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 1stx_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTAVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.465 174.600 -0.225 0.000 1.055 2 S CA 0.000 58.237 58.200 0.062 0.000 1.107 2 S CB 0.000 63.219 63.200 0.031 0.000 0.593 3 L N 1.607 122.549 121.223 -0.469 0.000 1.971 3 L HA 0.055 4.372 4.340 -0.038 0.000 0.215 3 L C 2.669 179.353 176.870 -0.311 0.000 1.072 3 L CA 2.498 56.928 54.840 -0.684 0.000 0.758 3 L CB -0.875 41.003 42.059 -0.302 0.000 0.889 3 L HN 0.903 nan 8.230 nan 0.000 0.433 4 R N -0.642 119.754 120.500 -0.173 0.000 2.091 4 R HA -0.158 4.159 4.340 -0.038 0.000 0.238 4 R C 2.253 178.349 176.300 -0.340 0.000 1.136 4 R CA 1.854 57.717 56.100 -0.394 0.000 0.959 4 R CB -0.325 29.684 30.300 -0.484 0.000 0.856 4 R HN 0.725 nan 8.270 nan 0.000 0.437 5 S N 0.059 115.632 115.700 -0.212 0.000 2.428 5 S HA -0.065 4.382 4.470 -0.038 0.000 0.230 5 S C 1.295 175.811 174.600 -0.141 0.000 1.014 5 S CA 1.010 59.115 58.200 -0.158 0.000 0.957 5 S CB -0.010 63.144 63.200 -0.077 0.000 0.784 5 S HN 0.300 nan 8.310 nan 0.000 0.499 6 D N 1.253 121.576 120.400 -0.129 0.000 2.194 6 D HA 0.079 4.696 4.640 -0.038 0.000 0.204 6 D C 1.824 178.047 176.300 -0.127 0.000 0.964 6 D CA 0.396 54.352 54.000 -0.074 0.000 0.846 6 D CB -0.337 40.486 40.800 0.039 0.000 0.962 6 D HN 0.292 nan 8.370 nan 0.000 0.490 7 L N 1.068 122.174 121.223 -0.195 0.000 2.005 7 L HA -0.057 4.260 4.340 -0.038 0.000 0.207 7 L C 2.170 178.870 176.870 -0.283 0.000 1.072 7 L CA 1.318 56.032 54.840 -0.210 0.000 0.744 7 L CB -0.749 41.181 42.059 -0.215 0.000 0.895 7 L HN -0.049 nan 8.230 nan 0.000 0.433 8 I N 0.117 120.462 120.570 -0.374 0.000 2.185 8 I HA -0.387 3.760 4.170 -0.038 0.000 0.246 8 I C 2.131 177.828 176.117 -0.699 0.000 1.088 8 I CA 1.544 62.504 61.300 -0.566 0.000 1.347 8 I CB -0.490 37.210 38.000 -0.500 0.000 1.041 8 I HN 0.437 nan 8.210 nan 0.000 0.415 9 N N 0.694 119.177 118.700 -0.361 0.000 2.171 9 N HA -0.063 4.654 4.740 -0.038 0.000 0.184 9 N C 1.899 177.356 175.510 -0.089 0.000 1.021 9 N CA 1.458 54.410 53.050 -0.163 0.000 0.854 9 N CB -0.274 38.192 38.487 -0.036 0.000 0.994 9 N HN 0.343 nan 8.380 nan 0.000 0.426 10 A N 1.255 124.013 122.820 -0.104 0.000 1.933 10 A HA -0.055 4.242 4.320 -0.038 0.000 0.218 10 A C 2.339 179.897 177.584 -0.042 0.000 1.175 10 A CA 0.946 52.951 52.037 -0.053 0.000 0.628 10 A CB -0.657 18.305 19.000 -0.063 0.000 0.814 10 A HN 0.209 nan 8.150 nan 0.000 0.444 11 L N -2.070 119.082 121.223 -0.118 0.000 2.156 11 L HA -0.139 4.178 4.340 -0.038 0.000 0.208 11 L C 2.517 179.422 176.870 0.058 0.000 1.095 11 L CA 0.888 55.691 54.840 -0.062 0.000 0.770 11 L CB -0.580 41.367 42.059 -0.187 0.000 0.914 11 L HN 0.382 nan 8.230 nan 0.000 0.439 12 Y N 0.379 120.690 120.300 0.018 0.000 2.163 12 Y HA -0.215 4.311 4.550 -0.039 0.000 0.288 12 Y C 2.537 178.470 175.900 0.056 0.000 1.136 12 Y CA 0.613 58.733 58.100 0.034 0.000 1.147 12 Y CB -0.752 37.723 38.460 0.024 0.000 0.987 12 Y HN 0.210 nan 8.280 nan 0.000 0.509 13 D N -0.217 120.307 120.400 0.207 0.000 2.144 13 D HA -0.158 4.459 4.640 -0.038 0.000 0.199 13 D C 2.045 178.431 176.300 0.143 0.000 0.984 13 D CA 1.342 55.424 54.000 0.136 0.000 0.834 13 D CB -0.141 40.714 40.800 0.091 0.000 0.955 13 D HN 0.322 nan 8.370 nan 0.000 0.465 14 E N 1.002 121.314 120.200 0.187 0.000 2.072 14 E HA -0.163 4.164 4.350 -0.038 0.000 0.191 14 E C 1.665 178.569 176.600 0.508 0.000 0.985 14 E CA 0.971 57.551 56.400 0.300 0.000 0.801 14 E CB -0.209 29.563 29.700 0.121 0.000 0.750 14 E HN 0.088 nan 8.360 nan 0.000 0.452 15 N N -0.774 118.204 118.700 0.463 0.000 2.331 15 N HA -0.136 4.581 4.740 -0.038 0.000 0.180 15 N C 1.721 177.368 175.510 0.229 0.000 1.019 15 N CA 1.084 54.388 53.050 0.423 0.000 0.881 15 N CB -0.098 38.580 38.487 0.318 0.000 0.972 15 N HN -0.006 nan 8.380 nan 0.000 0.435 16 Q N -0.057 119.842 119.800 0.165 0.000 2.123 16 Q HA 0.098 4.415 4.340 -0.038 0.000 0.199 16 Q C 1.832 177.836 176.000 0.007 0.000 0.966 16 Q CA 1.410 57.256 55.803 0.072 0.000 0.845 16 Q CB -0.136 28.634 28.738 0.052 0.000 0.907 16 Q HN 0.600 nan 8.270 nan 0.000 0.439 17 K N -1.515 118.846 120.400 -0.064 0.000 2.262 17 K HA 0.076 4.373 4.320 -0.038 0.000 0.200 17 K C -0.290 176.022 176.600 -0.481 0.000 1.049 17 K CA 0.450 56.513 56.287 -0.373 0.000 0.979 17 K CB 0.429 32.509 32.500 -0.700 0.000 0.773 17 K HN 0.293 nan 8.250 nan 0.000 0.474 18 Y N 0.410 120.847 120.300 0.229 0.000 2.425 18 Y HA 0.303 4.830 4.550 -0.039 0.000 0.344 18 Y C -0.727 175.289 175.900 0.194 0.000 0.969 18 Y CA -1.601 56.649 58.100 0.249 0.000 1.052 18 Y CB 1.573 40.260 38.460 0.378 0.000 1.215 18 Y HN -0.171 nan 8.280 nan 0.000 0.451 19 D N 2.234 122.815 120.400 0.303 0.000 2.440 19 D HA 0.321 4.938 4.640 -0.038 0.000 0.239 19 D C -0.684 175.730 176.300 0.191 0.000 1.084 19 D CA -0.307 53.821 54.000 0.214 0.000 0.843 19 D CB 2.352 43.268 40.800 0.194 0.000 1.097 19 D HN 0.218 nan 8.370 nan 0.000 0.531 20 V N 1.934 121.904 119.914 0.093 0.000 2.655 20 V HA -0.001 4.096 4.120 -0.038 0.000 0.300 20 V C 1.496 177.667 176.094 0.128 0.000 1.044 20 V CA -0.064 62.280 62.300 0.073 0.000 1.095 20 V CB 0.805 32.590 31.823 -0.062 0.000 0.952 20 V HN 0.866 nan 8.190 nan 0.000 0.485 21 C N 1.734 121.078 119.300 0.074 0.000 3.657 21 C HA 0.782 5.219 4.460 -0.038 0.000 0.291 21 C C 0.599 175.588 174.990 -0.002 0.000 1.572 21 C CA -0.059 58.981 59.018 0.037 0.000 1.818 21 C CB -0.912 26.819 27.740 -0.016 0.000 2.903 21 C HN 1.266 nan 8.230 nan 0.000 0.632 22 G N 1.183 109.994 108.800 0.019 0.000 2.313 22 G HA2 0.461 4.398 3.960 -0.038 0.000 0.296 22 G HA3 0.461 4.398 3.960 -0.038 0.000 0.296 22 G C -1.531 173.402 174.900 0.056 0.000 1.356 22 G CA -0.253 44.868 45.100 0.035 0.000 0.833 22 G HN 0.964 nan 8.290 nan 0.000 0.552 23 I N -1.261 119.370 120.570 0.102 0.000 2.460 23 I HA 0.875 5.022 4.170 -0.038 0.000 0.298 23 I C -0.325 175.892 176.117 0.168 0.000 0.989 23 I CA -1.150 60.206 61.300 0.095 0.000 1.173 23 I CB 1.965 39.996 38.000 0.052 0.000 1.338 23 I HN 0.626 nan 8.210 nan 0.000 0.456 24 I N 4.291 124.932 120.570 0.119 0.000 2.693 24 I HA 0.569 4.716 4.170 -0.038 0.000 0.303 24 I C 0.070 176.260 176.117 0.122 0.000 1.025 24 I CA -0.318 61.066 61.300 0.141 0.000 1.086 24 I CB 2.128 40.181 38.000 0.088 0.000 1.268 24 I HN 0.951 nan 8.210 nan 0.000 0.440 25 S N 4.737 120.527 115.700 0.150 0.000 2.638 25 S HA 0.591 5.038 4.470 -0.038 0.000 0.298 25 S C 0.854 175.497 174.600 0.073 0.000 1.111 25 S CA -0.113 58.152 58.200 0.108 0.000 1.027 25 S CB 1.729 65.023 63.200 0.158 0.000 1.064 25 S HN 0.838 nan 8.310 nan 0.000 0.525 26 A N 0.708 123.557 122.820 0.048 0.000 2.076 26 A HA -0.047 4.250 4.320 -0.038 0.000 0.220 26 A C 1.470 179.076 177.584 0.037 0.000 1.160 26 A CA 1.655 53.712 52.037 0.035 0.000 0.653 26 A CB -0.858 18.155 19.000 0.022 0.000 0.801 26 A HN 0.859 nan 8.150 nan 0.000 0.455 27 E N -1.584 118.644 120.200 0.048 0.000 2.479 27 E HA 0.347 4.674 4.350 -0.038 0.000 0.193 27 E C 1.192 177.818 176.600 0.044 0.000 1.049 27 E CA 0.659 57.085 56.400 0.042 0.000 0.870 27 E CB -0.075 29.652 29.700 0.046 0.000 0.944 27 E HN 0.716 nan 8.360 nan 0.000 0.492 28 G N 1.010 109.842 108.800 0.054 0.000 2.175 28 G HA2 -0.348 3.589 3.960 -0.038 0.000 0.244 28 G HA3 -0.348 3.589 3.960 -0.038 0.000 0.244 28 G C 0.285 175.214 174.900 0.048 0.000 0.982 28 G CA 0.165 45.294 45.100 0.048 0.000 0.641 28 G HN 0.258 nan 8.290 nan 0.000 0.527 29 K N 0.590 121.028 120.400 0.064 0.000 2.276 29 K HA 0.651 4.948 4.320 -0.038 0.000 0.283 29 K C 0.154 176.772 176.600 0.030 0.000 1.044 29 K CA -0.552 55.743 56.287 0.013 0.000 0.944 29 K CB 0.280 32.797 32.500 0.029 0.000 1.012 29 K HN 0.239 nan 8.250 nan 0.000 0.472 30 I N 4.836 125.368 120.570 -0.064 0.000 2.404 30 I HA 0.232 4.379 4.170 -0.038 0.000 0.293 30 I C -1.021 175.015 176.117 -0.136 0.000 0.992 30 I CA -1.041 60.270 61.300 0.019 0.000 1.149 30 I CB 1.067 39.108 38.000 0.067 0.000 1.315 30 I HN 0.533 nan 8.210 nan 0.000 0.446 31 Y N 6.242 126.590 120.300 0.080 0.000 2.352 31 Y HA 0.461 4.988 4.550 -0.038 0.000 0.339 31 Y C -2.310 173.627 175.900 0.061 0.000 0.992 31 Y CA -2.856 55.291 58.100 0.079 0.000 1.100 31 Y CB 0.883 39.366 38.460 0.039 0.000 1.192 31 Y HN 0.348 nan 8.280 nan 0.000 0.458 32 P HA 0.203 nan 4.420 nan 0.000 0.274 32 P C -0.691 176.652 177.300 0.073 0.000 1.256 32 P CA -0.423 62.727 63.100 0.083 0.000 0.795 32 P CB 0.814 32.562 31.700 0.080 0.000 1.038 33 L N 0.109 121.349 121.223 0.028 0.000 2.379 33 L HA 0.567 4.884 4.340 -0.038 0.000 0.269 33 L C 1.300 178.170 176.870 0.001 0.000 1.084 33 L CA -0.475 54.367 54.840 0.003 0.000 0.802 33 L CB 0.409 42.459 42.059 -0.015 0.000 1.175 33 L HN 0.408 nan 8.230 nan 0.000 0.448 34 G N -0.470 108.317 108.800 -0.022 0.000 2.528 34 G HA2 0.339 4.276 3.960 -0.038 0.000 0.289 34 G HA3 0.339 4.276 3.960 -0.038 0.000 0.289 34 G C 0.647 175.528 174.900 -0.032 0.000 1.192 34 G CA 0.029 45.117 45.100 -0.019 0.000 0.921 34 G HN 0.720 nan 8.290 nan 0.000 0.512 35 S N -0.862 114.828 115.700 -0.017 0.000 2.524 35 S HA 0.038 4.485 4.470 -0.038 0.000 0.216 35 S C 0.604 175.204 174.600 0.000 0.000 0.987 35 S CA 0.321 58.521 58.200 -0.000 0.000 0.909 35 S CB -0.200 63.011 63.200 0.019 0.000 0.781 35 S HN 0.700 nan 8.310 nan 0.000 0.521 36 D N 1.487 121.872 120.400 -0.024 0.000 2.358 36 D HA 0.118 4.735 4.640 -0.038 0.000 0.244 36 D C 0.481 176.785 176.300 0.006 0.000 1.163 36 D CA -0.175 53.818 54.000 -0.012 0.000 0.945 36 D CB 0.342 41.128 40.800 -0.024 0.000 1.152 36 D HN 0.008 nan 8.370 nan 0.000 0.451 37 T N 0.136 114.742 114.554 0.087 0.000 3.035 37 T HA 0.024 4.351 4.350 -0.038 0.000 0.268 37 T C 1.809 176.529 174.700 0.034 0.000 1.109 37 T CA 1.002 63.189 62.100 0.144 0.000 1.119 37 T CB -0.192 68.849 68.868 0.287 0.000 0.900 37 T HN 0.598 nan 8.240 nan 0.000 0.503 38 A N 1.278 124.103 122.820 0.008 0.000 1.865 38 A HA -0.076 4.221 4.320 -0.038 0.000 0.217 38 A C 2.542 180.086 177.584 -0.066 0.000 1.191 38 A CA 1.519 53.547 52.037 -0.014 0.000 0.623 38 A CB -1.046 17.947 19.000 -0.013 0.000 0.826 38 A HN 0.358 nan 8.150 nan 0.000 0.444 39 V N -0.023 119.832 119.914 -0.099 0.000 2.270 39 V HA -0.222 3.875 4.120 -0.038 0.000 0.245 39 V C 2.562 178.479 176.094 -0.294 0.000 1.043 39 V CA 1.964 64.168 62.300 -0.159 0.000 1.014 39 V CB -0.766 30.971 31.823 -0.143 0.000 0.645 39 V HN 0.556 nan 8.190 nan 0.000 0.447 40 L N 0.110 121.093 121.223 -0.399 0.000 2.201 40 L HA -0.123 4.194 4.340 -0.038 0.000 0.212 40 L C 2.715 179.121 176.870 -0.773 0.000 1.105 40 L CA 1.487 55.847 54.840 -0.801 0.000 0.775 40 L CB -0.638 40.822 42.059 -0.998 0.000 0.913 40 L HN 0.441 nan 8.230 nan 0.000 0.440 41 S N -0.365 115.159 115.700 -0.292 0.000 2.359 41 S HA -0.229 4.218 4.470 -0.038 0.000 0.224 41 S C 2.028 176.532 174.600 -0.160 0.000 1.035 41 S CA 2.264 60.407 58.200 -0.094 0.000 1.018 41 S CB -0.262 62.959 63.200 0.034 0.000 0.876 41 S HN 0.420 nan 8.310 nan 0.000 0.448 42 T N 3.054 117.501 114.554 -0.177 0.000 2.708 42 T HA -0.041 4.286 4.350 -0.038 0.000 0.266 42 T C 1.808 176.382 174.700 -0.210 0.000 1.037 42 T CA 1.556 63.569 62.100 -0.145 0.000 1.146 42 T CB -0.371 68.424 68.868 -0.122 0.000 0.865 42 T HN 0.346 nan 8.240 nan 0.000 0.435 43 I N 0.893 121.236 120.570 -0.377 0.000 2.208 43 I HA -0.097 4.050 4.170 -0.038 0.000 0.245 43 I C 2.118 178.018 176.117 -0.363 0.000 1.097 43 I CA 1.390 62.446 61.300 -0.407 0.000 1.363 43 I CB -1.550 36.090 38.000 -0.600 0.000 1.051 43 I HN 0.183 nan 8.210 nan 0.000 0.413 44 F N 1.546 121.293 119.950 -0.338 0.000 2.146 44 F HA -0.105 4.399 4.527 -0.039 0.000 0.298 44 F C 2.602 178.249 175.800 -0.255 0.000 1.096 44 F CA 0.716 58.383 58.000 -0.555 0.000 1.275 44 F CB -1.204 37.112 39.000 -1.139 0.000 1.008 44 F HN 0.217 nan 8.300 nan 0.000 0.480 45 E N 0.432 120.652 120.200 0.032 0.000 2.051 45 E HA -0.195 4.132 4.350 -0.038 0.000 0.192 45 E C 2.353 179.062 176.600 0.181 0.000 0.991 45 E CA 1.329 57.822 56.400 0.155 0.000 0.799 45 E CB -0.588 29.187 29.700 0.124 0.000 0.748 45 E HN 0.385 nan 8.360 nan 0.000 0.449 46 L N 0.172 121.458 121.223 0.106 0.000 2.083 46 L HA -0.164 4.153 4.340 -0.038 0.000 0.209 46 L C 2.491 179.449 176.870 0.147 0.000 1.083 46 L CA 0.838 55.744 54.840 0.110 0.000 0.752 46 L CB -0.418 41.671 42.059 0.049 0.000 0.899 46 L HN 0.078 nan 8.230 nan 0.000 0.433 47 F N 0.630 120.580 119.950 0.001 0.000 2.161 47 F HA -0.245 4.259 4.527 -0.039 0.000 0.300 47 F C 2.521 178.352 175.800 0.051 0.000 1.089 47 F CA 1.732 59.743 58.000 0.018 0.000 1.282 47 F CB -0.176 38.843 39.000 0.031 0.000 1.010 47 F HN -0.052 nan 8.300 nan 0.000 0.485 48 S N 0.082 115.879 115.700 0.161 0.000 2.436 48 S HA -0.073 4.374 4.470 -0.038 0.000 0.228 48 S C 1.874 176.439 174.600 -0.058 0.000 1.014 48 S CA 0.632 58.875 58.200 0.072 0.000 0.950 48 S CB -0.210 63.120 63.200 0.216 0.000 0.784 48 S HN 0.373 nan 8.310 nan 0.000 0.504 49 R N 1.433 121.975 120.500 0.069 0.000 2.094 49 R HA -0.116 4.201 4.340 -0.038 0.000 0.239 49 R C -0.653 175.627 176.300 -0.033 0.000 1.137 49 R CA 1.834 57.997 56.100 0.105 0.000 0.943 49 R CB -1.772 28.679 30.300 0.251 0.000 0.850 49 R HN 0.342 nan 8.270 nan 0.000 0.433 50 P HA -0.132 nan 4.420 nan 0.000 0.215 50 P C 1.080 178.312 177.300 -0.115 0.000 1.153 50 P CA 1.267 64.316 63.100 -0.086 0.000 0.853 50 P CB -0.016 31.611 31.700 -0.121 0.000 0.788 51 I N -1.257 119.215 120.570 -0.162 0.000 2.142 51 I HA -0.229 3.918 4.170 -0.038 0.000 0.240 51 I C 2.320 178.350 176.117 -0.145 0.000 1.078 51 I CA 1.467 62.679 61.300 -0.148 0.000 1.343 51 I CB -0.703 37.199 38.000 -0.163 0.000 1.046 51 I HN -0.143 nan 8.210 nan 0.000 0.405 52 I N 0.727 121.164 120.570 -0.222 0.000 2.163 52 I HA -0.327 3.820 4.170 -0.038 0.000 0.243 52 I C 2.365 178.383 176.117 -0.165 0.000 1.085 52 I CA 1.858 62.991 61.300 -0.278 0.000 1.347 52 I CB -0.599 37.019 38.000 -0.637 0.000 1.044 52 I HN 0.337 nan 8.210 nan 0.000 0.408 53 N N 1.208 119.838 118.700 -0.116 0.000 2.120 53 N HA -0.248 4.469 4.740 -0.038 0.000 0.188 53 N C 1.856 177.359 175.510 -0.012 0.000 1.024 53 N CA 1.514 54.546 53.050 -0.029 0.000 0.852 53 N CB -0.098 38.392 38.487 0.006 0.000 1.003 53 N HN 0.180 nan 8.380 nan 0.000 0.424 54 K N 0.108 120.492 120.400 -0.026 0.000 2.009 54 K HA -0.131 4.166 4.320 -0.038 0.000 0.210 54 K C 1.702 178.319 176.600 0.028 0.000 1.049 54 K CA 1.488 57.772 56.287 -0.005 0.000 0.929 54 K CB -0.149 32.340 32.500 -0.019 0.000 0.714 54 K HN 0.147 nan 8.250 nan 0.000 0.440 55 I N 1.486 122.070 120.570 0.023 0.000 2.179 55 I HA -0.201 3.946 4.170 -0.038 0.000 0.242 55 I C 2.624 178.839 176.117 0.163 0.000 1.088 55 I CA 1.549 62.903 61.300 0.091 0.000 1.357 55 I CB -1.785 36.221 38.000 0.012 0.000 1.051 55 I HN 0.268 nan 8.210 nan 0.000 0.409 56 A N 0.480 123.348 122.820 0.080 0.000 1.972 56 A HA -0.202 4.095 4.320 -0.038 0.000 0.219 56 A C 2.268 179.970 177.584 0.198 0.000 1.169 56 A CA 1.545 53.661 52.037 0.132 0.000 0.635 56 A CB -0.557 18.471 19.000 0.047 0.000 0.810 56 A HN 0.514 nan 8.150 nan 0.000 0.446 57 E N -0.518 119.747 120.200 0.109 0.000 2.046 57 E HA -0.183 4.144 4.350 -0.038 0.000 0.190 57 E C 2.069 178.708 176.600 0.065 0.000 0.982 57 E CA 1.193 57.633 56.400 0.066 0.000 0.800 57 E CB -0.172 29.544 29.700 0.027 0.000 0.756 57 E HN 0.686 nan 8.360 nan 0.000 0.449 58 K N 0.782 121.227 120.400 0.076 0.000 2.059 58 K HA -0.222 4.075 4.320 -0.038 0.000 0.212 58 K C 1.200 177.761 176.600 -0.065 0.000 1.050 58 K CA 1.695 57.986 56.287 0.007 0.000 0.927 58 K CB -0.152 32.371 32.500 0.038 0.000 0.714 58 K HN 0.160 nan 8.250 nan 0.000 0.447 59 H N -1.166 117.964 119.070 0.100 0.000 2.567 59 H HA 0.235 4.768 4.556 -0.038 0.000 0.294 59 H C 0.483 175.842 175.328 0.051 0.000 1.050 59 H CA 0.580 56.716 56.048 0.146 0.000 1.168 59 H CB 0.540 30.481 29.762 0.298 0.000 1.422 59 H HN 0.548 nan 8.280 nan 0.000 0.562 60 G N 0.287 109.110 108.800 0.039 0.000 2.273 60 G HA2 -0.323 3.614 3.960 -0.038 0.000 0.280 60 G HA3 -0.323 3.614 3.960 -0.038 0.000 0.280 60 G C -0.589 174.171 174.900 -0.234 0.000 1.047 60 G CA -0.069 44.964 45.100 -0.111 0.000 0.869 60 G HN 0.409 nan 8.290 nan 0.000 0.502 61 Y N -0.771 119.497 120.300 -0.054 0.000 2.377 61 Y HA 0.584 5.111 4.550 -0.038 0.000 0.339 61 Y C 0.907 176.690 175.900 -0.196 0.000 1.011 61 Y CA -1.395 56.627 58.100 -0.129 0.000 1.093 61 Y CB 1.159 39.575 38.460 -0.073 0.000 1.201 61 Y HN 0.077 nan 8.280 nan 0.000 0.455 62 I N 4.680 125.095 120.570 -0.258 0.000 2.529 62 I HA 0.154 4.301 4.170 -0.038 0.000 0.284 62 I C -0.060 175.961 176.117 -0.160 0.000 1.082 62 I CA -0.322 60.772 61.300 -0.343 0.000 1.406 62 I CB 0.866 38.385 38.000 -0.803 0.000 1.405 62 I HN 0.375 nan 8.210 nan 0.000 0.548 63 V N 3.710 123.620 119.914 -0.006 0.000 2.555 63 V HA 0.699 4.796 4.120 -0.038 0.000 0.302 63 V C -0.560 175.632 176.094 0.163 0.000 1.038 63 V CA -0.591 61.779 62.300 0.117 0.000 0.887 63 V CB 1.884 33.791 31.823 0.141 0.000 0.991 63 V HN 0.904 nan 8.190 nan 0.000 0.434 64 E N 2.596 122.933 120.200 0.228 0.000 2.274 64 E HA 0.450 4.777 4.350 -0.038 0.000 0.269 64 E C -0.893 175.772 176.600 0.109 0.000 0.891 64 E CA -0.531 55.985 56.400 0.193 0.000 0.784 64 E CB 2.218 32.103 29.700 0.308 0.000 1.225 64 E HN 0.896 nan 8.360 nan 0.000 0.412 65 E N 3.603 123.808 120.200 0.008 0.000 2.283 65 E HA 0.319 4.646 4.350 -0.038 0.000 0.267 65 E C -2.260 174.276 176.600 -0.106 0.000 1.045 65 E CA -2.104 54.212 56.400 -0.141 0.000 0.884 65 E CB 0.950 30.532 29.700 -0.196 0.000 1.106 65 E HN 0.382 nan 8.360 nan 0.000 0.408 66 P HA -0.063 nan 4.420 nan 0.000 0.265 66 P C 0.218 177.451 177.300 -0.113 0.000 1.187 66 P CA 0.027 63.058 63.100 -0.114 0.000 0.766 66 P CB 0.582 32.231 31.700 -0.085 0.000 0.820 67 K N 0.271 120.591 120.400 -0.133 0.000 2.314 67 K HA 0.026 4.323 4.320 -0.038 0.000 0.198 67 K C 0.839 177.355 176.600 -0.140 0.000 1.045 67 K CA 0.938 57.154 56.287 -0.118 0.000 0.988 67 K CB -0.165 32.265 32.500 -0.116 0.000 0.783 67 K HN 0.651 nan 8.250 nan 0.000 0.484 68 Q N 0.039 119.713 119.800 -0.209 0.000 2.297 68 Q HA 0.381 4.698 4.340 -0.038 0.000 0.268 68 Q C -0.563 175.361 176.000 -0.127 0.000 1.045 68 Q CA -0.915 54.749 55.803 -0.232 0.000 0.861 68 Q CB 1.015 29.463 28.738 -0.483 0.000 1.344 68 Q HN 0.026 nan 8.270 nan 0.000 0.452 69 Q N 1.758 121.528 119.800 -0.050 0.000 2.392 69 Q HA 0.019 4.336 4.340 -0.038 0.000 0.262 69 Q C -0.122 175.963 176.000 0.141 0.000 1.003 69 Q CA 0.118 55.938 55.803 0.029 0.000 0.888 69 Q CB 0.271 29.021 28.738 0.020 0.000 1.260 69 Q HN 0.796 nan 8.270 nan 0.000 0.435 70 N N 0.251 119.021 118.700 0.115 0.000 2.702 70 N HA -0.256 4.461 4.740 -0.038 0.000 0.261 70 N C -1.556 174.070 175.510 0.193 0.000 0.965 70 N CA 0.954 54.084 53.050 0.134 0.000 0.795 70 N CB -1.486 37.053 38.487 0.086 0.000 0.909 70 N HN 0.494 nan 8.380 nan 0.000 0.546 71 H N -0.431 118.665 119.070 0.043 0.000 2.547 71 H HA 0.422 4.958 4.556 -0.035 0.000 0.342 71 H C -0.786 174.578 175.328 0.059 0.000 1.048 71 H CA -0.905 55.179 56.048 0.060 0.000 1.204 71 H CB 0.626 30.390 29.762 0.005 0.000 1.493 71 H HN 0.376 nan 8.280 nan 0.000 0.511 72 Y N 6.120 126.410 120.300 -0.016 0.000 2.301 72 Y HA 0.385 4.914 4.550 -0.036 0.000 0.328 72 Y C -2.660 173.129 175.900 -0.185 0.000 1.242 72 Y CA -2.009 56.020 58.100 -0.118 0.000 1.323 72 Y CB 0.954 39.279 38.460 -0.224 0.000 1.266 72 Y HN 0.454 nan 8.280 nan 0.000 0.527 73 P HA 0.162 nan 4.420 nan 0.000 0.285 73 P C -0.619 176.416 177.300 -0.442 0.000 1.285 73 P CA -0.253 62.184 63.100 -1.105 0.000 0.854 73 P CB 1.564 32.475 31.700 -1.314 0.000 1.180 74 D N -0.569 119.641 120.400 -0.317 0.000 2.218 74 D HA -0.021 4.596 4.640 -0.038 0.000 0.204 74 D C 0.007 175.821 176.300 -0.809 0.000 0.976 74 D CA 1.813 55.552 54.000 -0.435 0.000 0.853 74 D CB -0.154 40.493 40.800 -0.255 0.000 0.939 74 D HN 0.346 nan 8.370 nan 0.000 0.481 75 F N -0.894 119.007 119.950 -0.081 0.000 2.588 75 F HA 0.251 4.756 4.527 -0.037 0.000 0.318 75 F C -0.233 175.562 175.800 -0.009 0.000 1.155 75 F CA -0.803 57.185 58.000 -0.020 0.000 0.967 75 F CB 2.094 41.093 39.000 -0.002 0.000 1.236 75 F HN -0.522 nan 8.300 nan 0.000 0.455 76 T N 5.017 119.715 114.554 0.241 0.000 2.791 76 T HA 0.661 4.988 4.350 -0.038 0.000 0.288 76 T C -0.446 174.433 174.700 0.299 0.000 0.999 76 T CA -0.505 61.776 62.100 0.301 0.000 0.952 76 T CB 0.568 69.687 68.868 0.419 0.000 0.938 76 T HN 0.308 nan 8.240 nan 0.000 0.444 77 L N 4.575 125.911 121.223 0.188 0.000 2.330 77 L HA 0.836 5.153 4.340 -0.038 0.000 0.271 77 L C -0.699 176.358 176.870 0.313 0.000 1.013 77 L CA -1.275 53.651 54.840 0.144 0.000 0.816 77 L CB 1.458 43.433 42.059 -0.140 0.000 1.287 77 L HN 0.804 nan 8.230 nan 0.000 0.435 78 Y N -0.660 119.794 120.300 0.256 0.000 0.000 78 Y HA 0.433 4.960 4.550 -0.038 0.000 0.000 78 Y C -1.817 174.142 175.900 0.099 0.000 0.000 78 Y CA -1.559 56.680 58.100 0.233 0.000 0.000 78 Y CB 0.884 39.309 38.460 -0.058 0.000 0.000 78 Y HN 0.364 nan 8.280 nan 0.000 0.000 79 K N 1.924 122.329 120.400 0.007 0.000 2.138 79 K HA 0.428 4.725 4.320 -0.038 0.000 0.263 79 K C -2.412 174.207 176.600 0.032 0.000 0.965 79 K CA -1.988 54.178 56.287 -0.201 0.000 0.868 79 K CB 1.845 34.169 32.500 -0.293 0.000 1.083 79 K HN 0.373 nan 8.250 nan 0.000 0.443 80 P HA -0.146 nan 4.420 nan 0.000 0.221 80 P C 0.903 178.221 177.300 0.030 0.000 1.150 80 P CA 0.975 64.124 63.100 0.082 0.000 0.800 80 P CB 0.282 31.994 31.700 0.020 0.000 0.787 81 S N -0.777 114.911 115.700 -0.021 0.000 2.650 81 S HA 0.003 4.450 4.470 -0.038 0.000 0.219 81 S C 0.596 175.178 174.600 -0.031 0.000 0.960 81 S CA 0.223 58.404 58.200 -0.031 0.000 0.925 81 S CB -0.780 62.391 63.200 -0.049 0.000 0.775 81 S HN 0.135 nan 8.310 nan 0.000 0.525 82 E N 0.400 120.590 120.200 -0.016 0.000 4.120 82 E HA 0.175 4.502 4.350 -0.038 0.000 0.202 82 E C -2.491 174.081 176.600 -0.046 0.000 1.067 82 E CA -1.335 55.049 56.400 -0.027 0.000 1.424 82 E CB 0.735 30.423 29.700 -0.021 0.000 1.164 82 E HN 0.295 nan 8.360 nan 0.000 0.439 83 P HA -0.182 nan 4.420 nan 0.000 0.219 83 P C 0.477 177.603 177.300 -0.290 0.000 1.145 83 P CA 1.359 64.335 63.100 -0.207 0.000 0.813 83 P CB 0.096 31.694 31.700 -0.170 0.000 0.771 84 N N -1.708 116.874 118.700 -0.197 0.000 2.275 84 N HA 0.075 4.792 4.740 -0.038 0.000 0.236 84 N C 0.475 175.875 175.510 -0.183 0.000 1.154 84 N CA -0.042 52.885 53.050 -0.206 0.000 0.866 84 N CB 0.364 38.772 38.487 -0.132 0.000 1.093 84 N HN 0.076 nan 8.380 nan 0.000 0.515 85 K N 1.554 121.854 120.400 -0.167 0.000 3.202 85 K HA 0.202 4.498 4.320 -0.038 0.000 0.206 85 K C -0.546 175.977 176.600 -0.128 0.000 1.142 85 K CA -0.215 56.003 56.287 -0.116 0.000 0.979 85 K CB 0.280 32.754 32.500 -0.044 0.000 0.863 85 K HN -0.029 nan 8.250 nan 0.000 0.479 86 K N 0.804 121.037 120.400 -0.279 0.000 2.126 86 K HA 0.356 4.653 4.320 -0.038 0.000 0.257 86 K C -0.084 176.372 176.600 -0.240 0.000 1.007 86 K CA -0.275 55.828 56.287 -0.306 0.000 0.928 86 K CB 1.204 33.269 32.500 -0.725 0.000 1.013 86 K HN 0.185 nan 8.250 nan 0.000 0.473 87 I N 1.536 121.998 120.570 -0.179 0.000 2.406 87 I HA 0.278 4.425 4.170 -0.038 0.000 0.290 87 I C -0.471 175.565 176.117 -0.136 0.000 0.999 87 I CA -0.822 60.275 61.300 -0.339 0.000 1.124 87 I CB 1.927 39.516 38.000 -0.686 0.000 1.289 87 I HN 0.577 nan 8.210 nan 0.000 0.441 88 A N 8.075 130.794 122.820 -0.168 0.000 2.276 88 A HA 0.815 5.112 4.320 -0.038 0.000 0.316 88 A C -0.550 176.978 177.584 -0.093 0.000 1.229 88 A CA -0.387 51.577 52.037 -0.123 0.000 0.851 88 A CB 0.425 19.269 19.000 -0.261 0.000 1.165 88 A HN 0.684 nan 8.150 nan 0.000 0.513 89 I N 2.074 122.646 120.570 0.002 0.000 2.418 89 I HA 0.327 4.474 4.170 -0.038 0.000 0.287 89 I C -1.175 175.049 176.117 0.178 0.000 1.008 89 I CA -0.532 60.859 61.300 0.153 0.000 1.104 89 I CB 2.168 40.286 38.000 0.196 0.000 1.264 89 I HN 0.553 nan 8.210 nan 0.000 0.438 90 D N 6.452 126.968 120.400 0.192 0.000 2.502 90 D HA 0.453 5.070 4.640 -0.038 0.000 0.249 90 D C -0.592 175.829 176.300 0.201 0.000 1.092 90 D CA -0.375 53.739 54.000 0.191 0.000 0.839 90 D CB 1.619 42.580 40.800 0.267 0.000 1.264 90 D HN 0.129 nan 8.370 nan 0.000 0.511 91 I N 3.154 123.863 120.570 0.231 0.000 2.428 91 I HA 0.341 4.488 4.170 -0.038 0.000 0.289 91 I C 0.320 176.566 176.117 0.215 0.000 1.019 91 I CA -0.389 61.050 61.300 0.233 0.000 1.351 91 I CB 0.555 38.739 38.000 0.307 0.000 1.412 91 I HN 0.170 nan 8.210 nan 0.000 0.513 92 K N 4.090 124.614 120.400 0.206 0.000 2.468 92 K HA 0.605 4.902 4.320 -0.038 0.000 0.252 92 K C -0.759 176.113 176.600 0.452 0.000 0.932 92 K CA -0.600 55.857 56.287 0.284 0.000 0.794 92 K CB 2.601 35.233 32.500 0.219 0.000 1.241 92 K HN 0.553 nan 8.250 nan 0.000 0.428 93 T N 0.375 115.231 114.554 0.503 0.000 2.907 93 T HA 0.620 4.947 4.350 -0.038 0.000 0.292 93 T C -0.696 174.221 174.700 0.362 0.000 1.043 93 T CA -0.482 61.943 62.100 0.542 0.000 1.003 93 T CB 2.166 71.334 68.868 0.500 0.000 1.084 93 T HN 0.538 nan 8.240 nan 0.000 0.483 94 T N 1.147 115.813 114.554 0.187 0.000 2.792 94 T HA 0.674 5.001 4.350 -0.038 0.000 0.303 94 T C -1.991 172.610 174.700 -0.164 0.000 1.310 94 T CA -0.682 61.344 62.100 -0.123 0.000 1.007 94 T CB 1.060 69.520 68.868 -0.680 0.000 1.335 94 T HN 0.584 nan 8.240 nan 0.000 0.504 95 Y N -0.247 119.831 120.300 -0.370 0.000 2.633 95 Y HA 0.868 5.394 4.550 -0.041 0.000 0.339 95 Y C -0.347 175.339 175.900 -0.357 0.000 1.045 95 Y CA -0.885 56.825 58.100 -0.650 0.000 1.098 95 Y CB 1.247 39.167 38.460 -0.900 0.000 1.296 95 Y HN 0.720 nan 8.280 nan 0.000 0.494 96 T N -1.167 113.155 114.554 -0.388 0.000 2.906 96 T HA 0.368 4.695 4.350 -0.038 0.000 0.295 96 T C -0.299 174.418 174.700 0.029 0.000 1.061 96 T CA -0.954 60.984 62.100 -0.269 0.000 1.000 96 T CB 1.697 70.476 68.868 -0.149 0.000 1.103 96 T HN 0.722 nan 8.240 nan 0.000 0.486 97 N N 0.603 119.334 118.700 0.052 0.000 2.395 97 N HA 0.152 4.869 4.740 -0.038 0.000 0.175 97 N C 0.576 176.127 175.510 0.067 0.000 1.029 97 N CA 0.693 53.819 53.050 0.127 0.000 0.897 97 N CB 0.077 38.636 38.487 0.121 0.000 0.991 97 N HN 0.932 nan 8.380 nan 0.000 0.441 98 K N 0.673 121.093 120.400 0.032 0.000 2.395 98 K HA 0.677 4.974 4.320 -0.038 0.000 0.247 98 K C -0.134 176.476 176.600 0.017 0.000 0.973 98 K CA -0.285 56.019 56.287 0.028 0.000 0.828 98 K CB -0.139 32.377 32.500 0.025 0.000 1.272 98 K HN 0.169 nan 8.250 nan 0.000 0.439 99 E N -0.606 119.606 120.200 0.021 0.000 2.392 99 E HA 0.415 4.742 4.350 -0.038 0.000 0.259 99 E C 1.160 177.772 176.600 0.019 0.000 1.108 99 E CA 0.814 57.222 56.400 0.014 0.000 0.916 99 E CB -0.799 28.908 29.700 0.012 0.000 0.989 99 E HN 2.351 nan 8.360 nan 0.000 0.432 100 N N -0.526 118.186 118.700 0.020 0.000 2.765 100 N HA -0.263 4.454 4.740 -0.038 0.000 0.248 100 N C 0.594 176.175 175.510 0.119 0.000 1.063 100 N CA 2.278 55.365 53.050 0.062 0.000 0.862 100 N CB -2.166 36.352 38.487 0.051 0.000 1.145 100 N HN 1.075 nan 8.380 nan 0.000 0.581 101 E N -0.678 119.555 120.200 0.056 0.000 2.622 101 E HA 0.456 4.783 4.350 -0.038 0.000 0.255 101 E C -0.283 176.261 176.600 -0.094 0.000 1.313 101 E CA -0.846 55.570 56.400 0.026 0.000 1.011 101 E CB 0.673 30.365 29.700 -0.013 0.000 1.173 101 E HN 0.521 nan 8.360 nan 0.000 0.601 102 K N 0.909 121.132 120.400 -0.294 0.000 2.401 102 K HA 0.215 4.512 4.320 -0.038 0.000 0.278 102 K C 0.118 176.522 176.600 -0.327 0.000 1.018 102 K CA 0.037 56.020 56.287 -0.506 0.000 0.981 102 K CB 0.220 32.174 32.500 -0.910 0.000 0.933 102 K HN 0.442 nan 8.250 nan 0.000 0.477 103 I N -1.302 119.139 120.570 -0.214 0.000 2.846 103 I HA 0.572 4.719 4.170 -0.038 0.000 0.307 103 I C -1.058 175.075 176.117 0.027 0.000 1.053 103 I CA -0.997 60.206 61.300 -0.163 0.000 1.050 103 I CB 2.167 39.998 38.000 -0.282 0.000 1.239 103 I HN 0.485 nan 8.210 nan 0.000 0.439 104 K N 3.476 123.826 120.400 -0.084 0.000 2.501 104 K HA 0.578 4.875 4.320 -0.038 0.000 0.252 104 K C -2.162 174.352 176.600 -0.143 0.000 0.934 104 K CA -0.480 55.880 56.287 0.122 0.000 0.797 104 K CB 2.189 34.841 32.500 0.253 0.000 1.270 104 K HN 0.584 nan 8.250 nan 0.000 0.431 105 F N 0.705 120.760 119.950 0.174 0.000 2.523 105 F HA 0.363 4.865 4.527 -0.041 0.000 0.329 105 F C 0.519 176.397 175.800 0.130 0.000 1.061 105 F CA -0.656 57.425 58.000 0.136 0.000 0.967 105 F CB 2.028 41.121 39.000 0.154 0.000 1.218 105 F HN 0.412 nan 8.300 nan 0.000 0.480 106 T N 0.324 115.050 114.554 0.287 0.000 2.744 106 T HA 0.491 4.818 4.350 -0.038 0.000 0.291 106 T C 0.095 174.908 174.700 0.189 0.000 0.957 106 T CA -0.643 61.564 62.100 0.178 0.000 1.002 106 T CB 0.575 69.516 68.868 0.122 0.000 0.919 106 T HN 0.554 nan 8.240 nan 0.000 0.468 107 L N 2.646 123.940 121.223 0.119 0.000 2.791 107 L HA 0.492 4.809 4.340 -0.038 0.000 0.239 107 L C 1.325 178.226 176.870 0.052 0.000 1.203 107 L CA -0.329 54.578 54.840 0.111 0.000 1.002 107 L CB -0.855 41.266 42.059 0.104 0.000 1.295 107 L HN 1.207 nan 8.230 nan 0.000 0.504 108 G N -0.518 108.293 108.800 0.019 0.000 2.603 108 G HA2 -0.041 3.896 3.960 -0.038 0.000 0.686 108 G HA3 -0.041 3.896 3.960 -0.038 0.000 0.686 108 G C -0.055 174.734 174.900 -0.185 0.000 1.286 108 G CA -0.730 44.353 45.100 -0.027 0.000 0.871 108 G HN 0.306 nan 8.290 nan 0.000 0.568 109 G N -1.164 107.465 108.800 -0.285 0.000 2.594 109 G HA2 0.584 4.521 3.960 -0.038 0.000 0.243 109 G HA3 0.584 4.521 3.960 -0.038 0.000 0.243 109 G C 0.516 175.117 174.900 -0.498 0.000 1.229 109 G CA 0.645 45.492 45.100 -0.422 0.000 0.843 109 G HN 1.825 nan 8.290 nan 0.000 0.578 110 Y N -1.710 118.354 120.300 -0.393 0.000 2.531 110 Y HA 0.352 4.897 4.550 -0.009 0.000 0.249 110 Y C 1.448 177.185 175.900 -0.271 0.000 1.168 110 Y CA 0.001 57.889 58.100 -0.354 0.000 1.226 110 Y CB -0.101 38.250 38.460 -0.181 0.000 1.177 110 Y HN 0.452 nan 8.280 nan 0.000 0.527 111 T N -2.901 111.435 114.554 -0.364 0.000 3.231 111 T HA 0.347 4.674 4.350 -0.038 0.000 0.292 111 T C 0.665 175.177 174.700 -0.314 0.000 1.001 111 T CA 0.295 62.235 62.100 -0.267 0.000 0.920 111 T CB -0.414 68.305 68.868 -0.248 0.000 1.140 111 T HN 0.338 nan 8.240 nan 0.000 0.525 112 S N 1.524 116.934 115.700 -0.483 0.000 3.641 112 S HA 0.341 4.787 4.470 -0.038 0.000 0.180 112 S C 1.418 175.752 174.600 -0.443 0.000 0.854 112 S CA 0.061 58.012 58.200 -0.415 0.000 1.343 112 S CB -0.994 61.967 63.200 -0.399 0.000 0.685 112 S HN 0.308 nan 8.310 nan 0.000 0.724 113 F N 2.757 122.541 119.950 -0.275 0.000 2.250 113 F HA 0.132 4.641 4.527 -0.030 0.000 0.301 113 F C 2.166 177.618 175.800 -0.580 0.000 1.077 113 F CA 0.713 58.517 58.000 -0.326 0.000 1.348 113 F CB -1.133 37.711 39.000 -0.259 0.000 1.040 113 F HN 0.403 nan 8.300 nan 0.000 0.509 114 I N -0.911 119.109 120.570 -0.915 0.000 3.176 114 I HA 0.051 4.198 4.170 -0.038 0.000 0.275 114 I C 1.740 177.623 176.117 -0.389 0.000 1.298 114 I CA 0.946 61.782 61.300 -0.774 0.000 1.445 114 I CB -0.306 37.316 38.000 -0.631 0.000 1.075 114 I HN 0.115 nan 8.210 nan 0.000 0.482 115 R N 0.787 121.114 120.500 -0.289 0.000 2.446 115 R HA 0.272 4.589 4.340 -0.038 0.000 0.254 115 R C -0.114 176.139 176.300 -0.078 0.000 0.918 115 R CA -0.070 55.950 56.100 -0.134 0.000 1.069 115 R CB 0.242 30.482 30.300 -0.100 0.000 1.194 115 R HN 0.312 nan 8.270 nan 0.000 0.534 116 N N 0.487 119.135 118.700 -0.087 0.000 2.542 116 N HA 0.007 4.724 4.740 -0.038 0.000 0.288 116 N C -0.354 175.189 175.510 0.056 0.000 1.115 116 N CA -0.170 52.877 53.050 -0.005 0.000 0.924 116 N CB 1.395 39.873 38.487 -0.014 0.000 1.526 116 N HN -0.199 nan 8.380 nan 0.000 0.515 117 N N 1.734 120.507 118.700 0.121 0.000 2.184 117 N HA -0.178 4.539 4.740 -0.038 0.000 0.190 117 N C 0.927 176.583 175.510 0.244 0.000 1.011 117 N CA 2.642 55.827 53.050 0.225 0.000 0.867 117 N CB 0.229 38.839 38.487 0.204 0.000 0.993 117 N HN 0.707 nan 8.380 nan 0.000 0.433 118 T N -4.142 110.514 114.554 0.171 0.000 3.200 118 T HA 0.227 4.554 4.350 -0.038 0.000 0.284 118 T C 0.144 174.920 174.700 0.127 0.000 1.009 118 T CA -0.608 61.593 62.100 0.170 0.000 0.907 118 T CB -0.032 68.920 68.868 0.140 0.000 1.120 118 T HN 0.037 nan 8.240 nan 0.000 0.534 119 K N 2.054 122.516 120.400 0.102 0.000 2.316 119 K HA 0.261 4.558 4.320 -0.038 0.000 0.289 119 K C -0.166 176.443 176.600 0.015 0.000 1.070 119 K CA -0.059 56.248 56.287 0.033 0.000 0.928 119 K CB -0.206 32.292 32.500 -0.003 0.000 1.039 119 K HN 0.264 nan 8.250 nan 0.000 0.480 120 N N 1.929 120.505 118.700 -0.207 0.000 2.714 120 N HA -0.250 4.467 4.740 -0.038 0.000 0.250 120 N C -0.940 174.455 175.510 -0.192 0.000 1.117 120 N CA 1.004 53.788 53.050 -0.443 0.000 0.719 120 N CB -1.031 37.382 38.487 -0.123 0.000 1.081 120 N HN 0.559 nan 8.380 nan 0.000 0.557 121 I N -1.328 119.214 120.570 -0.048 0.000 2.730 121 I HA 0.300 4.447 4.170 -0.038 0.000 0.298 121 I C 1.115 177.364 176.117 0.219 0.000 1.089 121 I CA -0.962 60.395 61.300 0.094 0.000 1.041 121 I CB 1.548 39.593 38.000 0.074 0.000 1.235 121 I HN -0.192 nan 8.210 nan 0.000 0.423 122 V N 6.055 126.062 119.914 0.154 0.000 2.343 122 V HA -0.145 3.952 4.120 -0.038 0.000 0.247 122 V C -0.103 175.874 176.094 -0.195 0.000 1.051 122 V CA 1.527 63.820 62.300 -0.013 0.000 1.036 122 V CB -0.756 31.012 31.823 -0.091 0.000 0.654 122 V HN 0.583 nan 8.190 nan 0.000 0.451 123 Y N -1.728 118.735 120.300 0.272 0.000 2.499 123 Y HA 0.517 5.044 4.550 -0.038 0.000 0.347 123 Y C -2.437 173.650 175.900 0.310 0.000 0.987 123 Y CA -3.397 54.813 58.100 0.184 0.000 1.044 123 Y CB 1.254 39.702 38.460 -0.019 0.000 1.245 123 Y HN -0.049 nan 8.280 nan 0.000 0.461 124 P HA -0.107 nan 4.420 nan 0.000 0.264 124 P C 0.672 178.253 177.300 0.469 0.000 1.179 124 P CA 0.443 63.749 63.100 0.343 0.000 0.763 124 P CB 0.454 32.288 31.700 0.224 0.000 0.806 125 F N 4.031 124.181 119.950 0.333 0.000 2.091 125 F HA -0.267 4.242 4.527 -0.030 0.000 0.299 125 F C 1.629 177.661 175.800 0.387 0.000 1.103 125 F CA 2.435 60.674 58.000 0.399 0.000 1.228 125 F CB -0.755 38.431 39.000 0.310 0.000 0.984 125 F HN 0.363 nan 8.300 nan 0.000 0.477 126 D N -0.647 119.889 120.400 0.227 0.000 2.403 126 D HA -0.198 4.419 4.640 -0.038 0.000 0.227 126 D C 1.445 177.731 176.300 -0.024 0.000 0.995 126 D CA 0.947 54.982 54.000 0.058 0.000 0.928 126 D CB -1.006 39.856 40.800 0.103 0.000 0.887 126 D HN 0.509 nan 8.370 nan 0.000 0.529 127 Q N -1.282 118.492 119.800 -0.043 0.000 2.319 127 Q HA 0.094 4.411 4.340 -0.038 0.000 0.202 127 Q C -0.463 175.298 176.000 -0.398 0.000 0.896 127 Q CA -0.042 55.622 55.803 -0.231 0.000 0.942 127 Q CB 0.296 28.838 28.738 -0.327 0.000 1.083 127 Q HN 0.390 nan 8.270 nan 0.000 0.510 128 Y N 0.265 120.441 120.300 -0.207 0.000 2.320 128 Y HA 0.114 4.643 4.550 -0.036 0.000 0.334 128 Y C 1.016 176.719 175.900 -0.329 0.000 1.055 128 Y CA -0.808 57.109 58.100 -0.305 0.000 1.143 128 Y CB 0.785 39.010 38.460 -0.391 0.000 1.193 128 Y HN 0.041 nan 8.280 nan 0.000 0.477 129 I N -0.201 120.258 120.570 -0.186 0.000 3.854 129 I HA 0.555 4.702 4.170 -0.038 0.000 0.312 129 I C 0.627 176.658 176.117 -0.143 0.000 1.273 129 I CA 0.116 61.337 61.300 -0.131 0.000 1.298 129 I CB 0.096 38.046 38.000 -0.084 0.000 1.071 129 I HN 0.345 nan 8.210 nan 0.000 0.428 130 A N 0.089 122.724 122.820 -0.309 0.000 2.539 130 A HA 0.757 5.054 4.320 -0.038 0.000 0.296 130 A C -1.347 175.896 177.584 -0.568 0.000 1.073 130 A CA -0.449 51.398 52.037 -0.316 0.000 0.700 130 A CB 0.913 19.643 19.000 -0.451 0.000 1.296 130 A HN 0.301 nan 8.150 nan 0.000 0.405 131 H N 1.147 120.233 119.070 0.025 0.000 2.991 131 H HA 0.280 4.814 4.556 -0.036 0.000 0.304 131 H C -1.519 173.969 175.328 0.267 0.000 1.040 131 H CA -0.273 55.852 56.048 0.129 0.000 1.410 131 H CB 0.705 30.636 29.762 0.281 0.000 1.529 131 H HN 0.663 nan 8.280 nan 0.000 0.509 132 W N 3.212 124.596 121.300 0.139 0.000 2.512 132 W HA 0.403 5.039 4.660 -0.040 0.000 0.335 132 W C -0.011 176.548 176.519 0.066 0.000 1.088 132 W CA -0.825 56.558 57.345 0.063 0.000 1.236 132 W CB 1.102 30.556 29.460 -0.011 0.000 1.307 132 W HN 0.319 nan 8.180 nan 0.000 0.567 133 I N 4.116 124.829 120.570 0.237 0.000 2.433 133 I HA 0.349 4.496 4.170 -0.038 0.000 0.292 133 I C -0.241 175.811 176.117 -0.108 0.000 1.001 133 I CA -1.272 60.081 61.300 0.088 0.000 1.119 133 I CB 1.402 39.430 38.000 0.046 0.000 1.289 133 I HN 0.200 nan 8.210 nan 0.000 0.438 134 I N 5.250 125.722 120.570 -0.164 0.000 2.328 134 I HA 0.370 4.517 4.170 -0.038 0.000 0.287 134 I C 0.633 176.411 176.117 -0.565 0.000 1.012 134 I CA -0.294 60.784 61.300 -0.369 0.000 1.195 134 I CB 1.645 39.552 38.000 -0.155 0.000 1.350 134 I HN 0.609 nan 8.210 nan 0.000 0.464 135 G N 5.612 113.619 108.800 -1.322 0.000 2.356 135 G HA2 0.547 4.484 3.960 -0.038 0.000 0.322 135 G HA3 0.547 4.484 3.960 -0.038 0.000 0.322 135 G C -1.456 173.012 174.900 -0.719 0.000 1.125 135 G CA -0.229 44.124 45.100 -1.245 0.000 0.885 135 G HN 0.393 nan 8.290 nan 0.000 0.467 136 Y N 0.711 120.980 120.300 -0.052 0.000 2.393 136 Y HA 0.507 5.033 4.550 -0.040 0.000 0.341 136 Y C 0.088 176.105 175.900 0.195 0.000 0.988 136 Y CA -0.618 57.469 58.100 -0.023 0.000 1.078 136 Y CB 2.718 41.059 38.460 -0.199 0.000 1.203 136 Y HN 0.368 nan 8.280 nan 0.000 0.453 137 V N 4.314 124.365 119.914 0.228 0.000 2.540 137 V HA 0.489 4.586 4.120 -0.038 0.000 0.302 137 V C -1.115 175.067 176.094 0.148 0.000 1.035 137 V CA -1.151 61.241 62.300 0.154 0.000 0.873 137 V CB 1.131 33.001 31.823 0.078 0.000 0.992 137 V HN 0.662 nan 8.190 nan 0.000 0.428 138 Y N 0.606 120.967 120.300 0.102 0.000 2.581 138 Y HA 0.809 5.335 4.550 -0.040 0.000 0.345 138 Y C -0.283 175.726 175.900 0.182 0.000 1.036 138 Y CA -1.146 57.036 58.100 0.138 0.000 1.042 138 Y CB 1.640 40.236 38.460 0.227 0.000 1.289 138 Y HN 0.406 nan 8.280 nan 0.000 0.471 139 T N 4.069 118.755 114.554 0.218 0.000 2.728 139 T HA 0.356 4.683 4.350 -0.038 0.000 0.296 139 T C 0.065 174.935 174.700 0.282 0.000 0.940 139 T CA -0.646 61.537 62.100 0.138 0.000 1.013 139 T CB 0.083 69.020 68.868 0.116 0.000 0.912 139 T HN 0.549 nan 8.240 nan 0.000 0.484 140 R N 2.124 122.750 120.500 0.210 0.000 2.758 140 R HA 0.147 4.464 4.340 -0.038 0.000 0.263 140 R C 0.635 177.043 176.300 0.180 0.000 1.010 140 R CA -0.074 56.180 56.100 0.257 0.000 1.114 140 R CB 0.361 30.705 30.300 0.073 0.000 0.985 140 R HN 0.423 nan 8.270 nan 0.000 0.439 141 V N 0.671 120.675 119.914 0.151 0.000 3.250 141 V HA 0.252 4.349 4.120 -0.038 0.000 0.240 141 V C -0.320 175.797 176.094 0.039 0.000 1.275 141 V CA 0.668 63.014 62.300 0.077 0.000 1.206 141 V CB 0.403 32.254 31.823 0.046 0.000 0.976 141 V HN 1.019 nan 8.190 nan 0.000 0.467 142 A N 0.926 123.766 122.820 0.034 0.000 2.435 142 A HA 0.075 4.372 4.320 -0.038 0.000 0.686 142 A C 0.119 177.709 177.584 0.010 0.000 0.138 142 A CA 0.065 52.111 52.037 0.016 0.000 0.024 142 A CB -1.755 17.252 19.000 0.012 0.000 3.974 142 A HN 0.734 nan 8.150 nan 0.000 0.548 143 T N 0.591 115.150 114.554 0.009 0.000 2.897 143 T HA 0.825 5.152 4.350 -0.038 0.000 0.294 143 T C 0.671 175.376 174.700 0.009 0.000 1.004 143 T CA 0.615 62.720 62.100 0.008 0.000 1.106 143 T CB 1.195 70.069 68.868 0.011 0.000 0.949 143 T HN 2.223 nan 8.240 nan 0.000 0.520 144 R N 0.634 121.141 120.500 0.011 0.000 2.705 144 R HA 0.818 5.135 4.340 -0.038 0.000 0.246 144 R C 1.702 178.015 176.300 0.022 0.000 1.142 144 R CA -0.138 55.970 56.100 0.014 0.000 1.114 144 R CB -1.005 29.302 30.300 0.012 0.000 1.256 144 R HN 0.917 nan 8.270 nan 0.000 0.536 145 K N 0.344 120.756 120.400 0.020 0.000 2.148 145 K HA -0.116 4.181 4.320 -0.038 0.000 0.204 145 K C 2.275 178.895 176.600 0.034 0.000 1.050 145 K CA 2.189 58.488 56.287 0.021 0.000 0.942 145 K CB -0.893 31.615 32.500 0.012 0.000 0.724 145 K HN 1.134 nan 8.250 nan 0.000 0.446 146 S N 1.106 116.835 115.700 0.049 0.000 2.500 146 S HA -0.129 4.318 4.470 -0.038 0.000 0.239 146 S C 2.055 176.746 174.600 0.152 0.000 0.989 146 S CA 1.505 59.763 58.200 0.097 0.000 0.951 146 S CB -0.602 62.669 63.200 0.119 0.000 0.759 146 S HN 0.780 nan 8.310 nan 0.000 0.523 147 S N 0.968 116.725 115.700 0.094 0.000 2.562 147 S HA 0.252 4.699 4.470 -0.038 0.000 0.221 147 S C 1.265 175.926 174.600 0.102 0.000 0.975 147 S CA -0.066 58.194 58.200 0.099 0.000 0.918 147 S CB -0.605 62.624 63.200 0.050 0.000 0.772 147 S HN 0.577 nan 8.310 nan 0.000 0.531 148 L N 1.564 122.830 121.223 0.073 0.000 2.653 148 L HA 0.222 4.539 4.340 -0.038 0.000 0.231 148 L C 0.373 177.252 176.870 0.015 0.000 1.153 148 L CA -0.386 54.483 54.840 0.048 0.000 0.933 148 L CB -0.192 41.883 42.059 0.028 0.000 1.175 148 L HN 0.216 nan 8.230 nan 0.000 0.473 149 K N -1.496 118.903 120.400 -0.002 0.000 2.238 149 K HA 0.718 5.015 4.320 -0.038 0.000 0.239 149 K C 0.101 176.580 176.600 -0.202 0.000 0.987 149 K CA -0.745 55.451 56.287 -0.151 0.000 0.857 149 K CB 1.134 33.455 32.500 -0.299 0.000 1.154 149 K HN 0.144 nan 8.250 nan 0.000 0.439 150 T N -1.949 112.397 114.554 -0.346 0.000 2.936 150 T HA 0.707 5.034 4.350 -0.038 0.000 0.282 150 T C -0.705 173.698 174.700 -0.496 0.000 1.003 150 T CA -0.516 61.372 62.100 -0.353 0.000 1.005 150 T CB 0.250 68.837 68.868 -0.467 0.000 1.097 150 T HN 0.588 nan 8.240 nan 0.000 0.532 151 Y N -0.223 119.963 120.300 -0.189 0.000 2.644 151 Y HA 0.542 5.068 4.550 -0.039 0.000 0.338 151 Y C -0.099 175.744 175.900 -0.095 0.000 1.119 151 Y CA -1.283 56.751 58.100 -0.110 0.000 1.060 151 Y CB 1.742 40.157 38.460 -0.075 0.000 1.294 151 Y HN 1.020 nan 8.280 nan 0.000 0.472 152 N N -0.475 118.294 118.700 0.114 0.000 2.457 152 N HA 0.343 5.060 4.740 -0.038 0.000 0.290 152 N C 0.506 176.058 175.510 0.069 0.000 1.232 152 N CA -0.827 52.257 53.050 0.057 0.000 0.852 152 N CB 0.859 39.361 38.487 0.024 0.000 1.313 152 N HN 0.712 nan 8.380 nan 0.000 0.522 153 I N -3.255 117.343 120.570 0.047 0.000 2.597 153 I HA -0.242 3.905 4.170 -0.038 0.000 0.262 153 I C 0.310 176.451 176.117 0.039 0.000 1.194 153 I CA 1.433 62.757 61.300 0.041 0.000 1.437 153 I CB -0.447 37.573 38.000 0.034 0.000 1.096 153 I HN 0.376 nan 8.210 nan 0.000 0.451 154 N N 1.404 120.129 118.700 0.042 0.000 2.412 154 N HA -0.012 4.705 4.740 -0.038 0.000 0.184 154 N C 0.646 176.185 175.510 0.049 0.000 1.101 154 N CA 0.672 53.745 53.050 0.039 0.000 0.881 154 N CB 0.117 38.623 38.487 0.032 0.000 0.969 154 N HN 0.685 nan 8.380 nan 0.000 0.459 155 E N 0.161 120.404 120.200 0.073 0.000 2.558 155 E HA 0.203 4.529 4.350 -0.038 0.000 0.205 155 E C 1.314 177.918 176.600 0.006 0.000 1.006 155 E CA -0.201 56.253 56.400 0.089 0.000 0.961 155 E CB 0.368 30.209 29.700 0.236 0.000 1.044 155 E HN 0.157 nan 8.360 nan 0.000 0.465 156 L N 0.785 122.003 121.223 -0.008 0.000 2.021 156 L HA -0.275 4.042 4.340 -0.038 0.000 0.215 156 L C 1.296 178.122 176.870 -0.074 0.000 1.074 156 L CA 1.699 56.510 54.840 -0.048 0.000 0.760 156 L CB -0.422 41.636 42.059 -0.003 0.000 0.889 156 L HN 0.238 nan 8.230 nan 0.000 0.433 157 N N -0.684 117.992 118.700 -0.040 0.000 2.461 157 N HA -0.072 4.645 4.740 -0.038 0.000 0.188 157 N C 0.906 176.374 175.510 -0.069 0.000 1.134 157 N CA 0.302 53.325 53.050 -0.045 0.000 0.878 157 N CB 0.143 38.620 38.487 -0.017 0.000 0.972 157 N HN 0.393 nan 8.380 nan 0.000 0.456 158 E N 0.115 120.261 120.200 -0.090 0.000 2.474 158 E HA 0.168 4.495 4.350 -0.038 0.000 0.195 158 E C -0.251 176.206 176.600 -0.239 0.000 1.039 158 E CA -0.057 56.294 56.400 -0.082 0.000 0.881 158 E CB 0.544 30.260 29.700 0.027 0.000 0.970 158 E HN 0.371 nan 8.360 nan 0.000 0.486 159 I N 3.438 123.775 120.570 -0.388 0.000 2.365 159 I HA 0.180 4.327 4.170 -0.038 0.000 0.291 159 I C -2.044 173.900 176.117 -0.288 0.000 1.004 159 I CA -2.367 58.577 61.300 -0.594 0.000 1.311 159 I CB 0.726 38.339 38.000 -0.645 0.000 1.401 159 I HN -0.174 nan 8.210 nan 0.000 0.491 160 P HA 0.213 nan 4.420 nan 0.000 0.280 160 P C -1.286 175.928 177.300 -0.143 0.000 1.244 160 P CA -0.537 62.482 63.100 -0.135 0.000 0.784 160 P CB 0.755 32.414 31.700 -0.069 0.000 0.913 161 K N 4.251 124.530 120.400 -0.201 0.000 2.211 161 K HA 0.291 4.588 4.320 -0.038 0.000 0.275 161 K C -1.752 174.684 176.600 -0.273 0.000 1.024 161 K CA -1.706 54.403 56.287 -0.296 0.000 0.887 161 K CB 1.239 33.356 32.500 -0.639 0.000 1.084 161 K HN 0.361 nan 8.250 nan 0.000 0.463 162 P HA -0.003 nan 4.420 nan 0.000 0.243 162 P C -1.577 175.811 177.300 0.147 0.000 1.668 162 P CA 0.083 63.194 63.100 0.019 0.000 0.898 162 P CB -0.362 31.367 31.700 0.049 0.000 1.637 163 Y N -1.540 118.786 120.300 0.044 0.000 2.702 163 Y HA 0.675 5.203 4.550 -0.038 0.000 0.336 163 Y C -1.429 174.537 175.900 0.111 0.000 1.203 163 Y CA -1.595 56.587 58.100 0.137 0.000 1.072 163 Y CB 1.082 39.605 38.460 0.106 0.000 1.327 163 Y HN -0.046 nan 8.280 nan 0.000 0.456 164 K N -0.035 120.530 120.400 0.276 0.000 2.575 164 K HA 0.635 4.931 4.320 -0.038 0.000 0.279 164 K C -0.015 176.720 176.600 0.225 0.000 0.969 164 K CA -0.965 55.406 56.287 0.140 0.000 0.868 164 K CB 1.670 34.189 32.500 0.032 0.000 1.457 164 K HN 1.956 nan 8.250 nan 0.000 0.426 165 G N 0.578 109.465 108.800 0.145 0.000 2.314 165 G HA2 -0.200 3.737 3.960 -0.038 0.000 0.292 165 G HA3 -0.200 3.737 3.960 -0.038 0.000 0.292 165 G C -0.167 174.785 174.900 0.087 0.000 1.059 165 G CA 0.118 45.271 45.100 0.089 0.000 0.982 165 G HN 0.404 nan 8.290 nan 0.000 0.505 166 V N 0.284 120.269 119.914 0.119 0.000 2.572 166 V HA 0.409 4.505 4.120 -0.038 0.000 0.291 166 V C 0.739 176.789 176.094 -0.073 0.000 1.039 166 V CA 0.386 62.700 62.300 0.023 0.000 1.055 166 V CB 1.270 33.044 31.823 -0.083 0.000 0.969 166 V HN 0.462 nan 8.190 nan 0.000 0.482 167 K N 3.535 123.853 120.400 -0.137 0.000 2.375 167 K HA 0.788 5.085 4.320 -0.038 0.000 0.249 167 K C -1.396 175.124 176.600 -0.134 0.000 0.942 167 K CA -0.739 55.396 56.287 -0.254 0.000 0.806 167 K CB 2.807 34.878 32.500 -0.715 0.000 1.227 167 K HN 0.411 nan 8.250 nan 0.000 0.430 168 V N 3.788 123.685 119.914 -0.028 0.000 2.876 168 V HA 0.760 4.857 4.120 -0.038 0.000 0.312 168 V C -1.824 174.388 176.094 0.197 0.000 1.085 168 V CA -0.614 61.552 62.300 -0.223 0.000 0.945 168 V CB 1.388 32.848 31.823 -0.605 0.000 1.017 168 V HN 0.724 nan 8.190 nan 0.000 0.428 169 F N 4.655 124.577 119.950 -0.047 0.000 2.626 169 F HA 0.839 5.342 4.527 -0.040 0.000 0.311 169 F C -1.680 173.992 175.800 -0.213 0.000 1.088 169 F CA -1.352 56.617 58.000 -0.051 0.000 0.949 169 F CB 1.849 40.787 39.000 -0.103 0.000 1.322 169 F HN 0.578 nan 8.300 nan 0.000 0.461 170 L N 2.719 123.930 121.223 -0.020 0.000 2.409 170 L HA 0.735 5.051 4.340 -0.038 0.000 0.272 170 L C -1.396 175.438 176.870 -0.060 0.000 0.980 170 L CA -0.324 54.413 54.840 -0.172 0.000 0.826 170 L CB 1.744 43.592 42.059 -0.351 0.000 1.268 170 L HN 0.955 nan 8.230 nan 0.000 0.407 171 Q N 2.486 122.281 119.800 -0.008 0.000 2.522 171 Q HA 0.339 4.656 4.340 -0.038 0.000 0.285 171 Q C -1.801 174.173 176.000 -0.042 0.000 0.982 171 Q CA -0.585 55.177 55.803 -0.068 0.000 0.805 171 Q CB 2.119 30.870 28.738 0.023 0.000 1.457 171 Q HN 0.634 nan 8.270 nan 0.000 0.394 172 D N 1.821 122.157 120.400 -0.107 0.000 2.443 172 D HA 0.005 4.622 4.640 -0.038 0.000 0.239 172 D C 0.404 176.650 176.300 -0.091 0.000 1.136 172 D CA 0.177 54.177 54.000 0.001 0.000 0.879 172 D CB 1.146 41.847 40.800 -0.165 0.000 1.195 172 D HN 0.537 nan 8.370 nan 0.000 0.443 173 K N 3.105 123.538 120.400 0.054 0.000 2.009 173 K HA -0.150 4.147 4.320 -0.038 0.000 0.210 173 K C 2.240 178.650 176.600 -0.316 0.000 1.049 173 K CA 1.285 57.557 56.287 -0.024 0.000 0.929 173 K CB -0.129 32.439 32.500 0.113 0.000 0.714 173 K HN 0.703 nan 8.250 nan 0.000 0.440 174 W N 0.462 121.418 121.300 -0.574 0.000 2.374 174 W HA -0.138 4.497 4.660 -0.041 0.000 0.288 174 W C 1.228 177.587 176.519 -0.267 0.000 1.218 174 W CA 0.570 57.339 57.345 -0.960 0.000 1.245 174 W CB -0.775 28.257 29.460 -0.713 0.000 1.126 174 W HN -0.110 nan 8.180 nan 0.000 0.545 175 V N 3.316 122.615 119.914 -1.025 0.000 2.358 175 V HA -0.295 3.802 4.120 -0.038 0.000 0.246 175 V C 2.450 178.322 176.094 -0.370 0.000 1.047 175 V CA 2.450 64.192 62.300 -0.930 0.000 1.035 175 V CB -0.742 30.499 31.823 -0.970 0.000 0.658 175 V HN 0.368 nan 8.190 nan 0.000 0.452 176 I N -1.248 119.176 120.570 -0.244 0.000 3.883 176 I HA 0.472 4.619 4.170 -0.038 0.000 0.326 176 I C 1.034 177.183 176.117 0.053 0.000 1.283 176 I CA -0.156 61.067 61.300 -0.129 0.000 1.161 176 I CB -0.303 37.700 38.000 0.005 0.000 1.012 176 I HN 0.065 nan 8.210 nan 0.000 0.421 177 A N 1.787 124.694 122.820 0.144 0.000 2.477 177 A HA 0.594 4.891 4.320 -0.038 0.000 0.246 177 A C 0.713 178.582 177.584 0.475 0.000 1.078 177 A CA 0.374 52.644 52.037 0.388 0.000 0.770 177 A CB -0.165 19.174 19.000 0.565 0.000 1.011 177 A HN 0.517 nan 8.150 nan 0.000 0.494 178 G N 0.151 109.214 108.800 0.439 0.000 2.671 178 G HA2 0.476 4.413 3.960 -0.038 0.000 0.275 178 G HA3 0.476 4.413 3.960 -0.038 0.000 0.275 178 G C -0.001 175.121 174.900 0.371 0.000 1.368 178 G CA 0.296 45.556 45.100 0.267 0.000 1.044 178 G HN 0.725 nan 8.290 nan 0.000 0.543 179 D N -1.552 118.913 120.400 0.108 0.000 2.431 179 D HA 0.117 4.734 4.640 -0.038 0.000 0.213 179 D C 0.357 176.851 176.300 0.324 0.000 1.130 179 D CA -0.044 53.951 54.000 -0.008 0.000 0.834 179 D CB 0.041 40.611 40.800 -0.385 0.000 0.985 179 D HN 0.190 nan 8.370 nan 0.000 0.504 180 L N 0.777 122.239 121.223 0.398 0.000 2.362 180 L HA 0.692 5.009 4.340 -0.038 0.000 0.275 180 L C 0.229 177.364 176.870 0.443 0.000 0.998 180 L CA -1.619 53.457 54.840 0.394 0.000 0.820 180 L CB 1.986 44.196 42.059 0.251 0.000 1.270 180 L HN -0.121 nan 8.230 nan 0.000 0.415 181 A N 1.630 124.721 122.820 0.453 0.000 2.565 181 A HA 0.292 4.589 4.320 -0.038 0.000 0.237 181 A C 1.267 178.979 177.584 0.212 0.000 1.053 181 A CA 0.576 52.815 52.037 0.337 0.000 0.755 181 A CB 0.255 19.520 19.000 0.441 0.000 0.980 181 A HN 1.011 nan 8.150 nan 0.000 0.506 182 G N 0.674 109.548 108.800 0.123 0.000 2.623 182 G HA2 0.330 4.267 3.960 -0.038 0.000 0.214 182 G HA3 0.330 4.267 3.960 -0.038 0.000 0.214 182 G C 0.565 175.521 174.900 0.094 0.000 1.138 182 G CA 1.068 46.229 45.100 0.101 0.000 0.794 182 G HN 1.731 nan 8.290 nan 0.000 0.535 183 S N -2.667 113.097 115.700 0.107 0.000 2.565 183 S HA 0.629 5.076 4.470 -0.038 0.000 0.269 183 S C 0.541 175.209 174.600 0.112 0.000 1.153 183 S CA 0.163 58.414 58.200 0.086 0.000 0.835 183 S CB 1.347 64.574 63.200 0.045 0.000 1.122 183 S HN 0.322 nan 8.310 nan 0.000 0.462 184 G N 1.880 110.733 108.800 0.088 0.000 2.695 184 G HA2 0.054 3.991 3.960 -0.038 0.000 0.219 184 G HA3 0.054 3.991 3.960 -0.038 0.000 0.219 184 G C 1.077 176.006 174.900 0.049 0.000 1.295 184 G CA 0.578 45.736 45.100 0.096 0.000 0.882 184 G HN 0.859 nan 8.290 nan 0.000 0.570 185 N N 1.219 119.933 118.700 0.024 0.000 2.272 185 N HA -0.106 4.611 4.740 -0.038 0.000 0.185 185 N C 1.579 177.068 175.510 -0.036 0.000 1.014 185 N CA 2.106 55.154 53.050 -0.002 0.000 0.870 185 N CB -0.962 37.525 38.487 -0.001 0.000 0.975 185 N HN 0.397 nan 8.380 nan 0.000 0.433 186 T N -3.994 110.535 114.554 -0.042 0.000 3.176 186 T HA 0.115 4.442 4.350 -0.038 0.000 0.263 186 T C 0.211 174.808 174.700 -0.172 0.000 1.021 186 T CA 0.005 62.052 62.100 -0.087 0.000 0.905 186 T CB -1.371 67.464 68.868 -0.054 0.000 1.057 186 T HN 0.379 nan 8.240 nan 0.000 0.558 187 T N 0.648 115.087 114.554 -0.193 0.000 3.151 187 T HA -0.240 4.087 4.350 -0.038 0.000 0.438 187 T C -0.245 174.138 174.700 -0.528 0.000 0.772 187 T CA 0.412 62.236 62.100 -0.461 0.000 2.200 187 T CB -2.429 65.918 68.868 -0.868 0.000 1.653 187 T HN 0.715 nan 8.240 nan 0.000 0.581 188 N N 0.722 119.349 118.700 -0.122 0.000 2.430 188 N HA 0.510 5.227 4.740 -0.038 0.000 0.298 188 N C 0.393 175.860 175.510 -0.071 0.000 1.130 188 N CA -1.019 51.967 53.050 -0.106 0.000 0.894 188 N CB 1.182 39.638 38.487 -0.053 0.000 1.209 188 N HN 0.454 nan 8.380 nan 0.000 0.503 189 I N 1.184 121.538 120.570 -0.360 0.000 2.533 189 I HA 0.093 4.240 4.170 -0.038 0.000 0.284 189 I C 1.267 177.210 176.117 -0.290 0.000 1.109 189 I CA -0.124 60.635 61.300 -0.902 0.000 1.412 189 I CB 0.503 37.890 38.000 -1.022 0.000 1.396 189 I HN 0.431 nan 8.210 nan 0.000 0.543 190 G N 4.247 112.990 108.800 -0.095 0.000 2.420 190 G HA2 0.438 4.375 3.960 -0.038 0.000 0.284 190 G HA3 0.438 4.375 3.960 -0.038 0.000 0.284 190 G C 0.018 175.044 174.900 0.209 0.000 1.177 190 G CA -0.447 44.727 45.100 0.122 0.000 0.841 190 G HN 0.699 nan 8.290 nan 0.000 0.527 191 S N 1.204 117.076 115.700 0.285 0.000 2.671 191 S HA 0.560 5.007 4.470 -0.038 0.000 0.272 191 S C 0.896 175.679 174.600 0.304 0.000 1.174 191 S CA -0.697 57.714 58.200 0.352 0.000 1.004 191 S CB 0.569 64.112 63.200 0.571 0.000 1.077 191 S HN 0.949 nan 8.310 nan 0.000 0.553 192 I N -1.000 119.688 120.570 0.197 0.000 3.112 192 I HA 0.221 4.368 4.170 -0.038 0.000 0.284 192 I C 0.417 176.667 176.117 0.222 0.000 1.227 192 I CA -0.339 61.005 61.300 0.073 0.000 1.369 192 I CB 0.192 38.074 38.000 -0.197 0.000 1.376 192 I HN 0.768 nan 8.210 nan 0.000 0.608 193 H N 3.719 122.822 119.070 0.056 0.000 2.638 193 H HA 0.710 5.243 4.556 -0.037 0.000 0.303 193 H C -1.005 174.321 175.328 -0.004 0.000 1.034 193 H CA -0.393 55.703 56.048 0.079 0.000 1.225 193 H CB 0.969 30.747 29.762 0.027 0.000 1.394 193 H HN 0.913 nan 8.280 nan 0.000 0.477 194 A N 4.051 126.765 122.820 -0.177 0.000 2.536 194 A HA 0.317 4.614 4.320 -0.038 0.000 0.293 194 A C -1.416 176.108 177.584 -0.100 0.000 1.119 194 A CA -0.857 51.029 52.037 -0.252 0.000 0.654 194 A CB 0.890 19.722 19.000 -0.280 0.000 1.291 194 A HN 0.833 nan 8.150 nan 0.000 0.439 195 H N -0.710 118.368 119.070 0.013 0.000 2.671 195 H HA 0.303 4.837 4.556 -0.037 0.000 0.372 195 H C 0.819 176.300 175.328 0.254 0.000 1.227 195 H CA 1.092 57.202 56.048 0.103 0.000 1.426 195 H CB 0.176 29.962 29.762 0.040 0.000 1.480 195 H HN 0.725 nan 8.280 nan 0.000 0.611 196 Y N 1.627 122.089 120.300 0.270 0.000 2.151 196 Y HA -0.337 4.189 4.550 -0.039 0.000 0.284 196 Y C 2.414 178.400 175.900 0.143 0.000 1.166 196 Y CA 2.702 60.933 58.100 0.218 0.000 1.163 196 Y CB -0.601 37.937 38.460 0.130 0.000 0.974 196 Y HN 0.684 nan 8.280 nan 0.000 0.511 197 K N 0.229 120.654 120.400 0.041 0.000 2.097 197 K HA -0.182 4.114 4.320 -0.038 0.000 0.206 197 K C 1.705 178.188 176.600 -0.195 0.000 1.049 197 K CA 1.930 58.140 56.287 -0.129 0.000 0.933 197 K CB -1.206 31.273 32.500 -0.036 0.000 0.717 197 K HN 0.578 nan 8.250 nan 0.000 0.442 198 D N -0.466 119.854 120.400 -0.134 0.000 2.149 198 D HA -0.089 4.528 4.640 -0.038 0.000 0.198 198 D C 1.740 177.771 176.300 -0.450 0.000 0.990 198 D CA 1.168 55.010 54.000 -0.263 0.000 0.839 198 D CB -0.274 40.363 40.800 -0.270 0.000 0.948 198 D HN 0.523 nan 8.370 nan 0.000 0.460 199 F N 0.696 120.339 119.950 -0.511 0.000 2.128 199 F HA -0.127 4.375 4.527 -0.040 0.000 0.295 199 F C 2.606 177.938 175.800 -0.780 0.000 1.100 199 F CA 0.450 57.949 58.000 -0.834 0.000 1.260 199 F CB -0.783 37.264 39.000 -1.588 0.000 1.009 199 F HN -0.195 nan 8.300 nan 0.000 0.476 200 V N -0.003 119.578 119.914 -0.555 0.000 2.287 200 V HA -0.308 3.789 4.120 -0.038 0.000 0.248 200 V C 2.041 177.990 176.094 -0.242 0.000 1.053 200 V CA 2.191 64.278 62.300 -0.355 0.000 1.027 200 V CB -0.586 31.018 31.823 -0.365 0.000 0.646 200 V HN 0.332 nan 8.190 nan 0.000 0.447 201 E N -0.611 119.441 120.200 -0.246 0.000 2.299 201 E HA 0.157 4.484 4.350 -0.038 0.000 0.193 201 E C 1.522 177.997 176.600 -0.208 0.000 0.998 201 E CA 0.564 56.851 56.400 -0.189 0.000 0.851 201 E CB 0.130 29.734 29.700 -0.161 0.000 0.795 201 E HN 0.677 nan 8.360 nan 0.000 0.492 202 G N 2.081 110.715 108.800 -0.277 0.000 2.171 202 G HA2 -0.221 3.716 3.960 -0.038 0.000 0.238 202 G HA3 -0.221 3.716 3.960 -0.038 0.000 0.238 202 G C -0.198 174.540 174.900 -0.269 0.000 1.039 202 G CA -0.203 44.719 45.100 -0.298 0.000 0.759 202 G HN -0.028 nan 8.290 nan 0.000 0.501 203 K N 1.242 121.480 120.400 -0.269 0.000 2.083 203 K HA 0.393 4.690 4.320 -0.038 0.000 0.246 203 K C 1.210 177.665 176.600 -0.242 0.000 1.160 203 K CA 0.549 56.708 56.287 -0.213 0.000 1.060 203 K CB 0.308 32.696 32.500 -0.186 0.000 1.417 203 K HN 0.485 nan 8.250 nan 0.000 0.329 204 G N 0.497 109.173 108.800 -0.206 0.000 2.606 204 G HA2 0.453 4.390 3.960 -0.038 0.000 0.262 204 G HA3 0.453 4.390 3.960 -0.038 0.000 0.262 204 G C 0.912 175.743 174.900 -0.114 0.000 1.394 204 G CA -0.638 44.356 45.100 -0.176 0.000 1.044 204 G HN 0.464 nan 8.290 nan 0.000 0.553 205 I N -3.996 116.506 120.570 -0.113 0.000 4.312 205 I HA 0.480 4.627 4.170 -0.038 0.000 0.324 205 I C -0.139 175.885 176.117 -0.154 0.000 1.298 205 I CA -0.362 60.821 61.300 -0.195 0.000 1.231 205 I CB 0.292 38.067 38.000 -0.375 0.000 1.152 205 I HN 0.055 nan 8.210 nan 0.000 0.421 206 F N 2.866 122.905 119.950 0.149 0.000 2.382 206 F HA 0.250 4.753 4.527 -0.041 0.000 0.331 206 F C 1.377 177.368 175.800 0.319 0.000 1.121 206 F CA -0.064 58.079 58.000 0.239 0.000 1.183 206 F CB 0.390 39.621 39.000 0.384 0.000 1.207 206 F HN -0.081 nan 8.300 nan 0.000 0.555 207 D N -0.243 120.414 120.400 0.429 0.000 2.213 207 D HA -0.001 4.616 4.640 -0.038 0.000 0.205 207 D C 0.486 176.912 176.300 0.210 0.000 0.961 207 D CA 0.984 55.158 54.000 0.289 0.000 0.853 207 D CB 0.255 41.170 40.800 0.192 0.000 0.967 207 D HN 0.429 nan 8.370 nan 0.000 0.496 208 S N -1.577 114.135 115.700 0.020 0.000 2.615 208 S HA 0.238 4.685 4.470 -0.038 0.000 0.269 208 S C 0.536 174.563 174.600 -0.955 0.000 1.161 208 S CA -0.818 57.057 58.200 -0.541 0.000 0.817 208 S CB 2.281 65.331 63.200 -0.250 0.000 1.131 208 S HN -0.093 nan 8.310 nan 0.000 0.467 209 E N 0.243 119.513 120.200 -1.550 0.000 2.204 209 E HA -0.167 4.160 4.350 -0.038 0.000 0.194 209 E C 0.604 177.057 176.600 -0.245 0.000 0.989 209 E CA 1.594 57.322 56.400 -1.120 0.000 0.824 209 E CB -0.169 28.851 29.700 -1.133 0.000 0.756 209 E HN 0.643 nan 8.360 nan 0.000 0.477 210 D N 0.420 120.694 120.400 -0.210 0.000 2.178 210 D HA -0.173 4.444 4.640 -0.038 0.000 0.202 210 D C 1.687 177.981 176.300 -0.011 0.000 0.974 210 D CA 0.855 54.826 54.000 -0.048 0.000 0.841 210 D CB -0.129 40.654 40.800 -0.028 0.000 0.953 210 D HN 0.380 nan 8.370 nan 0.000 0.478 211 E N -0.284 119.909 120.200 -0.011 0.000 2.107 211 E HA -0.145 4.182 4.350 -0.038 0.000 0.191 211 E C 1.981 178.472 176.600 -0.182 0.000 0.982 211 E CA 0.225 56.672 56.400 0.078 0.000 0.809 211 E CB -0.108 29.746 29.700 0.258 0.000 0.756 211 E HN 0.186 nan 8.360 nan 0.000 0.459 212 F N 1.469 121.103 119.950 -0.526 0.000 2.095 212 F HA -0.204 4.300 4.527 -0.037 0.000 0.298 212 F C 1.795 177.379 175.800 -0.360 0.000 1.104 212 F CA 1.511 58.915 58.000 -0.993 0.000 1.232 212 F CB -0.389 38.339 39.000 -0.454 0.000 0.987 212 F HN -0.011 nan 8.300 nan 0.000 0.475 213 L N 0.090 121.094 121.223 -0.365 0.000 2.093 213 L HA -0.178 4.139 4.340 -0.038 0.000 0.208 213 L C 2.227 178.986 176.870 -0.185 0.000 1.085 213 L CA 1.720 56.351 54.840 -0.348 0.000 0.755 213 L CB -0.824 41.219 42.059 -0.026 0.000 0.904 213 L HN 0.200 nan 8.230 nan 0.000 0.435 214 D N -0.830 119.523 120.400 -0.077 0.000 2.117 214 D HA -0.263 4.354 4.640 -0.038 0.000 0.198 214 D C 2.058 178.351 176.300 -0.011 0.000 0.982 214 D CA 1.121 55.154 54.000 0.056 0.000 0.828 214 D CB -0.036 40.899 40.800 0.225 0.000 0.967 214 D HN 0.288 nan 8.370 nan 0.000 0.464 215 Y N -0.713 119.320 120.300 -0.445 0.000 2.145 215 Y HA -0.132 4.396 4.550 -0.038 0.000 0.286 215 Y C 1.726 177.354 175.900 -0.454 0.000 1.145 215 Y CA 1.736 59.429 58.100 -0.677 0.000 1.148 215 Y CB -0.536 37.384 38.460 -0.900 0.000 0.981 215 Y HN 0.061 nan 8.280 nan 0.000 0.507 216 W N 0.184 121.381 121.300 -0.170 0.000 2.678 216 W HA 0.044 4.676 4.660 -0.046 0.000 0.256 216 W C 2.283 178.670 176.519 -0.219 0.000 1.280 216 W CA 0.588 57.774 57.345 -0.265 0.000 1.345 216 W CB -0.013 29.198 29.460 -0.416 0.000 1.118 216 W HN -0.136 nan 8.180 nan 0.000 0.629 217 R N -0.039 120.456 120.500 -0.009 0.000 2.236 217 R HA -0.007 4.310 4.340 -0.038 0.000 0.208 217 R C 1.065 177.379 176.300 0.023 0.000 1.036 217 R CA 0.840 56.947 56.100 0.012 0.000 1.001 217 R CB -0.170 30.134 30.300 0.007 0.000 0.896 217 R HN 0.147 nan 8.270 nan 0.000 0.464 218 N N -0.765 117.929 118.700 -0.010 0.000 2.177 218 N HA -0.039 4.678 4.740 -0.038 0.000 0.218 218 N C -0.958 174.319 175.510 -0.388 0.000 1.182 218 N CA -0.095 52.917 53.050 -0.063 0.000 0.882 218 N CB 0.696 39.258 38.487 0.126 0.000 1.052 218 N HN 0.105 nan 8.380 nan 0.000 0.519 219 Y N 3.088 123.033 120.300 -0.592 0.000 2.496 219 Y HA 0.009 4.529 4.550 -0.049 0.000 0.334 219 Y C 0.494 176.061 175.900 -0.554 0.000 1.080 219 Y CA -0.079 57.486 58.100 -0.891 0.000 1.355 219 Y CB 0.359 38.230 38.460 -0.981 0.000 1.193 219 Y HN -0.086 nan 8.280 nan 0.000 0.523 220 E N 5.808 125.556 120.200 -0.752 0.000 2.383 220 E HA 0.052 4.379 4.350 -0.038 0.000 0.264 220 E C 0.805 177.270 176.600 -0.225 0.000 1.050 220 E CA -0.105 56.059 56.400 -0.393 0.000 0.896 220 E CB 0.786 30.240 29.700 -0.409 0.000 0.982 220 E HN 0.822 nan 8.360 nan 0.000 0.424 221 R N 0.367 120.888 120.500 0.036 0.000 2.152 221 R HA -0.058 4.259 4.340 -0.038 0.000 0.232 221 R C 1.229 177.591 176.300 0.104 0.000 1.117 221 R CA 1.249 57.471 56.100 0.204 0.000 0.981 221 R CB -0.169 30.218 30.300 0.145 0.000 0.870 221 R HN 0.617 nan 8.270 nan 0.000 0.451 222 T N -4.463 110.074 114.554 -0.028 0.000 2.905 222 T HA 0.218 4.545 4.350 -0.038 0.000 0.283 222 T C 0.853 175.484 174.700 -0.114 0.000 1.031 222 T CA -0.662 61.415 62.100 -0.037 0.000 1.002 222 T CB 1.775 70.622 68.868 -0.035 0.000 1.200 222 T HN -0.110 nan 8.240 nan 0.000 0.560 223 S N -0.566 115.087 115.700 -0.079 0.000 2.446 223 S HA 0.040 4.487 4.470 -0.038 0.000 0.225 223 S C 2.477 177.009 174.600 -0.112 0.000 1.016 223 S CA 1.439 59.577 58.200 -0.104 0.000 0.943 223 S CB -1.121 62.049 63.200 -0.051 0.000 0.786 223 S HN 0.884 nan 8.310 nan 0.000 0.508 224 Q N 0.807 120.555 119.800 -0.087 0.000 2.083 224 Q HA 0.188 4.504 4.340 -0.038 0.000 0.198 224 Q C 2.122 178.057 176.000 -0.109 0.000 0.969 224 Q CA 1.486 57.241 55.803 -0.079 0.000 0.838 224 Q CB -1.013 27.692 28.738 -0.055 0.000 0.900 224 Q HN 0.525 nan 8.270 nan 0.000 0.436 225 L N 0.419 121.563 121.223 -0.131 0.000 2.156 225 L HA 0.023 4.340 4.340 -0.038 0.000 0.208 225 L C 2.405 179.119 176.870 -0.259 0.000 1.095 225 L CA 1.669 56.410 54.840 -0.165 0.000 0.770 225 L CB -0.473 41.494 42.059 -0.153 0.000 0.914 225 L HN 0.419 nan 8.230 nan 0.000 0.439 226 R N -1.198 119.110 120.500 -0.319 0.000 2.210 226 R HA -0.037 4.279 4.340 -0.038 0.000 0.203 226 R C 1.832 177.944 176.300 -0.314 0.000 1.010 226 R CA 0.467 56.290 56.100 -0.460 0.000 1.008 226 R CB -0.295 29.654 30.300 -0.584 0.000 0.923 226 R HN 0.516 nan 8.270 nan 0.000 0.469 227 N N 1.843 120.421 118.700 -0.203 0.000 2.139 227 N HA -0.234 4.483 4.740 -0.038 0.000 0.193 227 N C 0.406 175.850 175.510 -0.110 0.000 0.975 227 N CA 2.150 55.124 53.050 -0.126 0.000 0.893 227 N CB -0.185 38.250 38.487 -0.087 0.000 1.073 227 N HN 0.145 nan 8.380 nan 0.000 0.661 228 D N -0.221 120.119 120.400 -0.100 0.000 2.970 228 D HA 0.197 4.814 4.640 -0.038 0.000 0.282 228 D C 0.339 176.599 176.300 -0.067 0.000 1.291 228 D CA -0.194 53.771 54.000 -0.058 0.000 0.967 228 D CB 0.802 41.590 40.800 -0.020 0.000 1.017 228 D HN 0.419 nan 8.370 nan 0.000 0.512 229 K N 0.376 120.680 120.400 -0.161 0.000 2.722 229 K HA 0.159 4.456 4.320 -0.038 0.000 0.239 229 K C -1.025 175.442 176.600 -0.222 0.000 1.658 229 K CA -0.074 56.038 56.287 -0.293 0.000 0.908 229 K CB 0.748 32.919 32.500 -0.549 0.000 2.016 229 K HN 0.176 nan 8.250 nan 0.000 0.370 230 Y N -1.412 118.634 120.300 -0.423 0.000 2.573 230 Y HA 0.470 5.000 4.550 -0.033 0.000 0.328 230 Y C -0.747 174.968 175.900 -0.308 0.000 1.170 230 Y CA -1.033 56.899 58.100 -0.281 0.000 1.078 230 Y CB 0.717 39.043 38.460 -0.223 0.000 1.341 230 Y HN 0.104 nan 8.280 nan 0.000 0.459 231 N N 1.065 119.785 118.700 0.033 0.000 2.210 231 N HA 0.070 4.787 4.740 -0.038 0.000 0.203 231 N C -0.998 174.630 175.510 0.196 0.000 1.175 231 N CA 0.347 53.386 53.050 -0.018 0.000 0.894 231 N CB 0.598 39.068 38.487 -0.030 0.000 1.041 231 N HN 0.879 nan 8.380 nan 0.000 0.506 232 N N -0.922 117.956 118.700 0.297 0.000 2.934 232 N HA 0.140 4.857 4.740 -0.038 0.000 0.253 232 N C 0.229 175.934 175.510 0.325 0.000 1.466 232 N CA -0.707 52.517 53.050 0.291 0.000 0.858 232 N CB 0.722 39.292 38.487 0.138 0.000 1.459 232 N HN -0.209 nan 8.380 nan 0.000 0.532 233 I N 0.126 120.745 120.570 0.082 0.000 2.361 233 I HA -0.200 3.947 4.170 -0.038 0.000 0.251 233 I C 1.887 178.088 176.117 0.139 0.000 1.133 233 I CA 1.950 63.269 61.300 0.032 0.000 1.413 233 I CB -0.202 37.610 38.000 -0.314 0.000 1.073 233 I HN 0.717 nan 8.210 nan 0.000 0.424 234 S N -0.117 115.631 115.700 0.080 0.000 2.368 234 S HA -0.190 4.257 4.470 -0.038 0.000 0.224 234 S C 1.842 176.502 174.600 0.099 0.000 1.029 234 S CA 1.263 59.505 58.200 0.070 0.000 0.988 234 S CB -0.721 62.498 63.200 0.030 0.000 0.838 234 S HN 0.606 nan 8.310 nan 0.000 0.462 235 E N 0.127 120.407 120.200 0.134 0.000 2.106 235 E HA -0.137 4.190 4.350 -0.038 0.000 0.192 235 E C 1.856 178.567 176.600 0.186 0.000 0.984 235 E CA 1.345 57.838 56.400 0.155 0.000 0.806 235 E CB -0.347 29.454 29.700 0.168 0.000 0.750 235 E HN 0.809 nan 8.360 nan 0.000 0.458 236 Y N 1.751 122.053 120.300 0.003 0.000 2.200 236 Y HA -0.146 4.381 4.550 -0.038 0.000 0.290 236 Y C 2.100 178.040 175.900 0.066 0.000 1.137 236 Y CA 1.453 59.393 58.100 -0.267 0.000 1.163 236 Y CB -0.007 38.183 38.460 -0.450 0.000 0.988 236 Y HN -0.201 nan 8.280 nan 0.000 0.518 237 R N 0.245 120.752 120.500 0.012 0.000 2.096 237 R HA -0.147 4.170 4.340 -0.038 0.000 0.235 237 R C 1.884 178.158 176.300 -0.044 0.000 1.127 237 R CA 1.417 57.468 56.100 -0.082 0.000 0.968 237 R CB -0.271 30.065 30.300 0.059 0.000 0.861 237 R HN 0.390 nan 8.270 nan 0.000 0.440 238 N N -0.174 118.543 118.700 0.027 0.000 2.142 238 N HA -0.203 4.514 4.740 -0.038 0.000 0.186 238 N C 1.218 176.801 175.510 0.122 0.000 1.023 238 N CA 1.011 54.097 53.050 0.060 0.000 0.852 238 N CB -0.451 38.074 38.487 0.063 0.000 0.998 238 N HN 0.302 nan 8.380 nan 0.000 0.424 239 W N 2.113 123.359 121.300 -0.090 0.000 2.335 239 W HA -0.067 4.573 4.660 -0.032 0.000 0.311 239 W C 1.794 178.230 176.519 -0.138 0.000 1.213 239 W CA 1.003 58.299 57.345 -0.082 0.000 1.274 239 W CB -0.273 29.148 29.460 -0.064 0.000 1.148 239 W HN -0.087 nan 8.180 nan 0.000 0.498 240 I N -0.215 120.160 120.570 -0.325 0.000 2.179 240 I HA -0.311 3.836 4.170 -0.038 0.000 0.242 240 I C 2.286 178.238 176.117 -0.275 0.000 1.088 240 I CA 1.742 62.762 61.300 -0.468 0.000 1.357 240 I CB -1.872 35.861 38.000 -0.444 0.000 1.051 240 I HN 0.112 nan 8.210 nan 0.000 0.409 241 Y N 2.607 122.766 120.300 -0.235 0.000 2.165 241 Y HA -0.312 4.215 4.550 -0.039 0.000 0.286 241 Y C 2.645 178.453 175.900 -0.154 0.000 1.155 241 Y CA 2.340 60.346 58.100 -0.156 0.000 1.164 241 Y CB -0.135 38.268 38.460 -0.096 0.000 0.978 241 Y HN 0.150 nan 8.280 nan 0.000 0.513 242 R N 0.083 120.591 120.500 0.014 0.000 2.423 242 R HA 0.427 4.744 4.340 -0.038 0.000 0.248 242 R C 1.066 177.248 176.300 -0.197 0.000 1.019 242 R CA 0.465 56.531 56.100 -0.056 0.000 1.119 242 R CB -1.040 29.304 30.300 0.072 0.000 1.176 242 R HN 0.857 nan 8.270 nan 0.000 0.526 243 G N 1.246 109.860 108.800 -0.310 0.000 2.142 243 G HA2 -0.311 3.626 3.960 -0.038 0.000 0.225 243 G HA3 -0.311 3.626 3.960 -0.038 0.000 0.225 243 G C 0.221 174.843 174.900 -0.462 0.000 1.015 243 G CA -0.301 44.601 45.100 -0.330 0.000 0.716 243 G HN 0.614 nan 8.290 nan 0.000 0.508 244 R N -1.674 118.316 120.500 -0.850 0.000 3.264 244 R HA -0.224 4.093 4.340 -0.038 0.000 0.251 244 R C 0.614 176.524 176.300 -0.650 0.000 0.971 244 R CA 1.844 57.038 56.100 -1.510 0.000 0.658 244 R CB -1.741 27.872 30.300 -1.145 0.000 1.095 244 R HN 1.161 nan 8.270 nan 0.000 0.443 245 K N 0.000 120.180 120.400 -0.367 0.000 2.780 245 K HA 0.000 4.297 4.320 -0.038 0.000 0.191 245 K CA 0.000 56.358 56.287 0.118 0.000 0.838 245 K CB 0.000 32.515 32.500 0.025 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543