN 0.702 nan 8.290 nan 0.000 0.536 63 S N -0.105 115.597 115.700 0.003 0.000 2.442 63 S HA -0.162 4.307 4.470 -0.001 0.000 0.236 63 S C 1.561 176.179 174.600 0.030 0.000 1.007 63 S CA 1.228 59.445 58.200 0.028 0.000 0.965 63 S CB -0.217 62.996 63.200 0.022 0.000 0.773 63 S HN 0.717 nan 8.310 nan 0.000 0.504 64 N N 0.961 119.674 118.700 0.021 0.000 2.268 64 N HA 0.245 4.985 4.740 -0.001 0.000 0.204 64 N C 1.108 176.637 175.510 0.033 0.000 1.124 64 N CA 0.499 53.564 53.050 0.024 0.000 0.838 64 N CB -0.272 38.226 38.487 0.017 0.000 0.994 64 N HN 0.566 nan 8.380 nan 0.000 0.489 65 G N 0.168 108.992 108.800 0.039 0.000 2.157 65 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.248 65 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.248 65 G C 0.036 174.976 174.900 0.067 0.000 0.979 65 G CA 0.326 45.461 45.100 0.057 0.000 0.650 65 G HN 0.831 nan 8.290 nan 0.000 0.529 66 S N -0.576 115.150 115.700 0.044 0.000 2.560 66 S HA 0.470 4.940 4.470 -0.001 0.000 0.284 66 S C -0.271 174.381 174.600 0.086 0.000 1.327 66 S CA -0.043 58.192 58.200 0.059 0.000 1.055 66 S CB 1.528 64.741 63.200 0.022 0.000 0.868 66 S HN 1.271 nan 8.310 nan 0.000 0.506 67 Y N 2.032 122.327 120.300 -0.007 0.000 2.331 67 Y HA 0.526 5.076 4.550 -0.001 0.000 0.334 67 Y C -1.077 174.828 175.900 0.007 0.000 0.960 67 Y CA -0.962 57.140 58.100 0.003 0.000 1.130 67 Y CB 1.402 39.879 38.460 0.029 0.000 1.164 67 Y HN 0.868 nan 8.280 nan 0.000 0.458 68 N N 3.632 122.021 118.700 -0.518 0.000 2.504 68 N HA 0.404 5.144 4.740 -0.001 0.000 0.280 68 N C -0.596 174.625 175.510 -0.482 0.000 1.052 68 N CA -0.547 52.304 53.050 -0.332 0.000 0.887 68 N CB 1.723 40.105 38.487 -0.175 0.000 1.323 68 N HN 0.850 nan 8.380 nan 0.000 0.509 69 G N 1.308 109.927 108.800 -0.302 0.000 2.343 69 G HA2 0.362 4.322 3.960 -0.001 0.000 0.254 69 G HA3 0.362 4.322 3.960 -0.001 0.000 0.254 69 G C 0.651 175.503 174.900 -0.079 0.000 1.277 69 G CA -0.192 44.823 45.100 -0.142 0.000 0.909 69 G HN 0.760 nan 8.290 nan 0.000 0.502 70 I N -0.232 120.282 120.570 -0.092 0.000 3.621 70 I HA 0.218 4.388 4.170 -0.001 0.000 0.325 70 I C 1.302 177.427 176.117 0.014 0.000 1.554 70 I CA -0.526 60.759 61.300 -0.026 0.000 1.053 70 I CB 0.445 38.432 38.000 -0.021 0.000 1.302 70 I HN 0.291 nan 8.210 nan 0.000 0.518 71 T N 1.383 115.945 114.554 0.013 0.000 2.653 71 T HA -0.215 4.135 4.350 -0.001 0.000 0.268 71 T C 1.898 176.643 174.700 0.074 0.000 1.035 71 T CA 2.592 64.721 62.100 0.047 0.000 1.154 71 T CB -0.332 68.594 68.868 0.097 0.000 0.862 71 T HN 0.725 nan 8.240 nan 0.000 0.441 72 S N 1.255 116.998 115.700 0.072 0.000 2.607 72 S HA 0.047 4.516 4.470 -0.001 0.000 0.224 72 S C 1.477 176.114 174.600 0.063 0.000 0.969 72 S CA 0.190 58.433 58.200 0.072 0.000 0.927 72 S CB -0.220 63.020 63.200 0.067 0.000 0.772 72 S HN 0.356 nan 8.310 nan 0.000 0.533 73 N N 1.116 119.857 118.700 0.068 0.000 2.353 73 N HA 0.170 4.909 4.740 -0.001 0.000 0.185 73 N C -0.391 175.151 175.510 0.054 0.000 1.098 73 N CA 0.150 53.246 53.050 0.076 0.000 0.872 73 N CB 0.484 39.037 38.487 0.110 0.000 0.970 73 N HN 0.284 nan 8.380 nan 0.000 0.467 74 V N 2.431 122.361 119.914 0.028 0.000 2.406 74 V HA 0.240 4.359 4.120 -0.001 0.000 0.272 74 V C 0.173 176.243 176.094 -0.040 0.000 1.043 74 V CA -0.433 61.805 62.300 -0.102 0.000 0.915 74 V CB 1.194 33.009 31.823 -0.013 0.000 0.988 74 V HN -0.067 nan 8.190 nan 0.000 0.466 75 K N 3.114 123.384 120.400 -0.216 0.000 2.267 75 K HA 0.803 5.122 4.320 -0.001 0.000 0.246 75 K C 0.004 176.315 176.600 -0.481 0.000 0.954 75 K CA -0.508 55.666 56.287 -0.189 0.000 0.824 75 K CB 2.475 34.869 32.500 -0.178 0.000 1.167 75 K HN 0.809 nan 8.250 nan 0.000 0.431 76 G N 0.353 108.845 108.800 -0.515 0.000 2.662 76 G HA2 0.551 4.511 3.960 -0.001 0.000 0.302 76 G HA3 0.551 4.511 3.960 -0.001 0.000 0.302 76 G C -0.959 173.513 174.900 -0.714 0.000 1.389 76 G CA -0.487 44.030 45.100 -0.972 0.000 0.998 76 G HN 0.507 nan 8.290 nan 0.000 0.502 77 T N -1.205 112.886 114.554 -0.772 0.000 2.906 77 T HA 0.740 5.089 4.350 -0.001 0.000 0.295 77 T C -1.068 173.144 174.700 -0.813 0.000 1.061 77 T CA -0.794 60.932 62.100 -0.623 0.000 1.000 77 T CB 1.728 70.399 68.868 -0.328 0.000 1.103 77 T HN 0.231 nan 8.240 nan 0.000 0.486 78 F N 1.007 120.816 119.950 -0.234 0.000 2.427 78 F HA 0.616 5.143 4.527 -0.001 0.000 0.346 78 F C -0.194 175.403 175.800 -0.338 0.000 1.120 78 F CA -1.064 56.775 58.000 -0.268 0.000 1.033 78 F CB 1.858 40.740 39.000 -0.195 0.000 1.126 78 F HN 0.354 nan 8.300 nan 0.000 0.462 79 V N 3.498 123.157 119.914 -0.426 0.000 2.409 79 V HA 0.307 4.427 4.120 -0.001 0.000 0.291 79 V C -0.149 175.619 176.094 -0.543 0.000 1.020 79 V CA -1.256 60.680 62.300 -0.606 0.000 0.848 79 V CB 1.558 32.691 31.823 -1.149 0.000 0.990 79 V HN 0.641 nan 8.190 nan 0.000 0.430 80 K N 5.346 125.568 120.400 -0.297 0.000 2.312 80 K HA 0.483 4.803 4.320 -0.001 0.000 0.287 80 K C -0.074 176.429 176.600 -0.162 0.000 1.062 80 K CA -0.396 55.769 56.287 -0.205 0.000 0.934 80 K CB 0.568 32.992 32.500 -0.126 0.000 1.027 80 K HN 0.647 nan 8.250 nan 0.000 0.478 81 M N 3.288 122.825 119.600 -0.104 0.000 2.239 81 M HA -0.038 4.441 4.480 -0.001 0.000 0.348 81 M C 1.500 177.791 176.300 -0.014 0.000 1.239 81 M CA 0.036 55.332 55.300 -0.006 0.000 1.114 81 M CB 1.170 33.813 32.600 0.071 0.000 1.641 81 M HN 0.821 nan 8.290 nan 0.000 0.453 82 S N 0.271 115.970 115.700 -0.001 0.000 2.406 82 S HA -0.020 4.449 4.470 -0.001 0.000 0.228 82 S C 0.885 175.481 174.600 -0.007 0.000 1.020 82 S CA 0.364 58.559 58.200 -0.010 0.000 0.965 82 S CB 0.079 63.275 63.200 -0.006 0.000 0.798 82 S HN 0.653 nan 8.310 nan 0.000 0.488 83 S N 1.551 117.251 115.700 -0.001 0.000 2.596 83 S HA 0.627 5.096 4.470 -0.001 0.000 0.318 83 S C -0.348 174.246 174.600 -0.010 0.000 1.097 83 S CA -0.711 57.483 58.200 -0.008 0.000 1.080 83 S CB 1.217 64.409 63.200 -0.013 0.000 0.991 83 S HN 0.658 nan 8.310 nan 0.000 0.471 84 S N 3.151 118.843 115.700 -0.013 0.000 2.681 84 S HA 0.867 5.337 4.470 -0.001 0.000 0.299 84 S C 0.145 174.732 174.600 -0.023 0.000 1.113 84 S CA -0.471 57.721 58.200 -0.013 0.000 1.013 84 S CB 1.471 64.668 63.200 -0.005 0.000 1.076 84 S HN 0.786 nan 8.310 nan 0.000 0.534 85 T N -1.322 113.217 114.554 -0.026 0.000 2.883 85 T HA 0.413 4.762 4.350 -0.001 0.000 0.284 85 T C 1.140 175.848 174.700 0.014 0.000 1.041 85 T CA -0.575 61.511 62.100 -0.023 0.000 1.007 85 T CB 0.707 69.537 68.868 -0.064 0.000 1.220 85 T HN 0.722 nan 8.240 nan 0.000 0.552 86 N N 1.145 119.863 118.700 0.030 0.000 2.443 86 N HA -0.150 4.590 4.740 -0.001 0.000 0.184 86 N C 0.583 176.144 175.510 0.085 0.000 1.037 86 N CA 1.337 54.418 53.050 0.053 0.000 0.896 86 N CB -0.572 37.947 38.487 0.053 0.000 0.959 86 N HN 0.777 nan 8.380 nan 0.000 0.442 87 N N -0.372 118.391 118.700 0.105 0.000 2.299 87 N HA 0.302 5.041 4.740 -0.001 0.000 0.246 87 N C -0.832 174.790 175.510 0.187 0.000 1.254 87 N CA -0.492 52.659 53.050 0.168 0.000 0.879 87 N CB 0.728 39.350 38.487 0.226 0.000 1.214 87 N HN 0.311 nan 8.380 nan 0.000 0.510 88 A N 0.602 123.482 122.820 0.100 0.000 2.509 88 A HA 0.488 4.807 4.320 -0.001 0.000 0.282 88 A C -1.079 176.529 177.584 0.041 0.000 1.054 88 A CA -0.551 51.540 52.037 0.091 0.000 0.820 88 A CB 0.631 19.640 19.000 0.016 0.000 1.333 88 A HN 0.222 nan 8.150 nan 0.000 0.409 89 D N 0.279 120.680 120.400 0.002 0.000 2.510 89 D HA 0.262 4.901 4.640 -0.001 0.000 0.234 89 D C 0.187 176.428 176.300 -0.100 0.000 1.178 89 D CA 0.566 54.548 54.000 -0.030 0.000 0.816 89 D CB 0.592 41.377 40.800 -0.026 0.000 1.143 89 D HN 0.296 nan 8.370 nan 0.000 0.526 90 T N -0.258 114.172 114.554 -0.207 0.000 2.894 90 T HA 0.541 4.890 4.350 -0.001 0.000 0.309 90 T C -1.668 172.829 174.700 -0.339 0.000 1.208 90 T CA -0.869 61.015 62.100 -0.361 0.000 1.016 90 T CB 1.829 70.345 68.868 -0.585 0.000 1.192 90 T HN 0.185 nan 8.240 nan 0.000 0.491 91 Y N 0.366 120.520 120.300 -0.244 0.000 2.504 91 Y HA 0.819 5.368 4.550 -0.002 0.000 0.344 91 Y C -1.537 174.322 175.900 -0.067 0.000 1.023 91 Y CA -1.840 56.148 58.100 -0.187 0.000 1.020 91 Y CB 0.794 38.901 38.460 -0.587 0.000 1.282 91 Y HN 0.600 nan 8.280 nan 0.000 0.454 92 L N 3.470 124.851 121.223 0.263 0.000 2.290 92 L HA 0.490 4.830 4.340 -0.001 0.000 0.284 92 L C -0.271 176.544 176.870 -0.091 0.000 1.078 92 L CA -0.117 54.640 54.840 -0.138 0.000 0.815 92 L CB 1.058 43.000 42.059 -0.194 0.000 1.162 92 L HN 0.886 nan 8.230 nan 0.000 0.435 93 E N 5.750 125.790 120.200 -0.265 0.000 2.145 93 E HA 0.386 4.735 4.350 -0.001 0.000 0.270 93 E C -1.250 175.081 176.600 -0.448 0.000 0.906 93 E CA -0.607 55.664 56.400 -0.215 0.000 0.761 93 E CB 1.067 30.719 29.700 -0.080 0.000 1.116 93 E HN 0.726 nan 8.360 nan 0.000 0.408 94 I N 3.808 124.103 120.570 -0.458 0.000 2.359 94 I HA 0.213 4.382 4.170 -0.001 0.000 0.294 94 I C 0.089 175.877 176.117 -0.550 0.000 0.987 94 I CA -0.338 60.580 61.300 -0.637 0.000 1.225 94 I CB 1.572 39.144 38.000 -0.713 0.000 1.366 94 I HN 0.523 nan 8.210 nan 0.000 0.466 95 S N 5.392 120.725 115.700 -0.612 0.000 2.667 95 S HA 0.757 5.226 4.470 -0.001 0.000 0.292 95 S C -0.991 173.198 174.600 -0.684 0.000 1.126 95 S CA -0.738 57.182 58.200 -0.468 0.000 0.881 95 S CB 1.934 64.991 63.200 -0.238 0.000 1.132 95 S HN 0.292 nan 8.310 nan 0.000 0.492 96 F N 0.464 120.359 119.950 -0.092 0.000 2.540 96 F HA 0.464 4.990 4.527 -0.002 0.000 0.317 96 F C 1.734 177.503 175.800 -0.051 0.000 1.104 96 F CA -0.706 57.255 58.000 -0.065 0.000 0.913 96 F CB 2.214 41.177 39.000 -0.062 0.000 1.170 96 F HN 0.865 nan 8.300 nan 0.000 0.450 97 T N -0.965 113.659 114.554 0.116 0.000 2.904 97 T HA 0.445 4.794 4.350 -0.001 0.000 0.267 97 T C 0.750 175.491 174.700 0.069 0.000 1.059 97 T CA 0.795 62.932 62.100 0.062 0.000 1.137 97 T CB -0.187 68.703 68.868 0.037 0.000 0.879 97 T HN 0.921 nan 8.240 nan 0.000 0.467 98 G N -1.584 107.272 108.800 0.093 0.000 2.441 98 G HA2 0.574 4.533 3.960 -0.001 0.000 0.294 98 G HA3 0.574 4.533 3.960 -0.001 0.000 0.294 98 G C -0.416 174.492 174.900 0.014 0.000 1.393 98 G CA -0.163 44.962 45.100 0.042 0.000 0.796 98 G HN 1.253 nan 8.290 nan 0.000 0.494 99 G N -2.123 106.659 108.800 -0.030 0.000 2.428 99 G HA2 0.521 4.481 3.960 -0.001 0.000 0.681 99 G HA3 0.521 4.481 3.960 -0.001 0.000 0.681 99 G C -0.667 174.172 174.900 -0.102 0.000 1.340 99 G CA 0.609 45.668 45.100 -0.069 0.000 0.915 99 G HN 1.823 nan 8.290 nan 0.000 0.645 100 T N -0.388 114.103 114.554 -0.105 0.000 2.886 100 T HA 0.595 4.944 4.350 -0.001 0.000 0.292 100 T C -1.034 173.593 174.700 -0.123 0.000 1.012 100 T CA -0.498 61.539 62.100 -0.105 0.000 0.982 100 T CB 1.306 70.133 68.868 -0.069 0.000 1.018 100 T HN 1.284 nan 8.240 nan 0.000 0.451 101 L N 5.199 126.342 121.223 -0.134 0.000 2.264 101 L HA 0.505 4.844 4.340 -0.001 0.000 0.287 101 L C 0.331 177.149 176.870 -0.087 0.000 1.039 101 L CA -0.090 54.673 54.840 -0.129 0.000 0.829 101 L CB 0.659 42.623 42.059 -0.159 0.000 1.211 101 L HN 0.715 nan 8.230 nan 0.000 0.427 102 E N 5.501 125.657 120.200 -0.073 0.000 2.392 102 E HA 0.195 4.545 4.350 -0.001 0.000 0.259 102 E C -2.246 174.330 176.600 -0.040 0.000 1.108 102 E CA -1.763 54.607 56.400 -0.050 0.000 0.916 102 E CB 0.171 29.846 29.700 -0.043 0.000 0.989 102 E HN 0.434 nan 8.360 nan 0.000 0.432 103 P HA -0.067 nan 4.420 nan 0.000 0.264 103 P C 0.523 177.817 177.300 -0.010 0.000 1.183 103 P CA 1.162 64.252 63.100 -0.016 0.000 0.763 103 P CB 0.410 32.104 31.700 -0.010 0.000 0.807 104 G N 1.747 110.546 108.800 -0.001 0.000 2.267 104 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.257 104 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.257 104 G C 0.479 175.394 174.900 0.024 0.000 0.998 104 G CA 0.111 45.219 45.100 0.013 0.000 0.620 104 G HN 0.857 nan 8.290 nan 0.000 0.529 105 A N 1.173 123.990 122.820 -0.005 0.000 2.304 105 A HA 0.741 5.061 4.320 -0.001 0.000 0.271 105 A C 0.320 177.904 177.584 -0.001 0.000 1.091 105 A CA 0.432 52.449 52.037 -0.035 0.000 0.812 105 A CB 0.345 19.295 19.000 -0.083 0.000 1.056 105 A HN 1.500 nan 8.150 nan 0.000 0.489 106 H N -1.106 117.918 119.070 -0.078 0.000 2.928 106 H HA 0.698 5.253 4.556 -0.001 0.000 0.371 106 H C -1.959 173.305 175.328 -0.106 0.000 1.186 106 H CA -0.857 55.130 56.048 -0.101 0.000 1.134 106 H CB 1.141 30.839 29.762 -0.106 0.000 1.824 106 H HN 0.680 nan 8.280 nan 0.000 0.554 107 V N 1.970 121.874 119.914 -0.018 0.000 2.459 107 V HA 0.296 4.415 4.120 -0.001 0.000 0.295 107 V C -0.795 175.347 176.094 0.081 0.000 1.029 107 V CA -0.420 61.843 62.300 -0.060 0.000 0.874 107 V CB 1.656 33.410 31.823 -0.115 0.000 0.985 107 V HN 0.863 nan 8.190 nan 0.000 0.438 108 Q N 5.753 125.599 119.800 0.076 0.000 2.293 108 Q HA 0.635 4.974 4.340 -0.001 0.000 0.261 108 Q C -1.219 174.879 176.000 0.163 0.000 0.960 108 Q CA -0.391 55.504 55.803 0.154 0.000 0.882 108 Q CB 2.308 31.191 28.738 0.242 0.000 1.275 108 Q HN 0.754 nan 8.270 nan 0.000 0.445 109 I N 2.594 123.328 120.570 0.272 0.000 2.439 109 I HA 0.211 4.381 4.170 -0.001 0.000 0.285 109 I C -0.587 175.722 176.117 0.320 0.000 1.021 109 I CA -0.509 60.958 61.300 0.278 0.000 1.091 109 I CB 1.739 39.931 38.000 0.320 0.000 1.242 109 I HN 0.385 nan 8.210 nan 0.000 0.439 110 Q N 5.219 125.162 119.800 0.238 0.000 2.430 110 Q HA 0.519 4.858 4.340 -0.001 0.000 0.245 110 Q C 0.163 176.248 176.000 0.142 0.000 1.021 110 Q CA -0.461 55.448 55.803 0.177 0.000 0.867 110 Q CB 2.090 30.938 28.738 0.183 0.000 1.210 110 Q HN 0.845 nan 8.270 nan 0.000 0.487 111 G N 1.904 110.803 108.800 0.164 0.000 2.597 111 G HA2 0.779 4.738 3.960 -0.001 0.000 0.317 111 G HA3 0.779 4.738 3.960 -0.001 0.000 0.317 111 G C -1.026 173.898 174.900 0.040 0.000 1.230 111 G CA -0.566 44.606 45.100 0.120 0.000 0.996 111 G HN 0.514 nan 8.290 nan 0.000 0.490 112 R N -0.970 119.521 120.500 -0.014 0.000 2.644 112 R HA 0.488 4.827 4.340 -0.001 0.000 0.257 112 R C -2.007 174.483 176.300 0.316 0.000 1.082 112 R CA -0.723 55.419 56.100 0.069 0.000 0.927 112 R CB 1.218 31.567 30.300 0.082 0.000 1.258 112 R HN 0.781 nan 8.270 nan 0.000 0.459 113 F N 0.768 120.880 119.950 0.269 0.000 2.645 113 F HA 0.955 5.482 4.527 -0.001 0.000 0.310 113 F C -1.529 174.410 175.800 0.233 0.000 1.102 113 F CA -0.565 57.629 58.000 0.323 0.000 0.952 113 F CB 1.775 41.064 39.000 0.481 0.000 1.326 113 F HN 0.737 nan 8.300 nan 0.000 0.456 114 A N 1.487 124.540 122.820 0.388 0.000 2.609 114 A HA 0.694 5.013 4.320 -0.001 0.000 0.291 114 A C -1.501 176.009 177.584 -0.124 0.000 1.096 114 A CA -1.301 50.794 52.037 0.097 0.000 0.684 114 A CB 1.542 20.209 19.000 -0.555 0.000 1.282 114 A HN 0.814 nan 8.150 nan 0.000 0.412 115 K N 0.594 120.847 120.400 -0.246 0.000 2.202 115 K HA 0.175 4.494 4.320 -0.001 0.000 0.264 115 K C 0.187 176.516 176.600 -0.452 0.000 1.010 115 K CA -0.532 55.564 56.287 -0.318 0.000 0.940 115 K CB 0.434 32.730 32.500 -0.339 0.000 0.983 115 K HN 0.577 nan 8.250 nan 0.000 0.475 116 N N 1.759 120.289 118.700 -0.284 0.000 2.573 116 N HA -0.127 4.613 4.740 -0.001 0.000 0.187 116 N C 0.277 175.739 175.510 -0.080 0.000 1.107 116 N CA 0.920 53.860 53.050 -0.185 0.000 0.918 116 N CB -0.019 38.422 38.487 -0.076 0.000 0.966 116 N HN 0.573 nan 8.380 nan 0.000 0.448 117 D N -2.262 118.084 120.400 -0.091 0.000 2.431 117 D HA -0.046 4.593 4.640 -0.001 0.000 0.213 117 D C -0.219 176.192 176.300 0.185 0.000 1.130 117 D CA -0.553 53.490 54.000 0.071 0.000 0.834 117 D CB -0.646 40.171 40.800 0.028 0.000 0.985 117 D HN 0.093 nan 8.370 nan 0.000 0.504 118 W N 1.813 123.128 121.300 0.026 0.000 4.849 118 W HA -0.254 4.405 4.660 -0.001 0.000 0.358 118 W C 0.344 176.852 176.519 -0.019 0.000 1.331 118 W CA 0.594 57.954 57.345 0.026 0.000 0.844 118 W CB -2.564 26.916 29.460 0.035 0.000 2.434 118 W HN 0.123 nan 8.180 nan 0.000 1.458 119 S N -0.165 115.541 115.700 0.010 0.000 2.614 119 S HA 0.459 4.928 4.470 -0.001 0.000 0.265 119 S C 0.592 175.120 174.600 -0.120 0.000 1.303 119 S CA -0.868 57.309 58.200 -0.038 0.000 1.000 119 S CB 1.124 64.275 63.200 -0.083 0.000 0.935 119 S HN 0.155 nan 8.310 nan 0.000 0.551 120 N N 0.452 119.108 118.700 -0.074 0.000 2.503 120 N HA 0.361 5.101 4.740 -0.001 0.000 0.267 120 N C -1.156 174.274 175.510 -0.134 0.000 1.214 120 N CA 0.128 53.151 53.050 -0.045 0.000 0.959 120 N CB 0.055 38.557 38.487 0.025 0.000 1.142 120 N HN 0.638 nan 8.380 nan 0.000 0.455 121 Y N -0.811 119.521 120.300 0.054 0.000 2.587 121 Y HA 0.390 4.939 4.550 -0.001 0.000 0.337 121 Y C 0.409 176.332 175.900 0.039 0.000 1.065 121 Y CA -0.619 57.523 58.100 0.069 0.000 1.126 121 Y CB 1.773 40.277 38.460 0.073 0.000 1.279 121 Y HN 0.219 nan 8.280 nan 0.000 0.489 122 T N 1.628 116.330 114.554 0.247 0.000 2.815 122 T HA 0.200 4.550 4.350 -0.001 0.000 0.289 122 T C 0.306 175.045 174.700 0.064 0.000 1.000 122 T CA -0.689 61.477 62.100 0.110 0.000 0.958 122 T CB 1.122 70.046 68.868 0.092 0.000 0.944 122 T HN 0.634 nan 8.240 nan 0.000 0.442 123 Q N 1.143 120.882 119.800 -0.102 0.000 2.424 123 Q HA -0.011 4.328 4.340 -0.001 0.000 0.204 123 Q C 2.037 177.843 176.000 -0.322 0.000 0.933 123 Q CA 0.457 56.063 55.803 -0.328 0.000 0.929 123 Q CB 0.173 28.424 28.738 -0.812 0.000 1.037 123 Q HN 0.768 nan 8.270 nan 0.000 0.511 124 S N 1.583 117.193 115.700 -0.149 0.000 2.555 124 S HA -0.062 4.407 4.470 -0.001 0.000 0.230 124 S C 0.980 175.618 174.600 0.062 0.000 0.978 124 S CA 0.742 58.921 58.200 -0.036 0.000 0.934 124 S CB -0.177 63.023 63.200 0.000 0.000 0.766 124 S HN 0.407 nan 8.310 nan 0.000 0.533 125 N N 0.603 119.356 118.700 0.087 0.000 2.416 125 N HA 0.253 4.992 4.740 -0.001 0.000 0.267 125 N C -1.725 173.907 175.510 0.203 0.000 1.294 125 N CA -0.560 52.573 53.050 0.139 0.000 0.891 125 N CB -0.044 38.515 38.487 0.121 0.000 1.238 125 N HN 0.057 nan 8.380 nan 0.000 0.508 126 D N 0.320 120.862 120.400 0.238 0.000 2.344 126 D HA 0.089 4.728 4.640 -0.001 0.000 0.239 126 D C 0.572 177.087 176.300 0.358 0.000 1.064 126 D CA -0.633 53.569 54.000 0.337 0.000 0.829 126 D CB 1.330 42.357 40.800 0.379 0.000 1.129 126 D HN 0.019 nan 8.370 nan 0.000 0.506 127 Y N 2.305 122.731 120.300 0.210 0.000 2.114 127 Y HA -0.281 4.269 4.550 -0.001 0.000 0.282 127 Y C 1.766 177.793 175.900 0.212 0.000 1.165 127 Y CA 1.853 60.051 58.100 0.164 0.000 1.148 127 Y CB 0.169 38.677 38.460 0.079 0.000 0.972 127 Y HN 0.275 nan 8.280 nan 0.000 0.504 128 S N -0.154 115.636 115.700 0.151 0.000 2.593 128 S HA 0.015 4.484 4.470 -0.001 0.000 0.217 128 S C 0.057 174.906 174.600 0.415 0.000 0.966 128 S CA -0.385 57.851 58.200 0.060 0.000 0.914 128 S CB -0.676 62.243 63.200 -0.468 0.000 0.776 128 S HN 0.322 nan 8.310 nan 0.000 0.523 129 F N 3.364 123.486 119.950 0.286 0.000 2.602 129 F HA 0.311 4.837 4.527 -0.001 0.000 0.385 129 F C 0.263 176.184 175.800 0.201 0.000 1.063 129 F CA -0.081 58.143 58.000 0.373 0.000 1.233 129 F CB 0.350 39.507 39.000 0.263 0.000 1.067 129 F HN -0.205 nan 8.300 nan 0.000 0.564 130 K N 4.511 124.548 120.400 -0.605 0.000 2.764 130 K HA 0.205 4.524 4.320 -0.001 0.000 0.239 130 K C -1.068 175.025 176.600 -0.846 0.000 1.048 130 K CA -0.279 55.508 56.287 -0.833 0.000 1.057 130 K CB 1.200 33.088 32.500 -1.019 0.000 1.251 130 K HN 0.495 nan 8.250 nan 0.000 0.524 131 S N 2.347 117.493 115.700 -0.923 0.000 2.499 131 S HA 0.823 5.292 4.470 -0.001 0.000 0.275 131 S C -0.690 173.714 174.600 -0.327 0.000 1.257 131 S CA 0.306 58.179 58.200 -0.544 0.000 1.050 131 S CB 0.272 63.288 63.200 -0.306 0.000 0.937 131 S HN 0.677 nan 8.310 nan 0.000 0.490 132 A N 3.051 125.726 122.820 -0.242 0.000 2.586 132 A HA 0.619 4.939 4.320 -0.001 0.000 0.290 132 A C 0.599 177.986 177.584 -0.329 0.000 1.086 132 A CA -0.078 51.800 52.037 -0.265 0.000 0.665 132 A CB 0.339 19.156 19.000 -0.305 0.000 1.279 132 A HN 1.105 nan 8.150 nan 0.000 0.423 133 S N -0.747 114.730 115.700 -0.373 0.000 2.501 133 S HA 0.257 4.726 4.470 -0.001 0.000 0.220 133 S C 0.585 174.724 174.600 -0.769 0.000 0.997 133 S CA 0.818 58.770 58.200 -0.412 0.000 0.919 133 S CB -0.041 63.007 63.200 -0.253 0.000 0.778 133 S HN 0.676 nan 8.310 nan 0.000 0.523 134 Q N -0.936 118.281 119.800 -0.971 0.000 2.648 134 Q HA 0.460 4.799 4.340 -0.001 0.000 0.300 134 Q C -1.552 173.839 176.000 -1.015 0.000 0.954 134 Q CA -1.031 54.048 55.803 -1.207 0.000 0.757 134 Q CB 1.080 29.512 28.738 -0.511 0.000 1.482 134 Q HN 0.316 nan 8.270 nan 0.000 0.437 135 F N 1.409 121.126 119.950 -0.389 0.000 2.608 135 F HA 0.186 4.712 4.527 -0.001 0.000 0.380 135 F C 0.577 176.348 175.800 -0.048 0.000 1.083 135 F CA -0.161 57.833 58.000 -0.010 0.000 1.266 135 F CB 0.117 39.162 39.000 0.075 0.000 1.076 135 F HN 0.167 nan 8.300 nan 0.000 0.574 136 V N 0.084 120.113 119.914 0.192 0.000 2.914 136 V HA 0.504 4.624 4.120 -0.001 0.000 0.314 136 V C -0.426 175.830 176.094 0.271 0.000 1.084 136 V CA -1.355 61.033 62.300 0.147 0.000 0.963 136 V CB 1.746 33.593 31.823 0.040 0.000 1.025 136 V HN 0.699 nan 8.190 nan 0.000 0.432 137 E N 3.091 123.451 120.200 0.266 0.000 2.328 137 E HA 0.149 4.498 4.350 -0.001 0.000 0.265 137 E C -1.154 175.770 176.600 0.539 0.000 1.057 137 E CA -0.140 56.490 56.400 0.384 0.000 0.916 137 E CB 0.515 30.415 29.700 0.334 0.000 0.993 137 E HN 0.774 nan 8.360 nan 0.000 0.446 138 W N 5.945 127.466 121.300 0.368 0.000 2.900 138 W HA 0.137 4.796 4.660 -0.001 0.000 0.336 138 W C -0.762 175.986 176.519 0.382 0.000 1.064 138 W CA -0.880 56.641 57.345 0.293 0.000 1.237 138 W CB 1.300 30.928 29.460 0.281 0.000 1.391 138 W HN 0.596 nan 8.180 nan 0.000 0.468 139 D N 1.994 122.321 120.400 -0.122 0.000 2.368 139 D HA -0.040 4.600 4.640 -0.001 0.000 0.218 139 D C 0.629 176.568 176.300 -0.602 0.000 1.112 139 D CA 0.244 54.058 54.000 -0.310 0.000 0.834 139 D CB 0.275 40.846 40.800 -0.382 0.000 0.953 139 D HN 0.542 nan 8.370 nan 0.000 0.505 140 Q N 0.403 119.416 119.800 -1.311 0.000 2.222 140 Q HA 0.187 4.526 4.340 -0.001 0.000 0.206 140 Q C 0.090 175.807 176.000 -0.471 0.000 0.877 140 Q CA -0.128 54.993 55.803 -1.137 0.000 0.958 140 Q CB 1.325 28.990 28.738 -1.788 0.000 1.075 140 Q HN 0.325 nan 8.270 nan 0.000 0.483 141 V N -2.154 117.607 119.914 -0.255 0.000 2.680 141 V HA 0.721 4.840 4.120 -0.001 0.000 0.309 141 V C -0.145 176.111 176.094 0.270 0.000 1.052 141 V CA -0.839 61.519 62.300 0.097 0.000 0.908 141 V CB 1.659 33.473 31.823 -0.014 0.000 1.001 141 V HN 0.130 nan 8.190 nan 0.000 0.431 142 T N 0.952 115.701 114.554 0.325 0.000 2.912 142 T HA 0.925 5.274 4.350 -0.001 0.000 0.288 142 T C -0.216 174.566 174.700 0.137 0.000 1.030 142 T CA -0.240 61.980 62.100 0.200 0.000 1.020 142 T CB 1.802 70.742 68.868 0.121 0.000 1.056 142 T HN 1.891 nan 8.240 nan 0.000 0.480 143 A N 1.647 124.418 122.820 -0.082 0.000 2.393 143 A HA 0.744 5.064 4.320 -0.001 0.000 0.306 143 A C -1.775 175.622 177.584 -0.311 0.000 1.050 143 A CA -0.931 51.087 52.037 -0.031 0.000 0.724 143 A CB 0.955 19.994 19.000 0.066 0.000 1.248 143 A HN 0.794 nan 8.150 nan 0.000 0.424 144 Y N 1.056 121.386 120.300 0.049 0.000 2.425 144 Y HA 0.645 5.194 4.550 -0.001 0.000 0.344 144 Y C -0.516 175.399 175.900 0.025 0.000 0.969 144 Y CA -1.149 56.970 58.100 0.032 0.000 1.052 144 Y CB 2.063 40.524 38.460 0.003 0.000 1.215 144 Y HN 0.517 nan 8.280 nan 0.000 0.451 145 L N 4.948 126.256 121.223 0.142 0.000 2.319 145 L HA 0.505 4.844 4.340 -0.001 0.000 0.281 145 L C -0.187 176.729 176.870 0.077 0.000 1.005 145 L CA -0.483 54.408 54.840 0.085 0.000 0.828 145 L CB 0.486 42.574 42.059 0.048 0.000 1.227 145 L HN 0.797 nan 8.230 nan 0.000 0.415 146 N N 4.052 122.789 118.700 0.063 0.000 2.754 146 N HA -0.207 4.532 4.740 -0.001 0.000 0.248 146 N C 0.946 176.489 175.510 0.055 0.000 1.093 146 N CA 0.987 54.064 53.050 0.045 0.000 0.699 146 N CB -1.135 37.370 38.487 0.031 0.000 1.016 146 N HN 1.160 nan 8.380 nan 0.000 0.552 147 G N -2.111 106.736 108.800 0.078 0.000 2.168 147 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.263 147 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.263 147 G C 0.049 175.028 174.900 0.131 0.000 0.977 147 G CA 0.549 45.692 45.100 0.072 0.000 0.659 147 G HN 0.479 nan 8.290 nan 0.000 0.533 148 V N 0.949 120.957 119.914 0.156 0.000 2.513 148 V HA 0.639 4.758 4.120 -0.001 0.000 0.299 148 V C 0.562 176.750 176.094 0.156 0.000 1.035 148 V CA -0.918 61.466 62.300 0.140 0.000 0.889 148 V CB 1.791 33.655 31.823 0.068 0.000 0.988 148 V HN 0.450 nan 8.190 nan 0.000 0.440 149 L N 6.335 127.622 121.223 0.106 0.000 2.433 149 L HA 0.243 4.583 4.340 -0.001 0.000 0.275 149 L C 0.834 177.621 176.870 -0.137 0.000 1.128 149 L CA 0.695 55.419 54.840 -0.193 0.000 0.875 149 L CB 1.075 43.042 42.059 -0.153 0.000 1.171 149 L HN 0.638 nan 8.230 nan 0.000 0.463 150 V N 3.024 122.850 119.914 -0.146 0.000 3.556 150 V HA 0.366 4.485 4.120 -0.001 0.000 0.287 150 V C -0.054 176.088 176.094 0.079 0.000 1.422 150 V CA -0.494 61.797 62.300 -0.016 0.000 1.038 150 V CB -0.081 31.765 31.823 0.039 0.000 0.850 150 V HN 0.801 nan 8.190 nan 0.000 0.437 151 W N 0.575 121.759 121.300 -0.194 0.000 3.372 151 W HA 0.571 5.230 4.660 -0.001 0.000 0.315 151 W C 0.051 176.474 176.519 -0.160 0.000 1.223 151 W CA 0.163 57.429 57.345 -0.132 0.000 1.202 151 W CB 1.746 31.165 29.460 -0.068 0.000 1.367 151 W HN 0.659 nan 8.180 nan 0.000 0.531 152 G N 3.464 111.889 108.800 -0.626 0.000 2.781 152 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.683 152 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.683 152 G C -1.389 173.357 174.900 -0.257 0.000 1.390 152 G CA -0.782 44.092 45.100 -0.377 0.000 0.850 152 G HN 0.468 nan 8.290 nan 0.000 0.557 153 K N 0.946 121.223 120.400 -0.204 0.000 2.235 153 K HA 0.396 4.715 4.320 -0.001 0.000 0.266 153 K C 0.174 176.707 176.600 -0.112 0.000 0.980 153 K CA -0.568 55.630 56.287 -0.148 0.000 0.849 153 K CB 1.976 34.398 32.500 -0.130 0.000 1.098 153 K HN 0.599 nan 8.250 nan 0.000 0.445 154 E N 3.717 123.806 120.200 -0.185 0.000 2.343 154 E HA 0.155 4.505 4.350 -0.001 0.000 0.269 154 E C -1.877 174.395 176.600 -0.547 0.000 1.047 154 E CA -1.725 54.443 56.400 -0.386 0.000 0.874 154 E CB 0.507 30.072 29.700 -0.226 0.000 1.033 154 E HN 0.381 nan 8.360 nan 0.000 0.409 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 62.531 63.100 -0.949 0.000 0.800 155 P CB 0.000 30.884 31.700 -1.360 0.000 0.726