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 3fo9_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSSYGN TFLNWYLQKS GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ GTHVPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.579 176.600 -0.036 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 1 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 2 L N 2.067 123.271 121.223 -0.031 0.000 2.325 2 L HA 0.285 4.625 4.340 -0.000 0.000 0.284 2 L C -0.710 176.165 176.870 0.009 0.000 1.089 2 L CA -0.538 54.292 54.840 -0.018 0.000 0.836 2 L CB 0.844 42.906 42.059 0.004 0.000 1.184 2 L HN 0.324 nan 8.230 nan 0.000 0.444 3 V N 6.517 126.440 119.914 0.016 0.000 2.461 3 V HA 0.264 4.383 4.120 -0.000 0.000 0.275 3 V C 0.392 176.512 176.094 0.043 0.000 1.047 3 V CA -0.360 61.960 62.300 0.032 0.000 0.955 3 V CB 1.270 33.113 31.823 0.033 0.000 0.988 3 V HN 0.636 nan 8.190 nan 0.000 0.471 4 M N 4.058 123.688 119.600 0.051 0.000 2.101 4 M HA 0.354 4.834 4.480 -0.000 0.000 0.340 4 M C -0.136 176.214 176.300 0.084 0.000 1.057 4 M CA -0.169 55.164 55.300 0.055 0.000 0.984 4 M CB 1.037 33.650 32.600 0.021 0.000 1.560 4 M HN 0.497 nan 8.290 nan 0.000 0.435 5 T N 3.376 117.986 114.554 0.094 0.000 2.853 5 T HA 0.355 4.705 4.350 -0.000 0.000 0.317 5 T C -0.050 174.725 174.700 0.126 0.000 1.059 5 T CA -0.385 61.775 62.100 0.101 0.000 0.954 5 T CB 0.862 69.782 68.868 0.086 0.000 0.994 5 T HN 0.564 nan 8.240 nan 0.000 0.479 6 Q N 2.863 122.747 119.800 0.140 0.000 2.256 6 Q HA 0.604 4.944 4.340 -0.000 0.000 0.257 6 Q C -0.646 175.443 176.000 0.148 0.000 0.936 6 Q CA -0.639 55.269 55.803 0.176 0.000 0.903 6 Q CB 0.933 29.795 28.738 0.207 0.000 1.263 6 Q HN 0.739 nan 8.270 nan 0.000 0.440 7 T N 1.402 116.047 114.554 0.151 0.000 2.933 7 T HA 0.651 5.001 4.350 -0.000 0.000 0.305 7 T C -2.815 171.944 174.700 0.097 0.000 1.092 7 T CA -1.609 60.555 62.100 0.107 0.000 1.008 7 T CB 1.786 70.706 68.868 0.086 0.000 1.102 7 T HN 0.423 nan 8.240 nan 0.000 0.469 8 P HA 0.446 nan 4.420 nan 0.000 0.281 8 P C 0.865 178.200 177.300 0.059 0.000 1.281 8 P CA -0.934 62.199 63.100 0.055 0.000 0.811 8 P CB 1.298 33.020 31.700 0.036 0.000 1.154 9 L N -0.578 120.673 121.223 0.048 0.000 2.056 9 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 9 L C 1.355 178.248 176.870 0.037 0.000 1.078 9 L CA 1.649 56.514 54.840 0.042 0.000 0.749 9 L CB -0.584 41.495 42.059 0.033 0.000 0.901 9 L HN 0.506 nan 8.230 nan 0.000 0.433 10 S N -0.938 114.783 115.700 0.035 0.000 2.570 10 S HA 0.627 5.097 4.470 -0.000 0.000 0.286 10 S C -0.956 173.668 174.600 0.040 0.000 1.099 10 S CA -0.745 57.480 58.200 0.041 0.000 0.913 10 S CB 2.726 65.948 63.200 0.036 0.000 1.085 10 S HN -0.017 nan 8.310 nan 0.000 0.480 11 L N 2.418 123.670 121.223 0.049 0.000 2.485 11 L HA 0.562 4.902 4.340 -0.000 0.000 0.260 11 L C -2.872 174.028 176.870 0.050 0.000 0.998 11 L CA -2.043 52.817 54.840 0.034 0.000 0.883 11 L CB 1.519 43.581 42.059 0.006 0.000 1.196 11 L HN 0.504 nan 8.230 nan 0.000 0.443 12 P HA 0.341 nan 4.420 nan 0.000 0.282 12 P C -1.106 176.225 177.300 0.052 0.000 1.262 12 P CA -0.066 63.085 63.100 0.084 0.000 0.773 12 P CB 1.619 33.379 31.700 0.100 0.000 0.879 13 V N 2.681 122.623 119.914 0.047 0.000 2.777 13 V HA 0.213 4.333 4.120 -0.000 0.000 0.306 13 V C 0.174 176.271 176.094 0.005 0.000 1.112 13 V CA -0.584 61.722 62.300 0.011 0.000 0.917 13 V CB 2.198 34.010 31.823 -0.018 0.000 1.018 13 V HN 0.442 nan 8.190 nan 0.000 0.426 14 S N 4.092 119.788 115.700 -0.007 0.000 2.585 14 S HA 0.529 4.999 4.470 -0.000 0.000 0.273 14 S C 0.056 174.636 174.600 -0.033 0.000 1.339 14 S CA -0.509 57.679 58.200 -0.021 0.000 1.028 14 S CB 0.546 63.735 63.200 -0.018 0.000 0.906 14 S HN 0.517 nan 8.310 nan 0.000 0.528 15 L N 2.043 123.242 121.223 -0.040 0.000 2.514 15 L HA 0.240 4.580 4.340 -0.000 0.000 0.280 15 L C 1.673 178.517 176.870 -0.043 0.000 1.223 15 L CA 0.665 55.480 54.840 -0.042 0.000 0.864 15 L CB -0.448 41.586 42.059 -0.041 0.000 1.118 15 L HN 1.062 nan 8.230 nan 0.000 0.494 16 G N 1.508 110.278 108.800 -0.051 0.000 2.320 16 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 16 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 16 G C 0.255 175.118 174.900 -0.061 0.000 1.033 16 G CA 0.069 45.137 45.100 -0.053 0.000 0.620 16 G HN 0.617 nan 8.290 nan 0.000 0.517 17 D N 0.687 121.052 120.400 -0.059 0.000 2.363 17 D HA 0.477 5.117 4.640 -0.000 0.000 0.240 17 D C 0.652 176.898 176.300 -0.089 0.000 1.236 17 D CA 0.210 54.173 54.000 -0.063 0.000 0.927 17 D CB 0.497 41.267 40.800 -0.050 0.000 1.150 17 D HN 0.479 nan 8.370 nan 0.000 0.458 18 Q N -0.266 119.479 119.800 -0.091 0.000 2.245 18 Q HA 0.613 4.953 4.340 -0.000 0.000 0.256 18 Q C -1.492 174.435 176.000 -0.121 0.000 0.942 18 Q CA -0.886 54.844 55.803 -0.121 0.000 0.896 18 Q CB 1.426 30.096 28.738 -0.113 0.000 1.272 18 Q HN 0.457 nan 8.270 nan 0.000 0.442 19 A N 2.382 125.105 122.820 -0.162 0.000 2.330 19 A HA 0.607 4.927 4.320 -0.000 0.000 0.327 19 A C -0.991 176.480 177.584 -0.188 0.000 1.155 19 A CA -0.510 51.430 52.037 -0.161 0.000 0.803 19 A CB 1.879 20.766 19.000 -0.189 0.000 1.208 19 A HN 0.546 nan 8.150 nan 0.000 0.477 20 S N 1.983 117.595 115.700 -0.147 0.000 2.596 20 S HA 0.678 5.148 4.470 -0.000 0.000 0.318 20 S C -0.875 173.651 174.600 -0.123 0.000 1.097 20 S CA -0.408 57.706 58.200 -0.143 0.000 1.080 20 S CB -0.042 63.103 63.200 -0.091 0.000 0.991 20 S HN 0.510 nan 8.310 nan 0.000 0.471 21 I N 3.695 124.159 120.570 -0.175 0.000 2.433 21 I HA 0.409 4.578 4.170 -0.000 0.000 0.292 21 I C -0.213 175.927 176.117 0.039 0.000 1.001 21 I CA -0.396 60.849 61.300 -0.091 0.000 1.119 21 I CB 2.307 40.204 38.000 -0.171 0.000 1.289 21 I HN 0.469 nan 8.210 nan 0.000 0.438 22 S N 4.119 119.934 115.700 0.190 0.000 2.501 22 S HA 0.601 5.071 4.470 -0.000 0.000 0.301 22 S C -0.953 173.886 174.600 0.398 0.000 1.096 22 S CA -0.586 57.790 58.200 0.293 0.000 1.063 22 S CB 1.749 65.051 63.200 0.170 0.000 1.042 22 S HN 0.583 nan 8.310 nan 0.000 0.494 23 c N 2.171 121.038 118.600 0.445 0.000 2.482 23 c HA 0.613 5.183 4.570 -0.000 0.000 0.317 23 c C -0.001 174.267 174.090 0.297 0.000 1.197 23 c CA -0.789 55.718 56.329 0.297 0.000 1.432 23 c CB 1.167 43.750 42.510 0.122 0.000 2.062 23 c HN 0.868 nan 8.230 nan 0.000 0.471 24 R N 1.744 122.370 120.500 0.210 0.000 2.494 24 R HA 0.629 4.969 4.340 -0.000 0.000 0.305 24 R C -0.219 176.183 176.300 0.170 0.000 0.959 24 R CA -0.034 56.182 56.100 0.193 0.000 0.864 24 R CB 2.005 32.378 30.300 0.122 0.000 1.159 24 R HN 0.900 nan 8.270 nan 0.000 0.446 25 S N 0.160 115.983 115.700 0.206 0.000 2.687 25 S HA 0.158 4.628 4.470 -0.000 0.000 0.283 25 S C 0.963 175.623 174.600 0.101 0.000 1.170 25 S CA -0.713 57.574 58.200 0.145 0.000 1.008 25 S CB 1.800 65.111 63.200 0.185 0.000 1.026 25 S HN 0.643 nan 8.310 nan 0.000 0.541 26 S N 0.219 115.957 115.700 0.063 0.000 2.528 26 S HA 0.110 4.580 4.470 -0.000 0.000 0.219 26 S C 0.843 175.457 174.600 0.022 0.000 0.985 26 S CA -0.013 58.208 58.200 0.035 0.000 0.914 26 S CB -0.776 62.433 63.200 0.015 0.000 0.776 26 S HN 0.881 nan 8.310 nan 0.000 0.526 27 S N 0.481 116.091 115.700 -0.150 0.000 2.669 27 S HA 0.527 4.996 4.470 -0.000 0.000 0.270 27 S C -0.506 173.987 174.600 -0.178 0.000 1.225 27 S CA -0.867 57.236 58.200 -0.161 0.000 0.991 27 S CB -0.277 62.904 63.200 -0.031 0.000 0.987 27 S HN 0.247 nan 8.310 nan 0.000 0.552 28 Y N 1.200 121.486 120.300 -0.023 0.000 2.805 28 Y HA 0.332 4.882 4.550 -0.000 0.000 0.331 28 Y C 1.867 177.741 175.900 -0.042 0.000 1.241 28 Y CA 1.343 59.428 58.100 -0.026 0.000 1.546 28 Y CB -0.622 37.832 38.460 -0.010 0.000 1.248 28 Y HN 1.151 nan 8.280 nan 0.000 0.559 29 G N 2.593 111.455 108.800 0.103 0.000 2.155 29 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 29 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 29 G C -0.225 174.625 174.900 -0.082 0.000 0.983 29 G CA -0.054 45.060 45.100 0.023 0.000 0.676 29 G HN 0.598 nan 8.290 nan 0.000 0.528 30 N N 0.496 119.086 118.700 -0.183 0.000 2.549 30 N HA 0.441 5.181 4.740 -0.000 0.000 0.281 30 N C -1.123 174.049 175.510 -0.563 0.000 1.084 30 N CA -0.161 52.603 53.050 -0.477 0.000 0.862 30 N CB 1.797 39.967 38.487 -0.529 0.000 1.333 30 N HN 0.074 nan 8.380 nan 0.000 0.523 31 T N 2.235 116.485 114.554 -0.507 0.000 2.833 31 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 31 T C -0.141 174.340 174.700 -0.365 0.000 1.015 31 T CA -0.329 61.565 62.100 -0.343 0.000 0.963 31 T CB 0.150 68.980 68.868 -0.062 0.000 0.955 31 T HN 0.159 nan 8.240 nan 0.000 0.449 32 F N 3.571 123.459 119.950 -0.102 0.000 2.606 32 F HA 0.400 4.927 4.527 -0.000 0.000 0.347 32 F C 0.159 175.819 175.800 -0.234 0.000 1.207 32 F CA -1.071 56.846 58.000 -0.138 0.000 1.306 32 F CB -0.179 38.733 39.000 -0.145 0.000 1.657 32 F HN 0.334 nan 8.300 nan 0.000 0.606 33 L N 2.798 123.920 121.223 -0.168 0.000 2.296 33 L HA 0.519 4.859 4.340 -0.000 0.000 0.286 33 L C -0.653 176.045 176.870 -0.286 0.000 1.023 33 L CA -0.158 54.447 54.840 -0.393 0.000 0.812 33 L CB 0.550 42.102 42.059 -0.846 0.000 1.223 33 L HN 0.207 nan 8.230 nan 0.000 0.421 34 N N 3.768 122.265 118.700 -0.339 0.000 2.335 34 N HA 0.428 5.168 4.740 -0.000 0.000 0.304 34 N C -1.756 173.501 175.510 -0.422 0.000 1.135 34 N CA -0.334 52.539 53.050 -0.295 0.000 0.817 34 N CB 1.652 39.967 38.487 -0.285 0.000 1.294 34 N HN 0.508 nan 8.380 nan 0.000 0.497 35 W N 0.774 121.944 121.300 -0.216 0.000 2.702 35 W HA 0.463 5.123 4.660 0.000 0.000 0.331 35 W C -0.736 175.633 176.519 -0.250 0.000 1.049 35 W CA -0.513 56.795 57.345 -0.062 0.000 1.230 35 W CB 1.028 30.520 29.460 0.054 0.000 1.408 35 W HN 0.383 nan 8.180 nan 0.000 0.492 36 Y N 2.483 123.044 120.300 0.435 0.000 2.536 36 Y HA 0.648 5.198 4.550 -0.000 0.000 0.347 36 Y C -0.633 175.407 175.900 0.234 0.000 1.000 36 Y CA -1.385 56.883 58.100 0.280 0.000 1.051 36 Y CB 1.772 40.391 38.460 0.264 0.000 1.259 36 Y HN 0.163 nan 8.280 nan 0.000 0.468 37 L N 2.482 123.823 121.223 0.197 0.000 2.362 37 L HA 0.529 4.869 4.340 -0.000 0.000 0.275 37 L C -1.046 175.819 176.870 -0.009 0.000 0.998 37 L CA -0.602 54.146 54.840 -0.154 0.000 0.820 37 L CB 1.891 43.720 42.059 -0.384 0.000 1.270 37 L HN 0.726 nan 8.230 nan 0.000 0.415 38 Q N 4.429 124.217 119.800 -0.019 0.000 2.381 38 Q HA 0.399 4.739 4.340 -0.000 0.000 0.263 38 Q C -1.022 174.964 176.000 -0.024 0.000 1.030 38 Q CA -0.582 55.251 55.803 0.051 0.000 0.772 38 Q CB 1.016 29.883 28.738 0.216 0.000 1.232 38 Q HN 0.653 nan 8.270 nan 0.000 0.476 39 K N 1.309 121.695 120.400 -0.023 0.000 2.126 39 K HA 0.200 4.520 4.320 -0.000 0.000 0.257 39 K C -0.037 176.567 176.600 0.007 0.000 1.007 39 K CA -0.370 55.907 56.287 -0.018 0.000 0.928 39 K CB 1.184 33.678 32.500 -0.011 0.000 1.013 39 K HN 0.502 nan 8.250 nan 0.000 0.473 40 S N 0.513 116.220 115.700 0.012 0.000 2.575 40 S HA 0.122 4.592 4.470 -0.000 0.000 0.295 40 S C 1.039 175.649 174.600 0.017 0.000 1.267 40 S CA 1.059 59.272 58.200 0.022 0.000 1.074 40 S CB -0.559 62.656 63.200 0.024 0.000 0.829 40 S HN 0.829 nan 8.310 nan 0.000 0.497 41 G N 3.488 112.300 108.800 0.020 0.000 2.148 41 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 41 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 41 G C -0.072 174.832 174.900 0.007 0.000 0.981 41 G CA 0.594 45.701 45.100 0.013 0.000 0.670 41 G HN 0.753 nan 8.290 nan 0.000 0.528 42 Q N -0.439 119.365 119.800 0.007 0.000 2.496 42 Q HA 0.664 5.004 4.340 -0.000 0.000 0.286 42 Q C 0.355 176.353 176.000 -0.003 0.000 1.103 42 Q CA -0.251 55.554 55.803 0.003 0.000 0.813 42 Q CB 1.821 30.563 28.738 0.007 0.000 1.444 42 Q HN 0.555 nan 8.270 nan 0.000 0.443 43 S N 0.093 115.786 115.700 -0.011 0.000 2.617 43 S HA 0.505 4.975 4.470 -0.000 0.000 0.269 43 S C -2.486 172.105 174.600 -0.014 0.000 1.292 43 S CA -1.232 56.949 58.200 -0.032 0.000 1.010 43 S CB 0.518 63.693 63.200 -0.041 0.000 0.944 43 S HN 0.246 nan 8.310 nan 0.000 0.536 44 P HA 0.238 nan 4.420 nan 0.000 0.266 44 P C -0.768 176.589 177.300 0.095 0.000 1.195 44 P CA -0.113 62.994 63.100 0.013 0.000 0.768 44 P CB 0.304 31.894 31.700 -0.184 0.000 0.838 45 K N 2.364 122.877 120.400 0.188 0.000 2.324 45 K HA 0.385 4.705 4.320 -0.000 0.000 0.253 45 K C -0.579 176.159 176.600 0.230 0.000 0.932 45 K CA -1.133 55.264 56.287 0.184 0.000 0.799 45 K CB 1.739 34.300 32.500 0.102 0.000 1.154 45 K HN 0.323 nan 8.250 nan 0.000 0.425 46 L N 3.972 125.245 121.223 0.083 0.000 2.410 46 L HA 0.095 4.435 4.340 -0.000 0.000 0.273 46 L C 0.575 177.380 176.870 -0.109 0.000 1.144 46 L CA 0.555 55.229 54.840 -0.276 0.000 0.863 46 L CB 0.074 41.721 42.059 -0.688 0.000 1.140 46 L HN 0.698 nan 8.230 nan 0.000 0.463 47 L N 5.106 126.270 121.223 -0.098 0.000 2.435 47 L HA 0.303 4.643 4.340 -0.000 0.000 0.195 47 L C -0.094 176.837 176.870 0.101 0.000 1.072 47 L CA 0.015 54.855 54.840 -0.001 0.000 0.833 47 L CB 0.151 42.179 42.059 -0.052 0.000 1.081 47 L HN 0.429 nan 8.230 nan 0.000 0.485 48 I N 0.038 120.670 120.570 0.103 0.000 2.533 48 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 48 I C -1.018 175.169 176.117 0.118 0.000 1.056 48 I CA -0.648 60.740 61.300 0.147 0.000 1.057 48 I CB 1.615 39.768 38.000 0.254 0.000 1.240 48 I HN 0.033 nan 8.210 nan 0.000 0.423 49 Y N 2.911 123.227 120.300 0.027 0.000 2.562 49 Y HA 0.587 5.137 4.550 -0.000 0.000 0.343 49 Y C 0.363 176.288 175.900 0.041 0.000 1.025 49 Y CA -1.645 56.444 58.100 -0.018 0.000 1.082 49 Y CB 1.046 39.480 38.460 -0.044 0.000 1.264 49 Y HN 0.555 nan 8.280 nan 0.000 0.478 50 K N 2.307 122.797 120.400 0.149 0.000 3.311 50 K HA -0.240 4.080 4.320 -0.000 0.000 0.270 50 K C 0.209 176.787 176.600 -0.036 0.000 0.927 50 K CA 0.923 57.225 56.287 0.026 0.000 0.706 50 K CB -1.456 31.078 32.500 0.057 0.000 1.418 50 K HN 0.859 nan 8.250 nan 0.000 0.459 51 V N -3.799 116.124 119.914 0.016 0.000 0.473 51 V HA -0.458 3.662 4.120 -0.000 0.000 0.092 51 V C 1.253 177.437 176.094 0.149 0.000 2.433 51 V CA 2.512 64.893 62.300 0.135 0.000 3.661 51 V CB -1.438 30.506 31.823 0.201 0.000 0.941 51 V HN 0.798 nan 8.190 nan 0.000 0.987 52 S N -1.701 114.011 115.700 0.021 0.000 2.728 52 S HA 0.254 4.724 4.470 -0.000 0.000 0.257 52 S C 0.159 174.704 174.600 -0.091 0.000 1.060 52 S CA 0.066 58.268 58.200 0.003 0.000 1.126 52 S CB 0.191 63.398 63.200 0.011 0.000 1.099 52 S HN 0.651 nan 8.310 nan 0.000 0.617 53 N N 2.977 121.515 118.700 -0.270 0.000 2.411 53 N HA 0.233 4.973 4.740 -0.000 0.000 0.259 53 N C -0.452 174.862 175.510 -0.326 0.000 1.103 53 N CA -0.064 52.705 53.050 -0.468 0.000 0.954 53 N CB 0.983 38.801 38.487 -1.114 0.000 1.085 53 N HN 0.330 nan 8.380 nan 0.000 0.485 54 R N 1.834 122.295 120.500 -0.065 0.000 2.449 54 R HA 0.070 4.410 4.340 -0.000 0.000 0.296 54 R C -0.069 176.396 176.300 0.275 0.000 1.047 54 R CA -0.224 55.936 56.100 0.100 0.000 1.018 54 R CB 0.153 30.510 30.300 0.094 0.000 0.962 54 R HN 0.316 nan 8.270 nan 0.000 0.428 55 F N 2.753 122.810 119.950 0.178 0.000 2.496 55 F HA 0.055 4.582 4.527 0.000 0.000 0.344 55 F C 0.392 176.263 175.800 0.118 0.000 1.155 55 F CA -0.426 57.707 58.000 0.222 0.000 1.302 55 F CB 0.749 39.830 39.000 0.135 0.000 1.159 55 F HN 0.602 nan 8.300 nan 0.000 0.595 56 S N 3.015 118.376 115.700 -0.565 0.000 2.506 56 S HA 0.426 4.896 4.470 -0.000 0.000 0.291 56 S C 0.790 175.180 174.600 -0.350 0.000 1.230 56 S CA 0.074 58.018 58.200 -0.428 0.000 1.107 56 S CB -0.042 62.858 63.200 -0.500 0.000 0.942 56 S HN 1.713 nan 8.310 nan 0.000 0.502 57 G N 1.963 110.681 108.800 -0.136 0.000 2.231 57 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.206 57 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.206 57 G C -0.081 174.820 174.900 0.001 0.000 0.996 57 G CA -0.242 44.819 45.100 -0.064 0.000 0.645 57 G HN 1.137 nan 8.290 nan 0.000 0.498 58 V N 3.839 123.768 119.914 0.025 0.000 2.461 58 V HA 0.498 4.618 4.120 -0.000 0.000 0.275 58 V C -1.081 175.088 176.094 0.125 0.000 1.047 58 V CA -1.303 61.027 62.300 0.051 0.000 0.955 58 V CB 1.263 33.105 31.823 0.032 0.000 0.988 58 V HN 0.267 nan 8.190 nan 0.000 0.471 59 P HA 0.130 nan 4.420 nan 0.000 0.272 59 P C 0.242 177.686 177.300 0.240 0.000 1.230 59 P CA -0.271 62.959 63.100 0.216 0.000 0.788 59 P CB 0.700 32.537 31.700 0.228 0.000 0.949 60 D N 1.659 122.133 120.400 0.124 0.000 2.348 60 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 60 D C 1.201 177.519 176.300 0.030 0.000 0.970 60 D CA 0.626 54.673 54.000 0.078 0.000 0.889 60 D CB -0.285 40.537 40.800 0.037 0.000 0.912 60 D HN 0.386 nan 8.370 nan 0.000 0.524 61 R N -0.174 120.319 120.500 -0.013 0.000 2.170 61 R HA -0.078 4.262 4.340 -0.000 0.000 0.242 61 R C 0.234 176.334 176.300 -0.333 0.000 1.145 61 R CA 0.621 56.603 56.100 -0.197 0.000 0.984 61 R CB -0.456 29.661 30.300 -0.304 0.000 0.869 61 R HN 0.202 nan 8.270 nan 0.000 0.455 62 F N 1.054 120.990 119.950 -0.024 0.000 2.404 62 F HA 0.216 4.743 4.527 -0.000 0.000 0.354 62 F C 0.446 176.216 175.800 -0.051 0.000 1.122 62 F CA -0.608 57.366 58.000 -0.043 0.000 1.080 62 F CB 1.546 40.548 39.000 0.005 0.000 1.131 62 F HN -0.110 nan 8.300 nan 0.000 0.471 63 S N 1.693 117.422 115.700 0.050 0.000 2.569 63 S HA 0.959 5.429 4.470 -0.000 0.000 0.280 63 S C -0.639 173.934 174.600 -0.044 0.000 1.111 63 S CA -0.866 57.341 58.200 0.010 0.000 0.887 63 S CB 1.941 65.130 63.200 -0.018 0.000 1.095 63 S HN 0.875 nan 8.310 nan 0.000 0.476 64 G N 0.394 109.194 108.800 0.000 0.000 2.571 64 G HA2 0.719 4.679 3.960 -0.000 0.000 0.304 64 G HA3 0.719 4.679 3.960 -0.000 0.000 0.304 64 G C -0.742 174.218 174.900 0.099 0.000 1.314 64 G CA -0.472 44.650 45.100 0.036 0.000 0.975 64 G HN 1.458 nan 8.290 nan 0.000 0.485 65 S N -0.626 115.164 115.700 0.151 0.000 2.720 65 S HA 0.963 5.433 4.470 -0.000 0.000 0.287 65 S C -0.329 174.392 174.600 0.201 0.000 1.168 65 S CA -0.410 57.870 58.200 0.132 0.000 0.832 65 S CB 2.048 65.278 63.200 0.050 0.000 1.166 65 S HN 2.195 nan 8.310 nan 0.000 0.493 66 G N 0.168 109.004 108.800 0.060 0.000 2.503 66 G HA2 0.524 4.484 3.960 -0.000 0.000 0.305 66 G HA3 0.524 4.484 3.960 -0.000 0.000 0.305 66 G C -1.253 173.488 174.900 -0.266 0.000 1.575 66 G CA -0.145 44.842 45.100 -0.188 0.000 0.890 66 G HN 1.625 nan 8.290 nan 0.000 0.612 67 S N 0.764 116.235 115.700 -0.381 0.000 2.575 67 S HA 0.882 5.352 4.470 -0.000 0.000 0.278 67 S C 0.857 175.286 174.600 -0.285 0.000 1.139 67 S CA 0.418 58.473 58.200 -0.242 0.000 0.954 67 S CB 1.616 64.739 63.200 -0.129 0.000 1.054 67 S HN 2.765 nan 8.310 nan 0.000 0.483 68 G N 2.870 111.552 108.800 -0.197 0.000 2.591 68 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.298 68 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.298 68 G C 0.812 175.590 174.900 -0.205 0.000 1.195 68 G CA 1.147 46.164 45.100 -0.138 0.000 0.989 68 G HN 2.115 nan 8.290 nan 0.000 0.551 69 T N -1.684 112.794 114.554 -0.128 0.000 3.163 69 T HA 0.388 4.738 4.350 -0.000 0.000 0.252 69 T C 0.177 174.819 174.700 -0.097 0.000 1.056 69 T CA 0.972 63.066 62.100 -0.010 0.000 0.947 69 T CB 0.257 69.171 68.868 0.075 0.000 1.016 69 T HN 0.448 nan 8.240 nan 0.000 0.554 70 D N 1.166 121.340 120.400 -0.376 0.000 2.280 70 D HA 0.478 5.118 4.640 -0.000 0.000 0.236 70 D C -1.100 174.881 176.300 -0.530 0.000 1.082 70 D CA -0.241 53.607 54.000 -0.254 0.000 0.834 70 D CB 1.151 41.864 40.800 -0.145 0.000 1.100 70 D HN 0.248 nan 8.370 nan 0.000 0.486 71 F N 0.271 120.310 119.950 0.149 0.000 2.563 71 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 71 F C 0.462 176.477 175.800 0.359 0.000 1.076 71 F CA -0.612 57.533 58.000 0.242 0.000 0.921 71 F CB 2.336 41.481 39.000 0.242 0.000 1.209 71 F HN -0.082 nan 8.300 nan 0.000 0.462 72 T N 3.286 118.129 114.554 0.481 0.000 2.921 72 T HA 0.481 4.831 4.350 -0.000 0.000 0.297 72 T C -1.564 173.084 174.700 -0.086 0.000 1.013 72 T CA -0.464 61.757 62.100 0.201 0.000 0.990 72 T CB 1.716 70.624 68.868 0.065 0.000 1.023 72 T HN 0.430 nan 8.240 nan 0.000 0.447 73 L N 3.450 124.292 121.223 -0.635 0.000 2.282 73 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 73 L C -0.583 176.002 176.870 -0.475 0.000 1.033 73 L CA -0.117 54.182 54.840 -0.901 0.000 0.807 73 L CB 0.590 41.615 42.059 -1.722 0.000 1.209 73 L HN 0.480 nan 8.230 nan 0.000 0.423 74 K N 6.405 126.617 120.400 -0.314 0.000 2.292 74 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 74 K C -1.245 175.193 176.600 -0.271 0.000 0.940 74 K CA -0.473 55.666 56.287 -0.247 0.000 0.811 74 K CB 1.868 34.267 32.500 -0.168 0.000 1.120 74 K HN 0.546 nan 8.250 nan 0.000 0.428 75 I N 2.300 122.668 120.570 -0.336 0.000 2.359 75 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 75 I C 0.754 176.641 176.117 -0.383 0.000 1.018 75 I CA -0.254 60.742 61.300 -0.507 0.000 1.173 75 I CB 1.666 39.337 38.000 -0.549 0.000 1.326 75 I HN 0.609 nan 8.210 nan 0.000 0.462 76 S N 4.551 120.035 115.700 -0.361 0.000 2.354 76 S HA 0.004 4.474 4.470 -0.000 0.000 0.200 76 S C 0.968 175.450 174.600 -0.197 0.000 1.055 76 S CA 0.894 58.957 58.200 -0.228 0.000 1.077 76 S CB -0.088 63.006 63.200 -0.175 0.000 0.992 76 S HN 0.567 nan 8.310 nan 0.000 0.423 77 R N 1.975 122.366 120.500 -0.182 0.000 3.710 77 R HA 0.328 4.668 4.340 -0.000 0.000 0.201 77 R C -1.026 175.195 176.300 -0.132 0.000 1.641 77 R CA -0.097 55.927 56.100 -0.127 0.000 1.390 77 R CB -0.661 29.585 30.300 -0.091 0.000 1.341 77 R HN 0.086 nan 8.270 nan 0.000 0.728 78 V N 2.179 122.010 119.914 -0.138 0.000 2.625 78 V HA -0.149 3.971 4.120 -0.000 0.000 0.305 78 V C 0.872 176.930 176.094 -0.061 0.000 1.055 78 V CA 0.971 63.202 62.300 -0.115 0.000 1.209 78 V CB 0.047 31.812 31.823 -0.095 0.000 0.877 78 V HN 0.607 nan 8.190 nan 0.000 0.489 79 E N 3.038 123.220 120.200 -0.029 0.000 2.232 79 E HA 0.593 4.943 4.350 -0.000 0.000 0.264 79 E C 0.965 177.576 176.600 0.018 0.000 0.973 79 E CA -0.260 56.139 56.400 -0.000 0.000 0.849 79 E CB 1.593 31.307 29.700 0.023 0.000 1.198 79 E HN 0.626 nan 8.360 nan 0.000 0.407 80 A N 1.283 124.107 122.820 0.007 0.000 1.972 80 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 80 A C 1.606 179.206 177.584 0.027 0.000 1.169 80 A CA 1.302 53.340 52.037 0.002 0.000 0.635 80 A CB -0.300 18.688 19.000 -0.021 0.000 0.810 80 A HN 0.576 nan 8.150 nan 0.000 0.446 81 E N 0.434 120.660 120.200 0.044 0.000 2.409 81 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 81 E C 0.416 177.082 176.600 0.109 0.000 1.024 81 E CA 0.832 57.269 56.400 0.062 0.000 0.861 81 E CB -0.259 29.479 29.700 0.064 0.000 0.788 81 E HN 0.565 nan 8.360 nan 0.000 0.521 82 D N 0.890 121.381 120.400 0.152 0.000 2.363 82 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 82 D C 1.094 177.557 176.300 0.272 0.000 1.020 82 D CA 0.184 54.348 54.000 0.273 0.000 0.892 82 D CB -0.164 40.805 40.800 0.282 0.000 0.900 82 D HN 0.275 nan 8.370 nan 0.000 0.531 83 L N -1.664 119.651 121.223 0.153 0.000 2.436 83 L HA 0.617 4.957 4.340 -0.000 0.000 0.265 83 L C 0.565 177.483 176.870 0.080 0.000 1.168 83 L CA -0.129 54.794 54.840 0.139 0.000 0.815 83 L CB 1.018 43.121 42.059 0.073 0.000 1.109 83 L HN 0.111 nan 8.230 nan 0.000 0.462 84 G N 1.778 110.623 108.800 0.076 0.000 2.339 84 G HA2 0.194 4.154 3.960 -0.000 0.000 0.275 84 G HA3 0.194 4.154 3.960 -0.000 0.000 0.275 84 G C -1.588 173.285 174.900 -0.046 0.000 1.323 84 G CA -0.357 44.730 45.100 -0.022 0.000 0.927 84 G HN 0.628 nan 8.290 nan 0.000 0.486 85 V N 0.831 120.653 119.914 -0.154 0.000 2.398 85 V HA 0.591 4.711 4.120 -0.000 0.000 0.286 85 V C -0.876 174.973 176.094 -0.410 0.000 1.026 85 V CA -0.563 61.597 62.300 -0.234 0.000 0.868 85 V CB 0.985 32.632 31.823 -0.292 0.000 0.982 85 V HN 0.562 nan 8.190 nan 0.000 0.443 86 Y N 4.435 124.609 120.300 -0.209 0.000 2.323 86 Y HA 0.670 5.220 4.550 -0.000 0.000 0.331 86 Y C -0.286 175.546 175.900 -0.113 0.000 1.092 86 Y CA -0.456 57.638 58.100 -0.010 0.000 1.150 86 Y CB 1.375 39.906 38.460 0.120 0.000 1.200 86 Y HN 0.503 nan 8.280 nan 0.000 0.472 87 F N 1.861 122.109 119.950 0.496 0.000 2.540 87 F HA 0.522 5.049 4.527 -0.000 0.000 0.317 87 F C -0.157 175.844 175.800 0.336 0.000 1.104 87 F CA -1.310 56.926 58.000 0.393 0.000 0.913 87 F CB 1.126 40.307 39.000 0.303 0.000 1.170 87 F HN 0.536 nan 8.300 nan 0.000 0.450 88 c N 0.907 119.603 118.600 0.159 0.000 2.382 88 c HA 0.923 5.493 4.570 -0.000 0.000 0.363 88 c C 0.107 174.142 174.090 -0.090 0.000 1.213 88 c CA -0.695 55.375 56.329 -0.432 0.000 2.363 88 c CB 0.630 42.503 42.510 -1.062 0.000 2.397 88 c HN 0.948 nan 8.230 nan 0.000 0.573 89 S N 1.394 116.953 115.700 -0.235 0.000 2.556 89 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 89 S C -1.346 173.036 174.600 -0.364 0.000 1.135 89 S CA -0.543 57.455 58.200 -0.336 0.000 0.858 89 S CB 1.672 64.608 63.200 -0.439 0.000 1.114 89 S HN 1.169 nan 8.310 nan 0.000 0.468 90 Q N 0.652 120.244 119.800 -0.347 0.000 2.312 90 Q HA 0.751 5.091 4.340 -0.000 0.000 0.263 90 Q C 0.148 176.042 176.000 -0.176 0.000 0.995 90 Q CA -0.634 55.032 55.803 -0.229 0.000 0.853 90 Q CB 1.391 30.047 28.738 -0.136 0.000 1.300 90 Q HN 0.931 nan 8.270 nan 0.000 0.448 91 G N 1.243 109.950 108.800 -0.154 0.000 3.993 91 G HA2 0.156 4.116 3.960 -0.000 0.000 0.294 91 G HA3 0.156 4.116 3.960 -0.000 0.000 0.294 91 G C 0.130 175.019 174.900 -0.019 0.000 1.043 91 G CA -0.100 44.850 45.100 -0.251 0.000 0.839 91 G HN 0.646 nan 8.290 nan 0.000 0.516 92 T N 0.199 114.777 114.554 0.040 0.000 2.939 92 T HA 0.115 4.465 4.350 -0.000 0.000 0.254 92 T C 0.504 175.047 174.700 -0.263 0.000 1.041 92 T CA 0.638 62.680 62.100 -0.097 0.000 1.142 92 T CB 0.017 68.697 68.868 -0.313 0.000 0.874 92 T HN 0.316 nan 8.240 nan 0.000 0.452 93 H N 0.321 119.462 119.070 0.118 0.000 2.538 93 H HA 0.526 5.082 4.556 -0.000 0.000 0.353 93 H C -0.887 174.409 175.328 -0.053 0.000 1.109 93 H CA -0.634 55.435 56.048 0.034 0.000 1.192 93 H CB 1.605 31.372 29.762 0.010 0.000 1.555 93 H HN -0.045 nan 8.280 nan 0.000 0.518 94 V N 5.201 125.073 119.914 -0.069 0.000 2.465 94 V HA 0.153 4.273 4.120 -0.000 0.000 0.279 94 V C -1.542 174.456 176.094 -0.160 0.000 1.045 94 V CA -1.303 60.798 62.300 -0.331 0.000 0.938 94 V CB 1.082 32.675 31.823 -0.383 0.000 0.986 94 V HN 0.663 nan 8.190 nan 0.000 0.467 95 P HA 0.252 nan 4.420 nan 0.000 0.276 95 P C -1.056 176.139 177.300 -0.175 0.000 1.230 95 P CA -0.367 62.593 63.100 -0.232 0.000 0.776 95 P CB 0.319 31.954 31.700 -0.108 0.000 0.888 96 Y N 0.992 121.247 120.300 -0.074 0.000 2.480 96 Y HA 0.330 4.880 4.550 0.000 0.000 0.338 96 Y C 1.635 177.410 175.900 -0.208 0.000 1.220 96 Y CA 0.099 58.094 58.100 -0.175 0.000 1.430 96 Y CB 0.006 38.326 38.460 -0.233 0.000 1.311 96 Y HN 0.409 nan 8.280 nan 0.000 0.575 97 T N -0.522 113.925 114.554 -0.178 0.000 2.883 97 T HA 0.801 5.151 4.350 -0.000 0.000 0.301 97 T C -1.217 173.245 174.700 -0.397 0.000 1.158 97 T CA -1.014 60.996 62.100 -0.149 0.000 1.007 97 T CB 1.447 70.307 68.868 -0.013 0.000 1.186 97 T HN 0.234 nan 8.240 nan 0.000 0.499 98 F N -0.064 119.880 119.950 -0.010 0.000 2.577 98 F HA 0.717 5.244 4.527 -0.000 0.000 0.318 98 F C 1.092 176.920 175.800 0.048 0.000 1.065 98 F CA -0.751 57.242 58.000 -0.012 0.000 0.929 98 F CB 1.919 40.862 39.000 -0.095 0.000 1.237 98 F HN 1.040 nan 8.300 nan 0.000 0.468 99 G N 0.066 109.030 108.800 0.274 0.000 2.634 99 G HA2 0.376 4.336 3.960 -0.000 0.000 0.255 99 G HA3 0.376 4.336 3.960 -0.000 0.000 0.255 99 G C 0.935 176.057 174.900 0.369 0.000 1.205 99 G CA -0.195 45.060 45.100 0.259 0.000 0.884 99 G HN 0.963 nan 8.290 nan 0.000 0.549 100 G N -1.266 107.697 108.800 0.270 0.000 2.744 100 G HA2 0.482 4.442 3.960 -0.000 0.000 0.211 100 G HA3 0.482 4.442 3.960 -0.000 0.000 0.211 100 G C 0.956 176.010 174.900 0.257 0.000 1.143 100 G CA 0.921 46.175 45.100 0.256 0.000 0.788 100 G HN 1.955 nan 8.290 nan 0.000 0.534 101 G N -1.868 107.041 108.800 0.183 0.000 2.650 101 G HA2 0.181 4.141 3.960 -0.000 0.000 0.686 101 G HA3 0.181 4.141 3.960 -0.000 0.000 0.686 101 G C -0.656 174.204 174.900 -0.065 0.000 1.205 101 G CA -0.398 44.577 45.100 -0.208 0.000 0.781 101 G HN 0.593 nan 8.290 nan 0.000 0.648 102 T N 1.403 115.910 114.554 -0.077 0.000 2.881 102 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 102 T C 0.111 174.844 174.700 0.055 0.000 0.990 102 T CA -0.601 61.523 62.100 0.040 0.000 0.976 102 T CB 1.617 70.552 68.868 0.111 0.000 0.970 102 T HN 0.715 nan 8.240 nan 0.000 0.438 103 K N 3.711 124.141 120.400 0.049 0.000 2.262 103 K HA 0.412 4.732 4.320 -0.000 0.000 0.282 103 K C -0.572 176.102 176.600 0.123 0.000 1.066 103 K CA -0.750 55.585 56.287 0.080 0.000 0.901 103 K CB 0.393 32.927 32.500 0.057 0.000 1.089 103 K HN 0.345 nan 8.250 nan 0.000 0.476 104 L N 4.462 125.799 121.223 0.191 0.000 2.313 104 L HA 0.208 4.548 4.340 -0.000 0.000 0.282 104 L C -0.459 176.501 176.870 0.149 0.000 1.092 104 L CA 0.464 55.405 54.840 0.168 0.000 0.831 104 L CB 0.888 43.099 42.059 0.255 0.000 1.159 104 L HN 0.688 nan 8.230 nan 0.000 0.442 105 E N 5.530 125.810 120.200 0.132 0.000 2.158 105 E HA 0.305 4.655 4.350 -0.000 0.000 0.271 105 E C -1.024 175.659 176.600 0.138 0.000 0.911 105 E CA -0.911 55.590 56.400 0.169 0.000 0.767 105 E CB 1.075 30.909 29.700 0.223 0.000 1.120 105 E HN 0.477 nan 8.360 nan 0.000 0.405 106 I N 3.878 124.512 120.570 0.107 0.000 2.416 106 I HA 0.156 4.326 4.170 -0.000 0.000 0.288 106 I C 0.422 176.551 176.117 0.020 0.000 1.051 106 I CA -0.317 61.005 61.300 0.036 0.000 1.375 106 I CB 0.550 38.536 38.000 -0.023 0.000 1.407 106 I HN 0.481 nan 8.210 nan 0.000 0.516 107 K N 7.130 127.533 120.400 0.006 0.000 2.249 107 K HA 0.434 4.754 4.320 -0.000 0.000 0.280 107 K C -0.089 176.370 176.600 -0.234 0.000 1.033 107 K CA -0.224 56.046 56.287 -0.029 0.000 0.946 107 K CB 0.883 33.418 32.500 0.059 0.000 1.005 107 K HN 0.732 nan 8.250 nan 0.000 0.469 108 R N 1.349 121.540 120.500 -0.516 0.000 2.781 108 R HA 0.721 5.061 4.340 -0.000 0.000 0.268 108 R C -1.266 174.867 176.300 -0.278 0.000 1.047 108 R CA -1.195 54.653 56.100 -0.420 0.000 0.925 108 R CB 0.539 30.544 30.300 -0.491 0.000 1.246 108 R HN 0.457 nan 8.270 nan 0.000 0.456 109 A N 0.996 123.744 122.820 -0.119 0.000 2.445 109 A HA 0.223 4.543 4.320 -0.000 0.000 0.242 109 A C -0.624 177.043 177.584 0.139 0.000 1.075 109 A CA -0.213 51.839 52.037 0.025 0.000 0.777 109 A CB -0.177 18.836 19.000 0.022 0.000 1.013 109 A HN 0.642 nan 8.150 nan 0.000 0.493 110 D N 0.520 121.064 120.400 0.240 0.000 2.472 110 D HA 0.415 5.055 4.640 -0.000 0.000 0.237 110 D C 0.115 176.582 176.300 0.277 0.000 1.141 110 D CA 1.541 55.745 54.000 0.340 0.000 0.875 110 D CB 0.731 41.683 40.800 0.254 0.000 1.192 110 D HN 0.765 nan 8.370 nan 0.000 0.450 111 A N 0.977 124.009 122.820 0.353 0.000 2.408 111 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 111 A C -0.441 177.281 177.584 0.230 0.000 1.040 111 A CA -0.706 51.477 52.037 0.243 0.000 0.707 111 A CB 1.436 20.554 19.000 0.197 0.000 1.235 111 A HN 0.562 nan 8.150 nan 0.000 0.418 112 A N 3.711 126.615 122.820 0.141 0.000 2.371 112 A HA 0.743 5.063 4.320 -0.000 0.000 0.257 112 A C -2.263 175.319 177.584 -0.004 0.000 1.089 112 A CA -1.320 50.738 52.037 0.035 0.000 0.794 112 A CB -0.290 18.747 19.000 0.062 0.000 1.029 112 A HN 0.599 nan 8.150 nan 0.000 0.488 113 P HA 0.176 nan 4.420 nan 0.000 0.275 113 P C -0.474 176.834 177.300 0.014 0.000 1.228 113 P CA 0.064 63.164 63.100 -0.001 0.000 0.786 113 P CB 0.551 32.127 31.700 -0.206 0.000 0.927 114 T N 2.157 116.749 114.554 0.064 0.000 2.729 114 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 114 T C 0.214 174.951 174.700 0.060 0.000 0.928 114 T CA -0.198 61.933 62.100 0.051 0.000 1.045 114 T CB 0.149 69.054 68.868 0.060 0.000 0.902 114 T HN 0.097 nan 8.240 nan 0.000 0.500 115 V N 3.619 123.549 119.914 0.027 0.000 2.459 115 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 115 V C -0.003 176.105 176.094 0.023 0.000 1.029 115 V CA -0.681 61.629 62.300 0.017 0.000 0.874 115 V CB 1.905 33.695 31.823 -0.056 0.000 0.985 115 V HN 0.936 nan 8.190 nan 0.000 0.438 116 S N 4.632 120.371 115.700 0.064 0.000 2.541 116 S HA 0.701 5.171 4.470 -0.000 0.000 0.280 116 S C -0.740 173.753 174.600 -0.178 0.000 1.112 116 S CA -0.435 57.736 58.200 -0.049 0.000 0.925 116 S CB 2.066 65.341 63.200 0.125 0.000 1.067 116 S HN 0.678 nan 8.310 nan 0.000 0.479 117 I N 2.396 122.714 120.570 -0.420 0.000 2.530 117 I HA 0.664 4.834 4.170 -0.000 0.000 0.297 117 I C -1.924 173.818 176.117 -0.625 0.000 1.011 117 I CA -1.123 60.018 61.300 -0.264 0.000 1.107 117 I CB 1.075 39.106 38.000 0.051 0.000 1.285 117 I HN 0.595 nan 8.210 nan 0.000 0.436 118 F N 6.798 126.783 119.950 0.058 0.000 2.536 118 F HA 0.511 5.038 4.527 -0.000 0.000 0.322 118 F C -2.326 173.367 175.800 -0.179 0.000 1.144 118 F CA -2.066 55.883 58.000 -0.085 0.000 0.924 118 F CB 1.340 40.293 39.000 -0.079 0.000 1.181 118 F HN 0.242 nan 8.300 nan 0.000 0.438 119 P HA 0.184 nan 4.420 nan 0.000 0.272 119 P C -2.540 174.613 177.300 -0.246 0.000 1.240 119 P CA -1.093 61.706 63.100 -0.502 0.000 0.791 119 P CB 0.027 31.259 31.700 -0.781 0.000 0.978 120 P HA 0.009 nan 4.420 nan 0.000 0.267 120 P C -0.138 177.047 177.300 -0.193 0.000 1.200 120 P CA 0.259 63.165 63.100 -0.324 0.000 0.772 120 P CB 0.090 31.444 31.700 -0.576 0.000 0.855 121 S N 0.479 116.097 115.700 -0.137 0.000 2.603 121 S HA 0.120 4.590 4.470 -0.000 0.000 0.268 121 S C 1.455 176.013 174.600 -0.071 0.000 1.317 121 S CA 0.129 58.278 58.200 -0.084 0.000 1.012 121 S CB 0.559 63.719 63.200 -0.066 0.000 0.926 121 S HN 0.497 nan 8.310 nan 0.000 0.539 122 S N 1.092 116.767 115.700 -0.041 0.000 2.399 122 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 122 S C 1.303 175.888 174.600 -0.025 0.000 1.022 122 S CA 1.127 59.314 58.200 -0.022 0.000 0.983 122 S CB -0.776 62.420 63.200 -0.007 0.000 0.803 122 S HN 0.807 nan 8.310 nan 0.000 0.480 123 E N 1.578 121.760 120.200 -0.030 0.000 2.051 123 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 123 E C 2.285 178.863 176.600 -0.036 0.000 0.991 123 E CA 1.488 57.870 56.400 -0.029 0.000 0.799 123 E CB -0.375 29.308 29.700 -0.029 0.000 0.748 123 E HN 0.752 nan 8.360 nan 0.000 0.449 124 Q N 0.440 120.207 119.800 -0.054 0.000 2.084 124 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 124 Q C 2.148 178.112 176.000 -0.060 0.000 0.978 124 Q CA 1.106 56.870 55.803 -0.065 0.000 0.844 124 Q CB -0.080 28.600 28.738 -0.096 0.000 0.898 124 Q HN 0.295 nan 8.270 nan 0.000 0.426 125 L N 0.468 121.655 121.223 -0.059 0.000 2.042 125 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 125 L C 2.717 179.582 176.870 -0.008 0.000 1.076 125 L CA 1.759 56.581 54.840 -0.031 0.000 0.749 125 L CB -0.987 41.068 42.059 -0.007 0.000 0.893 125 L HN 0.448 nan 8.230 nan 0.000 0.432 126 T N -3.657 110.891 114.554 -0.009 0.000 2.996 126 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 126 T C 1.683 176.380 174.700 -0.006 0.000 1.126 126 T CA 1.278 63.376 62.100 -0.003 0.000 1.103 126 T CB -0.374 68.491 68.868 -0.005 0.000 0.870 126 T HN 0.466 nan 8.240 nan 0.000 0.528 127 S N -0.472 115.220 115.700 -0.013 0.000 2.540 127 S HA 0.510 4.980 4.470 -0.000 0.000 0.218 127 S C 1.753 176.347 174.600 -0.011 0.000 0.977 127 S CA 0.357 58.549 58.200 -0.013 0.000 0.918 127 S CB -0.172 63.016 63.200 -0.020 0.000 0.806 127 S HN 1.271 nan 8.310 nan 0.000 0.496 128 G N -0.108 108.688 108.800 -0.007 0.000 2.157 128 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.239 128 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.239 128 G C 0.304 175.200 174.900 -0.007 0.000 0.982 128 G CA -0.244 44.856 45.100 0.001 0.000 0.650 128 G HN 1.165 nan 8.290 nan 0.000 0.527 129 G N -1.054 107.729 108.800 -0.028 0.000 2.511 129 G HA2 0.923 4.883 3.960 -0.000 0.000 0.318 129 G HA3 0.923 4.883 3.960 -0.000 0.000 0.318 129 G C -0.494 174.347 174.900 -0.098 0.000 1.210 129 G CA -0.133 44.936 45.100 -0.051 0.000 0.969 129 G HN 1.691 nan 8.290 nan 0.000 0.484 130 A N 0.443 123.175 122.820 -0.146 0.000 2.530 130 A HA 0.698 5.018 4.320 -0.000 0.000 0.279 130 A C -0.394 177.008 177.584 -0.304 0.000 1.109 130 A CA -0.428 51.431 52.037 -0.298 0.000 0.763 130 A CB 1.210 19.955 19.000 -0.425 0.000 1.257 130 A HN 0.718 nan 8.150 nan 0.000 0.424 131 S N 0.929 116.456 115.700 -0.288 0.000 2.451 131 S HA 0.609 5.079 4.470 -0.000 0.000 0.301 131 S C -0.091 174.339 174.600 -0.282 0.000 1.116 131 S CA -0.463 57.582 58.200 -0.259 0.000 1.093 131 S CB 1.418 64.510 63.200 -0.180 0.000 1.017 131 S HN 0.662 nan 8.310 nan 0.000 0.482 132 V N 3.971 123.697 119.914 -0.314 0.000 2.435 132 V HA 0.540 4.660 4.120 -0.000 0.000 0.290 132 V C -0.214 175.825 176.094 -0.091 0.000 1.030 132 V CA -0.626 61.560 62.300 -0.190 0.000 0.881 132 V CB 1.463 33.156 31.823 -0.217 0.000 0.983 132 V HN 0.641 nan 8.190 nan 0.000 0.445 133 V N 3.432 123.427 119.914 0.135 0.000 2.628 133 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 133 V C -0.412 175.839 176.094 0.261 0.000 1.045 133 V CA -0.511 61.856 62.300 0.111 0.000 0.905 133 V CB 2.005 33.712 31.823 -0.194 0.000 0.997 133 V HN 1.016 nan 8.190 nan 0.000 0.436 134 c N 5.328 124.010 118.600 0.137 0.000 2.431 134 c HA 0.745 5.315 4.570 -0.000 0.000 0.321 134 c C -0.984 173.049 174.090 -0.094 0.000 1.202 134 c CA -0.655 55.690 56.329 0.026 0.000 1.398 134 c CB 0.055 42.491 42.510 -0.124 0.000 2.047 134 c HN 0.672 nan 8.230 nan 0.000 0.465 135 F N 5.611 125.687 119.950 0.209 0.000 2.421 135 F HA 0.708 5.235 4.527 0.000 0.000 0.337 135 F C -0.044 175.790 175.800 0.057 0.000 1.105 135 F CA -0.879 57.202 58.000 0.135 0.000 1.049 135 F CB 1.383 40.496 39.000 0.189 0.000 1.139 135 F HN 0.285 nan 8.300 nan 0.000 0.479 136 L N 3.956 125.316 121.223 0.228 0.000 2.388 136 L HA 0.394 4.734 4.340 -0.000 0.000 0.267 136 L C -0.669 176.372 176.870 0.286 0.000 0.995 136 L CA -0.188 54.724 54.840 0.121 0.000 0.864 136 L CB 0.956 42.950 42.059 -0.107 0.000 1.216 136 L HN 0.535 nan 8.230 nan 0.000 0.430 137 N N 2.003 120.846 118.700 0.240 0.000 2.370 137 N HA 0.435 5.175 4.740 -0.000 0.000 0.303 137 N C -0.668 174.944 175.510 0.170 0.000 1.103 137 N CA -1.004 52.152 53.050 0.178 0.000 0.848 137 N CB 1.059 39.593 38.487 0.078 0.000 1.235 137 N HN 0.504 nan 8.380 nan 0.000 0.496 138 N N 0.607 119.330 118.700 0.038 0.000 2.671 138 N HA -0.202 4.538 4.740 -0.000 0.000 0.261 138 N C -1.578 173.983 175.510 0.084 0.000 1.053 138 N CA 0.710 53.756 53.050 -0.007 0.000 0.732 138 N CB -1.347 37.146 38.487 0.009 0.000 0.887 138 N HN 0.397 nan 8.380 nan 0.000 0.546 139 F N -1.903 118.096 119.950 0.082 0.000 2.575 139 F HA 0.851 5.378 4.527 -0.000 0.000 0.330 139 F C -0.369 175.619 175.800 0.312 0.000 1.056 139 F CA -1.475 56.558 58.000 0.056 0.000 0.964 139 F CB 1.379 40.242 39.000 -0.227 0.000 1.258 139 F HN 0.027 nan 8.300 nan 0.000 0.484 140 Y N 2.187 122.751 120.300 0.439 0.000 2.482 140 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 140 Y C -2.924 173.305 175.900 0.550 0.000 1.091 140 Y CA -2.265 56.116 58.100 0.469 0.000 1.027 140 Y CB 2.534 41.158 38.460 0.272 0.000 1.306 140 Y HN 0.523 nan 8.280 nan 0.000 0.446 141 P HA 0.138 nan 4.420 nan 0.000 0.279 141 P C -0.393 176.928 177.300 0.035 0.000 1.282 141 P CA -0.173 62.537 63.100 -0.650 0.000 0.788 141 P CB 0.983 32.361 31.700 -0.536 0.000 1.139 142 K N -0.709 119.543 120.400 -0.246 0.000 2.365 142 K HA -0.049 4.271 4.320 -0.000 0.000 0.199 142 K C -0.471 176.327 176.600 0.329 0.000 1.045 142 K CA 0.781 56.981 56.287 -0.146 0.000 0.962 142 K CB -0.745 31.070 32.500 -1.140 0.000 0.759 142 K HN 0.252 nan 8.250 nan 0.000 0.469 143 D N 1.482 121.958 120.400 0.127 0.000 2.371 143 D HA 0.270 4.910 4.640 -0.000 0.000 0.256 143 D C -0.588 175.872 176.300 0.265 0.000 1.193 143 D CA 0.293 54.377 54.000 0.138 0.000 0.881 143 D CB 0.983 41.772 40.800 -0.018 0.000 1.143 143 D HN 0.231 nan 8.370 nan 0.000 0.473 144 I N 1.735 122.500 120.570 0.326 0.000 2.918 144 I HA 0.317 4.487 4.170 -0.000 0.000 0.301 144 I C -1.631 174.555 176.117 0.114 0.000 1.312 144 I CA -0.854 60.529 61.300 0.139 0.000 1.007 144 I CB 2.124 39.995 38.000 -0.215 0.000 1.281 144 I HN 0.207 nan 8.210 nan 0.000 0.440 145 N N 3.976 122.683 118.700 0.011 0.000 2.399 145 N HA 0.620 5.360 4.740 -0.000 0.000 0.284 145 N C -1.704 173.772 175.510 -0.057 0.000 1.025 145 N CA -0.316 52.740 53.050 0.011 0.000 0.885 145 N CB 2.214 40.706 38.487 0.009 0.000 1.339 145 N HN 0.205 nan 8.380 nan 0.000 0.487 146 V N 2.527 122.407 119.914 -0.058 0.000 2.513 146 V HA 0.496 4.616 4.120 -0.000 0.000 0.299 146 V C -0.133 175.890 176.094 -0.117 0.000 1.035 146 V CA -0.719 61.495 62.300 -0.142 0.000 0.889 146 V CB 1.610 33.323 31.823 -0.183 0.000 0.988 146 V HN 0.529 nan 8.190 nan 0.000 0.440 147 K N 3.101 123.384 120.400 -0.195 0.000 2.345 147 K HA 0.470 4.790 4.320 -0.000 0.000 0.255 147 K C -1.739 174.719 176.600 -0.235 0.000 0.934 147 K CA -0.595 55.620 56.287 -0.119 0.000 0.801 147 K CB 1.555 34.013 32.500 -0.070 0.000 1.137 147 K HN 0.632 nan 8.250 nan 0.000 0.424 148 W N 3.237 124.532 121.300 -0.008 0.000 2.365 148 W HA 0.389 5.049 4.660 0.000 0.000 0.316 148 W C -0.095 176.407 176.519 -0.029 0.000 1.164 148 W CA -0.424 56.917 57.345 -0.006 0.000 1.204 148 W CB 1.234 30.702 29.460 0.014 0.000 1.213 148 W HN 0.216 nan 8.180 nan 0.000 0.539 149 K N 3.848 124.366 120.400 0.196 0.000 2.443 149 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 149 K C -1.153 175.442 176.600 -0.007 0.000 0.933 149 K CA -0.857 55.463 56.287 0.055 0.000 0.792 149 K CB 2.201 34.691 32.500 -0.016 0.000 1.185 149 K HN 0.352 nan 8.250 nan 0.000 0.425 150 I N 2.583 123.078 120.570 -0.125 0.000 2.389 150 I HA 0.104 4.274 4.170 -0.000 0.000 0.288 150 I C -0.425 175.504 176.117 -0.314 0.000 0.999 150 I CA -0.498 60.588 61.300 -0.356 0.000 1.129 150 I CB 1.658 39.386 38.000 -0.454 0.000 1.288 150 I HN 0.657 nan 8.210 nan 0.000 0.444 151 D N 5.723 125.927 120.400 -0.326 0.000 2.692 151 D HA -0.219 4.421 4.640 -0.000 0.000 0.233 151 D C 1.205 177.435 176.300 -0.116 0.000 1.172 151 D CA 1.632 55.524 54.000 -0.180 0.000 0.636 151 D CB -0.689 40.056 40.800 -0.091 0.000 1.028 151 D HN 1.152 nan 8.370 nan 0.000 0.419 152 G N -1.368 107.363 108.800 -0.114 0.000 2.234 152 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 152 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 152 G C 0.432 175.297 174.900 -0.058 0.000 0.987 152 G CA 0.524 45.580 45.100 -0.074 0.000 0.625 152 G HN 0.562 nan 8.290 nan 0.000 0.532 153 S N 0.667 116.325 115.700 -0.069 0.000 2.480 153 S HA 0.496 4.966 4.470 -0.000 0.000 0.286 153 S C 0.110 174.688 174.600 -0.035 0.000 1.180 153 S CA -0.462 57.709 58.200 -0.048 0.000 1.075 153 S CB 1.980 65.150 63.200 -0.050 0.000 0.996 153 S HN 0.498 nan 8.310 nan 0.000 0.487 154 E N 1.553 121.747 120.200 -0.010 0.000 2.452 154 E HA 0.054 4.404 4.350 -0.000 0.000 0.261 154 E C -0.060 176.556 176.600 0.027 0.000 0.987 154 E CA -0.071 56.341 56.400 0.020 0.000 0.926 154 E CB 0.445 30.157 29.700 0.021 0.000 0.934 154 E HN 0.319 nan 8.360 nan 0.000 0.452 155 R N 3.216 123.757 120.500 0.069 0.000 2.439 155 R HA 0.146 4.486 4.340 -0.000 0.000 0.310 155 R C -0.058 176.297 176.300 0.091 0.000 0.955 155 R CA -0.052 56.082 56.100 0.056 0.000 0.853 155 R CB 0.944 31.267 30.300 0.038 0.000 1.171 155 R HN 0.632 nan 8.270 nan 0.000 0.449 156 Q N 1.879 121.713 119.800 0.057 0.000 2.423 156 Q HA 0.212 4.552 4.340 -0.000 0.000 0.231 156 Q C -0.221 175.804 176.000 0.043 0.000 0.894 156 Q CA 0.113 55.956 55.803 0.067 0.000 0.938 156 Q CB 0.500 29.270 28.738 0.053 0.000 1.079 156 Q HN 0.619 nan 8.270 nan 0.000 0.552 157 N N 0.157 118.869 118.700 0.019 0.000 2.530 157 N HA 0.156 4.896 4.740 -0.000 0.000 0.273 157 N C 0.337 175.834 175.510 -0.022 0.000 1.173 157 N CA 0.655 53.708 53.050 0.005 0.000 0.967 157 N CB 0.828 39.317 38.487 0.004 0.000 1.109 157 N HN 0.361 nan 8.380 nan 0.000 0.453 158 G N 0.565 109.350 108.800 -0.025 0.000 2.141 158 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 158 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 158 G C -0.175 174.672 174.900 -0.088 0.000 0.984 158 G CA -0.341 44.724 45.100 -0.058 0.000 0.660 158 G HN 0.442 nan 8.290 nan 0.000 0.525 159 V N 0.876 120.764 119.914 -0.043 0.000 2.439 159 V HA 0.762 4.882 4.120 -0.000 0.000 0.282 159 V C 0.028 176.145 176.094 0.038 0.000 1.039 159 V CA -0.775 61.516 62.300 -0.015 0.000 0.913 159 V CB 1.694 33.572 31.823 0.093 0.000 0.983 159 V HN 0.255 nan 8.190 nan 0.000 0.460 160 L N 5.595 126.847 121.223 0.048 0.000 2.406 160 L HA 0.621 4.961 4.340 -0.000 0.000 0.272 160 L C -0.421 176.518 176.870 0.115 0.000 0.980 160 L CA -0.184 54.700 54.840 0.074 0.000 0.831 160 L CB 1.914 43.997 42.059 0.041 0.000 1.253 160 L HN 0.617 nan 8.230 nan 0.000 0.406 161 N N 1.917 120.707 118.700 0.151 0.000 2.335 161 N HA 0.653 5.393 4.740 -0.000 0.000 0.304 161 N C -1.178 174.465 175.510 0.223 0.000 1.135 161 N CA -0.507 52.649 53.050 0.178 0.000 0.817 161 N CB 2.319 40.940 38.487 0.222 0.000 1.294 161 N HN 0.422 nan 8.380 nan 0.000 0.497 162 S N 0.342 116.162 115.700 0.201 0.000 2.546 162 S HA 0.612 5.082 4.470 -0.000 0.000 0.272 162 S C -1.966 172.780 174.600 0.242 0.000 1.140 162 S CA -0.700 57.667 58.200 0.278 0.000 0.920 162 S CB 0.480 63.795 63.200 0.191 0.000 1.083 162 S HN 0.429 nan 8.310 nan 0.000 0.476 163 W N 2.463 123.847 121.300 0.140 0.000 2.606 163 W HA 0.516 5.176 4.660 -0.000 0.000 0.332 163 W C 0.727 177.329 176.519 0.138 0.000 1.052 163 W CA -0.560 56.882 57.345 0.162 0.000 1.223 163 W CB 1.200 30.752 29.460 0.153 0.000 1.383 163 W HN 0.725 nan 8.180 nan 0.000 0.524 164 T N -1.125 113.628 114.554 0.332 0.000 2.828 164 T HA 0.229 4.579 4.350 -0.000 0.000 0.290 164 T C 0.082 174.952 174.700 0.283 0.000 1.019 164 T CA -0.782 61.453 62.100 0.226 0.000 1.031 164 T CB 0.879 69.815 68.868 0.113 0.000 1.001 164 T HN 0.240 nan 8.240 nan 0.000 0.531 165 D N 0.762 121.268 120.400 0.178 0.000 2.361 165 D HA 0.096 4.736 4.640 -0.000 0.000 0.239 165 D C 0.432 176.753 176.300 0.035 0.000 1.200 165 D CA -0.166 53.928 54.000 0.157 0.000 0.915 165 D CB 0.428 41.282 40.800 0.090 0.000 1.170 165 D HN 0.670 nan 8.370 nan 0.000 0.444 166 Q N 0.771 120.526 119.800 -0.075 0.000 2.361 166 Q HA -0.043 4.297 4.340 -0.000 0.000 0.276 166 Q C -0.267 175.589 176.000 -0.241 0.000 1.022 166 Q CA 0.084 55.607 55.803 -0.465 0.000 0.898 166 Q CB 0.651 29.112 28.738 -0.463 0.000 1.246 166 Q HN 0.354 nan 8.270 nan 0.000 0.410 167 D N 1.566 121.805 120.400 -0.268 0.000 2.348 167 D HA -0.019 4.621 4.640 -0.000 0.000 0.253 167 D C 0.544 176.777 176.300 -0.112 0.000 1.161 167 D CA 0.118 54.029 54.000 -0.149 0.000 0.876 167 D CB 1.022 41.738 40.800 -0.141 0.000 1.160 167 D HN 0.692 nan 8.370 nan 0.000 0.459 168 S N 3.265 118.925 115.700 -0.066 0.000 2.555 168 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 168 S C 1.152 175.729 174.600 -0.038 0.000 0.978 168 S CA 0.492 58.668 58.200 -0.040 0.000 0.934 168 S CB 0.234 63.424 63.200 -0.016 0.000 0.766 168 S HN 0.484 nan 8.310 nan 0.000 0.533 169 K N 1.155 121.524 120.400 -0.050 0.000 2.273 169 K HA 0.079 4.399 4.320 -0.000 0.000 0.206 169 K C 1.070 177.637 176.600 -0.056 0.000 1.072 169 K CA 0.999 57.260 56.287 -0.043 0.000 0.953 169 K CB -0.103 32.376 32.500 -0.036 0.000 1.043 169 K HN 0.489 nan 8.250 nan 0.000 0.477 170 D N -0.275 120.082 120.400 -0.071 0.000 2.369 170 D HA 0.057 4.697 4.640 -0.000 0.000 0.211 170 D C -0.074 176.158 176.300 -0.112 0.000 1.077 170 D CA 0.062 54.016 54.000 -0.077 0.000 0.842 170 D CB 0.525 41.289 40.800 -0.059 0.000 0.947 170 D HN -0.065 nan 8.370 nan 0.000 0.509 171 S N -0.935 114.683 115.700 -0.135 0.000 3.476 171 S HA -0.185 4.285 4.470 -0.000 0.000 0.309 171 S C 0.610 175.082 174.600 -0.213 0.000 1.222 171 S CA 1.107 59.197 58.200 -0.183 0.000 0.922 171 S CB -2.619 60.464 63.200 -0.195 0.000 1.023 171 S HN 0.860 nan 8.310 nan 0.000 0.591 172 T N -1.448 112.985 114.554 -0.201 0.000 2.923 172 T HA 0.755 5.105 4.350 -0.000 0.000 0.281 172 T C -0.265 174.162 174.700 -0.455 0.000 0.995 172 T CA -0.631 61.372 62.100 -0.160 0.000 0.985 172 T CB 0.985 69.807 68.868 -0.078 0.000 1.114 172 T HN 0.165 nan 8.240 nan 0.000 0.548 173 Y N -0.729 119.387 120.300 -0.307 0.000 2.549 173 Y HA 0.664 5.214 4.550 -0.000 0.000 0.339 173 Y C 0.535 175.990 175.900 -0.742 0.000 1.053 173 Y CA -0.801 57.032 58.100 -0.446 0.000 1.105 173 Y CB 2.542 40.730 38.460 -0.453 0.000 1.258 173 Y HN 0.763 nan 8.280 nan 0.000 0.478 174 S N 2.158 117.737 115.700 -0.202 0.000 2.599 174 S HA 0.696 5.166 4.470 -0.000 0.000 0.287 174 S C -1.310 173.317 174.600 0.046 0.000 1.105 174 S CA -0.899 57.261 58.200 -0.067 0.000 0.899 174 S CB 1.960 65.153 63.200 -0.013 0.000 1.100 174 S HN 0.625 nan 8.310 nan 0.000 0.482 175 M N 1.971 121.621 119.600 0.084 0.000 2.433 175 M HA 0.524 5.004 4.480 -0.000 0.000 0.290 175 M C -1.454 174.866 176.300 0.033 0.000 1.173 175 M CA -0.348 54.846 55.300 -0.176 0.000 0.905 175 M CB 2.176 34.383 32.600 -0.655 0.000 1.692 175 M HN 0.667 nan 8.290 nan 0.000 0.462 176 S N 1.711 117.446 115.700 0.058 0.000 2.482 176 S HA 0.692 5.162 4.470 -0.000 0.000 0.303 176 S C -1.336 173.306 174.600 0.069 0.000 1.091 176 S CA -0.406 57.890 58.200 0.161 0.000 1.057 176 S CB 1.765 65.129 63.200 0.274 0.000 1.031 176 S HN 0.688 nan 8.310 nan 0.000 0.485 177 S N 2.740 118.490 115.700 0.083 0.000 2.561 177 S HA 0.678 5.148 4.470 -0.000 0.000 0.303 177 S C -1.147 173.616 174.600 0.271 0.000 1.110 177 S CA -0.407 57.919 58.200 0.209 0.000 1.034 177 S CB 1.232 64.604 63.200 0.287 0.000 1.010 177 S HN 0.750 nan 8.310 nan 0.000 0.482 178 T N 4.953 119.594 114.554 0.146 0.000 2.809 178 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 178 T C -0.974 173.607 174.700 -0.200 0.000 0.992 178 T CA -0.383 61.705 62.100 -0.021 0.000 0.957 178 T CB 1.000 69.840 68.868 -0.047 0.000 0.942 178 T HN 0.522 nan 8.240 nan 0.000 0.439 179 L N 4.033 124.921 121.223 -0.558 0.000 2.265 179 L HA 0.626 4.966 4.340 -0.000 0.000 0.289 179 L C -0.345 176.266 176.870 -0.432 0.000 1.033 179 L CA 0.206 54.628 54.840 -0.698 0.000 0.814 179 L CB 1.133 42.334 42.059 -1.429 0.000 1.203 179 L HN 0.535 nan 8.230 nan 0.000 0.423 180 T N 6.913 121.307 114.554 -0.267 0.000 2.779 180 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 180 T C -0.335 174.287 174.700 -0.130 0.000 0.987 180 T CA -0.449 61.541 62.100 -0.184 0.000 0.966 180 T CB 0.760 69.552 68.868 -0.127 0.000 0.933 180 T HN 0.603 nan 8.240 nan 0.000 0.442 181 L N 0.646 121.806 121.223 -0.104 0.000 2.230 181 L HA 0.843 5.183 4.340 -0.000 0.000 0.255 181 L C 0.423 177.287 176.870 -0.010 0.000 1.039 181 L CA -1.399 53.423 54.840 -0.030 0.000 0.846 181 L CB 1.148 43.226 42.059 0.032 0.000 1.419 181 L HN 0.566 nan 8.230 nan 0.000 0.435 182 T N -2.912 111.661 114.554 0.031 0.000 2.899 182 T HA 0.132 4.482 4.350 -0.000 0.000 0.295 182 T C 0.865 175.614 174.700 0.081 0.000 1.033 182 T CA -0.251 61.872 62.100 0.038 0.000 1.084 182 T CB 1.500 70.394 68.868 0.043 0.000 0.979 182 T HN 0.875 nan 8.240 nan 0.000 0.532 183 K N 0.765 121.205 120.400 0.067 0.000 2.113 183 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 183 K C 1.734 178.427 176.600 0.154 0.000 1.047 183 K CA 2.028 58.386 56.287 0.119 0.000 0.928 183 K CB -0.423 32.120 32.500 0.072 0.000 0.716 183 K HN 0.808 nan 8.250 nan 0.000 0.446 184 D N 0.831 121.291 120.400 0.100 0.000 2.137 184 D HA -0.221 4.419 4.640 -0.000 0.000 0.189 184 D C 1.485 177.850 176.300 0.108 0.000 0.998 184 D CA 2.170 56.219 54.000 0.082 0.000 0.839 184 D CB -0.131 40.702 40.800 0.055 0.000 0.962 184 D HN 0.423 nan 8.370 nan 0.000 0.446 185 E N -1.258 119.026 120.200 0.140 0.000 2.051 185 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 185 E C 2.218 179.009 176.600 0.318 0.000 0.991 185 E CA 1.047 57.573 56.400 0.209 0.000 0.799 185 E CB -0.500 29.328 29.700 0.214 0.000 0.748 185 E HN 0.442 nan 8.360 nan 0.000 0.449 186 Y N 2.174 122.579 120.300 0.175 0.000 2.114 186 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 186 Y C 1.726 177.774 175.900 0.248 0.000 1.165 186 Y CA 1.878 60.104 58.100 0.211 0.000 1.148 186 Y CB -0.052 38.434 38.460 0.043 0.000 0.972 186 Y HN -0.025 nan 8.280 nan 0.000 0.504 187 E N -0.100 120.137 120.200 0.061 0.000 2.482 187 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 187 E C 1.145 177.704 176.600 -0.068 0.000 1.047 187 E CA 0.537 56.902 56.400 -0.057 0.000 0.869 187 E CB -0.044 29.683 29.700 0.044 0.000 0.836 187 E HN 0.611 nan 8.360 nan 0.000 0.520 188 R N 0.127 120.587 120.500 -0.068 0.000 2.633 188 R HA 0.219 4.559 4.340 -0.000 0.000 0.348 188 R C 0.003 176.041 176.300 -0.436 0.000 1.100 188 R CA -0.170 55.809 56.100 -0.201 0.000 1.068 188 R CB 0.185 30.362 30.300 -0.205 0.000 1.351 188 R HN 0.034 nan 8.270 nan 0.000 0.575 189 H N -0.422 118.605 119.070 -0.072 0.000 2.894 189 H HA 0.243 4.799 4.556 -0.000 0.000 0.368 189 H C -0.396 174.827 175.328 -0.174 0.000 1.181 189 H CA -0.871 55.090 56.048 -0.145 0.000 1.146 189 H CB 2.275 31.907 29.762 -0.217 0.000 1.839 189 H HN 0.025 nan 8.280 nan 0.000 0.557 190 N N 0.086 118.724 118.700 -0.102 0.000 2.591 190 N HA -0.068 4.672 4.740 -0.000 0.000 0.200 190 N C 0.107 175.503 175.510 -0.191 0.000 1.040 190 N CA 0.254 53.246 53.050 -0.095 0.000 0.911 190 N CB 0.728 39.179 38.487 -0.061 0.000 1.259 190 N HN 0.318 nan 8.380 nan 0.000 0.438 191 S N 0.039 115.535 115.700 -0.340 0.000 2.475 191 S HA 0.357 4.827 4.470 -0.000 0.000 0.281 191 S C -1.490 172.714 174.600 -0.660 0.000 1.198 191 S CA -0.493 57.492 58.200 -0.359 0.000 1.063 191 S CB 0.051 63.120 63.200 -0.219 0.000 0.972 191 S HN 0.208 nan 8.310 nan 0.000 0.486 192 Y N 2.578 122.608 120.300 -0.449 0.000 2.350 192 Y HA 0.428 4.978 4.550 -0.000 0.000 0.338 192 Y C 0.498 176.258 175.900 -0.235 0.000 0.961 192 Y CA -0.645 57.230 58.100 -0.376 0.000 1.100 192 Y CB 2.320 40.403 38.460 -0.630 0.000 1.179 192 Y HN 0.486 nan 8.280 nan 0.000 0.454 193 T N 2.701 117.302 114.554 0.078 0.000 2.848 193 T HA 0.261 4.611 4.350 -0.000 0.000 0.285 193 T C -1.267 173.365 174.700 -0.114 0.000 0.995 193 T CA -0.541 61.552 62.100 -0.010 0.000 0.970 193 T CB 1.026 69.856 68.868 -0.064 0.000 0.976 193 T HN 0.734 nan 8.240 nan 0.000 0.441 194 c N 4.271 122.685 118.600 -0.309 0.000 2.255 194 c HA 0.621 5.191 4.570 -0.000 0.000 0.326 194 c C 0.084 173.941 174.090 -0.389 0.000 1.258 194 c CA -0.438 55.489 56.329 -0.669 0.000 1.676 194 c CB -0.900 41.182 42.510 -0.713 0.000 2.314 194 c HN 0.980 nan 8.230 nan 0.000 0.509 195 E N 4.305 124.281 120.200 -0.373 0.000 2.199 195 E HA 0.669 5.019 4.350 -0.000 0.000 0.265 195 E C -1.077 175.392 176.600 -0.219 0.000 0.882 195 E CA -0.334 55.929 56.400 -0.228 0.000 0.759 195 E CB 1.716 31.322 29.700 -0.156 0.000 1.148 195 E HN 0.870 nan 8.360 nan 0.000 0.412 196 A N 3.201 125.915 122.820 -0.176 0.000 2.330 196 A HA 0.513 4.833 4.320 -0.000 0.000 0.313 196 A C -0.345 177.179 177.584 -0.101 0.000 1.124 196 A CA -0.630 51.310 52.037 -0.163 0.000 0.774 196 A CB 1.481 20.357 19.000 -0.207 0.000 1.198 196 A HN 0.592 nan 8.150 nan 0.000 0.465 197 T N 0.134 114.644 114.554 -0.073 0.000 2.824 197 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 197 T C -0.543 174.165 174.700 0.013 0.000 0.995 197 T CA -0.414 61.668 62.100 -0.029 0.000 1.009 197 T CB 0.807 69.657 68.868 -0.029 0.000 0.955 197 T HN 0.788 nan 8.240 nan 0.000 0.452 198 H N 2.319 121.336 119.070 -0.088 0.000 2.961 198 H HA 0.310 4.865 4.556 -0.000 0.000 0.371 198 H C 0.823 176.132 175.328 -0.032 0.000 1.190 198 H CA -0.697 55.302 56.048 -0.082 0.000 1.138 198 H CB 2.400 32.089 29.762 -0.123 0.000 1.816 198 H HN 0.862 nan 8.280 nan 0.000 0.551 199 K N 1.169 121.229 120.400 -0.567 0.000 2.280 199 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 199 K C 0.987 177.513 176.600 -0.122 0.000 1.047 199 K CA 1.903 58.017 56.287 -0.288 0.000 0.942 199 K CB -0.021 32.306 32.500 -0.289 0.000 0.739 199 K HN 0.296 nan 8.250 nan 0.000 0.457 200 T N 0.157 114.693 114.554 -0.030 0.000 2.881 200 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 200 T C 0.616 175.365 174.700 0.081 0.000 1.068 200 T CA 1.292 63.467 62.100 0.124 0.000 1.131 200 T CB -0.062 68.999 68.868 0.321 0.000 0.871 200 T HN 0.344 nan 8.240 nan 0.000 0.479 201 S N -0.625 115.112 115.700 0.063 0.000 2.538 201 S HA 0.359 4.829 4.470 -0.000 0.000 0.288 201 S C 1.080 175.687 174.600 0.013 0.000 1.108 201 S CA -0.737 57.486 58.200 0.038 0.000 0.971 201 S CB 1.703 64.928 63.200 0.042 0.000 1.041 201 S HN 0.213 nan 8.310 nan 0.000 0.483 202 T N 2.472 117.029 114.554 0.006 0.000 2.737 202 T HA 0.032 4.382 4.350 -0.000 0.000 0.265 202 T C 0.798 175.495 174.700 -0.006 0.000 1.038 202 T CA 0.830 62.928 62.100 -0.003 0.000 1.144 202 T CB -0.272 68.594 68.868 -0.002 0.000 0.866 202 T HN 0.557 nan 8.240 nan 0.000 0.434 203 S N 2.964 118.662 115.700 -0.005 0.000 2.586 203 S HA 0.411 4.881 4.470 -0.000 0.000 0.274 203 S C -2.394 172.197 174.600 -0.015 0.000 1.281 203 S CA -1.280 56.913 58.200 -0.011 0.000 1.035 203 S CB 0.907 64.101 63.200 -0.010 0.000 0.962 203 S HN 0.272 nan 8.310 nan 0.000 0.512 204 P HA 0.313 nan 4.420 nan 0.000 0.278 204 P C -0.793 176.481 177.300 -0.045 0.000 1.238 204 P CA -0.440 62.637 63.100 -0.039 0.000 0.794 204 P CB 0.416 32.085 31.700 -0.051 0.000 0.955 205 I N 1.946 122.482 120.570 -0.056 0.000 2.416 205 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 205 I C 0.166 176.233 176.117 -0.085 0.000 1.051 205 I CA -0.471 60.792 61.300 -0.062 0.000 1.375 205 I CB 0.856 38.815 38.000 -0.067 0.000 1.407 205 I HN -0.005 nan 8.210 nan 0.000 0.516 206 V N 7.246 127.117 119.914 -0.072 0.000 2.487 206 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 206 V C -0.100 175.952 176.094 -0.070 0.000 1.028 206 V CA -0.791 61.460 62.300 -0.082 0.000 0.860 206 V CB 1.775 33.560 31.823 -0.064 0.000 0.991 206 V HN 0.551 nan 8.190 nan 0.000 0.427 207 K N 2.698 123.046 120.400 -0.087 0.000 2.324 207 K HA 0.809 5.129 4.320 -0.000 0.000 0.253 207 K C -0.927 175.658 176.600 -0.024 0.000 0.932 207 K CA -0.413 55.842 56.287 -0.054 0.000 0.799 207 K CB 2.292 34.750 32.500 -0.070 0.000 1.154 207 K HN 0.692 nan 8.250 nan 0.000 0.425 208 S N 1.576 117.295 115.700 0.030 0.000 2.579 208 S HA 0.752 5.222 4.470 -0.000 0.000 0.272 208 S C -1.273 173.432 174.600 0.175 0.000 1.141 208 S CA -0.871 57.357 58.200 0.046 0.000 0.843 208 S CB 1.190 64.381 63.200 -0.014 0.000 1.122 208 S HN 0.513 nan 8.310 nan 0.000 0.468 209 F N -0.415 119.596 119.950 0.103 0.000 2.643 209 F HA 0.740 5.267 4.527 -0.000 0.000 0.314 209 F C -1.196 174.692 175.800 0.147 0.000 1.096 209 F CA -0.963 57.100 58.000 0.105 0.000 0.953 209 F CB 1.114 40.176 39.000 0.104 0.000 1.345 209 F HN 0.318 nan 8.300 nan 0.000 0.468 210 N N 1.630 120.497 118.700 0.278 0.000 2.372 210 N HA 0.361 5.101 4.740 -0.000 0.000 0.291 210 N C 0.429 176.140 175.510 0.335 0.000 1.024 210 N CA -0.721 52.438 53.050 0.183 0.000 0.873 210 N CB 2.430 40.975 38.487 0.096 0.000 1.206 210 N HN 0.706 nan 8.380 nan 0.000 0.486 211 R N 1.007 121.690 120.500 0.305 0.000 2.127 211 R HA -0.136 4.203 4.340 -0.000 0.000 0.238 211 R C 1.490 177.891 176.300 0.168 0.000 1.134 211 R CA 1.276 57.547 56.100 0.285 0.000 0.975 211 R CB -0.036 30.333 30.300 0.114 0.000 0.865 211 R HN 0.655 nan 8.270 nan 0.000 0.447 212 N N 0.433 119.202 118.700 0.115 0.000 2.216 212 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 212 N C 1.153 176.712 175.510 0.081 0.000 1.017 212 N CA 1.115 54.211 53.050 0.076 0.000 0.861 212 N CB -0.196 38.320 38.487 0.048 0.000 0.986 212 N HN 0.304 nan 8.380 nan 0.000 0.428 213 E N 0.246 120.506 120.200 0.101 0.000 2.358 213 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 213 E C 0.651 177.298 176.600 0.077 0.000 1.010 213 E CA 0.575 57.025 56.400 0.084 0.000 0.856 213 E CB 0.199 29.953 29.700 0.090 0.000 0.795 213 E HN 0.618 nan 8.360 nan 0.000 0.504 214 C N 0.000 119.356 119.300 0.093 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.052 59.018 0.057 0.000 1.963 214 C CB 0.000 27.758 27.740 0.030 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568