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_A 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 G 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 0.000 176.912 176.870 0.070 0.000 1.165 1 L CA 0.000 54.881 54.840 0.069 0.000 0.813 1 L CB 0.000 42.108 42.059 0.081 0.000 0.961 2 R N 0.904 121.475 120.500 0.118 0.000 2.494 2 R HA 0.509 4.851 4.340 0.004 0.000 0.305 2 R C 0.497 176.905 176.300 0.179 0.000 0.959 2 R CA -0.750 55.404 56.100 0.091 0.000 0.864 2 R CB 2.129 32.452 30.300 0.039 0.000 1.159 2 R HN 0.522 nan 8.270 nan 0.000 0.446 3 L N 1.907 123.215 121.223 0.142 0.000 2.079 3 L HA -0.237 4.106 4.340 0.004 0.000 0.210 3 L C 2.429 179.496 176.870 0.329 0.000 1.081 3 L CA 1.894 56.852 54.840 0.197 0.000 0.752 3 L CB -0.355 41.742 42.059 0.063 0.000 0.896 3 L HN 0.848 nan 8.230 nan 0.000 0.433 4 A N -0.496 122.438 122.820 0.191 0.000 2.032 4 A HA -0.241 4.081 4.320 0.004 0.000 0.221 4 A C 1.772 179.389 177.584 0.055 0.000 1.165 4 A CA 1.989 54.106 52.037 0.133 0.000 0.645 4 A CB -0.476 18.563 19.000 0.066 0.000 0.807 4 A HN 0.393 nan 8.150 nan 0.000 0.453 5 D N -1.688 118.689 120.400 -0.038 0.000 2.363 5 D HA 0.059 4.701 4.640 0.004 0.000 0.220 5 D C 0.156 176.103 176.300 -0.588 0.000 0.994 5 D CA 0.651 54.451 54.000 -0.333 0.000 0.890 5 D CB -0.084 40.416 40.800 -0.501 0.000 0.906 5 D HN 0.558 nan 8.370 nan 0.000 0.530 6 F N -0.906 119.102 119.950 0.096 0.000 2.724 6 F HA 0.337 4.865 4.527 0.003 0.000 0.310 6 F C 1.608 177.467 175.800 0.099 0.000 1.107 6 F CA -0.267 57.798 58.000 0.109 0.000 1.218 6 F CB 1.028 40.122 39.000 0.156 0.000 1.042 6 F HN -0.052 nan 8.300 nan 0.000 0.540 7 G N -0.052 108.845 108.800 0.161 0.000 2.159 7 G HA2 -0.264 3.699 3.960 0.004 0.000 0.227 7 G HA3 -0.264 3.699 3.960 0.004 0.000 0.227 7 G C -0.010 174.824 174.900 -0.111 0.000 0.986 7 G CA -0.659 44.430 45.100 -0.018 0.000 0.651 7 G HN 0.174 nan 8.290 nan 0.000 0.523 8 F N 1.908 121.923 119.950 0.107 0.000 2.385 8 F HA 0.627 5.156 4.527 0.004 0.000 0.336 8 F C 1.196 177.033 175.800 0.063 0.000 1.100 8 F CA 0.405 58.463 58.000 0.096 0.000 1.116 8 F CB 1.664 40.745 39.000 0.134 0.000 1.166 8 F HN 0.190 nan 8.300 nan 0.000 0.511 9 T N -1.525 113.149 114.554 0.201 0.000 2.940 9 T HA 0.352 4.705 4.350 0.004 0.000 0.288 9 T C -0.677 174.099 174.700 0.127 0.000 1.045 9 T CA -1.214 60.962 62.100 0.128 0.000 1.018 9 T CB 1.398 70.306 68.868 0.066 0.000 1.151 9 T HN 0.563 nan 8.240 nan 0.000 0.529 10 D N -0.196 120.254 120.400 0.083 0.000 2.419 10 D HA 0.430 5.072 4.640 0.004 0.000 0.236 10 D C 0.916 177.249 176.300 0.054 0.000 1.165 10 D CA 0.579 54.617 54.000 0.063 0.000 0.882 10 D CB 0.086 40.911 40.800 0.042 0.000 1.201 10 D HN 1.287 nan 8.370 nan 0.000 0.443 11 G N 0.418 109.244 108.800 0.043 0.000 2.418 11 G HA2 -0.084 3.878 3.960 0.004 0.000 0.206 11 G HA3 -0.084 3.878 3.960 0.004 0.000 0.206 11 G C -0.857 174.067 174.900 0.040 0.000 1.202 11 G CA -0.312 44.808 45.100 0.033 0.000 1.061 11 G HN 0.658 nan 8.290 nan 0.000 0.563 12 I N 1.868 122.458 120.570 0.033 0.000 2.406 12 I HA 0.364 4.536 4.170 0.004 0.000 0.290 12 I C -0.625 175.520 176.117 0.047 0.000 0.999 12 I CA -0.804 60.518 61.300 0.036 0.000 1.124 12 I CB 1.915 39.923 38.000 0.012 0.000 1.289 12 I HN 0.357 nan 8.210 nan 0.000 0.441 13 N N 6.343 125.096 118.700 0.090 0.000 2.446 13 N HA 0.217 4.959 4.740 0.004 0.000 0.265 13 N C -0.935 174.621 175.510 0.076 0.000 0.975 13 N CA -0.636 52.460 53.050 0.077 0.000 0.928 13 N CB 1.877 40.465 38.487 0.170 0.000 1.160 13 N HN 0.484 nan 8.380 nan 0.000 0.495 14 E N 2.726 122.952 120.200 0.044 0.000 2.152 14 E HA 0.268 4.621 4.350 0.004 0.000 0.285 14 E C 0.302 177.046 176.600 0.239 0.000 1.043 14 E CA -0.371 56.099 56.400 0.116 0.000 0.839 14 E CB 0.892 30.610 29.700 0.032 0.000 1.069 14 E HN 0.524 nan 8.360 nan 0.000 0.399 15 I N -1.123 119.576 120.570 0.215 0.000 3.239 15 I HA 0.473 4.646 4.170 0.004 0.000 0.314 15 I C -0.509 175.589 176.117 -0.031 0.000 1.126 15 I CA -1.224 60.158 61.300 0.136 0.000 0.973 15 I CB 0.967 39.048 38.000 0.134 0.000 1.252 15 I HN 0.084 nan 8.210 nan 0.000 0.463 16 I N 2.686 123.162 120.570 -0.158 0.000 2.304 16 I HA 0.542 4.715 4.170 0.004 0.000 0.291 16 I C 0.319 176.405 176.117 -0.052 0.000 1.018 16 I CA -0.561 60.605 61.300 -0.223 0.000 1.260 16 I CB 0.539 38.325 38.000 -0.356 0.000 1.390 16 I HN 0.826 nan 8.210 nan 0.000 0.475 17 A N 8.429 131.234 122.820 -0.024 0.000 2.276 17 A HA 0.699 5.021 4.320 0.004 0.000 0.300 17 A C -0.131 177.490 177.584 0.062 0.000 1.235 17 A CA -0.344 51.721 52.037 0.046 0.000 0.867 17 A CB 0.118 19.137 19.000 0.032 0.000 1.137 17 A HN 0.660 nan 8.150 nan 0.000 0.527 18 I N 3.080 123.720 120.570 0.115 0.000 2.362 18 I HA 0.475 4.648 4.170 0.004 0.000 0.289 18 I C 0.297 176.577 176.117 0.271 0.000 0.994 18 I CA -0.185 61.187 61.300 0.120 0.000 1.158 18 I CB 2.197 40.154 38.000 -0.072 0.000 1.315 18 I HN 0.745 nan 8.210 nan 0.000 0.451 19 T N 0.875 115.649 114.554 0.367 0.000 2.896 19 T HA 0.430 4.782 4.350 0.004 0.000 0.297 19 T C -0.784 174.228 174.700 0.519 0.000 1.108 19 T CA -0.932 61.429 62.100 0.436 0.000 1.004 19 T CB 2.144 71.154 68.868 0.237 0.000 1.159 19 T HN 0.571 nan 8.240 nan 0.000 0.499 20 E N 1.575 122.009 120.200 0.389 0.000 2.229 20 E HA 0.228 4.581 4.350 0.004 0.000 0.283 20 E C -0.207 176.409 176.600 0.026 0.000 1.030 20 E CA -0.715 55.736 56.400 0.085 0.000 0.836 20 E CB 0.482 30.155 29.700 -0.045 0.000 1.068 20 E HN 0.479 nan 8.360 nan 0.000 0.401 21 N N 2.827 121.507 118.700 -0.034 0.000 2.354 21 N HA -0.032 4.711 4.740 0.004 0.000 0.246 21 N C 0.728 176.204 175.510 -0.056 0.000 1.285 21 N CA 0.058 53.092 53.050 -0.026 0.000 0.925 21 N CB 0.571 39.040 38.487 -0.030 0.000 1.174 21 N HN 0.584 nan 8.380 nan 0.000 0.478 22 E N 0.039 120.218 120.200 -0.034 0.000 2.130 22 E HA -0.228 4.124 4.350 0.004 0.000 0.196 22 E C 0.258 176.822 176.600 -0.059 0.000 0.998 22 E CA 1.365 57.742 56.400 -0.037 0.000 0.806 22 E CB -0.074 29.613 29.700 -0.022 0.000 0.738 22 E HN 0.591 nan 8.360 nan 0.000 0.459 23 D N -0.984 119.374 120.400 -0.071 0.000 2.328 23 D HA 0.050 4.692 4.640 0.004 0.000 0.221 23 D C 1.255 177.474 176.300 -0.135 0.000 1.072 23 D CA 0.652 54.601 54.000 -0.085 0.000 0.850 23 D CB 0.380 41.140 40.800 -0.067 0.000 0.922 23 D HN 0.227 nan 8.370 nan 0.000 0.516 24 G N 0.194 108.885 108.800 -0.182 0.000 2.225 24 G HA2 -0.307 3.655 3.960 0.004 0.000 0.254 24 G HA3 -0.307 3.655 3.960 0.004 0.000 0.254 24 G C 0.504 175.129 174.900 -0.459 0.000 0.988 24 G CA 0.447 45.369 45.100 -0.296 0.000 0.625 24 G HN 0.842 nan 8.290 nan 0.000 0.527 25 S N -0.653 114.848 115.700 -0.331 0.000 2.600 25 S HA 0.532 5.005 4.470 0.004 0.000 0.265 25 S C 0.122 174.505 174.600 -0.361 0.000 1.325 25 S CA -0.197 57.794 58.200 -0.348 0.000 1.002 25 S CB 0.839 63.951 63.200 -0.147 0.000 0.921 25 S HN 0.472 nan 8.310 nan 0.000 0.554 26 W N 1.172 122.403 121.300 -0.115 0.000 2.376 26 W HA 0.450 5.112 4.660 0.003 0.000 0.322 26 W C 0.856 177.374 176.519 -0.003 0.000 1.160 26 W CA -0.700 56.596 57.345 -0.082 0.000 1.218 26 W CB 0.759 30.100 29.460 -0.198 0.000 1.205 26 W HN 0.665 nan 8.180 nan 0.000 0.559 27 N N 1.483 120.381 118.700 0.331 0.000 2.372 27 N HA 0.659 5.401 4.740 0.004 0.000 0.291 27 N C -1.526 174.098 175.510 0.190 0.000 1.024 27 N CA -0.302 52.870 53.050 0.204 0.000 0.873 27 N CB 1.421 39.992 38.487 0.141 0.000 1.206 27 N HN 0.517 nan 8.380 nan 0.000 0.486 28 A N 2.122 125.009 122.820 0.112 0.000 2.356 28 A HA 0.834 5.156 4.320 0.004 0.000 0.310 28 A C -1.215 176.339 177.584 -0.051 0.000 1.075 28 A CA -0.563 51.491 52.037 0.027 0.000 0.746 28 A CB 1.345 20.334 19.000 -0.019 0.000 1.221 28 A HN 0.746 nan 8.150 nan 0.000 0.443 29 A N 3.163 125.939 122.820 -0.072 0.000 2.547 29 A HA 0.853 5.176 4.320 0.004 0.000 0.297 29 A C -3.302 174.212 177.584 -0.117 0.000 1.056 29 A CA -1.507 50.470 52.037 -0.100 0.000 0.688 29 A CB 1.338 20.308 19.000 -0.052 0.000 1.282 29 A HN 0.489 nan 8.150 nan 0.000 0.400 30 P HA 0.504 nan 4.420 nan 0.000 0.271 30 P C -0.734 176.562 177.300 -0.006 0.000 1.216 30 P CA 0.169 63.227 63.100 -0.070 0.000 0.771 30 P CB 0.476 32.206 31.700 0.050 0.000 0.864 31 I N 1.465 122.051 120.570 0.026 0.000 2.827 31 I HA 0.372 4.544 4.170 0.004 0.000 0.298 31 I C 0.454 176.597 176.117 0.044 0.000 1.235 31 I CA -0.692 60.621 61.300 0.022 0.000 1.021 31 I CB 2.046 40.046 38.000 -0.001 0.000 1.259 31 I HN 0.354 nan 8.210 nan 0.000 0.427 32 G N 5.441 114.256 108.800 0.024 0.000 2.320 32 G HA2 0.615 4.578 3.960 0.004 0.000 0.300 32 G HA3 0.615 4.578 3.960 0.004 0.000 0.300 32 G C -0.436 174.466 174.900 0.003 0.000 1.126 32 G CA -0.325 44.791 45.100 0.028 0.000 0.896 32 G HN 0.438 nan 8.290 nan 0.000 0.436 33 I N 3.085 123.681 120.570 0.045 0.000 2.304 33 I HA 0.229 4.402 4.170 0.004 0.000 0.291 33 I C -0.047 176.079 176.117 0.014 0.000 1.018 33 I CA -0.400 60.892 61.300 -0.014 0.000 1.260 33 I CB 1.375 39.374 38.000 -0.003 0.000 1.390 33 I HN 0.236 nan 8.210 nan 0.000 0.475 34 I N 7.352 127.888 120.570 -0.055 0.000 2.325 34 I HA 0.270 4.442 4.170 0.004 0.000 0.291 34 I C -0.361 175.736 176.117 -0.034 0.000 1.019 34 I CA -0.445 60.835 61.300 -0.034 0.000 1.302 34 I CB 1.225 39.189 38.000 -0.061 0.000 1.401 34 I HN 0.199 nan 8.210 nan 0.000 0.485 35 V N 6.536 126.457 119.914 0.011 0.000 2.531 35 V HA 0.226 4.349 4.120 0.004 0.000 0.301 35 V C 0.526 176.633 176.094 0.021 0.000 1.034 35 V CA -0.433 61.878 62.300 0.018 0.000 0.865 35 V CB 1.671 33.537 31.823 0.072 0.000 0.995 35 V HN 0.774 nan 8.190 nan 0.000 0.424 36 E N 1.816 122.023 120.200 0.011 0.000 2.216 36 E HA 0.037 4.389 4.350 0.004 0.000 0.192 36 E C -0.068 176.545 176.600 0.021 0.000 0.973 36 E CA 0.538 56.946 56.400 0.013 0.000 0.851 36 E CB 0.487 30.192 29.700 0.007 0.000 0.804 36 E HN 0.698 nan 8.360 nan 0.000 0.477 37 D N -0.561 119.854 120.400 0.024 0.000 2.479 37 D HA 0.035 4.677 4.640 0.004 0.000 0.246 37 D C 0.315 176.639 176.300 0.038 0.000 1.336 37 D CA -0.188 53.829 54.000 0.028 0.000 0.967 37 D CB 1.220 42.032 40.800 0.020 0.000 1.275 37 D HN -0.073 nan 8.370 nan 0.000 0.577 38 S N 1.395 117.127 115.700 0.053 0.000 2.515 38 S HA -0.133 4.339 4.470 0.004 0.000 0.231 38 S C 1.686 176.324 174.600 0.063 0.000 0.987 38 S CA 0.963 59.209 58.200 0.077 0.000 0.936 38 S CB -0.230 63.031 63.200 0.100 0.000 0.766 38 S HN 0.353 nan 8.310 nan 0.000 0.528 39 S N 1.520 117.245 115.700 0.042 0.000 2.522 39 S HA 0.080 4.553 4.470 0.004 0.000 0.227 39 S C 1.047 175.664 174.600 0.029 0.000 0.986 39 S CA 0.170 58.389 58.200 0.031 0.000 0.929 39 S CB -0.607 62.605 63.200 0.020 0.000 0.769 39 S HN 0.739 nan 8.310 nan 0.000 0.529 40 S N 1.728 117.446 115.700 0.029 0.000 2.713 40 S HA 0.407 4.879 4.470 0.004 0.000 0.277 40 S C 0.172 174.785 174.600 0.022 0.000 1.168 40 S CA -0.075 58.138 58.200 0.022 0.000 0.994 40 S CB 0.979 64.190 63.200 0.018 0.000 1.054 40 S HN 0.410 nan 8.310 nan 0.000 0.555 41 D N -0.721 119.686 120.400 0.012 0.000 2.440 41 D HA 0.151 4.793 4.640 0.004 0.000 0.216 41 D C 0.378 176.692 176.300 0.023 0.000 1.150 41 D CA -0.144 53.857 54.000 0.001 0.000 0.832 41 D CB -0.467 40.322 40.800 -0.017 0.000 0.992 41 D HN 0.614 nan 8.370 nan 0.000 0.502 42 T N -2.554 112.014 114.554 0.024 0.000 2.885 42 T HA 0.837 5.190 4.350 0.004 0.000 0.285 42 T C -0.259 174.439 174.700 -0.003 0.000 1.019 42 T CA -0.590 61.526 62.100 0.027 0.000 1.010 42 T CB 2.356 71.239 68.868 0.025 0.000 1.022 42 T HN 0.261 nan 8.240 nan 0.000 0.466 43 A N 1.947 124.741 122.820 -0.043 0.000 2.557 43 A HA 0.888 5.211 4.320 0.004 0.000 0.292 43 A C -1.441 176.038 177.584 -0.176 0.000 1.139 43 A CA -1.153 50.809 52.037 -0.125 0.000 0.665 43 A CB 1.400 20.265 19.000 -0.226 0.000 1.285 43 A HN 0.870 nan 8.150 nan 0.000 0.433 44 K N -1.063 119.208 120.400 -0.215 0.000 2.512 44 K HA 0.777 5.100 4.320 0.004 0.000 0.263 44 K C -1.076 175.376 176.600 -0.245 0.000 0.966 44 K CA -0.454 55.673 56.287 -0.267 0.000 0.851 44 K CB 2.744 35.077 32.500 -0.279 0.000 1.395 44 K HN 1.247 nan 8.250 nan 0.000 0.440 45 A N 1.631 124.303 122.820 -0.247 0.000 2.449 45 A HA 0.547 4.869 4.320 0.004 0.000 0.302 45 A C -1.480 176.001 177.584 -0.173 0.000 1.048 45 A CA -0.822 51.106 52.037 -0.182 0.000 0.708 45 A CB 1.161 20.059 19.000 -0.170 0.000 1.274 45 A HN 0.600 nan 8.150 nan 0.000 0.410 46 K N 1.666 121.982 120.400 -0.141 0.000 2.240 46 K HA 0.652 4.974 4.320 0.004 0.000 0.271 46 K C -1.367 175.143 176.600 -0.150 0.000 1.018 46 K CA -0.077 56.114 56.287 -0.160 0.000 0.874 46 K CB 1.420 33.824 32.500 -0.160 0.000 1.098 46 K HN 0.585 nan 8.250 nan 0.000 0.458 47 L N 3.830 124.953 121.223 -0.167 0.000 2.356 47 L HA 0.433 4.776 4.340 0.004 0.000 0.277 47 L C -0.447 176.325 176.870 -0.163 0.000 0.996 47 L CA -1.141 53.637 54.840 -0.103 0.000 0.822 47 L CB 0.783 42.812 42.059 -0.049 0.000 1.256 47 L HN 0.507 nan 8.230 nan 0.000 0.413 48 Y N 1.340 121.628 120.300 -0.021 0.000 2.220 48 Y HA 0.156 4.708 4.550 0.004 0.000 0.347 48 Y C 0.943 176.837 175.900 -0.010 0.000 1.311 48 Y CA -0.221 57.871 58.100 -0.014 0.000 1.593 48 Y CB 0.444 38.897 38.460 -0.013 0.000 1.419 48 Y HN 0.376 nan 8.280 nan 0.000 0.614 49 R N 2.501 123.111 120.500 0.183 0.000 3.247 49 R HA 0.072 4.414 4.340 0.004 0.000 0.212 49 R C -0.928 175.419 176.300 0.078 0.000 1.604 49 R CA -0.255 55.901 56.100 0.093 0.000 1.279 49 R CB -1.203 29.142 30.300 0.074 0.000 1.277 49 R HN 0.599 nan 8.270 nan 0.000 0.669 50 N N -0.645 118.097 118.700 0.071 0.000 2.619 50 N HA 0.169 4.911 4.740 0.004 0.000 0.294 50 N C 0.604 176.138 175.510 0.040 0.000 1.279 50 N CA -1.046 52.035 53.050 0.052 0.000 0.867 50 N CB 0.578 39.097 38.487 0.053 0.000 1.329 50 N HN -0.088 nan 8.380 nan 0.000 0.557 51 R N -0.575 119.946 120.500 0.036 0.000 2.096 51 R HA -0.019 4.323 4.340 0.004 0.000 0.235 51 R C 1.210 177.538 176.300 0.046 0.000 1.127 51 R CA 2.144 58.267 56.100 0.039 0.000 0.968 51 R CB -1.178 29.145 30.300 0.039 0.000 0.861 51 R HN 0.770 nan 8.270 nan 0.000 0.440 52 T N 0.270 114.850 114.554 0.045 0.000 2.652 52 T HA -0.185 4.168 4.350 0.004 0.000 0.267 52 T C 1.756 176.481 174.700 0.041 0.000 1.039 52 T CA 1.723 63.852 62.100 0.049 0.000 1.153 52 T CB -0.308 68.581 68.868 0.036 0.000 0.863 52 T HN 0.333 nan 8.240 nan 0.000 0.428 53 R N 0.863 121.382 120.500 0.030 0.000 2.073 53 R HA -0.057 4.286 4.340 0.004 0.000 0.234 53 R C 2.609 178.924 176.300 0.026 0.000 1.134 53 R CA 1.476 57.589 56.100 0.021 0.000 0.952 53 R CB -0.479 29.831 30.300 0.017 0.000 0.850 53 R HN 0.379 nan 8.270 nan 0.000 0.433 54 A N 1.087 123.925 122.820 0.030 0.000 1.902 54 A HA -0.172 4.150 4.320 0.004 0.000 0.217 54 A C 1.764 179.367 177.584 0.032 0.000 1.181 54 A CA 1.659 53.713 52.037 0.028 0.000 0.623 54 A CB -0.553 18.463 19.000 0.027 0.000 0.818 54 A HN 0.408 nan 8.150 nan 0.000 0.443 55 N N 0.170 118.896 118.700 0.044 0.000 2.188 55 N HA -0.057 4.686 4.740 0.004 0.000 0.184 55 N C 1.607 177.152 175.510 0.057 0.000 1.018 55 N CA 1.186 54.270 53.050 0.056 0.000 0.858 55 N CB -0.471 38.067 38.487 0.084 0.000 0.989 55 N HN 0.507 nan 8.380 nan 0.000 0.426 56 L N 1.144 122.398 121.223 0.051 0.000 2.093 56 L HA -0.067 4.275 4.340 0.004 0.000 0.208 56 L C 2.030 178.918 176.870 0.031 0.000 1.085 56 L CA 0.901 55.767 54.840 0.042 0.000 0.755 56 L CB -0.297 41.778 42.059 0.027 0.000 0.904 56 L HN 0.120 nan 8.230 nan 0.000 0.435 57 E N 0.098 120.313 120.200 0.025 0.000 2.160 57 E HA -0.248 4.105 4.350 0.004 0.000 0.195 57 E C 2.175 178.787 176.600 0.019 0.000 0.991 57 E CA 1.038 57.450 56.400 0.019 0.000 0.810 57 E CB -0.090 29.619 29.700 0.016 0.000 0.742 57 E HN 0.439 nan 8.360 nan 0.000 0.466 58 R N 0.414 120.928 120.500 0.023 0.000 2.112 58 R HA -0.040 4.302 4.340 0.004 0.000 0.216 58 R C 2.246 178.561 176.300 0.024 0.000 1.080 58 R CA 1.465 57.578 56.100 0.020 0.000 0.996 58 R CB 0.218 30.529 30.300 0.019 0.000 0.902 58 R HN 0.149 nan 8.270 nan 0.000 0.449 59 S N -2.267 113.454 115.700 0.036 0.000 2.575 59 S HA 0.173 4.645 4.470 0.004 0.000 0.230 59 S C 1.194 175.818 174.600 0.040 0.000 1.062 59 S CA 0.405 58.632 58.200 0.044 0.000 0.913 59 S CB 0.893 64.135 63.200 0.071 0.000 0.837 59 S HN 0.434 nan 8.310 nan 0.000 0.487 60 G N 1.042 109.864 108.800 0.036 0.000 2.225 60 G HA2 -0.199 3.763 3.960 0.004 0.000 0.267 60 G HA3 -0.199 3.763 3.960 0.004 0.000 0.267 60 G C -0.088 174.823 174.900 0.018 0.000 1.024 60 G CA 0.440 45.555 45.100 0.025 0.000 0.784 60 G HN 1.014 nan 8.290 nan 0.000 0.507 61 V N 0.269 120.200 119.914 0.029 0.000 2.483 61 V HA 0.695 4.817 4.120 0.004 0.000 0.297 61 V C -0.206 175.882 176.094 -0.009 0.000 1.027 61 V CA -0.940 61.345 62.300 -0.025 0.000 0.855 61 V CB 1.799 33.615 31.823 -0.011 0.000 0.995 61 V HN 0.465 nan 8.190 nan 0.000 0.424 62 L N 5.751 126.937 121.223 -0.063 0.000 2.325 62 L HA 0.723 5.065 4.340 0.004 0.000 0.281 62 L C -1.103 175.735 176.870 -0.054 0.000 1.004 62 L CA 0.049 54.904 54.840 0.026 0.000 0.823 62 L CB 1.169 43.259 42.059 0.051 0.000 1.236 62 L HN 0.434 nan 8.230 nan 0.000 0.415 63 F N 3.997 124.035 119.950 0.147 0.000 2.399 63 F HA 0.760 5.289 4.527 0.003 0.000 0.334 63 F C 0.653 176.555 175.800 0.170 0.000 1.097 63 F CA -0.178 57.903 58.000 0.134 0.000 1.076 63 F CB 1.708 40.670 39.000 -0.063 0.000 1.162 63 F HN 0.648 nan 8.300 nan 0.000 0.495 64 A N 3.294 126.375 122.820 0.434 0.000 2.342 64 A HA 0.556 4.878 4.320 0.004 0.000 0.323 64 A C -0.876 176.900 177.584 0.319 0.000 1.125 64 A CA -0.780 51.480 52.037 0.373 0.000 0.785 64 A CB 0.804 20.148 19.000 0.573 0.000 1.221 64 A HN 0.870 nan 8.150 nan 0.000 0.463 65 N N 0.943 119.752 118.700 0.181 0.000 2.392 65 N HA 0.464 5.206 4.740 0.004 0.000 0.283 65 N C -1.235 174.320 175.510 0.075 0.000 1.003 65 N CA -0.512 52.618 53.050 0.132 0.000 0.892 65 N CB 2.081 40.579 38.487 0.019 0.000 1.193 65 N HN 0.361 nan 8.380 nan 0.000 0.487 66 V N 2.035 121.997 119.914 0.080 0.000 2.385 66 V HA 0.352 4.474 4.120 0.004 0.000 0.269 66 V C 0.437 176.553 176.094 0.037 0.000 1.043 66 V CA 0.012 62.317 62.300 0.009 0.000 0.906 66 V CB 0.951 32.737 31.823 -0.061 0.000 0.995 66 V HN 0.664 nan 8.190 nan 0.000 0.467 67 T N 2.191 116.789 114.554 0.073 0.000 2.868 67 T HA 0.431 4.783 4.350 0.004 0.000 0.306 67 T C -0.651 174.180 174.700 0.219 0.000 1.224 67 T CA -0.487 61.677 62.100 0.107 0.000 1.012 67 T CB 1.879 70.777 68.868 0.050 0.000 1.221 67 T HN 0.799 nan 8.240 nan 0.000 0.499 68 D N 1.193 121.687 120.400 0.156 0.000 2.538 68 D HA 0.181 4.823 4.640 0.004 0.000 0.231 68 D C -0.170 176.214 176.300 0.140 0.000 1.229 68 D CA -0.335 53.740 54.000 0.125 0.000 0.828 68 D CB 0.191 41.017 40.800 0.043 0.000 1.035 68 D HN 0.365 nan 8.370 nan 0.000 0.495 69 D N 0.887 121.415 120.400 0.213 0.000 2.365 69 D HA 0.312 4.955 4.640 0.004 0.000 0.237 69 D C 1.270 177.722 176.300 0.254 0.000 1.190 69 D CA -0.231 53.879 54.000 0.183 0.000 0.867 69 D CB 1.560 42.447 40.800 0.145 0.000 1.050 69 D HN 0.095 nan 8.370 nan 0.000 0.491 70 A N 4.669 127.588 122.820 0.166 0.000 1.940 70 A HA -0.163 4.159 4.320 0.004 0.000 0.219 70 A C 2.293 179.976 177.584 0.165 0.000 1.176 70 A CA 0.960 53.084 52.037 0.146 0.000 0.631 70 A CB -0.385 18.670 19.000 0.090 0.000 0.814 70 A HN 0.725 nan 8.150 nan 0.000 0.446 71 L N -0.751 120.565 121.223 0.155 0.000 2.056 71 L HA -0.149 4.193 4.340 0.004 0.000 0.207 71 L C 2.542 179.423 176.870 0.019 0.000 1.078 71 L CA 1.052 55.979 54.840 0.146 0.000 0.749 71 L CB -0.468 41.737 42.059 0.244 0.000 0.901 71 L HN 0.263 nan 8.230 nan 0.000 0.433 72 V N -0.609 119.297 119.914 -0.012 0.000 2.343 72 V HA -0.296 3.826 4.120 0.004 0.000 0.247 72 V C 2.236 178.147 176.094 -0.305 0.000 1.051 72 V CA 1.875 64.002 62.300 -0.289 0.000 1.036 72 V CB -0.600 31.088 31.823 -0.224 0.000 0.654 72 V HN 0.215 nan 8.190 nan 0.000 0.451 73 F N 0.670 120.529 119.950 -0.151 0.000 2.102 73 F HA -0.151 4.379 4.527 0.004 0.000 0.298 73 F C 2.443 178.148 175.800 -0.159 0.000 1.105 73 F CA 1.648 59.558 58.000 -0.150 0.000 1.239 73 F CB -0.780 38.152 39.000 -0.113 0.000 0.991 73 F HN 0.089 nan 8.300 nan 0.000 0.474 74 A N -0.319 122.550 122.820 0.082 0.000 1.873 74 A HA -0.113 4.209 4.320 0.004 0.000 0.215 74 A C 2.327 179.957 177.584 0.077 0.000 1.186 74 A CA 1.854 53.941 52.037 0.084 0.000 0.616 74 A CB -1.196 17.867 19.000 0.104 0.000 0.823 74 A HN 0.164 nan 8.150 nan 0.000 0.442 75 V N 0.981 120.856 119.914 -0.064 0.000 2.307 75 V HA -0.229 3.893 4.120 0.004 0.000 0.245 75 V C 2.973 178.967 176.094 -0.165 0.000 1.045 75 V CA 2.401 64.625 62.300 -0.127 0.000 1.024 75 V CB -0.939 30.637 31.823 -0.411 0.000 0.651 75 V HN 0.801 nan 8.190 nan 0.000 0.449 76 S N -0.770 114.755 115.700 -0.293 0.000 2.447 76 S HA -0.144 4.328 4.470 0.004 0.000 0.233 76 S C 1.977 176.443 174.600 -0.224 0.000 1.006 76 S CA 1.391 59.432 58.200 -0.266 0.000 0.957 76 S CB -0.390 62.608 63.200 -0.337 0.000 0.773 76 S HN 0.460 nan 8.310 nan 0.000 0.507 77 S N 0.963 116.495 115.700 -0.281 0.000 2.399 77 S HA 0.105 4.577 4.470 0.004 0.000 0.231 77 S C 0.678 174.875 174.600 -0.672 0.000 1.022 77 S CA 1.170 59.057 58.200 -0.523 0.000 0.983 77 S CB -0.368 62.373 63.200 -0.764 0.000 0.803 77 S HN 0.705 nan 8.310 nan 0.000 0.480 78 F N 0.112 120.028 119.950 -0.056 0.000 2.706 78 F HA 0.492 5.021 4.527 0.004 0.000 0.313 78 F C 1.092 176.876 175.800 -0.028 0.000 1.096 78 F CA 0.038 58.018 58.000 -0.033 0.000 1.219 78 F CB 0.830 39.814 39.000 -0.026 0.000 1.051 78 F HN 0.212 nan 8.300 nan 0.000 0.568 79 G N -0.407 108.433 108.800 0.066 0.000 2.317 79 G HA2 0.091 4.053 3.960 0.004 0.000 0.293 79 G HA3 0.091 4.053 3.960 0.004 0.000 0.293 79 G C -1.706 173.191 174.900 -0.005 0.000 1.287 79 G CA -1.012 44.113 45.100 0.042 0.000 0.850 79 G HN -0.152 nan 8.290 nan 0.000 0.515 80 N N -0.551 118.162 118.700 0.020 0.000 2.444 80 N HA 0.350 5.092 4.740 0.004 0.000 0.255 80 N C 1.691 177.195 175.510 -0.009 0.000 1.255 80 N CA -0.445 52.620 53.050 0.024 0.000 0.933 80 N CB 1.104 39.636 38.487 0.074 0.000 1.143 80 N HN 0.383 nan 8.380 nan 0.000 0.453 81 L N 1.237 122.446 121.223 -0.024 0.000 2.127 81 L HA -0.049 4.293 4.340 0.004 0.000 0.203 81 L C 0.470 177.495 176.870 0.259 0.000 1.080 81 L CA 0.462 55.219 54.840 -0.139 0.000 0.768 81 L CB -0.691 41.179 42.059 -0.314 0.000 0.924 81 L HN 0.854 nan 8.230 nan 0.000 0.444 82 N N -0.324 118.580 118.700 0.339 0.000 6.033 82 N HA -0.306 4.437 4.740 0.004 0.000 0.390 82 N C -0.143 175.674 175.510 0.512 0.000 0.990 82 N CA 1.370 54.636 53.050 0.360 0.000 2.241 82 N CB -0.891 37.746 38.487 0.250 0.000 0.663 82 N HN 0.042 nan 8.380 nan 0.000 0.622 83 D N -1.811 118.801 120.400 0.354 0.000 2.454 83 D HA 0.131 4.774 4.640 0.004 0.000 0.214 83 D C 0.272 176.759 176.300 0.311 0.000 1.088 83 D CA 0.153 54.336 54.000 0.304 0.000 0.855 83 D CB -0.103 40.776 40.800 0.131 0.000 1.025 83 D HN 0.517 nan 8.370 nan 0.000 0.502 84 D N -0.567 119.964 120.400 0.218 0.000 2.312 84 D HA -0.094 4.548 4.640 0.004 0.000 0.211 84 D C 1.264 177.545 176.300 -0.032 0.000 0.964 84 D CA 0.419 54.445 54.000 0.043 0.000 0.877 84 D CB -0.146 40.600 40.800 -0.089 0.000 0.924 84 D HN 0.372 nan 8.370 nan 0.000 0.515 85 W N -0.036 121.306 121.300 0.070 0.000 2.905 85 W HA 0.060 4.722 4.660 0.003 0.000 0.251 85 W C 0.170 176.567 176.519 -0.203 0.000 1.305 85 W CA -0.172 57.118 57.345 -0.093 0.000 1.465 85 W CB -0.221 29.119 29.460 -0.200 0.000 1.122 85 W HN -0.122 nan 8.180 nan 0.000 0.659 86 Y N -0.121 120.267 120.300 0.147 0.000 2.320 86 Y HA 0.404 4.956 4.550 0.004 0.000 0.334 86 Y C 1.218 177.125 175.900 0.011 0.000 1.055 86 Y CA -0.402 57.730 58.100 0.054 0.000 1.143 86 Y CB 1.287 39.765 38.460 0.031 0.000 1.193 86 Y HN -0.136 nan 8.280 nan 0.000 0.477 87 A N 2.072 124.956 122.820 0.107 0.000 2.021 87 A HA 0.087 4.409 4.320 0.004 0.000 0.216 87 A C 0.782 178.393 177.584 0.044 0.000 1.163 87 A CA 0.938 53.008 52.037 0.055 0.000 0.676 87 A CB 0.075 19.090 19.000 0.026 0.000 0.818 87 A HN 0.455 nan 8.150 nan 0.000 0.453 88 S N -1.187 114.540 115.700 0.045 0.000 2.619 88 S HA 0.515 4.987 4.470 0.004 0.000 0.280 88 S C -2.527 172.052 174.600 -0.035 0.000 1.150 88 S CA -1.077 57.108 58.200 -0.025 0.000 0.978 88 S CB 1.923 65.054 63.200 -0.115 0.000 1.041 88 S HN 0.017 nan 8.310 nan 0.000 0.485 89 P HA 0.170 nan 4.420 nan 0.000 0.227 89 P C -0.211 177.104 177.300 0.025 0.000 1.161 89 P CA 0.583 63.677 63.100 -0.010 0.000 0.788 89 P CB -0.140 31.567 31.700 0.012 0.000 0.822 90 N N 0.092 118.730 118.700 -0.105 0.000 2.655 90 N HA 0.214 4.957 4.740 0.004 0.000 0.277 90 N C -2.904 172.452 175.510 -0.257 0.000 1.177 90 N CA -1.499 51.457 53.050 -0.156 0.000 0.882 90 N CB 1.109 39.588 38.487 -0.013 0.000 1.481 90 N HN -0.173 nan 8.380 nan 0.000 0.547 91 P HA 0.344 nan 4.420 nan 0.000 0.272 91 P C -2.797 173.999 177.300 -0.841 0.000 1.223 91 P CA -1.077 61.507 63.100 -0.860 0.000 0.784 91 P CB -0.033 30.840 31.700 -1.377 0.000 0.923 92 P HA 0.177 nan 4.420 nan 0.000 0.269 92 P C -0.350 176.660 177.300 -0.484 0.000 1.263 92 P CA 0.448 63.055 63.100 -0.822 0.000 0.813 92 P CB -0.081 30.706 31.700 -1.522 0.000 0.868 93 I N 4.735 125.143 120.570 -0.271 0.000 2.336 93 I HA 0.334 4.507 4.170 0.004 0.000 0.292 93 I C 1.020 177.104 176.117 -0.054 0.000 0.991 93 I CA -1.135 60.097 61.300 -0.114 0.000 1.227 93 I CB 1.187 39.121 38.000 -0.109 0.000 1.366 93 I HN 0.116 nan 8.210 nan 0.000 0.466 94 I N 5.757 126.231 120.570 -0.160 0.000 2.575 94 I HA 0.099 4.271 4.170 0.004 0.000 0.285 94 I C 0.612 176.687 176.117 -0.070 0.000 1.085 94 I CA -0.448 60.702 61.300 -0.249 0.000 1.403 94 I CB 0.418 38.232 38.000 -0.310 0.000 1.409 94 I HN 0.506 nan 8.210 nan 0.000 0.557 95 K N 4.071 124.455 120.400 -0.026 0.000 2.511 95 K HA 0.128 4.451 4.320 0.004 0.000 0.280 95 K C 1.053 177.673 176.600 0.033 0.000 1.008 95 K CA 0.986 57.281 56.287 0.014 0.000 1.050 95 K CB 0.129 32.635 32.500 0.010 0.000 0.889 95 K HN 0.981 nan 8.250 nan 0.000 0.484 96 G N 1.249 110.070 108.800 0.035 0.000 2.199 96 G HA2 -0.334 3.629 3.960 0.004 0.000 0.254 96 G HA3 -0.334 3.629 3.960 0.004 0.000 0.254 96 G C 0.431 175.360 174.900 0.048 0.000 0.982 96 G CA 0.086 45.213 45.100 0.045 0.000 0.632 96 G HN 0.875 nan 8.290 nan 0.000 0.529 100 W N 0.316 121.689 121.300 0.122 0.000 2.864 100 W HA 0.692 5.353 4.660 0.002 0.000 0.343 100 W C -0.812 175.715 176.519 0.013 0.000 1.109 100 W CA -0.574 56.821 57.345 0.084 0.000 1.192 100 W CB 0.928 30.419 29.460 0.052 0.000 1.426 100 W HN 1.584 nan 8.180 nan 0.000 0.529 101 C N 1.518 120.882 119.300 0.105 0.000 3.173 101 C HA 0.794 5.257 4.460 0.004 0.000 0.310 101 C C -0.599 174.355 174.990 -0.060 0.000 1.306 101 C CA -1.085 57.696 59.018 -0.395 0.000 1.426 101 C CB 2.133 29.388 27.740 -0.809 0.000 1.800 101 C HN 0.977 nan 8.230 nan 0.000 0.470 102 R N 0.990 121.307 120.500 -0.305 0.000 2.407 102 R HA 0.752 5.095 4.340 0.004 0.000 0.303 102 R C -1.842 174.087 176.300 -0.619 0.000 0.981 102 R CA -0.346 55.536 56.100 -0.362 0.000 0.905 102 R CB 0.814 30.989 30.300 -0.208 0.000 1.099 102 R HN 0.746 nan 8.270 nan 0.000 0.459 103 F N 1.996 121.774 119.950 -0.286 0.000 2.520 103 F HA 0.301 4.831 4.527 0.005 0.000 0.322 103 F C 0.066 175.751 175.800 -0.191 0.000 1.103 103 F CA -0.916 56.955 58.000 -0.215 0.000 0.926 103 F CB 1.809 40.700 39.000 -0.181 0.000 1.154 103 F HN 0.343 nan 8.300 nan 0.000 0.453 104 E N 1.925 122.150 120.200 0.043 0.000 2.338 104 E HA 0.530 4.882 4.350 0.004 0.000 0.272 104 E C -0.628 176.004 176.600 0.053 0.000 1.029 104 E CA -0.311 56.101 56.400 0.021 0.000 0.872 104 E CB 1.389 31.093 29.700 0.006 0.000 1.015 104 E HN 0.598 nan 8.360 nan 0.000 0.417 105 A N 2.991 125.829 122.820 0.029 0.000 2.343 105 A HA 0.445 4.767 4.320 0.004 0.000 0.308 105 A C -0.118 177.484 177.584 0.029 0.000 1.092 105 A CA -0.659 51.391 52.037 0.021 0.000 0.751 105 A CB 1.290 20.290 19.000 -0.000 0.000 1.203 105 A HN 0.594 nan 8.150 nan 0.000 0.452 109 S N 1.091 116.801 115.700 0.017 0.000 3.447 109 S HA -0.234 4.238 4.470 0.004 0.000 0.371 109 S C 1.248 175.832 174.600 -0.027 0.000 0.951 109 S CA 1.572 59.770 58.200 -0.004 0.000 1.269 109 S CB -0.971 62.227 63.200 -0.004 0.000 0.919 109 S HN 1.232 nan 8.310 nan 0.000 0.516 110 G N -1.905 106.874 108.800 -0.035 0.000 2.217 110 G HA2 -0.266 3.697 3.960 0.004 0.000 0.246 110 G HA3 -0.266 3.697 3.960 0.004 0.000 0.246 110 G C 0.071 174.911 174.900 -0.100 0.000 0.990 110 G CA -0.115 44.938 45.100 -0.078 0.000 0.627 110 G HN 1.216 nan 8.290 nan 0.000 0.522 111 V N 1.622 121.492 119.914 -0.074 0.000 2.370 111 V HA 0.742 4.864 4.120 0.004 0.000 0.279 111 V C 0.692 176.706 176.094 -0.133 0.000 1.029 111 V CA -0.217 61.997 62.300 -0.143 0.000 0.870 111 V CB 1.391 33.109 31.823 -0.175 0.000 0.984 111 V HN 1.103 nan 8.190 nan 0.000 0.451 112 A N 4.098 126.810 122.820 -0.181 0.000 2.269 112 A HA 0.570 4.892 4.320 0.004 0.000 0.302 112 A C -0.341 177.097 177.584 -0.244 0.000 1.266 112 A CA -0.313 51.645 52.037 -0.132 0.000 0.894 112 A CB -0.356 18.573 19.000 -0.118 0.000 1.147 112 A HN 0.937 nan 8.150 nan 0.000 0.537 113 H N 1.799 120.826 119.070 -0.071 0.000 2.604 113 H HA 0.507 5.066 4.556 0.004 0.000 0.306 113 H C -0.367 174.922 175.328 -0.065 0.000 1.075 113 H CA 0.159 56.167 56.048 -0.066 0.000 1.357 113 H CB 0.708 30.444 29.762 -0.045 0.000 1.426 113 H HN 0.554 nan 8.280 nan 0.000 0.470 114 L N 3.144 124.355 121.223 -0.021 0.000 2.334 114 L HA 0.495 4.837 4.340 0.004 0.000 0.276 114 L C -0.068 176.857 176.870 0.091 0.000 1.014 114 L CA -0.811 54.016 54.840 -0.022 0.000 0.815 114 L CB 1.742 43.620 42.059 -0.301 0.000 1.268 114 L HN 0.464 nan 8.230 nan 0.000 0.428 115 K N 2.992 123.493 120.400 0.168 0.000 2.463 115 K HA 0.390 4.712 4.320 0.004 0.000 0.255 115 K C -1.288 175.365 176.600 0.088 0.000 0.942 115 K CA -0.861 55.498 56.287 0.119 0.000 0.814 115 K CB 1.921 34.445 32.500 0.040 0.000 1.122 115 K HN 0.397 nan 8.250 nan 0.000 0.425 116 L N 4.884 126.084 121.223 -0.038 0.000 2.418 116 L HA 0.173 4.515 4.340 0.004 0.000 0.274 116 L C 0.729 177.403 176.870 -0.326 0.000 1.135 116 L CA 1.072 55.634 54.840 -0.463 0.000 0.870 116 L CB 0.899 42.671 42.059 -0.477 0.000 1.154 116 L HN 0.880 nan 8.230 nan 0.000 0.462 117 T N -0.605 113.721 114.554 -0.379 0.000 2.954 117 T HA 0.426 4.779 4.350 0.004 0.000 0.252 117 T C 0.052 174.618 174.700 -0.225 0.000 0.983 117 T CA 0.071 62.035 62.100 -0.226 0.000 0.941 117 T CB 0.100 68.885 68.868 -0.139 0.000 1.141 117 T HN 0.598 nan 8.240 nan 0.000 0.500 118 D N -1.049 119.141 120.400 -0.350 0.000 2.599 118 D HA 0.702 5.344 4.640 0.004 0.000 0.252 118 D C -0.476 175.367 176.300 -0.762 0.000 1.232 118 D CA -0.257 53.550 54.000 -0.322 0.000 0.819 118 D CB 1.875 42.667 40.800 -0.014 0.000 1.401 118 D HN 0.518 nan 8.370 nan 0.000 0.429 119 G N -0.077 108.150 108.800 -0.955 0.000 2.325 119 G HA2 0.495 4.457 3.960 0.004 0.000 0.297 119 G HA3 0.495 4.457 3.960 0.004 0.000 0.297 119 G C -1.857 172.508 174.900 -0.893 0.000 1.448 119 G CA -0.782 43.336 45.100 -1.636 0.000 0.838 119 G HN 0.389 nan 8.290 nan 0.000 0.579 120 E N -0.275 119.348 120.200 -0.961 0.000 2.343 120 E HA 0.384 4.737 4.350 0.004 0.000 0.278 120 E C -0.659 175.927 176.600 -0.024 0.000 0.910 120 E CA -1.011 55.268 56.400 -0.201 0.000 0.757 120 E CB 2.460 32.160 29.700 -0.000 0.000 1.218 120 E HN 0.334 nan 8.360 nan 0.000 0.435 121 I N 3.597 124.198 120.570 0.051 0.000 2.471 121 I HA 0.019 4.191 4.170 0.004 0.000 0.286 121 I C 0.984 177.147 176.117 0.078 0.000 1.079 121 I CA 0.238 61.565 61.300 0.044 0.000 1.398 121 I CB 0.301 38.281 38.000 -0.032 0.000 1.403 121 I HN 0.666 nan 8.210 nan 0.000 0.530 122 I N 4.068 124.704 120.570 0.110 0.000 2.729 122 I HA 0.132 4.304 4.170 0.004 0.000 0.256 122 I C 0.823 176.988 176.117 0.079 0.000 1.115 122 I CA 0.919 62.295 61.300 0.127 0.000 1.446 122 I CB -0.056 38.049 38.000 0.174 0.000 1.176 122 I HN 0.618 nan 8.210 nan 0.000 0.446 123 E N 1.399 121.637 120.200 0.063 0.000 2.349 123 E HA 0.221 4.573 4.350 0.004 0.000 0.290 123 E C -1.045 175.573 176.600 0.030 0.000 0.901 123 E CA -0.447 55.979 56.400 0.043 0.000 0.800 123 E CB 1.486 31.213 29.700 0.045 0.000 1.303 123 E HN 0.034 nan 8.360 nan 0.000 0.397 124 K N 3.305 123.715 120.400 0.017 0.000 2.185 124 K HA 0.470 4.792 4.320 0.004 0.000 0.271 124 K C 0.072 176.678 176.600 0.010 0.000 1.013 124 K CA -0.352 55.940 56.287 0.008 0.000 0.943 124 K CB 1.241 33.739 32.500 -0.003 0.000 0.998 124 K HN 0.374 nan 8.250 nan 0.000 0.468 125 R N 0.599 121.104 120.500 0.008 0.000 2.869 125 R HA 0.572 4.914 4.340 0.004 0.000 0.263 125 R C -1.312 174.991 176.300 0.005 0.000 1.066 125 R CA -1.045 55.060 56.100 0.010 0.000 0.960 125 R CB 2.001 32.310 30.300 0.016 0.000 1.221 125 R HN 0.248 nan 8.270 nan 0.000 0.474 126 V N 1.368 121.286 119.914 0.006 0.000 2.577 126 V HA 0.532 4.654 4.120 0.004 0.000 0.303 126 V C -0.646 175.451 176.094 0.005 0.000 1.042 126 V CA -0.727 61.575 62.300 0.004 0.000 0.872 126 V CB 1.896 33.720 31.823 0.003 0.000 0.998 126 V HN 0.622 nan 8.190 nan 0.000 0.423 127 R N 3.205 123.708 120.500 0.004 0.000 2.548 127 R HA 0.753 5.096 4.340 0.004 0.000 0.280 127 R C -0.304 175.997 176.300 0.001 0.000 1.061 127 R CA -0.380 55.723 56.100 0.004 0.000 0.915 127 R CB 1.949 32.254 30.300 0.007 0.000 1.210 127 R HN 0.879 nan 8.270 nan 0.000 0.442 128 A N 4.621 127.442 122.820 0.002 0.000 2.483 128 A HA 0.187 4.509 4.320 0.004 0.000 0.238 128 A C 0.458 178.041 177.584 -0.000 0.000 1.070 128 A CA -0.167 51.870 52.037 0.001 0.000 0.770 128 A CB 0.066 19.066 19.000 0.002 0.000 1.008 128 A HN 0.773 nan 8.150 nan 0.000 0.497 129 I N 2.247 122.816 120.570 -0.002 0.000 2.826 129 I HA -0.092 4.081 4.170 0.004 0.000 0.295 129 I C 0.706 176.823 176.117 -0.000 0.000 1.213 129 I CA 0.735 62.034 61.300 -0.003 0.000 1.436 129 I CB 0.097 38.096 38.000 -0.001 0.000 1.348 129 I HN 0.676 nan 8.210 nan 0.000 0.570 130 N N 6.575 125.274 118.700 -0.002 0.000 2.461 130 N HA 0.248 4.990 4.740 0.004 0.000 0.284 130 N C 0.415 175.927 175.510 0.004 0.000 1.049 130 N CA -0.618 52.432 53.050 0.002 0.000 0.889 130 N CB 1.413 39.902 38.487 0.003 0.000 1.365 130 N HN 0.498 nan 8.380 nan 0.000 0.499 131 R N 1.621 122.127 120.500 0.010 0.000 2.189 131 R HA 0.000 4.342 4.340 0.004 0.000 0.218 131 R C 1.817 178.135 176.300 0.029 0.000 1.074 131 R CA 1.282 57.395 56.100 0.022 0.000 0.991 131 R CB 0.044 30.359 30.300 0.026 0.000 0.883 131 R HN 0.588 nan 8.270 nan 0.000 0.457 132 G N 1.356 110.167 108.800 0.019 0.000 2.402 132 G HA2 -0.245 3.717 3.960 0.004 0.000 0.216 132 G HA3 -0.245 3.717 3.960 0.004 0.000 0.216 132 G C 1.301 176.227 174.900 0.044 0.000 1.162 132 G CA 0.245 45.364 45.100 0.030 0.000 0.777 132 G HN 0.167 nan 8.290 nan 0.000 0.539 133 L N 1.326 122.559 121.223 0.017 0.000 2.017 133 L HA -0.009 4.334 4.340 0.004 0.000 0.208 133 L C 2.932 179.773 176.870 -0.049 0.000 1.073 133 L CA 2.326 57.158 54.840 -0.012 0.000 0.745 133 L CB -0.764 41.279 42.059 -0.027 0.000 0.894 133 L HN 0.179 nan 8.230 nan 0.000 0.432 134 S N -0.012 115.665 115.700 -0.038 0.000 2.365 134 S HA -0.253 4.219 4.470 0.004 0.000 0.225 134 S C 2.065 176.613 174.600 -0.087 0.000 1.039 134 S CA 1.410 59.575 58.200 -0.060 0.000 1.033 134 S CB -0.767 62.430 63.200 -0.005 0.000 0.887 134 S HN 0.689 nan 8.310 nan 0.000 0.447 135 A N 0.810 123.632 122.820 0.004 0.000 1.968 135 A HA 0.029 4.351 4.320 0.004 0.000 0.217 135 A C 2.324 179.952 177.584 0.075 0.000 1.169 135 A CA 1.131 53.196 52.037 0.046 0.000 0.638 135 A CB -0.720 18.433 19.000 0.254 0.000 0.812 135 A HN 0.338 nan 8.150 nan 0.000 0.446 136 V N 0.670 120.651 119.914 0.112 0.000 2.295 136 V HA -0.253 3.869 4.120 0.004 0.000 0.246 136 V C 2.442 178.467 176.094 -0.116 0.000 1.049 136 V CA 1.819 64.165 62.300 0.077 0.000 1.024 136 V CB -0.627 31.239 31.823 0.072 0.000 0.648 136 V HN 0.511 nan 8.190 nan 0.000 0.447 137 I N -0.160 120.293 120.570 -0.194 0.000 2.179 137 I HA -0.145 4.027 4.170 0.004 0.000 0.242 137 I C 2.635 178.564 176.117 -0.312 0.000 1.088 137 I CA 1.461 62.587 61.300 -0.291 0.000 1.357 137 I CB -1.325 36.464 38.000 -0.352 0.000 1.051 137 I HN 0.364 nan 8.210 nan 0.000 0.409 138 E N 1.077 121.045 120.200 -0.386 0.000 2.051 138 E HA -0.157 4.195 4.350 0.004 0.000 0.192 138 E C 2.328 178.645 176.600 -0.473 0.000 0.991 138 E CA 1.521 57.591 56.400 -0.550 0.000 0.799 138 E CB -0.361 28.761 29.700 -0.964 0.000 0.748 138 E HN 0.463 nan 8.360 nan 0.000 0.449 139 A N 1.033 123.686 122.820 -0.279 0.000 1.972 139 A HA -0.122 4.200 4.320 0.004 0.000 0.219 139 A C 2.386 179.902 177.584 -0.114 0.000 1.169 139 A CA 0.978 53.003 52.037 -0.019 0.000 0.635 139 A CB -0.625 18.398 19.000 0.039 0.000 0.810 139 A HN 0.179 nan 8.150 nan 0.000 0.446 140 L N -0.726 120.384 121.223 -0.188 0.000 2.093 140 L HA -0.144 4.199 4.340 0.004 0.000 0.208 140 L C 2.517 179.272 176.870 -0.191 0.000 1.085 140 L CA 0.874 55.616 54.840 -0.163 0.000 0.755 140 L CB -0.517 41.444 42.059 -0.165 0.000 0.904 140 L HN 0.244 nan 8.230 nan 0.000 0.435 141 V N -0.485 119.258 119.914 -0.285 0.000 2.287 141 V HA -0.335 3.788 4.120 0.004 0.000 0.248 141 V C 2.513 178.457 176.094 -0.250 0.000 1.053 141 V CA 1.845 63.952 62.300 -0.321 0.000 1.027 141 V CB -0.778 30.764 31.823 -0.467 0.000 0.646 141 V HN 0.482 nan 8.190 nan 0.000 0.447 142 H N -0.153 118.916 119.070 -0.001 0.000 2.436 142 H HA 0.130 4.689 4.556 0.004 0.000 0.294 142 H C 2.316 177.692 175.328 0.081 0.000 1.048 142 H CA 1.440 57.518 56.048 0.050 0.000 1.353 142 H CB -0.440 29.371 29.762 0.082 0.000 1.414 142 H HN 0.474 nan 8.280 nan 0.000 0.536 143 A N 1.019 123.929 122.820 0.151 0.000 1.929 143 A HA -0.126 4.196 4.320 0.004 0.000 0.216 143 A C 2.611 180.355 177.584 0.266 0.000 1.176 143 A CA 1.909 54.068 52.037 0.204 0.000 0.628 143 A CB -0.806 18.328 19.000 0.224 0.000 0.816 143 A HN 0.546 nan 8.150 nan 0.000 0.444 144 T N -2.070 112.527 114.554 0.071 0.000 2.867 144 T HA -0.142 4.210 4.350 0.004 0.000 0.268 144 T C 1.973 176.691 174.700 0.031 0.000 1.057 144 T CA 1.290 63.373 62.100 -0.029 0.000 1.136 144 T CB -0.283 68.461 68.868 -0.208 0.000 0.874 144 T HN 0.491 nan 8.240 nan 0.000 0.466 145 R N -0.534 119.996 120.500 0.050 0.000 2.062 145 R HA -0.060 4.282 4.340 0.004 0.000 0.229 145 R C 2.354 178.713 176.300 0.098 0.000 1.128 145 R CA 1.146 57.270 56.100 0.040 0.000 0.960 145 R CB -0.627 29.708 30.300 0.058 0.000 0.855 145 R HN 0.484 nan 8.270 nan 0.000 0.432 146 Y N 1.286 121.612 120.300 0.044 0.000 2.102 146 Y HA -0.298 4.254 4.550 0.004 0.000 0.280 146 Y C 2.043 177.967 175.900 0.040 0.000 1.178 146 Y CA 2.283 60.409 58.100 0.043 0.000 1.146 146 Y CB -0.290 38.206 38.460 0.060 0.000 0.968 146 Y HN 0.056 nan 8.280 nan 0.000 0.504 147 V N -1.755 118.293 119.914 0.223 0.000 2.970 147 V HA 0.028 4.150 4.120 0.004 0.000 0.260 147 V C 1.980 178.084 176.094 0.017 0.000 1.100 147 V CA 1.460 63.835 62.300 0.125 0.000 1.122 147 V CB -1.277 30.696 31.823 0.250 0.000 0.721 147 V HN 0.439 nan 8.190 nan 0.000 0.483 148 A N 0.944 123.763 122.820 -0.002 0.000 2.195 148 A HA 0.525 4.847 4.320 0.004 0.000 0.210 148 A C 1.074 178.616 177.584 -0.071 0.000 1.165 148 A CA 0.665 52.678 52.037 -0.039 0.000 0.806 148 A CB -0.346 18.615 19.000 -0.064 0.000 0.847 148 A HN 0.855 nan 8.150 nan 0.000 0.482 149 I N -5.970 114.542 120.570 -0.097 0.000 2.910 149 I HA 0.589 4.762 4.170 0.004 0.000 0.310 149 I C 0.174 176.212 176.117 -0.132 0.000 1.043 149 I CA -1.030 60.209 61.300 -0.103 0.000 1.053 149 I CB 1.783 39.730 38.000 -0.088 0.000 1.242 149 I HN -0.302 nan 8.210 nan 0.000 0.452 150 K N 1.172 121.512 120.400 -0.099 0.000 2.412 150 K HA 0.175 4.497 4.320 0.004 0.000 0.202 150 K C 0.626 177.177 176.600 -0.081 0.000 1.102 150 K CA 0.178 56.408 56.287 -0.095 0.000 1.027 150 K CB 0.498 32.960 32.500 -0.063 0.000 0.931 150 K HN 0.712 nan 8.250 nan 0.000 0.557 151 S N 2.462 118.122 115.700 -0.067 0.000 2.596 151 S HA -0.051 4.422 4.470 0.004 0.000 0.298 151 S C 0.708 175.279 174.600 -0.049 0.000 1.255 151 S CA -0.105 58.068 58.200 -0.046 0.000 1.083 151 S CB 0.340 63.522 63.200 -0.031 0.000 0.837 151 S HN 0.076 nan 8.310 nan 0.000 0.499 152 D N 4.422 124.802 120.400 -0.033 0.000 2.117 152 D HA -0.078 4.564 4.640 0.004 0.000 0.198 152 D C 1.737 178.035 176.300 -0.003 0.000 0.982 152 D CA 1.396 55.383 54.000 -0.022 0.000 0.828 152 D CB -0.082 40.711 40.800 -0.011 0.000 0.967 152 D HN 0.791 nan 8.370 nan 0.000 0.464 153 E N 0.323 120.521 120.200 -0.002 0.000 2.077 153 E HA -0.177 4.176 4.350 0.004 0.000 0.193 153 E C 2.152 178.758 176.600 0.011 0.000 0.989 153 E CA 0.696 57.099 56.400 0.005 0.000 0.800 153 E CB 0.111 29.813 29.700 0.002 0.000 0.746 153 E HN -0.046 nan 8.360 nan 0.000 0.452 154 R N 1.296 121.799 120.500 0.005 0.000 2.073 154 R HA -0.026 4.317 4.340 0.004 0.000 0.229 154 R C 2.036 178.362 176.300 0.044 0.000 1.120 154 R CA 1.331 57.440 56.100 0.016 0.000 0.967 154 R CB -0.085 30.218 30.300 0.006 0.000 0.862 154 R HN -0.009 nan 8.270 nan 0.000 0.436 155 R N 0.043 120.558 120.500 0.025 0.000 2.096 155 R HA -0.121 4.221 4.340 0.004 0.000 0.235 155 R C 2.194 178.618 176.300 0.207 0.000 1.127 155 R CA 1.794 57.947 56.100 0.089 0.000 0.968 155 R CB -0.275 29.942 30.300 -0.138 0.000 0.861 155 R HN 0.195 nan 8.270 nan 0.000 0.440 156 K N 1.210 121.672 120.400 0.103 0.000 2.026 156 K HA -0.235 4.088 4.320 0.004 0.000 0.208 156 K C 2.028 178.655 176.600 0.045 0.000 1.048 156 K CA 1.810 58.144 56.287 0.079 0.000 0.929 156 K CB -0.034 32.494 32.500 0.046 0.000 0.713 156 K HN 0.155 nan 8.250 nan 0.000 0.439 157 E N 0.662 120.880 120.200 0.030 0.000 2.058 157 E HA -0.209 4.144 4.350 0.004 0.000 0.194 157 E C 2.106 178.688 176.600 -0.030 0.000 0.997 157 E CA 1.340 57.734 56.400 -0.009 0.000 0.801 157 E CB -0.091 29.602 29.700 -0.013 0.000 0.746 157 E HN 0.384 nan 8.360 nan 0.000 0.450 158 L N 0.485 121.726 121.223 0.029 0.000 2.093 158 L HA -0.171 4.171 4.340 0.004 0.000 0.208 158 L C 2.691 179.528 176.870 -0.055 0.000 1.085 158 L CA 0.384 55.240 54.840 0.026 0.000 0.755 158 L CB -0.346 41.834 42.059 0.202 0.000 0.904 158 L HN 0.251 nan 8.230 nan 0.000 0.435 159 L N -0.042 121.130 121.223 -0.086 0.000 2.093 159 L HA -0.168 4.175 4.340 0.004 0.000 0.208 159 L C 2.403 179.048 176.870 -0.374 0.000 1.085 159 L CA 1.675 56.311 54.840 -0.340 0.000 0.755 159 L CB -0.400 41.502 42.059 -0.262 0.000 0.904 159 L HN 0.199 nan 8.230 nan 0.000 0.435 160 E N -0.744 119.364 120.200 -0.154 0.000 2.085 160 E HA -0.240 4.112 4.350 0.004 0.000 0.194 160 E C 2.267 178.847 176.600 -0.033 0.000 0.994 160 E CA 1.308 57.674 56.400 -0.057 0.000 0.801 160 E CB -0.141 29.543 29.700 -0.028 0.000 0.743 160 E HN 0.489 nan 8.360 nan 0.000 0.453 161 R N 0.385 120.838 120.500 -0.079 0.000 2.081 161 R HA -0.103 4.240 4.340 0.004 0.000 0.235 161 R C 2.450 178.879 176.300 0.214 0.000 1.131 161 R CA 1.117 57.195 56.100 -0.036 0.000 0.960 161 R CB -0.366 29.787 30.300 -0.245 0.000 0.856 161 R HN 0.205 nan 8.270 nan 0.000 0.436 162 I N -0.279 120.387 120.570 0.161 0.000 2.226 162 I HA -0.292 3.881 4.170 0.004 0.000 0.245 162 I C 2.035 178.380 176.117 0.380 0.000 1.100 162 I CA 1.570 63.052 61.300 0.303 0.000 1.374 162 I CB -0.392 37.642 38.000 0.055 0.000 1.057 162 I HN 0.287 nan 8.210 nan 0.000 0.413 163 H N -1.256 117.919 119.070 0.175 0.000 2.387 163 H HA -0.240 4.318 4.556 0.004 0.000 0.299 163 H C 2.128 177.485 175.328 0.047 0.000 1.090 163 H CA 1.586 57.692 56.048 0.096 0.000 1.332 163 H CB -0.095 29.697 29.762 0.050 0.000 1.386 163 H HN 0.343 nan 8.280 nan 0.000 0.516 164 Y N 0.758 121.078 120.300 0.033 0.000 2.114 164 Y HA -0.344 4.208 4.550 0.004 0.000 0.284 164 Y C 1.760 177.552 175.900 -0.180 0.000 1.143 164 Y CA 1.476 59.486 58.100 -0.149 0.000 1.135 164 Y CB -0.544 37.725 38.460 -0.319 0.000 0.980 164 Y HN 0.117 nan 8.280 nan 0.000 0.499 165 Y N 0.236 120.625 120.300 0.149 0.000 2.293 165 Y HA -0.157 4.395 4.550 0.004 0.000 0.291 165 Y C 2.767 178.533 175.900 -0.224 0.000 1.137 165 Y CA 1.592 59.724 58.100 0.053 0.000 1.202 165 Y CB -0.703 37.962 38.460 0.342 0.000 0.990 165 Y HN 0.099 nan 8.280 nan 0.000 0.537 166 R N 0.783 121.143 120.500 -0.233 0.000 2.091 166 R HA -0.197 4.145 4.340 0.004 0.000 0.238 166 R C 1.872 177.879 176.300 -0.489 0.000 1.136 166 R CA 1.923 57.510 56.100 -0.856 0.000 0.959 166 R CB -0.128 29.888 30.300 -0.474 0.000 0.856 166 R HN 0.439 nan 8.270 nan 0.000 0.437 167 E N 0.091 120.101 120.200 -0.316 0.000 2.110 167 E HA -0.196 4.157 4.350 0.004 0.000 0.193 167 E C 2.066 178.511 176.600 -0.258 0.000 0.988 167 E CA 1.380 57.619 56.400 -0.267 0.000 0.804 167 E CB -0.114 29.433 29.700 -0.255 0.000 0.745 167 E HN 0.437 nan 8.360 nan 0.000 0.458 168 I N 1.212 121.611 120.570 -0.285 0.000 2.226 168 I HA -0.235 3.938 4.170 0.004 0.000 0.245 168 I C 2.706 178.745 176.117 -0.129 0.000 1.100 168 I CA 0.954 62.144 61.300 -0.185 0.000 1.374 168 I CB -0.438 37.487 38.000 -0.125 0.000 1.057 168 I HN 0.068 nan 8.210 nan 0.000 0.413 169 V N -1.285 118.526 119.914 -0.170 0.000 2.427 169 V HA -0.221 3.901 4.120 0.004 0.000 0.248 169 V C 2.323 178.339 176.094 -0.130 0.000 1.051 169 V CA 1.331 63.552 62.300 -0.132 0.000 1.048 169 V CB -0.811 30.916 31.823 -0.159 0.000 0.666 169 V HN 0.366 nan 8.190 nan 0.000 0.456 170 Q N 1.006 120.698 119.800 -0.181 0.000 2.119 170 Q HA -0.156 4.187 4.340 0.004 0.000 0.201 170 Q C 2.236 178.184 176.000 -0.087 0.000 0.972 170 Q CA 2.372 58.099 55.803 -0.126 0.000 0.847 170 Q CB -0.380 28.273 28.738 -0.141 0.000 0.903 170 Q HN 0.829 nan 8.270 nan 0.000 0.433 171 K N -0.434 119.909 120.400 -0.094 0.000 2.044 171 K HA -0.039 4.283 4.320 0.004 0.000 0.204 171 K C 1.739 178.310 176.600 -0.048 0.000 1.049 171 K CA 1.363 57.608 56.287 -0.069 0.000 0.945 171 K CB 0.173 32.626 32.500 -0.079 0.000 0.724 171 K HN 0.179 nan 8.250 nan 0.000 0.440 172 C N 0.094 119.366 119.300 -0.046 0.000 2.820 172 C HA 0.344 4.806 4.460 0.004 0.000 0.323 172 C C 1.319 176.301 174.990 -0.013 0.000 1.279 172 C CA -0.486 58.517 59.018 -0.026 0.000 1.790 172 C CB -0.058 27.670 27.740 -0.020 0.000 2.328 172 C HN 0.551 nan 8.230 nan 0.000 0.579 173 G N 1.507 110.299 108.800 -0.013 0.000 2.569 173 G HA2 0.414 4.377 3.960 0.004 0.000 0.249 173 G HA3 0.414 4.377 3.960 0.004 0.000 0.249 173 G C 0.270 175.176 174.900 0.010 0.000 1.216 173 G CA 0.365 45.469 45.100 0.007 0.000 0.845 173 G HN 0.542 nan 8.290 nan 0.000 0.568 174 S N -0.497 115.216 115.700 0.021 0.000 2.634 174 S HA 0.181 4.653 4.470 0.004 0.000 0.261 174 S C 1.485 176.104 174.600 0.032 0.000 1.271 174 S CA 0.493 58.707 58.200 0.023 0.000 0.985 174 S CB 1.293 64.509 63.200 0.027 0.000 0.968 174 S HN 0.789 nan 8.310 nan 0.000 0.568 175 E N 1.113 121.331 120.200 0.030 0.000 2.130 175 E HA -0.263 4.090 4.350 0.004 0.000 0.196 175 E C 1.984 178.617 176.600 0.055 0.000 0.998 175 E CA 1.654 58.077 56.400 0.037 0.000 0.806 175 E CB -0.377 29.341 29.700 0.031 0.000 0.738 175 E HN 0.721 nan 8.360 nan 0.000 0.459 176 R N 0.442 120.977 120.500 0.058 0.000 2.081 176 R HA -0.146 4.196 4.340 0.004 0.000 0.235 176 R C 1.890 178.247 176.300 0.094 0.000 1.131 176 R CA 1.735 57.881 56.100 0.077 0.000 0.960 176 R CB -0.035 30.310 30.300 0.074 0.000 0.856 176 R HN 0.191 nan 8.270 nan 0.000 0.436 177 E N 0.154 120.406 120.200 0.087 0.000 2.106 177 E HA -0.137 4.216 4.350 0.004 0.000 0.192 177 E C 1.765 178.456 176.600 0.151 0.000 0.984 177 E CA 1.310 57.778 56.400 0.113 0.000 0.806 177 E CB 0.113 29.867 29.700 0.091 0.000 0.750 177 E HN 0.279 nan 8.360 nan 0.000 0.458 178 K N 0.179 120.644 120.400 0.109 0.000 2.057 178 K HA -0.056 4.267 4.320 0.004 0.000 0.207 178 K C 2.193 178.878 176.600 0.142 0.000 1.049 178 K CA 0.986 57.340 56.287 0.112 0.000 0.931 178 K CB -0.070 32.463 32.500 0.055 0.000 0.714 178 K HN 0.003 nan 8.250 nan 0.000 0.440 179 R N 0.413 120.983 120.500 0.117 0.000 2.081 179 R HA -0.093 4.250 4.340 0.004 0.000 0.235 179 R C 2.419 178.799 176.300 0.134 0.000 1.131 179 R CA 1.264 57.433 56.100 0.114 0.000 0.960 179 R CB -0.377 29.984 30.300 0.101 0.000 0.856 179 R HN 0.193 nan 8.270 nan 0.000 0.436 180 A N 0.511 123.418 122.820 0.145 0.000 1.908 180 A HA -0.192 4.130 4.320 0.004 0.000 0.218 180 A C 1.960 179.616 177.584 0.119 0.000 1.181 180 A CA 1.182 53.297 52.037 0.131 0.000 0.627 180 A CB -0.650 18.426 19.000 0.125 0.000 0.818 180 A HN 0.307 nan 8.150 nan 0.000 0.445 181 F N 0.495 120.484 119.950 0.065 0.000 2.234 181 F HA -0.108 4.421 4.527 0.004 0.000 0.299 181 F C 2.331 178.158 175.800 0.046 0.000 1.087 181 F CA 1.770 59.807 58.000 0.061 0.000 1.340 181 F CB -0.043 38.990 39.000 0.054 0.000 1.031 181 F HN 0.346 nan 8.300 nan 0.000 0.500 182 E N 0.268 120.605 120.200 0.229 0.000 2.118 182 E HA -0.249 4.104 4.350 0.004 0.000 0.195 182 E C 2.251 178.882 176.600 0.051 0.000 0.992 182 E CA 1.653 58.133 56.400 0.134 0.000 0.804 182 E CB -0.252 29.509 29.700 0.102 0.000 0.741 182 E HN 0.479 nan 8.360 nan 0.000 0.458 183 I N 1.235 121.824 120.570 0.031 0.000 2.179 183 I HA -0.204 3.969 4.170 0.004 0.000 0.242 183 I C 1.614 177.633 176.117 -0.163 0.000 1.088 183 I CA 0.566 61.847 61.300 -0.032 0.000 1.357 183 I CB -0.245 37.774 38.000 0.032 0.000 1.051 183 I HN 0.023 nan 8.210 nan 0.000 0.409 187 K N 1.301 121.515 120.400 -0.310 0.000 2.211 187 K HA -0.001 4.322 4.320 0.004 0.000 0.203 187 K C 2.088 178.531 176.600 -0.260 0.000 1.050 187 K CA 1.473 57.490 56.287 -0.450 0.000 0.945 187 K CB -0.091 31.692 32.500 -1.194 0.000 0.732 187 K HN 0.570 nan 8.250 nan 0.000 0.451 188 I N -3.372 117.090 120.570 -0.180 0.000 3.793 188 I HA 0.237 4.409 4.170 0.004 0.000 0.315 188 I C 0.744 176.901 176.117 0.067 0.000 1.275 188 I CA 0.546 61.842 61.300 -0.006 0.000 1.214 188 I CB 0.014 37.918 38.000 -0.159 0.000 1.018 188 I HN 0.120 nan 8.210 nan 0.000 0.439 189 G N 1.794 110.601 108.800 0.012 0.000 2.130 189 G HA2 -0.236 3.726 3.960 0.004 0.000 0.216 189 G HA3 -0.236 3.726 3.960 0.004 0.000 0.216 189 G C 0.049 174.974 174.900 0.042 0.000 0.999 189 G CA 0.139 45.262 45.100 0.038 0.000 0.686 189 G HN 0.645 nan 8.290 nan 0.000 0.515 190 E N 0.203 120.421 120.200 0.030 0.000 2.989 190 E HA 0.402 4.754 4.350 0.004 0.000 0.207 190 E C 1.344 177.967 176.600 0.039 0.000 0.989 190 E CA -0.010 56.421 56.400 0.050 0.000 1.186 190 E CB 0.612 30.368 29.700 0.094 0.000 1.141 190 E HN 0.485 nan 8.360 nan 0.000 0.454 191 G N 0.000 108.812 108.800 0.020 0.000 5.446 191 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 191 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 191 G CA 0.000 45.111 45.100 0.018 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925