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 2iml_1_D DATA FIRST_RESID 1 DATA SEQUENCE LRLADFGFTD GINEIIAITE NEDGSWNAAP IGIIVEDSSS DTAKAKLYRN DATA SEQUENCE RTRANLERSG VLFANVTDDA LVFAVSSFGN LNDDWYASPN PPIIKGAXAW DATA SEQUENCE CRFEAEXRSG VAHLKLTDGE IIEKRVRAIN RGLSAVIEAL VHATRYVAIK DATA SEQUENCE SDERRKELLE RIHYYREIVQ KCGSEREKRA FEIIXEKIGE GHHHHHH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.916 176.870 0.077 0.000 1.165 1 L CA 0.000 54.884 54.840 0.073 0.000 0.813 1 L CB 0.000 42.106 42.059 0.078 0.000 0.961 2 R N 0.917 121.493 120.500 0.127 0.000 2.534 2 R HA 0.501 4.874 4.340 0.055 0.000 0.301 2 R C 0.517 176.931 176.300 0.191 0.000 0.961 2 R CA -0.753 55.406 56.100 0.097 0.000 0.871 2 R CB 2.230 32.553 30.300 0.039 0.000 1.170 2 R HN 0.537 nan 8.270 nan 0.000 0.446 3 L N 1.829 123.143 121.223 0.150 0.000 2.079 3 L HA -0.231 4.142 4.340 0.055 0.000 0.210 3 L C 2.400 179.472 176.870 0.336 0.000 1.081 3 L CA 1.859 56.825 54.840 0.210 0.000 0.752 3 L CB -0.338 41.762 42.059 0.068 0.000 0.896 3 L HN 0.825 nan 8.230 nan 0.000 0.433 4 A N -0.564 122.369 122.820 0.187 0.000 2.019 4 A HA -0.215 4.138 4.320 0.055 0.000 0.219 4 A C 1.746 179.356 177.584 0.043 0.000 1.164 4 A CA 1.785 53.900 52.037 0.130 0.000 0.644 4 A CB -0.426 18.611 19.000 0.063 0.000 0.805 4 A HN 0.370 nan 8.150 nan 0.000 0.449 5 D N -1.455 118.909 120.400 -0.060 0.000 2.363 5 D HA 0.033 4.706 4.640 0.055 0.000 0.220 5 D C 0.109 176.022 176.300 -0.644 0.000 0.994 5 D CA 0.700 54.477 54.000 -0.372 0.000 0.890 5 D CB -0.113 40.359 40.800 -0.547 0.000 0.906 5 D HN 0.561 nan 8.370 nan 0.000 0.530 6 F N -0.965 119.040 119.950 0.092 0.000 2.735 6 F HA 0.345 4.905 4.527 0.054 0.000 0.308 6 F C 1.626 177.469 175.800 0.071 0.000 1.112 6 F CA -0.291 57.768 58.000 0.099 0.000 1.235 6 F CB 0.990 40.079 39.000 0.149 0.000 1.027 6 F HN -0.050 nan 8.300 nan 0.000 0.528 7 G N -0.108 108.768 108.800 0.128 0.000 2.159 7 G HA2 -0.266 3.727 3.960 0.055 0.000 0.227 7 G HA3 -0.266 3.727 3.960 0.055 0.000 0.227 7 G C 0.010 174.828 174.900 -0.137 0.000 0.986 7 G CA -0.653 44.420 45.100 -0.045 0.000 0.651 7 G HN 0.170 nan 8.290 nan 0.000 0.523 8 F N 1.972 121.985 119.950 0.105 0.000 2.384 8 F HA 0.622 5.180 4.527 0.052 0.000 0.338 8 F C 1.204 177.041 175.800 0.062 0.000 1.103 8 F CA 0.453 58.511 58.000 0.096 0.000 1.157 8 F CB 1.640 40.721 39.000 0.135 0.000 1.167 8 F HN 0.195 nan 8.300 nan 0.000 0.529 9 T N -1.488 113.189 114.554 0.205 0.000 2.927 9 T HA 0.360 4.743 4.350 0.055 0.000 0.286 9 T C -0.687 174.089 174.700 0.128 0.000 1.040 9 T CA -1.215 60.963 62.100 0.131 0.000 1.010 9 T CB 1.380 70.289 68.868 0.068 0.000 1.177 9 T HN 0.554 nan 8.240 nan 0.000 0.546 10 D N -0.198 120.252 120.400 0.083 0.000 2.419 10 D HA 0.433 5.106 4.640 0.055 0.000 0.236 10 D C 0.926 177.259 176.300 0.055 0.000 1.165 10 D CA 0.562 54.600 54.000 0.063 0.000 0.882 10 D CB 0.104 40.929 40.800 0.042 0.000 1.201 10 D HN 1.280 nan 8.370 nan 0.000 0.443 11 G N 0.393 109.220 108.800 0.045 0.000 2.418 11 G HA2 -0.080 3.913 3.960 0.055 0.000 0.206 11 G HA3 -0.080 3.913 3.960 0.055 0.000 0.206 11 G C -0.883 174.041 174.900 0.041 0.000 1.202 11 G CA -0.319 44.801 45.100 0.034 0.000 1.061 11 G HN 0.652 nan 8.290 nan 0.000 0.563 12 I N 1.828 122.419 120.570 0.036 0.000 2.433 12 I HA 0.377 4.579 4.170 0.055 0.000 0.292 12 I C -0.649 175.499 176.117 0.053 0.000 1.001 12 I CA -0.809 60.514 61.300 0.040 0.000 1.119 12 I CB 1.983 39.992 38.000 0.015 0.000 1.289 12 I HN 0.365 nan 8.210 nan 0.000 0.438 13 N N 6.172 124.931 118.700 0.097 0.000 2.446 13 N HA 0.221 4.993 4.740 0.055 0.000 0.265 13 N C -0.990 174.573 175.510 0.090 0.000 0.975 13 N CA -0.648 52.458 53.050 0.092 0.000 0.928 13 N CB 1.922 40.532 38.487 0.204 0.000 1.160 13 N HN 0.485 nan 8.380 nan 0.000 0.495 14 E N 2.746 122.978 120.200 0.053 0.000 2.152 14 E HA 0.259 4.642 4.350 0.055 0.000 0.285 14 E C 0.280 177.028 176.600 0.246 0.000 1.043 14 E CA -0.362 56.110 56.400 0.121 0.000 0.839 14 E CB 0.856 30.574 29.700 0.030 0.000 1.069 14 E HN 0.524 nan 8.360 nan 0.000 0.399 15 I N -1.117 119.587 120.570 0.224 0.000 3.239 15 I HA 0.468 4.671 4.170 0.055 0.000 0.314 15 I C -0.465 175.638 176.117 -0.024 0.000 1.126 15 I CA -1.224 60.165 61.300 0.148 0.000 0.973 15 I CB 0.966 39.055 38.000 0.150 0.000 1.252 15 I HN 0.079 nan 8.210 nan 0.000 0.463 16 I N 2.773 123.250 120.570 -0.155 0.000 2.312 16 I HA 0.518 4.721 4.170 0.055 0.000 0.291 16 I C 0.365 176.446 176.117 -0.059 0.000 1.031 16 I CA -0.526 60.636 61.300 -0.231 0.000 1.293 16 I CB 0.460 38.242 38.000 -0.363 0.000 1.403 16 I HN 0.823 nan 8.210 nan 0.000 0.484 17 A N 8.465 131.266 122.820 -0.033 0.000 2.309 17 A HA 0.673 5.026 4.320 0.055 0.000 0.290 17 A C -0.075 177.538 177.584 0.049 0.000 1.206 17 A CA -0.347 51.713 52.037 0.038 0.000 0.850 17 A CB 0.091 19.107 19.000 0.026 0.000 1.118 17 A HN 0.661 nan 8.150 nan 0.000 0.523 18 I N 3.205 123.834 120.570 0.098 0.000 2.362 18 I HA 0.441 4.644 4.170 0.055 0.000 0.289 18 I C 0.321 176.587 176.117 0.249 0.000 0.994 18 I CA -0.212 61.147 61.300 0.097 0.000 1.158 18 I CB 2.051 39.990 38.000 -0.102 0.000 1.315 18 I HN 0.741 nan 8.210 nan 0.000 0.451 19 T N 0.911 115.671 114.554 0.345 0.000 2.906 19 T HA 0.418 4.801 4.350 0.055 0.000 0.295 19 T C -0.698 174.318 174.700 0.526 0.000 1.075 19 T CA -0.930 61.423 62.100 0.422 0.000 1.005 19 T CB 2.183 71.190 68.868 0.231 0.000 1.136 19 T HN 0.564 nan 8.240 nan 0.000 0.498 20 E N 1.612 122.057 120.200 0.409 0.000 2.259 20 E HA 0.200 4.583 4.350 0.055 0.000 0.281 20 E C -0.137 176.482 176.600 0.032 0.000 1.037 20 E CA -0.677 55.780 56.400 0.096 0.000 0.854 20 E CB 0.456 30.131 29.700 -0.041 0.000 1.051 20 E HN 0.470 nan 8.360 nan 0.000 0.409 21 N N 2.802 121.483 118.700 -0.032 0.000 2.381 21 N HA -0.028 4.745 4.740 0.055 0.000 0.254 21 N C 0.714 176.190 175.510 -0.056 0.000 1.264 21 N CA 0.025 53.059 53.050 -0.025 0.000 0.942 21 N CB 0.573 39.042 38.487 -0.030 0.000 1.190 21 N HN 0.597 nan 8.380 nan 0.000 0.495 22 E N -0.056 120.123 120.200 -0.035 0.000 2.130 22 E HA -0.220 4.163 4.350 0.055 0.000 0.196 22 E C 0.320 176.884 176.600 -0.060 0.000 0.998 22 E CA 1.400 57.778 56.400 -0.038 0.000 0.806 22 E CB 0.014 29.700 29.700 -0.023 0.000 0.738 22 E HN 0.573 nan 8.360 nan 0.000 0.459 23 D N -1.491 118.866 120.400 -0.072 0.000 2.340 23 D HA 0.034 4.707 4.640 0.055 0.000 0.220 23 D C 1.207 177.426 176.300 -0.134 0.000 1.039 23 D CA 0.750 54.699 54.000 -0.085 0.000 0.866 23 D CB 0.382 41.142 40.800 -0.068 0.000 0.913 23 D HN 0.227 nan 8.370 nan 0.000 0.523 24 G N 0.088 108.780 108.800 -0.181 0.000 2.195 24 G HA2 -0.290 3.703 3.960 0.055 0.000 0.246 24 G HA3 -0.290 3.703 3.960 0.055 0.000 0.246 24 G C 0.474 175.101 174.900 -0.455 0.000 0.984 24 G CA 0.381 45.305 45.100 -0.293 0.000 0.633 24 G HN 0.813 nan 8.290 nan 0.000 0.525 25 S N -0.713 114.788 115.700 -0.331 0.000 2.614 25 S HA 0.586 5.088 4.470 0.055 0.000 0.265 25 S C 0.109 174.493 174.600 -0.360 0.000 1.303 25 S CA -0.315 57.675 58.200 -0.350 0.000 1.000 25 S CB 0.951 64.060 63.200 -0.151 0.000 0.935 25 S HN 0.461 nan 8.310 nan 0.000 0.551 26 W N 1.065 122.297 121.300 -0.115 0.000 2.381 26 W HA 0.456 5.148 4.660 0.054 0.000 0.329 26 W C 0.843 177.357 176.519 -0.009 0.000 1.157 26 W CA -0.697 56.602 57.345 -0.078 0.000 1.240 26 W CB 0.769 30.128 29.460 -0.168 0.000 1.199 26 W HN 0.661 nan 8.180 nan 0.000 0.579 27 N N 1.402 120.298 118.700 0.327 0.000 2.372 27 N HA 0.647 5.420 4.740 0.055 0.000 0.291 27 N C -1.510 174.106 175.510 0.177 0.000 1.024 27 N CA -0.286 52.880 53.050 0.194 0.000 0.873 27 N CB 1.396 39.962 38.487 0.133 0.000 1.206 27 N HN 0.516 nan 8.380 nan 0.000 0.486 28 A N 2.153 125.031 122.820 0.096 0.000 2.355 28 A HA 0.849 5.202 4.320 0.055 0.000 0.317 28 A C -1.169 176.373 177.584 -0.070 0.000 1.094 28 A CA -0.558 51.483 52.037 0.007 0.000 0.764 28 A CB 1.361 20.333 19.000 -0.047 0.000 1.230 28 A HN 0.762 nan 8.150 nan 0.000 0.448 29 A N 3.043 125.808 122.820 -0.091 0.000 2.566 29 A HA 0.815 5.168 4.320 0.055 0.000 0.297 29 A C -3.317 174.189 177.584 -0.129 0.000 1.059 29 A CA -1.397 50.571 52.037 -0.115 0.000 0.691 29 A CB 1.264 20.228 19.000 -0.061 0.000 1.282 29 A HN 0.489 nan 8.150 nan 0.000 0.401 30 P HA 0.502 nan 4.420 nan 0.000 0.271 30 P C -0.694 176.600 177.300 -0.010 0.000 1.216 30 P CA 0.181 63.235 63.100 -0.078 0.000 0.771 30 P CB 0.463 32.190 31.700 0.044 0.000 0.864 31 I N 1.466 122.051 120.570 0.024 0.000 2.894 31 I HA 0.384 4.587 4.170 0.055 0.000 0.302 31 I C 0.460 176.605 176.117 0.046 0.000 1.188 31 I CA -0.687 60.626 61.300 0.022 0.000 1.014 31 I CB 2.109 40.107 38.000 -0.002 0.000 1.242 31 I HN 0.351 nan 8.210 nan 0.000 0.430 32 G N 5.094 113.910 108.800 0.026 0.000 2.325 32 G HA2 0.627 4.619 3.960 0.055 0.000 0.298 32 G HA3 0.627 4.619 3.960 0.055 0.000 0.298 32 G C -0.508 174.395 174.900 0.005 0.000 1.134 32 G CA -0.322 44.796 45.100 0.030 0.000 0.876 32 G HN 0.434 nan 8.290 nan 0.000 0.452 33 I N 3.072 123.671 120.570 0.047 0.000 2.304 33 I HA 0.234 4.437 4.170 0.055 0.000 0.291 33 I C -0.052 176.074 176.117 0.015 0.000 1.018 33 I CA -0.412 60.879 61.300 -0.015 0.000 1.260 33 I CB 1.354 39.353 38.000 -0.003 0.000 1.390 33 I HN 0.240 nan 8.210 nan 0.000 0.475 34 I N 7.347 127.884 120.570 -0.054 0.000 2.342 34 I HA 0.279 4.482 4.170 0.055 0.000 0.291 34 I C -0.374 175.722 176.117 -0.034 0.000 1.010 34 I CA -0.467 60.813 61.300 -0.032 0.000 1.308 34 I CB 1.189 39.153 38.000 -0.060 0.000 1.400 34 I HN 0.194 nan 8.210 nan 0.000 0.488 35 V N 6.730 126.650 119.914 0.010 0.000 2.531 35 V HA 0.257 4.409 4.120 0.055 0.000 0.301 35 V C 0.517 176.624 176.094 0.021 0.000 1.034 35 V CA -0.543 61.767 62.300 0.017 0.000 0.865 35 V CB 1.803 33.668 31.823 0.070 0.000 0.995 35 V HN 0.686 nan 8.190 nan 0.000 0.424 36 E N 1.840 122.047 120.200 0.011 0.000 2.216 36 E HA 0.076 4.459 4.350 0.055 0.000 0.192 36 E C 0.102 176.714 176.600 0.021 0.000 0.973 36 E CA 0.587 56.996 56.400 0.014 0.000 0.851 36 E CB 0.511 30.215 29.700 0.008 0.000 0.804 36 E HN 0.742 nan 8.360 nan 0.000 0.477 37 D N -0.208 120.206 120.400 0.024 0.000 2.479 37 D HA 0.050 4.722 4.640 0.055 0.000 0.246 37 D C 0.548 176.871 176.300 0.039 0.000 1.336 37 D CA -0.153 53.864 54.000 0.028 0.000 0.967 37 D CB 1.056 41.868 40.800 0.021 0.000 1.275 37 D HN -0.148 nan 8.370 nan 0.000 0.577 38 S N 1.444 117.175 115.700 0.053 0.000 2.507 38 S HA -0.139 4.364 4.470 0.055 0.000 0.235 38 S C 1.657 176.295 174.600 0.063 0.000 0.988 38 S CA 0.976 59.222 58.200 0.077 0.000 0.944 38 S CB -0.263 62.996 63.200 0.100 0.000 0.762 38 S HN 0.358 nan 8.310 nan 0.000 0.526 39 S N 1.434 117.158 115.700 0.041 0.000 2.561 39 S HA 0.104 4.607 4.470 0.055 0.000 0.225 39 S C 0.996 175.613 174.600 0.029 0.000 0.977 39 S CA 0.111 58.329 58.200 0.031 0.000 0.926 39 S CB -0.583 62.629 63.200 0.020 0.000 0.769 39 S HN 0.733 nan 8.310 nan 0.000 0.533 40 S N 1.683 117.401 115.700 0.030 0.000 2.713 40 S HA 0.427 4.930 4.470 0.055 0.000 0.277 40 S C 0.139 174.754 174.600 0.024 0.000 1.168 40 S CA -0.103 58.111 58.200 0.023 0.000 0.994 40 S CB 1.032 64.243 63.200 0.019 0.000 1.054 40 S HN 0.387 nan 8.310 nan 0.000 0.555 41 D N -0.801 119.608 120.400 0.015 0.000 2.402 41 D HA 0.157 4.830 4.640 0.055 0.000 0.216 41 D C 0.267 176.582 176.300 0.025 0.000 1.128 41 D CA -0.187 53.816 54.000 0.005 0.000 0.833 41 D CB -0.151 40.641 40.800 -0.013 0.000 0.971 41 D HN 0.469 nan 8.370 nan 0.000 0.503 42 T N -0.803 113.766 114.554 0.025 0.000 2.855 42 T HA 0.730 5.112 4.350 0.055 0.000 0.281 42 T C -0.800 173.899 174.700 -0.001 0.000 1.007 42 T CA -0.187 61.928 62.100 0.027 0.000 1.009 42 T CB 1.399 70.282 68.868 0.024 0.000 0.983 42 T HN 0.279 nan 8.240 nan 0.000 0.455 43 A N 3.808 126.605 122.820 -0.039 0.000 2.557 43 A HA 0.862 5.214 4.320 0.055 0.000 0.292 43 A C -1.452 176.027 177.584 -0.176 0.000 1.139 43 A CA -0.925 51.039 52.037 -0.120 0.000 0.665 43 A CB 1.423 20.295 19.000 -0.213 0.000 1.285 43 A HN 0.789 nan 8.150 nan 0.000 0.433 44 K N -1.090 119.181 120.400 -0.215 0.000 2.509 44 K HA 0.799 5.151 4.320 0.055 0.000 0.266 44 K C -1.060 175.391 176.600 -0.248 0.000 0.987 44 K CA -0.386 55.739 56.287 -0.270 0.000 0.868 44 K CB 2.734 35.068 32.500 -0.277 0.000 1.421 44 K HN 1.286 nan 8.250 nan 0.000 0.444 45 A N 1.568 124.239 122.820 -0.250 0.000 2.486 45 A HA 0.553 4.906 4.320 0.055 0.000 0.300 45 A C -1.566 175.914 177.584 -0.173 0.000 1.048 45 A CA -0.834 51.092 52.037 -0.184 0.000 0.696 45 A CB 1.191 20.085 19.000 -0.175 0.000 1.278 45 A HN 0.597 nan 8.150 nan 0.000 0.405 46 K N 1.726 122.044 120.400 -0.138 0.000 2.265 46 K HA 0.650 5.003 4.320 0.055 0.000 0.267 46 K C -1.367 175.147 176.600 -0.144 0.000 0.994 46 K CA -0.083 56.110 56.287 -0.156 0.000 0.860 46 K CB 1.482 33.889 32.500 -0.155 0.000 1.099 46 K HN 0.576 nan 8.250 nan 0.000 0.448 47 L N 3.806 124.932 121.223 -0.161 0.000 2.362 47 L HA 0.442 4.815 4.340 0.055 0.000 0.275 47 L C -0.407 176.367 176.870 -0.160 0.000 0.998 47 L CA -1.162 53.620 54.840 -0.098 0.000 0.820 47 L CB 0.720 42.750 42.059 -0.049 0.000 1.270 47 L HN 0.503 nan 8.230 nan 0.000 0.415 48 Y N 0.862 121.149 120.300 -0.022 0.000 2.220 48 Y HA 0.112 4.681 4.550 0.033 0.000 0.347 48 Y C 1.083 176.977 175.900 -0.010 0.000 1.311 48 Y CA -0.143 57.949 58.100 -0.014 0.000 1.593 48 Y CB 0.362 38.815 38.460 -0.013 0.000 1.419 48 Y HN 0.470 nan 8.280 nan 0.000 0.614 49 R N 2.471 123.082 120.500 0.185 0.000 3.688 49 R HA 0.054 4.427 4.340 0.055 0.000 0.194 49 R C -1.187 175.160 176.300 0.078 0.000 1.677 49 R CA -0.155 56.002 56.100 0.095 0.000 1.351 49 R CB -1.415 28.933 30.300 0.080 0.000 1.338 49 R HN 0.723 nan 8.270 nan 0.000 0.731 50 N N -0.333 118.409 118.700 0.070 0.000 2.619 50 N HA 0.161 4.933 4.740 0.055 0.000 0.294 50 N C 0.397 175.931 175.510 0.039 0.000 1.279 50 N CA -1.015 52.066 53.050 0.051 0.000 0.867 50 N CB 0.528 39.045 38.487 0.051 0.000 1.329 50 N HN -0.024 nan 8.380 nan 0.000 0.557 51 R N -0.597 119.923 120.500 0.034 0.000 2.096 51 R HA 0.002 4.375 4.340 0.055 0.000 0.235 51 R C 1.202 177.528 176.300 0.043 0.000 1.127 51 R CA 2.114 58.236 56.100 0.037 0.000 0.968 51 R CB -1.183 29.139 30.300 0.037 0.000 0.861 51 R HN 0.766 nan 8.270 nan 0.000 0.440 52 T N 0.328 114.907 114.554 0.041 0.000 2.652 52 T HA -0.185 4.198 4.350 0.055 0.000 0.267 52 T C 1.754 176.476 174.700 0.038 0.000 1.039 52 T CA 1.745 63.872 62.100 0.045 0.000 1.153 52 T CB -0.306 68.580 68.868 0.031 0.000 0.863 52 T HN 0.335 nan 8.240 nan 0.000 0.428 53 R N 0.876 121.393 120.500 0.028 0.000 2.073 53 R HA -0.053 4.319 4.340 0.055 0.000 0.234 53 R C 2.620 178.935 176.300 0.024 0.000 1.134 53 R CA 1.460 57.571 56.100 0.019 0.000 0.952 53 R CB -0.499 29.810 30.300 0.015 0.000 0.850 53 R HN 0.373 nan 8.270 nan 0.000 0.433 54 A N 1.232 124.069 122.820 0.028 0.000 1.908 54 A HA -0.202 4.151 4.320 0.055 0.000 0.218 54 A C 1.799 179.401 177.584 0.031 0.000 1.181 54 A CA 1.799 53.852 52.037 0.027 0.000 0.627 54 A CB -0.654 18.362 19.000 0.026 0.000 0.818 54 A HN 0.426 nan 8.150 nan 0.000 0.445 55 N N 0.162 118.887 118.700 0.042 0.000 2.120 55 N HA -0.081 4.692 4.740 0.055 0.000 0.188 55 N C 1.620 177.163 175.510 0.056 0.000 1.024 55 N CA 1.353 54.437 53.050 0.055 0.000 0.852 55 N CB -0.515 38.022 38.487 0.084 0.000 1.003 55 N HN 0.522 nan 8.380 nan 0.000 0.424 56 L N 1.104 122.356 121.223 0.049 0.000 2.093 56 L HA -0.070 4.303 4.340 0.055 0.000 0.208 56 L C 2.085 178.972 176.870 0.028 0.000 1.085 56 L CA 0.898 55.761 54.840 0.039 0.000 0.755 56 L CB -0.319 41.754 42.059 0.024 0.000 0.904 56 L HN 0.107 nan 8.230 nan 0.000 0.435 57 E N 0.152 120.366 120.200 0.023 0.000 2.160 57 E HA -0.254 4.129 4.350 0.055 0.000 0.195 57 E C 2.205 178.815 176.600 0.018 0.000 0.991 57 E CA 1.132 57.542 56.400 0.018 0.000 0.810 57 E CB -0.102 29.607 29.700 0.015 0.000 0.742 57 E HN 0.433 nan 8.360 nan 0.000 0.466 58 R N 0.311 120.824 120.500 0.022 0.000 2.100 58 R HA -0.042 4.331 4.340 0.055 0.000 0.220 58 R C 2.281 178.595 176.300 0.023 0.000 1.091 58 R CA 1.466 57.578 56.100 0.019 0.000 0.986 58 R CB 0.202 30.513 30.300 0.018 0.000 0.888 58 R HN 0.151 nan 8.270 nan 0.000 0.444 59 S N -2.245 113.476 115.700 0.034 0.000 2.575 59 S HA 0.175 4.678 4.470 0.055 0.000 0.230 59 S C 1.212 175.835 174.600 0.038 0.000 1.062 59 S CA 0.413 58.639 58.200 0.042 0.000 0.913 59 S CB 0.896 64.138 63.200 0.069 0.000 0.837 59 S HN 0.440 nan 8.310 nan 0.000 0.487 60 G N 0.944 109.765 108.800 0.034 0.000 2.225 60 G HA2 -0.196 3.796 3.960 0.055 0.000 0.267 60 G HA3 -0.196 3.796 3.960 0.055 0.000 0.267 60 G C -0.096 174.814 174.900 0.017 0.000 1.024 60 G CA 0.384 45.499 45.100 0.024 0.000 0.784 60 G HN 1.007 nan 8.290 nan 0.000 0.507 61 V N 0.349 120.279 119.914 0.028 0.000 2.443 61 V HA 0.677 4.829 4.120 0.055 0.000 0.293 61 V C -0.207 175.881 176.094 -0.010 0.000 1.021 61 V CA -0.896 61.390 62.300 -0.024 0.000 0.848 61 V CB 1.765 33.585 31.823 -0.005 0.000 0.998 61 V HN 0.476 nan 8.190 nan 0.000 0.424 62 L N 5.815 127.003 121.223 -0.059 0.000 2.325 62 L HA 0.722 5.095 4.340 0.055 0.000 0.281 62 L C -1.046 175.794 176.870 -0.050 0.000 1.004 62 L CA 0.110 54.967 54.840 0.027 0.000 0.823 62 L CB 1.122 43.211 42.059 0.050 0.000 1.236 62 L HN 0.428 nan 8.230 nan 0.000 0.415 63 F N 3.931 123.966 119.950 0.141 0.000 2.399 63 F HA 0.758 5.317 4.527 0.054 0.000 0.334 63 F C 0.672 176.574 175.800 0.170 0.000 1.097 63 F CA -0.098 57.978 58.000 0.128 0.000 1.076 63 F CB 1.665 40.620 39.000 -0.075 0.000 1.162 63 F HN 0.649 nan 8.300 nan 0.000 0.495 64 A N 3.032 126.113 122.820 0.435 0.000 2.350 64 A HA 0.577 4.930 4.320 0.055 0.000 0.324 64 A C -0.924 176.847 177.584 0.313 0.000 1.118 64 A CA -0.784 51.475 52.037 0.369 0.000 0.783 64 A CB 0.903 20.243 19.000 0.566 0.000 1.236 64 A HN 0.866 nan 8.150 nan 0.000 0.457 65 N N 0.759 119.565 118.700 0.177 0.000 2.372 65 N HA 0.464 5.236 4.740 0.055 0.000 0.285 65 N C -1.337 174.217 175.510 0.075 0.000 1.008 65 N CA -0.493 52.633 53.050 0.128 0.000 0.880 65 N CB 2.096 40.591 38.487 0.013 0.000 1.239 65 N HN 0.356 nan 8.380 nan 0.000 0.484 66 V N 2.089 122.050 119.914 0.078 0.000 2.385 66 V HA 0.354 4.506 4.120 0.055 0.000 0.269 66 V C 0.427 176.543 176.094 0.037 0.000 1.043 66 V CA 0.074 62.379 62.300 0.008 0.000 0.906 66 V CB 0.976 32.760 31.823 -0.066 0.000 0.995 66 V HN 0.665 nan 8.190 nan 0.000 0.467 67 T N 2.212 116.812 114.554 0.077 0.000 2.868 67 T HA 0.424 4.807 4.350 0.055 0.000 0.306 67 T C -0.636 174.197 174.700 0.221 0.000 1.224 67 T CA -0.488 61.678 62.100 0.110 0.000 1.012 67 T CB 1.874 70.778 68.868 0.059 0.000 1.221 67 T HN 0.787 nan 8.240 nan 0.000 0.499 68 D N 1.045 121.538 120.400 0.156 0.000 2.538 68 D HA 0.184 4.857 4.640 0.055 0.000 0.231 68 D C -0.148 176.237 176.300 0.142 0.000 1.229 68 D CA -0.332 53.743 54.000 0.125 0.000 0.828 68 D CB 0.187 41.012 40.800 0.041 0.000 1.035 68 D HN 0.364 nan 8.370 nan 0.000 0.495 69 D N 0.876 121.406 120.400 0.217 0.000 2.339 69 D HA 0.309 4.981 4.640 0.055 0.000 0.241 69 D C 1.232 177.692 176.300 0.267 0.000 1.183 69 D CA -0.234 53.878 54.000 0.187 0.000 0.859 69 D CB 1.588 42.481 40.800 0.155 0.000 1.067 69 D HN 0.091 nan 8.370 nan 0.000 0.484 70 A N 4.625 127.547 122.820 0.170 0.000 1.978 70 A HA -0.151 4.202 4.320 0.055 0.000 0.220 70 A C 2.284 179.975 177.584 0.178 0.000 1.170 70 A CA 0.909 53.036 52.037 0.151 0.000 0.636 70 A CB -0.353 18.697 19.000 0.083 0.000 0.810 70 A HN 0.723 nan 8.150 nan 0.000 0.448 71 L N -0.735 120.590 121.223 0.170 0.000 2.056 71 L HA -0.142 4.231 4.340 0.055 0.000 0.207 71 L C 2.530 179.481 176.870 0.135 0.000 1.078 71 L CA 0.955 55.907 54.840 0.186 0.000 0.749 71 L CB -0.402 41.804 42.059 0.245 0.000 0.901 71 L HN 0.262 nan 8.230 nan 0.000 0.433 72 V N -0.612 119.369 119.914 0.111 0.000 2.343 72 V HA -0.299 3.854 4.120 0.055 0.000 0.247 72 V C 2.227 178.170 176.094 -0.251 0.000 1.051 72 V CA 1.892 64.089 62.300 -0.171 0.000 1.036 72 V CB -0.607 31.134 31.823 -0.137 0.000 0.654 72 V HN 0.216 nan 8.190 nan 0.000 0.451 73 F N 0.697 120.577 119.950 -0.116 0.000 2.102 73 F HA -0.156 4.403 4.527 0.053 0.000 0.298 73 F C 2.454 178.166 175.800 -0.146 0.000 1.105 73 F CA 1.673 59.593 58.000 -0.133 0.000 1.239 73 F CB -0.812 38.127 39.000 -0.102 0.000 0.991 73 F HN 0.086 nan 8.300 nan 0.000 0.474 74 A N -0.296 122.588 122.820 0.106 0.000 1.877 74 A HA -0.124 4.229 4.320 0.055 0.000 0.216 74 A C 2.332 179.973 177.584 0.096 0.000 1.186 74 A CA 1.934 54.031 52.037 0.099 0.000 0.620 74 A CB -1.212 17.861 19.000 0.121 0.000 0.822 74 A HN 0.168 nan 8.150 nan 0.000 0.443 75 V N 0.927 120.831 119.914 -0.017 0.000 2.307 75 V HA -0.220 3.932 4.120 0.055 0.000 0.245 75 V C 2.956 178.964 176.094 -0.142 0.000 1.045 75 V CA 2.370 64.630 62.300 -0.066 0.000 1.024 75 V CB -0.917 30.741 31.823 -0.276 0.000 0.651 75 V HN 0.804 nan 8.190 nan 0.000 0.449 76 S N -0.774 114.752 115.700 -0.289 0.000 2.474 76 S HA -0.134 4.369 4.470 0.055 0.000 0.235 76 S C 1.942 176.396 174.600 -0.244 0.000 0.997 76 S CA 1.387 59.417 58.200 -0.283 0.000 0.949 76 S CB -0.357 62.627 63.200 -0.359 0.000 0.766 76 S HN 0.460 nan 8.310 nan 0.000 0.517 77 S N 0.741 116.252 115.700 -0.314 0.000 2.423 77 S HA 0.162 4.664 4.470 0.055 0.000 0.231 77 S C 0.592 174.759 174.600 -0.722 0.000 1.014 77 S CA 1.020 58.873 58.200 -0.577 0.000 0.965 77 S CB -0.328 62.358 63.200 -0.857 0.000 0.785 77 S HN 0.716 nan 8.310 nan 0.000 0.495 78 F N -0.186 119.734 119.950 -0.050 0.000 2.746 78 F HA 0.481 5.039 4.527 0.053 0.000 0.320 78 F C 0.989 176.777 175.800 -0.021 0.000 1.097 78 F CA -0.124 57.859 58.000 -0.028 0.000 1.195 78 F CB 0.830 39.818 39.000 -0.020 0.000 1.056 78 F HN 0.155 nan 8.300 nan 0.000 0.562 79 G N -0.372 108.478 108.800 0.084 0.000 2.495 79 G HA2 0.262 4.255 3.960 0.055 0.000 0.294 79 G HA3 0.262 4.255 3.960 0.055 0.000 0.294 79 G C -1.926 172.967 174.900 -0.011 0.000 1.397 79 G CA -0.786 44.347 45.100 0.055 0.000 0.790 79 G HN -0.138 nan 8.290 nan 0.000 0.486 80 N N -1.017 117.688 118.700 0.008 0.000 2.463 80 N HA 0.557 5.330 4.740 0.055 0.000 0.270 80 N C -0.137 175.344 175.510 -0.049 0.000 1.205 80 N CA -0.493 52.553 53.050 -0.007 0.000 0.974 80 N CB 0.852 39.368 38.487 0.048 0.000 1.197 80 N HN 0.394 nan 8.380 nan 0.000 0.504 81 L N 2.343 123.523 121.223 -0.071 0.000 2.275 81 L HA 0.348 4.721 4.340 0.055 0.000 0.288 81 L C 0.431 177.446 176.870 0.240 0.000 1.046 81 L CA -1.071 53.676 54.840 -0.154 0.000 0.805 81 L CB 0.811 42.624 42.059 -0.411 0.000 1.193 81 L HN 0.676 nan 8.230 nan 0.000 0.426 82 N N 0.933 119.862 118.700 0.381 0.000 2.327 82 N HA 0.023 4.796 4.740 0.055 0.000 0.257 82 N C 0.396 176.201 175.510 0.491 0.000 1.281 82 N CA -0.482 52.795 53.050 0.379 0.000 0.942 82 N CB 0.432 39.093 38.487 0.290 0.000 1.199 82 N HN 0.383 nan 8.380 nan 0.000 0.532 83 D N -0.804 119.783 120.400 0.313 0.000 2.182 83 D HA -0.142 4.530 4.640 0.055 0.000 0.201 83 D C 0.645 177.132 176.300 0.312 0.000 0.986 83 D CA 1.133 55.302 54.000 0.282 0.000 0.847 83 D CB -0.321 40.556 40.800 0.130 0.000 0.942 83 D HN 0.546 nan 8.370 nan 0.000 0.467 84 D N -0.621 119.911 120.400 0.220 0.000 2.263 84 D HA -0.149 4.523 4.640 0.055 0.000 0.208 84 D C 1.653 177.948 176.300 -0.009 0.000 0.971 84 D CA 0.527 54.559 54.000 0.053 0.000 0.867 84 D CB -0.359 40.397 40.800 -0.072 0.000 0.929 84 D HN 0.450 nan 8.370 nan 0.000 0.492 85 W N -0.196 121.156 121.300 0.086 0.000 2.770 85 W HA 0.062 4.757 4.660 0.058 0.000 0.256 85 W C 0.289 176.702 176.519 -0.176 0.000 1.291 85 W CA -0.154 57.150 57.345 -0.069 0.000 1.396 85 W CB -0.216 29.140 29.460 -0.174 0.000 1.114 85 W HN -0.120 nan 8.180 nan 0.000 0.637 86 Y N -0.158 120.244 120.300 0.170 0.000 2.320 86 Y HA 0.412 4.995 4.550 0.054 0.000 0.334 86 Y C 1.186 177.101 175.900 0.025 0.000 1.055 86 Y CA -0.376 57.766 58.100 0.071 0.000 1.143 86 Y CB 1.317 39.806 38.460 0.049 0.000 1.193 86 Y HN -0.143 nan 8.280 nan 0.000 0.477 87 A N 1.988 124.881 122.820 0.121 0.000 2.030 87 A HA 0.120 4.473 4.320 0.055 0.000 0.215 87 A C 0.720 178.337 177.584 0.054 0.000 1.164 87 A CA 0.827 52.903 52.037 0.065 0.000 0.697 87 A CB 0.122 19.142 19.000 0.032 0.000 0.827 87 A HN 0.452 nan 8.150 nan 0.000 0.457 88 S N -1.099 114.636 115.700 0.058 0.000 2.614 88 S HA 0.510 5.013 4.470 0.055 0.000 0.275 88 S C -2.516 172.072 174.600 -0.020 0.000 1.161 88 S CA -1.025 57.168 58.200 -0.012 0.000 0.969 88 S CB 1.949 65.088 63.200 -0.101 0.000 1.059 88 S HN 0.020 nan 8.310 nan 0.000 0.482 89 P HA 0.162 nan 4.420 nan 0.000 0.227 89 P C -0.200 177.122 177.300 0.037 0.000 1.161 89 P CA 0.562 63.664 63.100 0.003 0.000 0.788 89 P CB -0.126 31.584 31.700 0.017 0.000 0.822 90 N N 0.172 118.815 118.700 -0.094 0.000 2.616 90 N HA 0.233 5.006 4.740 0.055 0.000 0.281 90 N C -2.871 172.481 175.510 -0.263 0.000 1.145 90 N CA -1.611 51.345 53.050 -0.156 0.000 0.919 90 N CB 1.187 39.666 38.487 -0.013 0.000 1.509 90 N HN -0.170 nan 8.380 nan 0.000 0.537 91 P HA 0.312 nan 4.420 nan 0.000 0.272 91 P C -2.784 174.001 177.300 -0.859 0.000 1.223 91 P CA -1.041 61.516 63.100 -0.906 0.000 0.784 91 P CB -0.084 30.715 31.700 -1.503 0.000 0.923 92 P HA 0.177 nan 4.420 nan 0.000 0.269 92 P C -0.373 176.629 177.300 -0.497 0.000 1.263 92 P CA 0.474 63.081 63.100 -0.821 0.000 0.813 92 P CB -0.037 30.739 31.700 -1.539 0.000 0.868 93 I N 4.786 125.197 120.570 -0.264 0.000 2.354 93 I HA 0.343 4.546 4.170 0.055 0.000 0.292 93 I C 0.998 177.078 176.117 -0.062 0.000 0.989 93 I CA -1.131 60.099 61.300 -0.118 0.000 1.188 93 I CB 1.318 39.258 38.000 -0.100 0.000 1.342 93 I HN 0.118 nan 8.210 nan 0.000 0.457 94 I N 5.703 126.169 120.570 -0.173 0.000 2.575 94 I HA 0.109 4.312 4.170 0.055 0.000 0.285 94 I C 0.620 176.691 176.117 -0.076 0.000 1.085 94 I CA -0.520 60.623 61.300 -0.263 0.000 1.403 94 I CB 0.459 38.272 38.000 -0.310 0.000 1.409 94 I HN 0.508 nan 8.210 nan 0.000 0.557 95 K N 4.090 124.470 120.400 -0.033 0.000 2.511 95 K HA 0.081 4.434 4.320 0.055 0.000 0.280 95 K C 1.039 177.652 176.600 0.021 0.000 1.008 95 K CA 1.017 57.306 56.287 0.005 0.000 1.050 95 K CB 0.090 32.587 32.500 -0.006 0.000 0.889 95 K HN 0.997 nan 8.250 nan 0.000 0.484 96 G N 1.268 110.083 108.800 0.025 0.000 2.176 96 G HA2 -0.327 3.666 3.960 0.055 0.000 0.253 96 G HA3 -0.327 3.666 3.960 0.055 0.000 0.253 96 G C 0.403 175.328 174.900 0.042 0.000 0.979 96 G CA 0.093 45.214 45.100 0.034 0.000 0.641 96 G HN 0.871 nan 8.290 nan 0.000 0.530 100 W N 0.248 121.613 121.300 0.109 0.000 2.950 100 W HA 0.691 5.383 4.660 0.053 0.000 0.340 100 W C -0.779 175.743 176.519 0.006 0.000 1.139 100 W CA -0.550 56.840 57.345 0.075 0.000 1.188 100 W CB 0.895 30.381 29.460 0.044 0.000 1.426 100 W HN 1.589 nan 8.180 nan 0.000 0.531 101 C N 1.411 120.800 119.300 0.148 0.000 3.241 101 C HA 0.824 5.317 4.460 0.055 0.000 0.312 101 C C -0.680 174.326 174.990 0.026 0.000 1.350 101 C CA -1.093 57.730 59.018 -0.324 0.000 1.415 101 C CB 2.213 29.497 27.740 -0.761 0.000 1.770 101 C HN 0.973 nan 8.230 nan 0.000 0.466 102 R N 0.879 121.220 120.500 -0.264 0.000 2.445 102 R HA 0.747 5.120 4.340 0.055 0.000 0.308 102 R C -1.947 174.003 176.300 -0.582 0.000 0.961 102 R CA -0.370 55.519 56.100 -0.352 0.000 0.862 102 R CB 0.947 31.113 30.300 -0.223 0.000 1.144 102 R HN 0.755 nan 8.270 nan 0.000 0.447 103 F N 2.126 121.905 119.950 -0.284 0.000 2.495 103 F HA 0.307 4.869 4.527 0.059 0.000 0.327 103 F C 0.157 175.843 175.800 -0.190 0.000 1.103 103 F CA -0.884 56.990 58.000 -0.211 0.000 0.949 103 F CB 1.760 40.654 39.000 -0.177 0.000 1.142 103 F HN 0.330 nan 8.300 nan 0.000 0.457 104 E N 1.966 122.193 120.200 0.045 0.000 2.338 104 E HA 0.506 4.889 4.350 0.055 0.000 0.272 104 E C -0.607 176.026 176.600 0.054 0.000 1.029 104 E CA -0.296 56.117 56.400 0.023 0.000 0.872 104 E CB 1.330 31.035 29.700 0.008 0.000 1.015 104 E HN 0.593 nan 8.360 nan 0.000 0.417 105 A N 3.016 125.853 122.820 0.028 0.000 2.330 105 A HA 0.439 4.792 4.320 0.055 0.000 0.313 105 A C -0.098 177.502 177.584 0.027 0.000 1.124 105 A CA -0.666 51.383 52.037 0.019 0.000 0.774 105 A CB 1.257 20.254 19.000 -0.004 0.000 1.198 105 A HN 0.607 nan 8.150 nan 0.000 0.465 109 S N 0.934 116.642 115.700 0.013 0.000 3.524 109 S HA -0.219 4.284 4.470 0.055 0.000 0.377 109 S C 1.206 175.786 174.600 -0.033 0.000 0.949 109 S CA 1.569 59.764 58.200 -0.008 0.000 1.264 109 S CB -1.007 62.189 63.200 -0.007 0.000 0.918 109 S HN 1.242 nan 8.310 nan 0.000 0.517 110 G N -1.781 106.995 108.800 -0.039 0.000 2.179 110 G HA2 -0.288 3.705 3.960 0.055 0.000 0.260 110 G HA3 -0.288 3.705 3.960 0.055 0.000 0.260 110 G C 0.092 174.932 174.900 -0.101 0.000 0.977 110 G CA 0.035 45.088 45.100 -0.079 0.000 0.641 110 G HN 1.285 nan 8.290 nan 0.000 0.533 111 V N 1.228 121.097 119.914 -0.074 0.000 2.370 111 V HA 0.740 4.893 4.120 0.055 0.000 0.279 111 V C 0.690 176.707 176.094 -0.129 0.000 1.029 111 V CA -0.286 61.932 62.300 -0.138 0.000 0.870 111 V CB 1.450 33.173 31.823 -0.166 0.000 0.984 111 V HN 1.065 nan 8.190 nan 0.000 0.451 112 A N 4.990 127.700 122.820 -0.184 0.000 2.269 112 A HA 0.473 4.825 4.320 0.055 0.000 0.302 112 A C 0.022 177.453 177.584 -0.255 0.000 1.266 112 A CA -0.405 51.548 52.037 -0.141 0.000 0.894 112 A CB -0.183 18.739 19.000 -0.130 0.000 1.147 112 A HN 0.886 nan 8.150 nan 0.000 0.537 113 H N 3.257 122.284 119.070 -0.073 0.000 2.652 113 H HA 0.354 4.944 4.556 0.057 0.000 0.298 113 H C -0.665 174.623 175.328 -0.067 0.000 1.076 113 H CA 0.174 56.181 56.048 -0.068 0.000 1.360 113 H CB 0.883 30.618 29.762 -0.045 0.000 1.421 113 H HN 0.515 nan 8.280 nan 0.000 0.464 114 L N 3.217 124.424 121.223 -0.027 0.000 2.334 114 L HA 0.431 4.804 4.340 0.055 0.000 0.276 114 L C 0.208 177.133 176.870 0.092 0.000 1.014 114 L CA -0.631 54.193 54.840 -0.028 0.000 0.815 114 L CB 1.961 43.827 42.059 -0.322 0.000 1.268 114 L HN 0.353 nan 8.230 nan 0.000 0.428 115 K N 3.218 123.719 120.400 0.168 0.000 2.463 115 K HA 0.371 4.724 4.320 0.055 0.000 0.255 115 K C -1.275 175.379 176.600 0.090 0.000 0.942 115 K CA -0.884 55.475 56.287 0.119 0.000 0.814 115 K CB 1.896 34.422 32.500 0.042 0.000 1.122 115 K HN 0.402 nan 8.250 nan 0.000 0.425 116 L N 4.985 126.190 121.223 -0.030 0.000 2.418 116 L HA 0.146 4.519 4.340 0.055 0.000 0.274 116 L C 0.749 177.433 176.870 -0.310 0.000 1.135 116 L CA 1.099 55.676 54.840 -0.438 0.000 0.870 116 L CB 0.820 42.606 42.059 -0.456 0.000 1.154 116 L HN 0.863 nan 8.230 nan 0.000 0.462 117 T N -0.277 114.063 114.554 -0.357 0.000 2.958 117 T HA 0.348 4.731 4.350 0.055 0.000 0.256 117 T C 0.248 174.822 174.700 -0.210 0.000 0.983 117 T CA -0.050 61.924 62.100 -0.211 0.000 0.924 117 T CB 0.149 68.940 68.868 -0.129 0.000 1.136 117 T HN 0.550 nan 8.240 nan 0.000 0.506 118 D N -0.998 119.200 120.400 -0.337 0.000 2.622 118 D HA 0.657 5.330 4.640 0.055 0.000 0.255 118 D C -0.729 175.129 176.300 -0.737 0.000 1.246 118 D CA 0.476 54.289 54.000 -0.312 0.000 0.795 118 D CB 1.723 42.519 40.800 -0.008 0.000 1.369 118 D HN 0.528 nan 8.370 nan 0.000 0.425 119 G N 0.576 108.803 108.800 -0.956 0.000 2.328 119 G HA2 0.504 4.496 3.960 0.055 0.000 0.299 119 G HA3 0.504 4.496 3.960 0.055 0.000 0.299 119 G C -1.755 172.571 174.900 -0.957 0.000 1.435 119 G CA -0.695 43.415 45.100 -1.651 0.000 0.865 119 G HN 0.395 nan 8.290 nan 0.000 0.601 120 E N -0.329 119.270 120.200 -1.001 0.000 2.343 120 E HA 0.384 4.767 4.350 0.055 0.000 0.278 120 E C -0.694 175.874 176.600 -0.054 0.000 0.910 120 E CA -1.007 55.247 56.400 -0.243 0.000 0.757 120 E CB 2.437 32.100 29.700 -0.061 0.000 1.218 120 E HN 0.341 nan 8.360 nan 0.000 0.435 121 I N 3.550 124.145 120.570 0.042 0.000 2.471 121 I HA 0.030 4.233 4.170 0.055 0.000 0.286 121 I C 0.950 177.108 176.117 0.067 0.000 1.079 121 I CA 0.210 61.533 61.300 0.037 0.000 1.398 121 I CB 0.330 38.311 38.000 -0.031 0.000 1.403 121 I HN 0.668 nan 8.210 nan 0.000 0.530 122 I N 3.939 124.568 120.570 0.098 0.000 2.947 122 I HA 0.148 4.351 4.170 0.055 0.000 0.263 122 I C 0.800 176.962 176.117 0.074 0.000 1.130 122 I CA 0.883 62.254 61.300 0.118 0.000 1.448 122 I CB -0.058 38.042 38.000 0.166 0.000 1.222 122 I HN 0.617 nan 8.210 nan 0.000 0.453 123 E N 1.464 121.698 120.200 0.058 0.000 2.349 123 E HA 0.221 4.604 4.350 0.055 0.000 0.290 123 E C -1.043 175.572 176.600 0.025 0.000 0.901 123 E CA -0.426 55.996 56.400 0.038 0.000 0.800 123 E CB 1.494 31.218 29.700 0.039 0.000 1.303 123 E HN 0.033 nan 8.360 nan 0.000 0.397 124 K N 3.220 123.628 120.400 0.013 0.000 2.185 124 K HA 0.468 4.820 4.320 0.055 0.000 0.271 124 K C 0.071 176.674 176.600 0.005 0.000 1.013 124 K CA -0.344 55.945 56.287 0.003 0.000 0.943 124 K CB 1.255 33.751 32.500 -0.007 0.000 0.998 124 K HN 0.367 nan 8.250 nan 0.000 0.468 125 R N 0.604 121.105 120.500 0.003 0.000 2.869 125 R HA 0.568 4.941 4.340 0.055 0.000 0.263 125 R C -1.312 174.988 176.300 0.000 0.000 1.066 125 R CA -1.029 55.074 56.100 0.005 0.000 0.960 125 R CB 2.022 32.328 30.300 0.010 0.000 1.221 125 R HN 0.251 nan 8.270 nan 0.000 0.474 126 V N 1.376 121.290 119.914 0.001 0.000 2.577 126 V HA 0.545 4.698 4.120 0.055 0.000 0.303 126 V C -0.595 175.500 176.094 0.001 0.000 1.042 126 V CA -0.741 61.559 62.300 -0.001 0.000 0.872 126 V CB 1.860 33.682 31.823 -0.002 0.000 0.998 126 V HN 0.627 nan 8.190 nan 0.000 0.423 127 R N 3.082 123.581 120.500 -0.001 0.000 2.548 127 R HA 0.752 5.124 4.340 0.055 0.000 0.280 127 R C -0.365 175.933 176.300 -0.003 0.000 1.061 127 R CA -0.394 55.706 56.100 -0.001 0.000 0.915 127 R CB 1.984 32.285 30.300 0.001 0.000 1.210 127 R HN 0.880 nan 8.270 nan 0.000 0.442 128 A N 4.625 127.443 122.820 -0.002 0.000 2.483 128 A HA 0.217 4.570 4.320 0.055 0.000 0.238 128 A C 0.454 178.036 177.584 -0.004 0.000 1.070 128 A CA -0.209 51.827 52.037 -0.003 0.000 0.770 128 A CB 0.083 19.082 19.000 -0.002 0.000 1.008 128 A HN 0.752 nan 8.150 nan 0.000 0.497 129 I N 2.228 122.796 120.570 -0.005 0.000 2.845 129 I HA -0.071 4.132 4.170 0.055 0.000 0.296 129 I C 0.695 176.810 176.117 -0.003 0.000 1.216 129 I CA 0.665 61.962 61.300 -0.005 0.000 1.438 129 I CB 0.148 38.146 38.000 -0.004 0.000 1.342 129 I HN 0.683 nan 8.210 nan 0.000 0.577 130 N N 6.364 125.061 118.700 -0.005 0.000 2.480 130 N HA 0.245 5.017 4.740 0.055 0.000 0.289 130 N C 0.399 175.910 175.510 0.002 0.000 1.073 130 N CA -0.614 52.435 53.050 -0.002 0.000 0.885 130 N CB 1.434 39.920 38.487 -0.001 0.000 1.421 130 N HN 0.501 nan 8.380 nan 0.000 0.503 131 R N 1.623 122.128 120.500 0.008 0.000 2.189 131 R HA -0.008 4.365 4.340 0.055 0.000 0.223 131 R C 1.826 178.143 176.300 0.029 0.000 1.092 131 R CA 1.317 57.430 56.100 0.022 0.000 0.989 131 R CB 0.023 30.338 30.300 0.024 0.000 0.876 131 R HN 0.594 nan 8.270 nan 0.000 0.457 132 G N 1.425 110.235 108.800 0.018 0.000 2.418 132 G HA2 -0.253 3.740 3.960 0.055 0.000 0.217 132 G HA3 -0.253 3.740 3.960 0.055 0.000 0.217 132 G C 1.295 176.221 174.900 0.044 0.000 1.158 132 G CA 0.287 45.405 45.100 0.030 0.000 0.771 132 G HN 0.164 nan 8.290 nan 0.000 0.545 133 L N 1.365 122.597 121.223 0.014 0.000 2.017 133 L HA -0.012 4.360 4.340 0.055 0.000 0.208 133 L C 2.944 179.784 176.870 -0.049 0.000 1.073 133 L CA 2.339 57.169 54.840 -0.015 0.000 0.745 133 L CB -0.811 41.229 42.059 -0.032 0.000 0.894 133 L HN 0.188 nan 8.230 nan 0.000 0.432 134 S N -0.033 115.645 115.700 -0.036 0.000 2.365 134 S HA -0.246 4.257 4.470 0.055 0.000 0.225 134 S C 2.060 176.613 174.600 -0.077 0.000 1.039 134 S CA 1.378 59.544 58.200 -0.055 0.000 1.033 134 S CB -0.744 62.455 63.200 -0.002 0.000 0.887 134 S HN 0.683 nan 8.310 nan 0.000 0.447 135 A N 0.806 123.636 122.820 0.017 0.000 1.968 135 A HA 0.044 4.397 4.320 0.055 0.000 0.217 135 A C 2.321 179.964 177.584 0.097 0.000 1.169 135 A CA 1.070 53.151 52.037 0.074 0.000 0.638 135 A CB -0.697 18.461 19.000 0.263 0.000 0.812 135 A HN 0.336 nan 8.150 nan 0.000 0.446 136 V N 0.719 120.705 119.914 0.121 0.000 2.295 136 V HA -0.252 3.901 4.120 0.055 0.000 0.246 136 V C 2.450 178.473 176.094 -0.117 0.000 1.049 136 V CA 1.806 64.150 62.300 0.073 0.000 1.024 136 V CB -0.624 31.238 31.823 0.065 0.000 0.648 136 V HN 0.511 nan 8.190 nan 0.000 0.447 137 I N -0.128 120.328 120.570 -0.190 0.000 2.179 137 I HA -0.155 4.048 4.170 0.055 0.000 0.242 137 I C 2.644 178.579 176.117 -0.303 0.000 1.088 137 I CA 1.503 62.633 61.300 -0.285 0.000 1.357 137 I CB -1.326 36.469 38.000 -0.342 0.000 1.051 137 I HN 0.364 nan 8.210 nan 0.000 0.409 138 E N 1.073 121.050 120.200 -0.372 0.000 2.085 138 E HA -0.165 4.218 4.350 0.055 0.000 0.194 138 E C 2.319 178.650 176.600 -0.449 0.000 0.994 138 E CA 1.513 57.596 56.400 -0.529 0.000 0.801 138 E CB -0.345 28.795 29.700 -0.933 0.000 0.743 138 E HN 0.478 nan 8.360 nan 0.000 0.453 139 A N 0.996 123.653 122.820 -0.271 0.000 1.972 139 A HA -0.115 4.238 4.320 0.055 0.000 0.219 139 A C 2.388 179.901 177.584 -0.117 0.000 1.169 139 A CA 0.954 52.975 52.037 -0.027 0.000 0.635 139 A CB -0.619 18.375 19.000 -0.010 0.000 0.810 139 A HN 0.180 nan 8.150 nan 0.000 0.446 140 L N -0.681 120.430 121.223 -0.187 0.000 2.093 140 L HA -0.148 4.225 4.340 0.055 0.000 0.208 140 L C 2.515 179.274 176.870 -0.185 0.000 1.085 140 L CA 0.887 55.631 54.840 -0.159 0.000 0.755 140 L CB -0.536 41.425 42.059 -0.162 0.000 0.904 140 L HN 0.242 nan 8.230 nan 0.000 0.435 141 V N -0.508 119.236 119.914 -0.282 0.000 2.287 141 V HA -0.333 3.820 4.120 0.055 0.000 0.248 141 V C 2.529 178.462 176.094 -0.268 0.000 1.053 141 V CA 1.847 63.952 62.300 -0.326 0.000 1.027 141 V CB -0.795 30.748 31.823 -0.466 0.000 0.646 141 V HN 0.479 nan 8.190 nan 0.000 0.447 142 H N -0.058 119.012 119.070 -0.001 0.000 2.428 142 H HA 0.091 4.665 4.556 0.031 0.000 0.296 142 H C 2.307 177.683 175.328 0.080 0.000 1.062 142 H CA 1.504 57.582 56.048 0.050 0.000 1.350 142 H CB -0.439 29.373 29.762 0.083 0.000 1.403 142 H HN 0.480 nan 8.280 nan 0.000 0.533 143 A N 0.956 123.861 122.820 0.142 0.000 1.930 143 A HA -0.118 4.235 4.320 0.055 0.000 0.215 143 A C 2.621 180.368 177.584 0.271 0.000 1.176 143 A CA 1.814 53.966 52.037 0.192 0.000 0.632 143 A CB -0.778 18.346 19.000 0.206 0.000 0.819 143 A HN 0.543 nan 8.150 nan 0.000 0.445 144 T N -2.012 112.597 114.554 0.092 0.000 2.867 144 T HA -0.149 4.234 4.350 0.055 0.000 0.268 144 T C 1.970 176.693 174.700 0.038 0.000 1.057 144 T CA 1.312 63.411 62.100 -0.001 0.000 1.136 144 T CB -0.297 68.463 68.868 -0.180 0.000 0.874 144 T HN 0.493 nan 8.240 nan 0.000 0.466 145 R N -0.561 119.969 120.500 0.050 0.000 2.062 145 R HA -0.059 4.314 4.340 0.055 0.000 0.229 145 R C 2.356 178.716 176.300 0.100 0.000 1.128 145 R CA 1.127 57.249 56.100 0.037 0.000 0.960 145 R CB -0.610 29.723 30.300 0.054 0.000 0.855 145 R HN 0.509 nan 8.270 nan 0.000 0.432 146 Y N 1.270 121.595 120.300 0.042 0.000 2.114 146 Y HA -0.281 4.296 4.550 0.046 0.000 0.282 146 Y C 2.073 177.994 175.900 0.035 0.000 1.165 146 Y CA 2.196 60.320 58.100 0.040 0.000 1.148 146 Y CB -0.209 38.283 38.460 0.053 0.000 0.972 146 Y HN 0.052 nan 8.280 nan 0.000 0.504 147 V N -1.640 118.430 119.914 0.260 0.000 2.913 147 V HA -0.032 4.121 4.120 0.055 0.000 0.260 147 V C 1.988 178.104 176.094 0.036 0.000 1.098 147 V CA 1.531 63.925 62.300 0.156 0.000 1.121 147 V CB -1.331 30.641 31.823 0.250 0.000 0.714 147 V HN 0.436 nan 8.190 nan 0.000 0.487 148 A N 0.970 123.796 122.820 0.011 0.000 2.195 148 A HA 0.505 4.858 4.320 0.055 0.000 0.210 148 A C 1.112 178.657 177.584 -0.064 0.000 1.165 148 A CA 0.718 52.735 52.037 -0.032 0.000 0.806 148 A CB -0.336 18.627 19.000 -0.062 0.000 0.847 148 A HN 0.857 nan 8.150 nan 0.000 0.482 149 I N -5.980 114.535 120.570 -0.092 0.000 2.910 149 I HA 0.583 4.785 4.170 0.055 0.000 0.310 149 I C 0.186 176.221 176.117 -0.137 0.000 1.043 149 I CA -0.999 60.238 61.300 -0.103 0.000 1.053 149 I CB 1.753 39.697 38.000 -0.093 0.000 1.242 149 I HN -0.307 nan 8.210 nan 0.000 0.452 150 K N 1.226 121.564 120.400 -0.104 0.000 2.402 150 K HA 0.181 4.534 4.320 0.055 0.000 0.203 150 K C 0.542 177.088 176.600 -0.089 0.000 1.077 150 K CA 0.125 56.352 56.287 -0.101 0.000 1.051 150 K CB 0.648 33.110 32.500 -0.065 0.000 0.907 150 K HN 0.716 nan 8.250 nan 0.000 0.554 151 S N 2.338 117.992 115.700 -0.076 0.000 2.546 151 S HA -0.040 4.462 4.470 0.055 0.000 0.290 151 S C 0.723 175.286 174.600 -0.061 0.000 1.262 151 S CA -0.120 58.048 58.200 -0.054 0.000 1.083 151 S CB 0.380 63.557 63.200 -0.038 0.000 0.859 151 S HN 0.074 nan 8.310 nan 0.000 0.495 152 D N 4.020 124.395 120.400 -0.041 0.000 2.097 152 D HA -0.101 4.572 4.640 0.055 0.000 0.197 152 D C 1.701 177.995 176.300 -0.010 0.000 0.984 152 D CA 1.358 55.341 54.000 -0.029 0.000 0.826 152 D CB -0.247 40.544 40.800 -0.014 0.000 0.973 152 D HN 0.877 nan 8.370 nan 0.000 0.460 153 E N 0.212 120.409 120.200 -0.005 0.000 2.077 153 E HA -0.209 4.174 4.350 0.055 0.000 0.193 153 E C 2.096 178.701 176.600 0.009 0.000 0.989 153 E CA 0.874 57.277 56.400 0.004 0.000 0.800 153 E CB 0.204 29.905 29.700 0.002 0.000 0.746 153 E HN -0.099 nan 8.360 nan 0.000 0.452 154 R N 0.668 121.169 120.500 0.001 0.000 2.073 154 R HA -0.005 4.368 4.340 0.055 0.000 0.229 154 R C 2.158 178.480 176.300 0.037 0.000 1.120 154 R CA 1.486 57.593 56.100 0.012 0.000 0.967 154 R CB -0.152 30.149 30.300 0.002 0.000 0.862 154 R HN 0.060 nan 8.270 nan 0.000 0.436 155 R N 0.155 120.656 120.500 0.002 0.000 2.091 155 R HA -0.143 4.229 4.340 0.055 0.000 0.238 155 R C 2.235 178.654 176.300 0.199 0.000 1.136 155 R CA 1.886 58.011 56.100 0.042 0.000 0.959 155 R CB -0.318 29.848 30.300 -0.224 0.000 0.856 155 R HN 0.195 nan 8.270 nan 0.000 0.437 156 K N 1.124 121.585 120.400 0.102 0.000 2.032 156 K HA -0.247 4.106 4.320 0.055 0.000 0.209 156 K C 2.060 178.699 176.600 0.064 0.000 1.048 156 K CA 1.853 58.194 56.287 0.089 0.000 0.927 156 K CB -0.054 32.478 32.500 0.052 0.000 0.712 156 K HN 0.180 nan 8.250 nan 0.000 0.441 157 E N 0.631 120.857 120.200 0.043 0.000 2.058 157 E HA -0.214 4.169 4.350 0.055 0.000 0.194 157 E C 2.142 178.737 176.600 -0.008 0.000 0.997 157 E CA 1.347 57.751 56.400 0.007 0.000 0.801 157 E CB -0.099 29.599 29.700 -0.003 0.000 0.746 157 E HN 0.362 nan 8.360 nan 0.000 0.450 158 L N 0.474 121.728 121.223 0.051 0.000 2.083 158 L HA -0.181 4.192 4.340 0.055 0.000 0.209 158 L C 2.713 179.577 176.870 -0.010 0.000 1.083 158 L CA 0.420 55.293 54.840 0.054 0.000 0.752 158 L CB -0.398 41.797 42.059 0.226 0.000 0.899 158 L HN 0.260 nan 8.230 nan 0.000 0.433 159 L N 0.078 121.290 121.223 -0.019 0.000 2.083 159 L HA -0.192 4.181 4.340 0.055 0.000 0.209 159 L C 2.383 179.091 176.870 -0.270 0.000 1.083 159 L CA 1.735 56.422 54.840 -0.255 0.000 0.752 159 L CB -0.488 41.461 42.059 -0.183 0.000 0.899 159 L HN 0.210 nan 8.230 nan 0.000 0.433 160 E N -0.844 119.305 120.200 -0.084 0.000 2.085 160 E HA -0.238 4.145 4.350 0.055 0.000 0.194 160 E C 2.272 178.877 176.600 0.007 0.000 0.994 160 E CA 1.343 57.744 56.400 0.003 0.000 0.801 160 E CB -0.121 29.583 29.700 0.007 0.000 0.743 160 E HN 0.477 nan 8.360 nan 0.000 0.453 161 R N 0.322 120.791 120.500 -0.050 0.000 2.081 161 R HA -0.117 4.256 4.340 0.055 0.000 0.235 161 R C 2.438 178.865 176.300 0.212 0.000 1.131 161 R CA 1.168 57.252 56.100 -0.028 0.000 0.960 161 R CB -0.388 29.779 30.300 -0.222 0.000 0.856 161 R HN 0.219 nan 8.270 nan 0.000 0.436 162 I N -0.332 120.340 120.570 0.169 0.000 2.226 162 I HA -0.282 3.920 4.170 0.055 0.000 0.245 162 I C 2.040 178.372 176.117 0.360 0.000 1.100 162 I CA 1.534 63.014 61.300 0.300 0.000 1.374 162 I CB -0.377 37.656 38.000 0.054 0.000 1.057 162 I HN 0.280 nan 8.210 nan 0.000 0.413 163 H N -1.220 117.957 119.070 0.178 0.000 2.387 163 H HA -0.248 4.344 4.556 0.059 0.000 0.299 163 H C 2.118 177.475 175.328 0.049 0.000 1.090 163 H CA 1.675 57.782 56.048 0.098 0.000 1.332 163 H CB -0.078 29.715 29.762 0.052 0.000 1.386 163 H HN 0.350 nan 8.280 nan 0.000 0.516 164 Y N 0.569 120.892 120.300 0.038 0.000 2.145 164 Y HA -0.336 4.250 4.550 0.059 0.000 0.286 164 Y C 1.715 177.506 175.900 -0.182 0.000 1.145 164 Y CA 1.444 59.457 58.100 -0.146 0.000 1.148 164 Y CB -0.488 37.787 38.460 -0.308 0.000 0.981 164 Y HN 0.125 nan 8.280 nan 0.000 0.507 165 Y N 0.240 120.650 120.300 0.183 0.000 2.293 165 Y HA -0.154 4.424 4.550 0.047 0.000 0.291 165 Y C 2.760 178.533 175.900 -0.213 0.000 1.137 165 Y CA 1.594 59.741 58.100 0.079 0.000 1.202 165 Y CB -0.662 38.012 38.460 0.356 0.000 0.990 165 Y HN 0.093 nan 8.280 nan 0.000 0.537 166 R N 0.758 121.115 120.500 -0.238 0.000 2.091 166 R HA -0.202 4.171 4.340 0.055 0.000 0.238 166 R C 1.848 177.859 176.300 -0.482 0.000 1.136 166 R CA 1.910 57.496 56.100 -0.857 0.000 0.959 166 R CB -0.121 29.881 30.300 -0.496 0.000 0.856 166 R HN 0.436 nan 8.270 nan 0.000 0.437 167 E N 0.123 120.137 120.200 -0.310 0.000 2.077 167 E HA -0.200 4.183 4.350 0.055 0.000 0.193 167 E C 2.035 178.481 176.600 -0.257 0.000 0.989 167 E CA 1.507 57.748 56.400 -0.266 0.000 0.800 167 E CB -0.119 29.423 29.700 -0.263 0.000 0.746 167 E HN 0.415 nan 8.360 nan 0.000 0.452 168 I N 0.483 120.883 120.570 -0.283 0.000 2.226 168 I HA -0.233 3.970 4.170 0.055 0.000 0.245 168 I C 2.512 178.551 176.117 -0.130 0.000 1.100 168 I CA 0.634 61.824 61.300 -0.185 0.000 1.374 168 I CB -0.196 37.729 38.000 -0.125 0.000 1.057 168 I HN 0.025 nan 8.210 nan 0.000 0.413 169 V N 0.565 120.376 119.914 -0.172 0.000 2.427 169 V HA -0.251 3.901 4.120 0.055 0.000 0.248 169 V C 2.506 178.521 176.094 -0.132 0.000 1.051 169 V CA 1.748 63.967 62.300 -0.136 0.000 1.048 169 V CB -0.336 31.376 31.823 -0.184 0.000 0.666 169 V HN 0.434 nan 8.190 nan 0.000 0.456 170 Q N -0.068 119.623 119.800 -0.181 0.000 2.119 170 Q HA -0.213 4.160 4.340 0.055 0.000 0.201 170 Q C 2.187 178.134 176.000 -0.088 0.000 0.972 170 Q CA 1.953 57.680 55.803 -0.126 0.000 0.847 170 Q CB -0.380 28.274 28.738 -0.140 0.000 0.903 170 Q HN 0.668 nan 8.270 nan 0.000 0.433 171 K N -0.424 119.918 120.400 -0.095 0.000 2.076 171 K HA -0.041 4.312 4.320 0.055 0.000 0.204 171 K C 1.691 178.260 176.600 -0.051 0.000 1.051 171 K CA 1.326 57.570 56.287 -0.072 0.000 0.949 171 K CB 0.193 32.644 32.500 -0.082 0.000 0.726 171 K HN 0.188 nan 8.250 nan 0.000 0.443 172 C N 0.114 119.385 119.300 -0.049 0.000 2.820 172 C HA 0.329 4.822 4.460 0.055 0.000 0.323 172 C C 1.307 176.286 174.990 -0.017 0.000 1.279 172 C CA -0.475 58.526 59.018 -0.029 0.000 1.790 172 C CB -0.028 27.698 27.740 -0.023 0.000 2.328 172 C HN 0.536 nan 8.230 nan 0.000 0.579 173 G N 1.588 110.377 108.800 -0.018 0.000 2.569 173 G HA2 0.405 4.398 3.960 0.055 0.000 0.249 173 G HA3 0.405 4.398 3.960 0.055 0.000 0.249 173 G C 0.297 175.198 174.900 0.002 0.000 1.216 173 G CA 0.366 45.467 45.100 0.001 0.000 0.845 173 G HN 0.549 nan 8.290 nan 0.000 0.568 174 S N -0.206 115.500 115.700 0.010 0.000 2.634 174 S HA 0.121 4.624 4.470 0.055 0.000 0.261 174 S C 1.322 175.930 174.600 0.013 0.000 1.271 174 S CA 0.391 58.596 58.200 0.009 0.000 0.985 174 S CB 1.401 64.607 63.200 0.010 0.000 0.968 174 S HN 0.690 nan 8.310 nan 0.000 0.568 175 E N 0.803 121.008 120.200 0.009 0.000 2.160 175 E HA -0.211 4.172 4.350 0.055 0.000 0.195 175 E C 2.124 178.728 176.600 0.008 0.000 0.991 175 E CA 1.685 58.090 56.400 0.008 0.000 0.810 175 E CB -0.254 29.446 29.700 0.001 0.000 0.742 175 E HN 0.740 nan 8.360 nan 0.000 0.466 176 R N -0.077 120.429 120.500 0.012 0.000 2.081 176 R HA -0.156 4.216 4.340 0.055 0.000 0.235 176 R C 1.937 178.265 176.300 0.046 0.000 1.131 176 R CA 1.813 57.925 56.100 0.021 0.000 0.960 176 R CB -0.069 30.248 30.300 0.028 0.000 0.856 176 R HN 0.120 nan 8.270 nan 0.000 0.436 177 E N 0.111 120.345 120.200 0.055 0.000 2.106 177 E HA -0.128 4.255 4.350 0.055 0.000 0.192 177 E C 1.778 178.454 176.600 0.127 0.000 0.984 177 E CA 1.335 57.789 56.400 0.090 0.000 0.806 177 E CB 0.122 29.868 29.700 0.076 0.000 0.750 177 E HN 0.290 nan 8.360 nan 0.000 0.458 178 K N 0.127 120.578 120.400 0.085 0.000 2.097 178 K HA -0.022 4.331 4.320 0.055 0.000 0.205 178 K C 2.082 178.752 176.600 0.117 0.000 1.050 178 K CA 0.727 57.071 56.287 0.096 0.000 0.938 178 K CB 0.032 32.560 32.500 0.046 0.000 0.718 178 K HN -0.040 nan 8.250 nan 0.000 0.442 179 R N 0.606 121.138 120.500 0.052 0.000 2.081 179 R HA -0.058 4.315 4.340 0.055 0.000 0.235 179 R C 2.306 178.628 176.300 0.036 0.000 1.131 179 R CA 1.397 57.490 56.100 -0.012 0.000 0.960 179 R CB -0.738 29.487 30.300 -0.125 0.000 0.856 179 R HN 0.219 nan 8.270 nan 0.000 0.436 180 A N 0.270 123.139 122.820 0.080 0.000 1.933 180 A HA -0.158 4.195 4.320 0.055 0.000 0.218 180 A C 2.085 179.732 177.584 0.106 0.000 1.175 180 A CA 1.089 53.183 52.037 0.096 0.000 0.628 180 A CB -0.679 18.383 19.000 0.104 0.000 0.814 180 A HN 0.274 nan 8.150 nan 0.000 0.444 181 F N 0.573 120.554 119.950 0.052 0.000 2.234 181 F HA -0.102 4.457 4.527 0.054 0.000 0.299 181 F C 2.319 178.153 175.800 0.056 0.000 1.087 181 F CA 1.722 59.758 58.000 0.059 0.000 1.340 181 F CB -0.017 39.015 39.000 0.053 0.000 1.031 181 F HN 0.344 nan 8.300 nan 0.000 0.500 182 E N 0.282 120.632 120.200 0.250 0.000 2.118 182 E HA -0.243 4.140 4.350 0.055 0.000 0.195 182 E C 2.251 178.929 176.600 0.130 0.000 0.992 182 E CA 1.618 58.136 56.400 0.197 0.000 0.804 182 E CB -0.255 29.567 29.700 0.203 0.000 0.741 182 E HN 0.489 nan 8.360 nan 0.000 0.458 183 I N 1.326 121.944 120.570 0.081 0.000 2.226 183 I HA -0.201 4.002 4.170 0.055 0.000 0.245 183 I C 1.661 177.699 176.117 -0.131 0.000 1.100 183 I CA 0.574 61.896 61.300 0.038 0.000 1.374 183 I CB -0.264 37.785 38.000 0.083 0.000 1.057 183 I HN 0.019 nan 8.210 nan 0.000 0.413 187 K N 1.351 121.485 120.400 -0.443 0.000 2.283 187 K HA 0.039 4.392 4.320 0.055 0.000 0.202 187 K C 2.043 178.420 176.600 -0.373 0.000 1.048 187 K CA 1.324 57.271 56.287 -0.567 0.000 0.948 187 K CB -0.089 31.627 32.500 -1.308 0.000 0.742 187 K HN 0.586 nan 8.250 nan 0.000 0.458 188 I N -3.193 117.202 120.570 -0.291 0.000 3.684 188 I HA 0.232 4.435 4.170 0.055 0.000 0.304 188 I C 0.754 176.879 176.117 0.013 0.000 1.278 188 I CA 0.495 61.742 61.300 -0.089 0.000 1.272 188 I CB -0.179 37.650 38.000 -0.286 0.000 1.029 188 I HN 0.106 nan 8.210 nan 0.000 0.458 189 G N 1.865 110.628 108.800 -0.062 0.000 2.137 189 G HA2 -0.210 3.783 3.960 0.055 0.000 0.237 189 G HA3 -0.210 3.783 3.960 0.055 0.000 0.237 189 G C 0.301 175.210 174.900 0.015 0.000 1.002 189 G CA 0.214 45.309 45.100 -0.008 0.000 0.702 189 G HN 0.504 nan 8.290 nan 0.000 0.515 190 E N 0.210 120.401 120.200 -0.015 0.000 2.451 190 E HA 0.443 4.826 4.350 0.055 0.000 0.194 190 E C 1.069 177.697 176.600 0.046 0.000 1.027 190 E CA 0.731 57.152 56.400 0.036 0.000 0.914 190 E CB 0.530 30.261 29.700 0.052 0.000 1.054 190 E HN 1.732 nan 8.360 nan 0.000 0.461 191 G N 1.031 109.845 108.800 0.023 0.000 2.801 191 G HA2 -0.089 3.904 3.960 0.055 0.000 0.648 191 G HA3 -0.089 3.904 3.960 0.055 0.000 0.648 191 G C -1.199 173.727 174.900 0.043 0.000 1.415 191 G CA -1.078 44.071 45.100 0.081 0.000 0.887 191 G HN 0.145 nan 8.290 nan 0.000 0.627 192 H N 0.804 119.912 119.070 0.063 0.000 2.707 192 H HA 0.468 5.058 4.556 0.056 0.000 0.359 192 H C 1.261 176.676 175.328 0.145 0.000 1.113 192 H CA 0.945 57.015 56.048 0.038 0.000 1.422 192 H CB 0.585 30.331 29.762 -0.027 0.000 1.443 192 H HN 0.876 nan 8.280 nan 0.000 0.591 193 H N -0.229 118.991 119.070 0.250 0.000 2.679 193 H HA 0.124 4.712 4.556 0.054 0.000 0.369 193 H C -0.215 175.326 175.328 0.355 0.000 1.178 193 H CA -0.145 56.053 56.048 0.250 0.000 1.419 193 H CB 0.445 30.364 29.762 0.263 0.000 1.458 193 H HN 0.790 nan 8.280 nan 0.000 0.605 194 H N 1.057 120.199 119.070 0.121 0.000 2.469 194 H HA 0.126 4.714 4.556 0.055 0.000 0.286 194 H C -0.064 175.227 175.328 -0.062 0.000 1.106 194 H CA -0.535 55.502 56.048 -0.019 0.000 1.055 194 H CB 0.087 29.802 29.762 -0.079 0.000 1.618 194 H HN 0.583 nan 8.280 nan 0.000 0.559 195 H N -0.256 119.117 119.070 0.506 0.000 2.509 195 H HA -0.011 4.577 4.556 0.054 0.000 0.359 195 H C 1.284 176.772 175.328 0.267 0.000 1.253 195 H CA -0.149 56.069 56.048 0.284 0.000 1.373 195 H CB 1.432 31.236 29.762 0.070 0.000 1.555 195 H HN 0.416 nan 8.280 nan 0.000 0.586 196 H N 1.216 120.435 119.070 0.247 0.000 2.387 196 H HA -0.117 4.472 4.556 0.055 0.000 0.299 196 H C -0.142 175.374 175.328 0.314 0.000 1.090 196 H CA 1.867 58.050 56.048 0.224 0.000 1.332 196 H CB 0.504 30.403 29.762 0.228 0.000 1.386 196 H HN 0.807 nan 8.280 nan 0.000 0.516 197 H N 0.000 119.194 119.070 0.207 0.000 2.539 197 H HA 0.000 4.589 4.556 0.055 0.000 0.296 197 H CA 0.000 56.152 56.048 0.173 0.000 1.023 197 H CB 0.000 29.808 29.762 0.077 0.000 1.292 197 H HN 0.000 nan 8.280 nan 0.000 0.496