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_C 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 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 0.000 176.887 176.870 0.028 0.000 1.165 1 L CA 0.000 54.864 54.840 0.041 0.000 0.813 1 L CB 0.000 42.114 42.059 0.092 0.000 0.961 2 R N 1.231 121.735 120.500 0.007 0.000 2.534 2 R HA 0.491 4.832 4.340 0.001 0.000 0.301 2 R C 0.504 176.820 176.300 0.026 0.000 0.961 2 R CA -0.764 55.330 56.100 -0.009 0.000 0.871 2 R CB 2.269 32.535 30.300 -0.057 0.000 1.170 2 R HN 0.538 nan 8.270 nan 0.000 0.446 3 L N 1.841 123.106 121.223 0.069 0.000 2.079 3 L HA -0.239 4.101 4.340 0.001 0.000 0.210 3 L C 2.396 179.398 176.870 0.222 0.000 1.081 3 L CA 1.910 56.830 54.840 0.135 0.000 0.752 3 L CB -0.318 41.766 42.059 0.041 0.000 0.896 3 L HN 0.832 nan 8.230 nan 0.000 0.433 4 A N -0.606 122.273 122.820 0.098 0.000 2.019 4 A HA -0.217 4.103 4.320 0.001 0.000 0.219 4 A C 1.753 179.306 177.584 -0.051 0.000 1.164 4 A CA 1.805 53.877 52.037 0.060 0.000 0.644 4 A CB -0.430 18.579 19.000 0.016 0.000 0.805 4 A HN 0.375 nan 8.150 nan 0.000 0.449 5 D N -1.413 118.846 120.400 -0.234 0.000 2.363 5 D HA 0.027 4.667 4.640 0.001 0.000 0.220 5 D C 0.081 175.942 176.300 -0.730 0.000 0.994 5 D CA 0.693 54.377 54.000 -0.527 0.000 0.890 5 D CB -0.099 40.260 40.800 -0.735 0.000 0.906 5 D HN 0.538 nan 8.370 nan 0.000 0.530 6 F N -0.886 119.112 119.950 0.079 0.000 2.735 6 F HA 0.362 4.890 4.527 0.001 0.000 0.308 6 F C 1.645 177.497 175.800 0.086 0.000 1.112 6 F CA -0.358 57.694 58.000 0.087 0.000 1.235 6 F CB 0.829 39.897 39.000 0.113 0.000 1.027 6 F HN -0.053 nan 8.300 nan 0.000 0.528 7 G N -0.216 108.670 108.800 0.143 0.000 2.159 7 G HA2 -0.259 3.701 3.960 0.001 0.000 0.227 7 G HA3 -0.259 3.701 3.960 0.001 0.000 0.227 7 G C 0.009 174.848 174.900 -0.101 0.000 0.986 7 G CA -0.657 44.432 45.100 -0.018 0.000 0.651 7 G HN 0.172 nan 8.290 nan 0.000 0.523 8 F N 1.854 121.857 119.950 0.089 0.000 2.379 8 F HA 0.644 5.171 4.527 0.001 0.000 0.332 8 F C 1.172 177.003 175.800 0.052 0.000 1.096 8 F CA 0.452 58.504 58.000 0.087 0.000 1.105 8 F CB 1.742 40.821 39.000 0.131 0.000 1.189 8 F HN 0.195 nan 8.300 nan 0.000 0.515 9 T N -1.694 112.985 114.554 0.208 0.000 2.910 9 T HA 0.358 4.709 4.350 0.001 0.000 0.287 9 T C -0.754 174.023 174.700 0.129 0.000 1.050 9 T CA -1.205 60.973 62.100 0.128 0.000 1.011 9 T CB 1.445 70.353 68.868 0.066 0.000 1.195 9 T HN 0.564 nan 8.240 nan 0.000 0.540 10 D N -0.203 120.246 120.400 0.083 0.000 2.400 10 D HA 0.439 5.079 4.640 0.001 0.000 0.238 10 D C 0.897 177.231 176.300 0.057 0.000 1.157 10 D CA 0.536 54.574 54.000 0.064 0.000 0.889 10 D CB 0.152 40.977 40.800 0.041 0.000 1.199 10 D HN 1.298 nan 8.370 nan 0.000 0.436 11 G N 0.319 109.147 108.800 0.047 0.000 2.416 11 G HA2 -0.089 3.872 3.960 0.001 0.000 0.203 11 G HA3 -0.089 3.872 3.960 0.001 0.000 0.203 11 G C -0.837 174.091 174.900 0.046 0.000 1.227 11 G CA -0.333 44.790 45.100 0.038 0.000 1.041 11 G HN 0.656 nan 8.290 nan 0.000 0.546 12 I N 1.866 122.459 120.570 0.039 0.000 2.378 12 I HA 0.352 4.523 4.170 0.001 0.000 0.291 12 I C -0.502 175.649 176.117 0.056 0.000 0.992 12 I CA -0.782 60.544 61.300 0.044 0.000 1.154 12 I CB 1.811 39.822 38.000 0.019 0.000 1.315 12 I HN 0.355 nan 8.210 nan 0.000 0.448 13 N N 6.462 125.224 118.700 0.103 0.000 2.444 13 N HA 0.212 4.953 4.740 0.001 0.000 0.262 13 N C -0.899 174.664 175.510 0.088 0.000 0.974 13 N CA -0.626 52.476 53.050 0.088 0.000 0.933 13 N CB 1.864 40.458 38.487 0.178 0.000 1.137 13 N HN 0.492 nan 8.380 nan 0.000 0.498 14 E N 2.776 123.004 120.200 0.048 0.000 2.152 14 E HA 0.257 4.607 4.350 0.001 0.000 0.285 14 E C 0.263 177.013 176.600 0.249 0.000 1.043 14 E CA -0.357 56.113 56.400 0.118 0.000 0.839 14 E CB 0.899 30.606 29.700 0.013 0.000 1.069 14 E HN 0.519 nan 8.360 nan 0.000 0.399 15 I N -1.054 119.665 120.570 0.247 0.000 3.239 15 I HA 0.473 4.644 4.170 0.001 0.000 0.314 15 I C -0.488 175.639 176.117 0.016 0.000 1.126 15 I CA -1.227 60.180 61.300 0.178 0.000 0.973 15 I CB 0.957 39.052 38.000 0.158 0.000 1.252 15 I HN 0.091 nan 8.210 nan 0.000 0.463 16 I N 2.680 123.176 120.570 -0.123 0.000 2.304 16 I HA 0.539 4.710 4.170 0.001 0.000 0.291 16 I C 0.343 176.433 176.117 -0.044 0.000 1.018 16 I CA -0.568 60.606 61.300 -0.209 0.000 1.260 16 I CB 0.605 38.395 38.000 -0.351 0.000 1.390 16 I HN 0.832 nan 8.210 nan 0.000 0.475 17 A N 8.409 131.219 122.820 -0.017 0.000 2.309 17 A HA 0.680 5.001 4.320 0.001 0.000 0.290 17 A C -0.109 177.508 177.584 0.054 0.000 1.206 17 A CA -0.326 51.742 52.037 0.052 0.000 0.850 17 A CB 0.089 19.115 19.000 0.044 0.000 1.118 17 A HN 0.661 nan 8.150 nan 0.000 0.523 18 I N 3.075 123.705 120.570 0.101 0.000 2.362 18 I HA 0.442 4.612 4.170 0.001 0.000 0.289 18 I C 0.299 176.555 176.117 0.231 0.000 0.994 18 I CA -0.227 61.126 61.300 0.088 0.000 1.158 18 I CB 2.152 40.084 38.000 -0.114 0.000 1.315 18 I HN 0.730 nan 8.210 nan 0.000 0.451 19 T N 0.886 115.635 114.554 0.324 0.000 2.906 19 T HA 0.424 4.774 4.350 0.001 0.000 0.295 19 T C -0.678 174.342 174.700 0.533 0.000 1.061 19 T CA -0.920 61.429 62.100 0.415 0.000 1.000 19 T CB 2.129 71.137 68.868 0.234 0.000 1.103 19 T HN 0.576 nan 8.240 nan 0.000 0.486 20 E N 1.905 122.374 120.200 0.447 0.000 2.223 20 E HA 0.181 4.532 4.350 0.001 0.000 0.282 20 E C -0.090 176.532 176.600 0.038 0.000 1.046 20 E CA -0.684 55.783 56.400 0.112 0.000 0.857 20 E CB 0.414 30.085 29.700 -0.048 0.000 1.055 20 E HN 0.480 nan 8.360 nan 0.000 0.409 21 N N 3.016 121.700 118.700 -0.026 0.000 2.399 21 N HA -0.041 4.699 4.740 0.001 0.000 0.250 21 N C 0.722 176.196 175.510 -0.059 0.000 1.272 21 N CA 0.077 53.111 53.050 -0.026 0.000 0.928 21 N CB 0.556 39.023 38.487 -0.032 0.000 1.158 21 N HN 0.600 nan 8.380 nan 0.000 0.463 22 E N 0.061 120.239 120.200 -0.037 0.000 2.118 22 E HA -0.219 4.131 4.350 0.001 0.000 0.195 22 E C 0.341 176.902 176.600 -0.065 0.000 0.992 22 E CA 1.319 57.694 56.400 -0.042 0.000 0.804 22 E CB -0.030 29.655 29.700 -0.025 0.000 0.741 22 E HN 0.588 nan 8.360 nan 0.000 0.458 23 D N -1.074 119.281 120.400 -0.075 0.000 2.336 23 D HA 0.017 4.658 4.640 0.001 0.000 0.229 23 D C 1.241 177.457 176.300 -0.139 0.000 1.061 23 D CA 0.768 54.715 54.000 -0.089 0.000 0.875 23 D CB 0.314 41.072 40.800 -0.070 0.000 0.904 23 D HN 0.233 nan 8.370 nan 0.000 0.525 24 G N 0.081 108.768 108.800 -0.189 0.000 2.195 24 G HA2 -0.293 3.667 3.960 0.001 0.000 0.246 24 G HA3 -0.293 3.667 3.960 0.001 0.000 0.246 24 G C 0.464 175.085 174.900 -0.465 0.000 0.984 24 G CA 0.408 45.325 45.100 -0.306 0.000 0.633 24 G HN 0.832 nan 8.290 nan 0.000 0.525 25 S N -0.704 114.796 115.700 -0.334 0.000 2.614 25 S HA 0.585 5.055 4.470 0.001 0.000 0.265 25 S C 0.097 174.494 174.600 -0.339 0.000 1.303 25 S CA -0.310 57.684 58.200 -0.342 0.000 1.000 25 S CB 0.973 64.082 63.200 -0.152 0.000 0.935 25 S HN 0.462 nan 8.310 nan 0.000 0.551 26 W N 1.111 122.331 121.300 -0.132 0.000 2.381 26 W HA 0.463 5.124 4.660 0.001 0.000 0.329 26 W C 0.827 177.333 176.519 -0.021 0.000 1.157 26 W CA -0.726 56.560 57.345 -0.099 0.000 1.240 26 W CB 0.827 30.155 29.460 -0.219 0.000 1.199 26 W HN 0.664 nan 8.180 nan 0.000 0.579 27 N N 1.370 120.264 118.700 0.323 0.000 2.362 27 N HA 0.656 5.396 4.740 0.001 0.000 0.298 27 N C -1.561 174.052 175.510 0.171 0.000 1.048 27 N CA -0.310 52.855 53.050 0.191 0.000 0.858 27 N CB 1.491 40.057 38.487 0.131 0.000 1.218 27 N HN 0.513 nan 8.380 nan 0.000 0.488 28 A N 2.077 124.950 122.820 0.089 0.000 2.343 28 A HA 0.847 5.167 4.320 0.001 0.000 0.316 28 A C -1.154 176.384 177.584 -0.077 0.000 1.104 28 A CA -0.535 51.501 52.037 -0.002 0.000 0.768 28 A CB 1.309 20.270 19.000 -0.066 0.000 1.213 28 A HN 0.762 nan 8.150 nan 0.000 0.456 29 A N 3.054 125.821 122.820 -0.089 0.000 2.589 29 A HA 0.866 5.187 4.320 0.001 0.000 0.296 29 A C -3.326 174.186 177.584 -0.119 0.000 1.062 29 A CA -1.467 50.503 52.037 -0.112 0.000 0.686 29 A CB 1.328 20.291 19.000 -0.062 0.000 1.282 29 A HN 0.490 nan 8.150 nan 0.000 0.404 30 P HA 0.562 nan 4.420 nan 0.000 0.275 30 P C -0.616 176.690 177.300 0.010 0.000 1.227 30 P CA 0.096 63.158 63.100 -0.063 0.000 0.781 30 P CB 0.543 32.273 31.700 0.051 0.000 0.906 31 I N -1.312 119.288 120.570 0.049 0.000 2.994 31 I HA 0.813 4.984 4.170 0.001 0.000 0.306 31 I C -0.539 175.622 176.117 0.074 0.000 1.195 31 I CA -1.339 59.992 61.300 0.052 0.000 1.001 31 I CB 2.436 40.449 38.000 0.023 0.000 1.244 31 I HN 0.310 nan 8.210 nan 0.000 0.437 32 G N 4.612 113.442 108.800 0.050 0.000 2.319 32 G HA2 0.620 4.581 3.960 0.001 0.000 0.308 32 G HA3 0.620 4.581 3.960 0.001 0.000 0.308 32 G C -0.641 174.274 174.900 0.025 0.000 1.117 32 G CA -0.600 44.529 45.100 0.049 0.000 0.903 32 G HN 0.568 nan 8.290 nan 0.000 0.436 33 I N 3.167 123.779 120.570 0.070 0.000 2.325 33 I HA 0.221 4.392 4.170 0.001 0.000 0.291 33 I C 0.012 176.151 176.117 0.036 0.000 1.019 33 I CA -0.386 60.924 61.300 0.017 0.000 1.302 33 I CB 1.342 39.379 38.000 0.062 0.000 1.401 33 I HN 0.240 nan 8.210 nan 0.000 0.485 34 I N 7.308 127.856 120.570 -0.037 0.000 2.371 34 I HA 0.252 4.423 4.170 0.001 0.000 0.290 34 I C -0.331 175.773 176.117 -0.022 0.000 1.028 34 I CA -0.428 60.860 61.300 -0.021 0.000 1.345 34 I CB 1.166 39.136 38.000 -0.050 0.000 1.407 34 I HN 0.201 nan 8.210 nan 0.000 0.501 35 V N 6.609 126.535 119.914 0.020 0.000 2.483 35 V HA 0.214 4.335 4.120 0.001 0.000 0.297 35 V C 0.560 176.669 176.094 0.025 0.000 1.027 35 V CA -0.440 61.875 62.300 0.025 0.000 0.855 35 V CB 1.604 33.473 31.823 0.077 0.000 0.995 35 V HN 0.777 nan 8.190 nan 0.000 0.424 36 E N 1.901 122.110 120.200 0.015 0.000 2.190 36 E HA 0.024 4.374 4.350 0.001 0.000 0.191 36 E C -0.025 176.587 176.600 0.021 0.000 0.978 36 E CA 0.580 56.990 56.400 0.016 0.000 0.839 36 E CB 0.466 30.173 29.700 0.011 0.000 0.787 36 E HN 0.692 nan 8.360 nan 0.000 0.473 37 D N -0.498 119.916 120.400 0.023 0.000 2.479 37 D HA 0.035 4.676 4.640 0.001 0.000 0.246 37 D C 0.326 176.645 176.300 0.032 0.000 1.336 37 D CA -0.223 53.791 54.000 0.024 0.000 0.967 37 D CB 1.286 42.096 40.800 0.017 0.000 1.275 37 D HN -0.079 nan 8.370 nan 0.000 0.577 38 S N 1.455 117.181 115.700 0.043 0.000 2.515 38 S HA -0.122 4.349 4.470 0.001 0.000 0.231 38 S C 1.646 176.269 174.600 0.039 0.000 0.987 38 S CA 0.916 59.152 58.200 0.061 0.000 0.936 38 S CB -0.234 63.016 63.200 0.084 0.000 0.766 38 S HN 0.350 nan 8.310 nan 0.000 0.528 39 S N 1.479 117.192 115.700 0.022 0.000 2.561 39 S HA 0.106 4.576 4.470 0.001 0.000 0.225 39 S C 0.982 175.587 174.600 0.008 0.000 0.977 39 S CA 0.115 58.319 58.200 0.008 0.000 0.926 39 S CB -0.589 62.612 63.200 0.002 0.000 0.769 39 S HN 0.727 nan 8.310 nan 0.000 0.533 40 S N 1.629 117.338 115.700 0.015 0.000 2.713 40 S HA 0.421 4.892 4.470 0.001 0.000 0.277 40 S C 0.122 174.734 174.600 0.021 0.000 1.168 40 S CA -0.115 58.094 58.200 0.015 0.000 0.994 40 S CB 1.044 64.253 63.200 0.016 0.000 1.054 40 S HN 0.397 nan 8.310 nan 0.000 0.555 41 D N -0.581 119.832 120.400 0.022 0.000 2.462 41 D HA 0.161 4.801 4.640 0.001 0.000 0.221 41 D C 0.249 176.581 176.300 0.053 0.000 1.173 41 D CA -0.204 53.814 54.000 0.030 0.000 0.831 41 D CB -0.484 40.326 40.800 0.016 0.000 1.001 41 D HN 0.608 nan 8.370 nan 0.000 0.499 42 T N -2.673 111.906 114.554 0.042 0.000 2.887 42 T HA 0.847 5.198 4.350 0.001 0.000 0.288 42 T C -0.312 174.391 174.700 0.004 0.000 1.021 42 T CA -0.638 61.485 62.100 0.039 0.000 1.000 42 T CB 2.366 71.253 68.868 0.031 0.000 1.034 42 T HN 0.272 nan 8.240 nan 0.000 0.467 43 A N 1.771 124.564 122.820 -0.045 0.000 2.557 43 A HA 0.928 5.249 4.320 0.001 0.000 0.292 43 A C -1.373 176.104 177.584 -0.178 0.000 1.139 43 A CA -1.183 50.779 52.037 -0.126 0.000 0.665 43 A CB 1.510 20.370 19.000 -0.232 0.000 1.285 43 A HN 1.230 nan 8.150 nan 0.000 0.433 44 K N -1.023 119.249 120.400 -0.213 0.000 2.522 44 K HA 0.876 5.197 4.320 0.001 0.000 0.275 44 K C -1.025 175.422 176.600 -0.256 0.000 1.006 44 K CA -0.389 55.730 56.287 -0.281 0.000 0.890 44 K CB 2.169 34.470 32.500 -0.330 0.000 1.475 44 K HN 1.896 nan 8.250 nan 0.000 0.441 45 A N 1.293 123.953 122.820 -0.267 0.000 2.459 45 A HA 0.470 4.790 4.320 0.001 0.000 0.296 45 A C -1.577 175.891 177.584 -0.193 0.000 1.039 45 A CA -0.798 51.123 52.037 -0.193 0.000 0.698 45 A CB 1.705 20.602 19.000 -0.171 0.000 1.261 45 A HN 0.693 nan 8.150 nan 0.000 0.405 46 K N 2.375 122.674 120.400 -0.169 0.000 2.258 46 K HA 0.653 4.973 4.320 0.001 0.000 0.284 46 K C -1.146 175.333 176.600 -0.202 0.000 1.051 46 K CA -0.144 56.026 56.287 -0.195 0.000 0.923 46 K CB 0.412 32.788 32.500 -0.206 0.000 1.046 46 K HN 0.655 nan 8.250 nan 0.000 0.474 47 L N 5.057 126.167 121.223 -0.189 0.000 2.329 47 L HA 0.413 4.753 4.340 0.001 0.000 0.279 47 L C -0.420 176.351 176.870 -0.165 0.000 1.014 47 L CA -1.193 53.572 54.840 -0.123 0.000 0.814 47 L CB 0.966 42.993 42.059 -0.054 0.000 1.257 47 L HN 0.602 nan 8.230 nan 0.000 0.424 48 Y N 0.626 120.907 120.300 -0.032 0.000 2.240 48 Y HA 0.199 4.749 4.550 0.001 0.000 0.341 48 Y C 0.908 176.796 175.900 -0.020 0.000 1.326 48 Y CA -0.304 57.781 58.100 -0.025 0.000 1.569 48 Y CB 0.391 38.834 38.460 -0.028 0.000 1.426 48 Y HN 0.444 nan 8.280 nan 0.000 0.587 49 R N 2.688 123.296 120.500 0.180 0.000 2.459 49 R HA 0.071 4.412 4.340 0.001 0.000 0.301 49 R C -1.347 174.997 176.300 0.073 0.000 1.286 49 R CA 0.012 56.166 56.100 0.091 0.000 1.046 49 R CB -1.271 29.072 30.300 0.071 0.000 1.071 49 R HN 0.841 nan 8.270 nan 0.000 0.512 50 N N 0.794 119.531 118.700 0.061 0.000 2.972 50 N HA 0.137 4.877 4.740 0.001 0.000 0.262 50 N C 0.040 175.570 175.510 0.034 0.000 1.478 50 N CA -1.022 52.053 53.050 0.041 0.000 0.841 50 N CB 0.536 39.047 38.487 0.041 0.000 1.512 50 N HN 0.051 nan 8.380 nan 0.000 0.548 51 R N -0.546 119.972 120.500 0.029 0.000 2.115 51 R HA 0.078 4.419 4.340 0.001 0.000 0.230 51 R C 1.024 177.350 176.300 0.044 0.000 1.111 51 R CA 2.177 58.297 56.100 0.034 0.000 0.976 51 R CB -1.121 29.200 30.300 0.034 0.000 0.870 51 R HN 0.758 nan 8.270 nan 0.000 0.445 52 T N 0.158 114.737 114.554 0.043 0.000 2.684 52 T HA -0.163 4.187 4.350 0.001 0.000 0.267 52 T C 1.770 176.494 174.700 0.041 0.000 1.036 52 T CA 1.706 63.835 62.100 0.049 0.000 1.148 52 T CB -0.263 68.628 68.868 0.038 0.000 0.863 52 T HN 0.300 nan 8.240 nan 0.000 0.436 53 R N 0.625 121.143 120.500 0.031 0.000 2.075 53 R HA -0.002 4.338 4.340 0.001 0.000 0.232 53 R C 2.654 178.968 176.300 0.024 0.000 1.126 53 R CA 1.274 57.386 56.100 0.021 0.000 0.963 53 R CB -0.423 29.887 30.300 0.017 0.000 0.858 53 R HN 0.382 nan 8.270 nan 0.000 0.435 54 A N 1.180 124.017 122.820 0.029 0.000 1.902 54 A HA -0.189 4.131 4.320 0.001 0.000 0.217 54 A C 1.759 179.362 177.584 0.031 0.000 1.181 54 A CA 1.694 53.747 52.037 0.027 0.000 0.623 54 A CB -0.574 18.441 19.000 0.025 0.000 0.818 54 A HN 0.369 nan 8.150 nan 0.000 0.443 55 N N 0.164 118.890 118.700 0.043 0.000 2.142 55 N HA -0.069 4.671 4.740 0.001 0.000 0.186 55 N C 1.649 177.193 175.510 0.057 0.000 1.023 55 N CA 1.280 54.363 53.050 0.056 0.000 0.852 55 N CB -0.498 38.040 38.487 0.085 0.000 0.998 55 N HN 0.501 nan 8.380 nan 0.000 0.424 56 L N 1.185 122.439 121.223 0.051 0.000 2.093 56 L HA -0.099 4.242 4.340 0.001 0.000 0.208 56 L C 2.041 178.930 176.870 0.031 0.000 1.085 56 L CA 0.983 55.848 54.840 0.043 0.000 0.755 56 L CB -0.356 41.719 42.059 0.027 0.000 0.904 56 L HN 0.198 nan 8.230 nan 0.000 0.435 57 E N -0.235 119.980 120.200 0.025 0.000 2.118 57 E HA -0.271 4.080 4.350 0.001 0.000 0.195 57 E C 2.299 178.911 176.600 0.020 0.000 0.992 57 E CA 1.162 57.573 56.400 0.019 0.000 0.804 57 E CB -0.023 29.687 29.700 0.016 0.000 0.741 57 E HN 0.330 nan 8.360 nan 0.000 0.458 58 R N 0.148 120.662 120.500 0.024 0.000 2.066 58 R HA -0.057 4.283 4.340 0.001 0.000 0.224 58 R C 2.406 178.722 176.300 0.026 0.000 1.122 58 R CA 1.592 57.705 56.100 0.021 0.000 0.974 58 R CB 0.077 30.388 30.300 0.019 0.000 0.871 58 R HN 0.167 nan 8.270 nan 0.000 0.435 59 S N -1.701 114.022 115.700 0.038 0.000 2.499 59 S HA 0.138 4.608 4.470 0.001 0.000 0.225 59 S C 1.315 175.942 174.600 0.045 0.000 1.050 59 S CA 0.530 58.758 58.200 0.047 0.000 0.928 59 S CB 0.648 63.892 63.200 0.074 0.000 0.803 59 S HN 0.518 nan 8.310 nan 0.000 0.506 60 G N 0.708 109.533 108.800 0.042 0.000 2.203 60 G HA2 -0.199 3.761 3.960 0.001 0.000 0.263 60 G HA3 -0.199 3.761 3.960 0.001 0.000 0.263 60 G C -0.076 174.842 174.900 0.030 0.000 1.012 60 G CA 0.382 45.502 45.100 0.033 0.000 0.749 60 G HN 0.968 nan 8.290 nan 0.000 0.512 61 V N 0.264 120.206 119.914 0.046 0.000 2.525 61 V HA 0.707 4.828 4.120 0.001 0.000 0.299 61 V C -0.296 175.818 176.094 0.033 0.000 1.034 61 V CA -0.876 61.429 62.300 0.008 0.000 0.863 61 V CB 1.813 33.654 31.823 0.029 0.000 0.999 61 V HN 0.498 nan 8.190 nan 0.000 0.423 62 L N 5.674 126.880 121.223 -0.028 0.000 2.356 62 L HA 0.741 5.081 4.340 0.001 0.000 0.277 62 L C -1.153 175.698 176.870 -0.032 0.000 0.996 62 L CA 0.072 54.949 54.840 0.061 0.000 0.822 62 L CB 1.346 43.459 42.059 0.090 0.000 1.256 62 L HN 0.438 nan 8.230 nan 0.000 0.413 63 F N 3.739 123.768 119.950 0.131 0.000 2.397 63 F HA 0.794 5.322 4.527 0.001 0.000 0.331 63 F C 0.602 176.494 175.800 0.153 0.000 1.090 63 F CA -0.191 57.874 58.000 0.108 0.000 1.065 63 F CB 1.811 40.762 39.000 -0.083 0.000 1.184 63 F HN 0.642 nan 8.300 nan 0.000 0.499 64 A N 2.670 125.733 122.820 0.405 0.000 2.365 64 A HA 0.567 4.887 4.320 0.001 0.000 0.318 64 A C -1.025 176.732 177.584 0.288 0.000 1.091 64 A CA -0.793 51.456 52.037 0.354 0.000 0.763 64 A CB 0.898 20.233 19.000 0.559 0.000 1.248 64 A HN 0.874 nan 8.150 nan 0.000 0.442 65 N N 0.822 119.620 118.700 0.164 0.000 2.392 65 N HA 0.464 5.204 4.740 0.001 0.000 0.283 65 N C -1.212 174.340 175.510 0.070 0.000 1.003 65 N CA -0.528 52.591 53.050 0.115 0.000 0.892 65 N CB 2.069 40.560 38.487 0.008 0.000 1.193 65 N HN 0.362 nan 8.380 nan 0.000 0.487 66 V N 2.078 122.032 119.914 0.068 0.000 2.385 66 V HA 0.343 4.464 4.120 0.001 0.000 0.269 66 V C 0.427 176.544 176.094 0.039 0.000 1.043 66 V CA 0.084 62.386 62.300 0.002 0.000 0.906 66 V CB 0.910 32.686 31.823 -0.079 0.000 0.995 66 V HN 0.669 nan 8.190 nan 0.000 0.467 67 T N 2.289 116.891 114.554 0.080 0.000 2.932 67 T HA 0.385 4.735 4.350 0.001 0.000 0.318 67 T C -0.589 174.240 174.700 0.216 0.000 1.265 67 T CA -0.536 61.632 62.100 0.114 0.000 1.036 67 T CB 1.798 70.706 68.868 0.067 0.000 1.209 67 T HN 0.797 nan 8.240 nan 0.000 0.484 68 D N 1.632 122.124 120.400 0.153 0.000 2.501 68 D HA 0.174 4.815 4.640 0.001 0.000 0.226 68 D C -0.120 176.268 176.300 0.148 0.000 1.198 68 D CA -0.336 53.739 54.000 0.124 0.000 0.830 68 D CB 0.198 41.025 40.800 0.046 0.000 1.014 68 D HN 0.374 nan 8.370 nan 0.000 0.496 69 D N 0.824 121.360 120.400 0.227 0.000 2.365 69 D HA 0.314 4.954 4.640 0.001 0.000 0.237 69 D C 1.280 177.755 176.300 0.291 0.000 1.190 69 D CA -0.283 53.839 54.000 0.203 0.000 0.867 69 D CB 1.479 42.380 40.800 0.169 0.000 1.050 69 D HN 0.091 nan 8.370 nan 0.000 0.491 70 A N 4.241 127.180 122.820 0.198 0.000 1.940 70 A HA -0.204 4.116 4.320 0.001 0.000 0.219 70 A C 1.945 179.659 177.584 0.216 0.000 1.176 70 A CA 0.925 53.072 52.037 0.182 0.000 0.631 70 A CB -0.378 18.690 19.000 0.113 0.000 0.814 70 A HN 0.596 nan 8.150 nan 0.000 0.446 71 L N -0.348 120.999 121.223 0.207 0.000 2.056 71 L HA -0.098 4.242 4.340 0.001 0.000 0.207 71 L C 2.486 179.459 176.870 0.172 0.000 1.078 71 L CA 1.662 56.638 54.840 0.226 0.000 0.749 71 L CB -0.412 41.818 42.059 0.285 0.000 0.901 71 L HN 0.183 nan 8.230 nan 0.000 0.433 72 V N -0.971 119.020 119.914 0.128 0.000 2.343 72 V HA -0.299 3.821 4.120 0.001 0.000 0.247 72 V C 2.288 178.228 176.094 -0.256 0.000 1.051 72 V CA 1.898 64.085 62.300 -0.188 0.000 1.036 72 V CB -0.754 30.963 31.823 -0.177 0.000 0.654 72 V HN 0.298 nan 8.190 nan 0.000 0.451 73 F N 0.666 120.561 119.950 -0.093 0.000 2.134 73 F HA -0.122 4.406 4.527 0.000 0.000 0.299 73 F C 2.432 178.175 175.800 -0.096 0.000 1.097 73 F CA 1.530 59.470 58.000 -0.101 0.000 1.264 73 F CB -0.761 38.195 39.000 -0.074 0.000 1.001 73 F HN 0.088 nan 8.300 nan 0.000 0.479 74 A N -0.277 122.631 122.820 0.147 0.000 1.873 74 A HA -0.111 4.209 4.320 0.001 0.000 0.215 74 A C 2.337 180.003 177.584 0.136 0.000 1.186 74 A CA 1.855 53.975 52.037 0.138 0.000 0.616 74 A CB -1.196 17.883 19.000 0.131 0.000 0.823 74 A HN 0.153 nan 8.150 nan 0.000 0.442 75 V N 0.985 120.911 119.914 0.020 0.000 2.295 75 V HA -0.222 3.899 4.120 0.001 0.000 0.246 75 V C 2.940 178.974 176.094 -0.101 0.000 1.049 75 V CA 2.397 64.675 62.300 -0.037 0.000 1.024 75 V CB -0.864 30.841 31.823 -0.196 0.000 0.648 75 V HN 0.800 nan 8.190 nan 0.000 0.447 76 S N -0.945 114.612 115.700 -0.238 0.000 2.481 76 S HA -0.105 4.366 4.470 0.001 0.000 0.231 76 S C 1.900 176.386 174.600 -0.192 0.000 0.996 76 S CA 1.248 59.301 58.200 -0.245 0.000 0.942 76 S CB -0.260 62.735 63.200 -0.341 0.000 0.768 76 S HN 0.459 nan 8.310 nan 0.000 0.520 77 S N 0.668 116.244 115.700 -0.206 0.000 2.447 77 S HA 0.203 4.673 4.470 0.001 0.000 0.233 77 S C 0.521 174.750 174.600 -0.617 0.000 1.006 77 S CA 0.829 58.771 58.200 -0.429 0.000 0.957 77 S CB -0.317 62.538 63.200 -0.575 0.000 0.773 77 S HN 0.694 nan 8.310 nan 0.000 0.507 78 F N 0.076 119.988 119.950 -0.063 0.000 2.746 78 F HA 0.476 5.003 4.527 0.001 0.000 0.320 78 F C 0.985 176.762 175.800 -0.039 0.000 1.097 78 F CA -0.095 57.878 58.000 -0.044 0.000 1.195 78 F CB 1.048 40.028 39.000 -0.034 0.000 1.056 78 F HN 0.158 nan 8.300 nan 0.000 0.562 79 G N -0.284 108.558 108.800 0.069 0.000 2.356 79 G HA2 0.206 4.167 3.960 0.001 0.000 0.294 79 G HA3 0.206 4.167 3.960 0.001 0.000 0.294 79 G C -1.913 172.971 174.900 -0.028 0.000 1.423 79 G CA -0.898 44.222 45.100 0.035 0.000 0.806 79 G HN -0.143 nan 8.290 nan 0.000 0.527 80 N N -0.866 117.827 118.700 -0.012 0.000 2.467 80 N HA 0.504 5.244 4.740 0.001 0.000 0.262 80 N C 0.320 175.782 175.510 -0.080 0.000 1.234 80 N CA -0.390 52.642 53.050 -0.029 0.000 0.952 80 N CB 0.636 39.140 38.487 0.029 0.000 1.158 80 N HN 0.445 nan 8.380 nan 0.000 0.463 81 L N 1.610 122.750 121.223 -0.139 0.000 2.375 81 L HA 0.318 4.658 4.340 0.001 0.000 0.271 81 L C 0.543 177.497 176.870 0.140 0.000 1.107 81 L CA -0.971 53.703 54.840 -0.276 0.000 0.806 81 L CB 0.688 42.397 42.059 -0.584 0.000 1.146 81 L HN 0.706 nan 8.230 nan 0.000 0.447 82 N N -0.917 118.009 118.700 0.378 0.000 2.458 82 N HA 0.060 4.800 4.740 0.001 0.000 0.271 82 N C 0.206 176.023 175.510 0.511 0.000 1.210 82 N CA -0.693 52.595 53.050 0.395 0.000 0.978 82 N CB 0.577 39.255 38.487 0.319 0.000 1.206 82 N HN 0.522 nan 8.380 nan 0.000 0.536 83 D N -1.082 119.515 120.400 0.330 0.000 2.228 83 D HA -0.178 4.463 4.640 0.001 0.000 0.203 83 D C 0.460 176.965 176.300 0.342 0.000 0.988 83 D CA 1.181 55.362 54.000 0.302 0.000 0.864 83 D CB -0.126 40.751 40.800 0.129 0.000 0.928 83 D HN 0.508 nan 8.370 nan 0.000 0.469 84 D N -0.894 119.653 120.400 0.246 0.000 2.309 84 D HA -0.145 4.495 4.640 0.001 0.000 0.212 84 D C 1.305 177.627 176.300 0.037 0.000 0.968 84 D CA 0.519 54.572 54.000 0.089 0.000 0.882 84 D CB -0.329 40.450 40.800 -0.035 0.000 0.918 84 D HN 0.526 nan 8.370 nan 0.000 0.503 85 W N 0.110 121.452 121.300 0.071 0.000 2.800 85 W HA 0.032 4.693 4.660 0.001 0.000 0.249 85 W C 0.342 176.745 176.519 -0.194 0.000 1.294 85 W CA -0.098 57.191 57.345 -0.094 0.000 1.402 85 W CB -0.275 29.057 29.460 -0.214 0.000 1.126 85 W HN -0.108 nan 8.180 nan 0.000 0.652 86 Y N -0.179 120.216 120.300 0.158 0.000 2.320 86 Y HA 0.405 4.955 4.550 0.001 0.000 0.334 86 Y C 1.217 177.127 175.900 0.016 0.000 1.055 86 Y CA -0.377 57.760 58.100 0.060 0.000 1.143 86 Y CB 1.264 39.747 38.460 0.039 0.000 1.193 86 Y HN -0.144 nan 8.280 nan 0.000 0.477 87 A N 2.064 124.947 122.820 0.106 0.000 2.021 87 A HA 0.093 4.414 4.320 0.001 0.000 0.216 87 A C 0.791 178.400 177.584 0.041 0.000 1.163 87 A CA 0.933 53.002 52.037 0.053 0.000 0.676 87 A CB 0.080 19.093 19.000 0.021 0.000 0.818 87 A HN 0.462 nan 8.150 nan 0.000 0.453 88 S N -1.383 114.341 115.700 0.040 0.000 2.575 88 S HA 0.531 5.002 4.470 0.001 0.000 0.278 88 S C -2.550 172.032 174.600 -0.029 0.000 1.139 88 S CA -1.060 57.123 58.200 -0.028 0.000 0.954 88 S CB 1.981 65.109 63.200 -0.121 0.000 1.054 88 S HN 0.016 nan 8.310 nan 0.000 0.483 89 P HA 0.130 nan 4.420 nan 0.000 0.230 89 P C -0.334 176.991 177.300 0.041 0.000 1.168 89 P CA 0.520 63.629 63.100 0.015 0.000 0.793 89 P CB -0.087 31.627 31.700 0.023 0.000 0.851 90 N N 0.209 118.846 118.700 -0.104 0.000 2.655 90 N HA 0.173 4.913 4.740 0.001 0.000 0.277 90 N C -2.868 172.481 175.510 -0.269 0.000 1.177 90 N CA -1.061 51.895 53.050 -0.157 0.000 0.882 90 N CB 2.044 40.516 38.487 -0.024 0.000 1.481 90 N HN -0.195 nan 8.380 nan 0.000 0.547 91 P HA 0.347 nan 4.420 nan 0.000 0.274 91 P C -2.940 173.858 177.300 -0.837 0.000 1.237 91 P CA -1.097 61.493 63.100 -0.850 0.000 0.793 91 P CB 0.434 31.339 31.700 -1.325 0.000 0.977 92 P HA 0.380 nan 4.420 nan 0.000 0.287 92 P C -0.602 176.438 177.300 -0.433 0.000 1.281 92 P CA 0.023 62.644 63.100 -0.797 0.000 0.781 92 P CB 0.708 31.482 31.700 -1.544 0.000 0.903 93 I N 4.763 125.244 120.570 -0.148 0.000 2.563 93 I HA 0.272 4.442 4.170 0.001 0.000 0.281 93 I C 0.360 176.433 176.117 -0.073 0.000 1.110 93 I CA -0.723 60.496 61.300 -0.135 0.000 1.073 93 I CB 1.416 39.321 38.000 -0.159 0.000 1.215 93 I HN 0.168 nan 8.210 nan 0.000 0.460 94 I N 5.502 125.967 120.570 -0.175 0.000 2.692 94 I HA 0.060 4.230 4.170 0.001 0.000 0.284 94 I C 0.704 176.776 176.117 -0.075 0.000 1.159 94 I CA -0.230 60.918 61.300 -0.253 0.000 1.423 94 I CB 0.374 38.190 38.000 -0.308 0.000 1.380 94 I HN 0.413 nan 8.210 nan 0.000 0.580 95 K N 4.465 124.845 120.400 -0.033 0.000 2.511 95 K HA 0.112 4.433 4.320 0.001 0.000 0.280 95 K C 1.072 177.685 176.600 0.021 0.000 1.008 95 K CA 0.918 57.207 56.287 0.002 0.000 1.050 95 K CB 0.074 32.569 32.500 -0.009 0.000 0.889 95 K HN 0.997 nan 8.250 nan 0.000 0.484 96 G N 1.183 109.998 108.800 0.025 0.000 2.199 96 G HA2 -0.327 3.633 3.960 0.001 0.000 0.254 96 G HA3 -0.327 3.633 3.960 0.001 0.000 0.254 96 G C 0.437 175.364 174.900 0.045 0.000 0.982 96 G CA 0.045 45.168 45.100 0.037 0.000 0.632 96 G HN 0.883 nan 8.290 nan 0.000 0.529 100 W N -0.084 121.237 121.300 0.035 0.000 2.962 100 W HA 0.756 5.416 4.660 0.000 0.000 0.341 100 W C -1.359 175.084 176.519 -0.125 0.000 1.155 100 W CA -1.134 56.211 57.345 -0.000 0.000 1.165 100 W CB 0.941 30.395 29.460 -0.008 0.000 1.435 100 W HN 0.949 nan 8.180 nan 0.000 0.546 101 C N 1.708 121.022 119.300 0.022 0.000 3.090 101 C HA 0.707 5.168 4.460 0.001 0.000 0.305 101 C C -0.289 174.647 174.990 -0.090 0.000 1.292 101 C CA -0.792 57.956 59.018 -0.449 0.000 1.482 101 C CB 2.483 29.876 27.740 -0.579 0.000 1.897 101 C HN 0.746 nan 8.230 nan 0.000 0.469 102 R N 0.931 121.197 120.500 -0.390 0.000 2.534 102 R HA 0.757 5.098 4.340 0.001 0.000 0.301 102 R C -2.003 173.932 176.300 -0.609 0.000 0.961 102 R CA -0.247 55.581 56.100 -0.453 0.000 0.871 102 R CB 0.877 30.984 30.300 -0.322 0.000 1.170 102 R HN 0.655 nan 8.270 nan 0.000 0.446 103 F N 1.974 121.753 119.950 -0.285 0.000 2.532 103 F HA 0.278 4.806 4.527 0.001 0.000 0.321 103 F C 0.076 175.770 175.800 -0.177 0.000 1.089 103 F CA -0.832 57.051 58.000 -0.195 0.000 0.926 103 F CB 1.969 40.876 39.000 -0.157 0.000 1.168 103 F HN 0.491 nan 8.300 nan 0.000 0.459 104 E N 1.559 121.805 120.200 0.076 0.000 2.301 104 E HA 0.740 5.090 4.350 0.001 0.000 0.275 104 E C -1.163 175.473 176.600 0.060 0.000 1.030 104 E CA -1.002 55.421 56.400 0.038 0.000 0.852 104 E CB 1.674 31.385 29.700 0.018 0.000 1.060 104 E HN 0.606 nan 8.360 nan 0.000 0.401 105 A N 2.492 125.333 122.820 0.034 0.000 2.386 105 A HA 0.469 4.789 4.320 0.001 0.000 0.311 105 A C -0.771 176.831 177.584 0.030 0.000 1.068 105 A CA -0.707 51.343 52.037 0.021 0.000 0.743 105 A CB 1.629 20.629 19.000 -0.001 0.000 1.258 105 A HN 0.816 nan 8.150 nan 0.000 0.429 109 S N 0.864 116.582 115.700 0.029 0.000 3.559 109 S HA -0.234 4.236 4.470 0.001 0.000 0.369 109 S C 1.120 175.711 174.600 -0.015 0.000 0.987 109 S CA 1.537 59.742 58.200 0.008 0.000 1.187 109 S CB -1.065 62.143 63.200 0.014 0.000 0.914 109 S HN 1.292 nan 8.310 nan 0.000 0.480 110 G N -2.021 106.765 108.800 -0.024 0.000 2.179 110 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 110 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 110 G C 0.078 174.922 174.900 -0.094 0.000 0.977 110 G CA 0.057 45.121 45.100 -0.060 0.000 0.641 110 G HN 1.260 nan 8.290 nan 0.000 0.533 111 V N 0.935 120.796 119.914 -0.088 0.000 2.398 111 V HA 0.772 4.893 4.120 0.001 0.000 0.286 111 V C 0.642 176.610 176.094 -0.209 0.000 1.026 111 V CA -0.364 61.819 62.300 -0.195 0.000 0.868 111 V CB 1.661 33.316 31.823 -0.279 0.000 0.982 111 V HN 1.080 nan 8.190 nan 0.000 0.443 112 A N 4.607 127.284 122.820 -0.238 0.000 2.310 112 A HA 0.462 4.782 4.320 0.001 0.000 0.300 112 A C -0.002 177.400 177.584 -0.304 0.000 1.269 112 A CA -0.352 51.575 52.037 -0.185 0.000 0.909 112 A CB -0.265 18.647 19.000 -0.147 0.000 1.144 112 A HN 0.880 nan 8.150 nan 0.000 0.540 113 H N 3.244 122.266 119.070 -0.080 0.000 2.652 113 H HA 0.363 4.920 4.556 0.001 0.000 0.298 113 H C -0.604 174.676 175.328 -0.081 0.000 1.076 113 H CA 0.188 56.189 56.048 -0.078 0.000 1.360 113 H CB 0.893 30.625 29.762 -0.051 0.000 1.421 113 H HN 0.526 nan 8.280 nan 0.000 0.464 114 L N 3.081 124.275 121.223 -0.049 0.000 2.334 114 L HA 0.442 4.782 4.340 0.001 0.000 0.276 114 L C 0.149 177.064 176.870 0.075 0.000 1.014 114 L CA -0.704 54.096 54.840 -0.066 0.000 0.815 114 L CB 1.889 43.688 42.059 -0.434 0.000 1.268 114 L HN 0.338 nan 8.230 nan 0.000 0.428 115 K N 2.658 123.162 120.400 0.173 0.000 2.463 115 K HA 0.426 4.746 4.320 0.001 0.000 0.255 115 K C -1.169 175.534 176.600 0.171 0.000 0.942 115 K CA -0.805 55.572 56.287 0.150 0.000 0.814 115 K CB 1.696 34.236 32.500 0.066 0.000 1.122 115 K HN 0.385 nan 8.250 nan 0.000 0.425 116 L N 4.634 125.909 121.223 0.087 0.000 2.462 116 L HA 0.178 4.518 4.340 0.001 0.000 0.272 116 L C 0.717 177.467 176.870 -0.199 0.000 1.166 116 L CA 1.148 55.831 54.840 -0.260 0.000 0.880 116 L CB 0.899 42.809 42.059 -0.248 0.000 1.142 116 L HN 0.920 nan 8.230 nan 0.000 0.473 117 T N -0.404 113.985 114.554 -0.275 0.000 2.958 117 T HA 0.355 4.706 4.350 0.001 0.000 0.256 117 T C 0.182 174.785 174.700 -0.161 0.000 0.983 117 T CA 0.020 62.026 62.100 -0.156 0.000 0.924 117 T CB 0.120 68.928 68.868 -0.100 0.000 1.136 117 T HN 0.569 nan 8.240 nan 0.000 0.506 118 D N -1.175 119.048 120.400 -0.294 0.000 2.710 118 D HA 0.620 5.260 4.640 0.001 0.000 0.276 118 D C -0.733 175.101 176.300 -0.777 0.000 1.267 118 D CA 0.666 54.488 54.000 -0.298 0.000 0.772 118 D CB 1.481 42.275 40.800 -0.010 0.000 1.299 118 D HN 0.559 nan 8.370 nan 0.000 0.421 119 G N 0.455 108.599 108.800 -1.094 0.000 2.339 119 G HA2 0.483 4.444 3.960 0.001 0.000 0.302 119 G HA3 0.483 4.444 3.960 0.001 0.000 0.302 119 G C -1.746 172.352 174.900 -1.338 0.000 1.425 119 G CA -0.544 43.325 45.100 -2.051 0.000 0.899 119 G HN 0.518 nan 8.290 nan 0.000 0.619 120 E N -0.878 118.528 120.200 -1.323 0.000 2.375 120 E HA 0.489 4.839 4.350 0.001 0.000 0.280 120 E C -0.764 175.772 176.600 -0.107 0.000 0.972 120 E CA -0.872 55.349 56.400 -0.299 0.000 0.782 120 E CB 2.086 31.741 29.700 -0.074 0.000 1.229 120 E HN 0.527 nan 8.360 nan 0.000 0.439 121 I N 5.015 125.648 120.570 0.104 0.000 2.496 121 I HA 0.034 4.204 4.170 0.001 0.000 0.285 121 I C 0.768 176.948 176.117 0.104 0.000 1.080 121 I CA -0.175 61.183 61.300 0.096 0.000 1.404 121 I CB 0.550 38.586 38.000 0.059 0.000 1.403 121 I HN 0.618 nan 8.210 nan 0.000 0.539 122 I N 3.922 124.568 120.570 0.125 0.000 2.729 122 I HA 0.139 4.310 4.170 0.001 0.000 0.256 122 I C 0.799 176.970 176.117 0.090 0.000 1.115 122 I CA 1.056 62.438 61.300 0.138 0.000 1.446 122 I CB -0.320 37.784 38.000 0.174 0.000 1.176 122 I HN 0.619 nan 8.210 nan 0.000 0.446 123 E N 1.493 121.738 120.200 0.074 0.000 2.334 123 E HA 0.230 4.580 4.350 0.001 0.000 0.280 123 E C -0.983 175.642 176.600 0.041 0.000 0.899 123 E CA -0.436 55.995 56.400 0.053 0.000 0.813 123 E CB 1.483 31.213 29.700 0.050 0.000 1.318 123 E HN 0.039 nan 8.360 nan 0.000 0.399 124 K N 3.223 123.641 120.400 0.030 0.000 2.185 124 K HA 0.467 4.788 4.320 0.001 0.000 0.271 124 K C 0.062 176.673 176.600 0.019 0.000 1.013 124 K CA -0.349 55.950 56.287 0.020 0.000 0.943 124 K CB 1.195 33.702 32.500 0.012 0.000 0.998 124 K HN 0.383 nan 8.250 nan 0.000 0.468 125 R N 0.520 121.029 120.500 0.015 0.000 2.817 125 R HA 0.529 4.869 4.340 0.001 0.000 0.268 125 R C -1.330 174.976 176.300 0.010 0.000 1.027 125 R CA -1.026 55.082 56.100 0.014 0.000 0.928 125 R CB 1.984 32.295 30.300 0.019 0.000 1.228 125 R HN 0.246 nan 8.270 nan 0.000 0.469 126 V N 1.547 121.467 119.914 0.009 0.000 2.483 126 V HA 0.529 4.650 4.120 0.001 0.000 0.297 126 V C -0.511 175.588 176.094 0.008 0.000 1.027 126 V CA -0.697 61.607 62.300 0.007 0.000 0.855 126 V CB 1.745 33.572 31.823 0.006 0.000 0.995 126 V HN 0.608 nan 8.190 nan 0.000 0.424 127 R N 3.303 123.806 120.500 0.006 0.000 2.564 127 R HA 0.752 5.092 4.340 0.001 0.000 0.284 127 R C -0.304 175.999 176.300 0.004 0.000 1.031 127 R CA -0.413 55.691 56.100 0.007 0.000 0.904 127 R CB 1.935 32.240 30.300 0.010 0.000 1.199 127 R HN 0.850 nan 8.270 nan 0.000 0.443 128 A N 4.979 127.802 122.820 0.004 0.000 2.483 128 A HA 0.196 4.517 4.320 0.001 0.000 0.238 128 A C 0.584 178.169 177.584 0.003 0.000 1.070 128 A CA -0.290 51.748 52.037 0.003 0.000 0.770 128 A CB 0.155 19.157 19.000 0.003 0.000 1.008 128 A HN 0.645 nan 8.150 nan 0.000 0.497 129 I N 2.450 123.021 120.570 0.002 0.000 2.906 129 I HA -0.095 4.075 4.170 0.001 0.000 0.302 129 I C 0.572 176.691 176.117 0.003 0.000 1.220 129 I CA 1.005 62.306 61.300 0.001 0.000 1.441 129 I CB -0.584 37.417 38.000 0.003 0.000 1.336 129 I HN 0.691 nan 8.210 nan 0.000 0.565 130 N N 6.810 125.512 118.700 0.003 0.000 2.461 130 N HA 0.231 4.972 4.740 0.001 0.000 0.284 130 N C 0.644 176.160 175.510 0.010 0.000 1.049 130 N CA -0.562 52.491 53.050 0.006 0.000 0.889 130 N CB 1.370 39.862 38.487 0.007 0.000 1.365 130 N HN 0.460 nan 8.380 nan 0.000 0.499 131 R N 1.646 122.154 120.500 0.014 0.000 2.235 131 R HA 0.002 4.342 4.340 0.001 0.000 0.213 131 R C 1.831 178.152 176.300 0.036 0.000 1.059 131 R CA 1.218 57.334 56.100 0.028 0.000 0.997 131 R CB 0.051 30.367 30.300 0.028 0.000 0.884 131 R HN 0.574 nan 8.270 nan 0.000 0.462 132 G N 1.421 110.235 108.800 0.023 0.000 2.402 132 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 132 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 132 G C 1.301 176.234 174.900 0.055 0.000 1.162 132 G CA 0.244 45.365 45.100 0.035 0.000 0.777 132 G HN 0.166 nan 8.290 nan 0.000 0.539 133 L N 1.393 122.633 121.223 0.028 0.000 2.017 133 L HA -0.012 4.329 4.340 0.001 0.000 0.208 133 L C 2.896 179.749 176.870 -0.028 0.000 1.073 133 L CA 2.376 57.218 54.840 0.003 0.000 0.745 133 L CB -0.817 41.233 42.059 -0.015 0.000 0.894 133 L HN 0.179 nan 8.230 nan 0.000 0.432 134 S N -0.009 115.680 115.700 -0.019 0.000 2.370 134 S HA -0.212 4.258 4.470 0.001 0.000 0.226 134 S C 2.081 176.648 174.600 -0.056 0.000 1.033 134 S CA 1.266 59.443 58.200 -0.038 0.000 1.011 134 S CB -0.724 62.484 63.200 0.013 0.000 0.852 134 S HN 0.687 nan 8.310 nan 0.000 0.457 135 A N 0.989 123.834 122.820 0.042 0.000 1.930 135 A HA 0.003 4.324 4.320 0.001 0.000 0.217 135 A C 2.339 180.006 177.584 0.139 0.000 1.175 135 A CA 1.265 53.371 52.037 0.116 0.000 0.627 135 A CB -0.796 18.366 19.000 0.270 0.000 0.815 135 A HN 0.339 nan 8.150 nan 0.000 0.443 136 V N 0.729 120.736 119.914 0.155 0.000 2.295 136 V HA -0.257 3.864 4.120 0.001 0.000 0.246 136 V C 2.452 178.484 176.094 -0.104 0.000 1.049 136 V CA 1.824 64.179 62.300 0.092 0.000 1.024 136 V CB -0.652 31.224 31.823 0.089 0.000 0.648 136 V HN 0.515 nan 8.190 nan 0.000 0.447 137 I N -0.134 120.336 120.570 -0.166 0.000 2.179 137 I HA -0.156 4.015 4.170 0.001 0.000 0.242 137 I C 2.641 178.587 176.117 -0.284 0.000 1.088 137 I CA 1.506 62.652 61.300 -0.256 0.000 1.357 137 I CB -1.265 36.551 38.000 -0.307 0.000 1.051 137 I HN 0.366 nan 8.210 nan 0.000 0.409 138 E N 1.066 121.051 120.200 -0.358 0.000 2.077 138 E HA -0.143 4.207 4.350 0.001 0.000 0.193 138 E C 2.340 178.675 176.600 -0.442 0.000 0.989 138 E CA 1.469 57.556 56.400 -0.523 0.000 0.800 138 E CB -0.352 28.770 29.700 -0.964 0.000 0.746 138 E HN 0.461 nan 8.360 nan 0.000 0.452 139 A N 1.121 123.780 122.820 -0.268 0.000 1.933 139 A HA -0.139 4.181 4.320 0.001 0.000 0.218 139 A C 2.402 179.901 177.584 -0.141 0.000 1.175 139 A CA 1.067 53.064 52.037 -0.067 0.000 0.628 139 A CB -0.699 18.216 19.000 -0.141 0.000 0.814 139 A HN 0.192 nan 8.150 nan 0.000 0.444 140 L N -0.638 120.470 121.223 -0.191 0.000 2.083 140 L HA -0.176 4.164 4.340 0.001 0.000 0.209 140 L C 2.531 179.295 176.870 -0.177 0.000 1.083 140 L CA 1.073 55.824 54.840 -0.148 0.000 0.752 140 L CB -0.561 41.413 42.059 -0.142 0.000 0.899 140 L HN 0.257 nan 8.230 nan 0.000 0.433 141 V N -0.677 119.072 119.914 -0.274 0.000 2.287 141 V HA -0.316 3.805 4.120 0.001 0.000 0.248 141 V C 2.517 178.461 176.094 -0.249 0.000 1.053 141 V CA 1.786 63.897 62.300 -0.315 0.000 1.027 141 V CB -0.779 30.771 31.823 -0.454 0.000 0.646 141 V HN 0.472 nan 8.190 nan 0.000 0.447 142 H N 0.063 119.129 119.070 -0.006 0.000 2.395 142 H HA 0.083 4.640 4.556 0.001 0.000 0.299 142 H C 2.355 177.726 175.328 0.070 0.000 1.070 142 H CA 1.494 57.569 56.048 0.045 0.000 1.356 142 H CB -0.525 29.284 29.762 0.079 0.000 1.401 142 H HN 0.466 nan 8.280 nan 0.000 0.524 143 A N 1.043 123.945 122.820 0.137 0.000 1.930 143 A HA -0.152 4.168 4.320 0.001 0.000 0.217 143 A C 2.650 180.372 177.584 0.230 0.000 1.175 143 A CA 2.171 54.310 52.037 0.170 0.000 0.627 143 A CB -0.876 18.228 19.000 0.174 0.000 0.815 143 A HN 0.571 nan 8.150 nan 0.000 0.443 144 T N -2.230 112.368 114.554 0.074 0.000 2.867 144 T HA -0.138 4.212 4.350 0.001 0.000 0.268 144 T C 1.949 176.646 174.700 -0.005 0.000 1.057 144 T CA 1.436 63.515 62.100 -0.034 0.000 1.136 144 T CB -0.228 68.503 68.868 -0.228 0.000 0.874 144 T HN 0.362 nan 8.240 nan 0.000 0.466 145 R N 0.292 120.811 120.500 0.032 0.000 2.066 145 R HA -0.004 4.337 4.340 0.001 0.000 0.232 145 R C 2.142 178.507 176.300 0.108 0.000 1.131 145 R CA 1.361 57.490 56.100 0.049 0.000 0.955 145 R CB -1.474 28.878 30.300 0.086 0.000 0.851 145 R HN 0.546 nan 8.270 nan 0.000 0.432 146 Y N 0.705 121.031 120.300 0.043 0.000 2.102 146 Y HA -0.273 4.278 4.550 0.001 0.000 0.280 146 Y C 1.925 177.846 175.900 0.034 0.000 1.178 146 Y CA 2.447 60.572 58.100 0.042 0.000 1.146 146 Y CB -0.310 38.182 38.460 0.053 0.000 0.968 146 Y HN 0.038 nan 8.280 nan 0.000 0.504 147 V N -1.842 118.181 119.914 0.182 0.000 3.141 147 V HA 0.079 4.199 4.120 0.001 0.000 0.265 147 V C 1.866 177.959 176.094 -0.002 0.000 1.126 147 V CA 1.363 63.715 62.300 0.085 0.000 1.141 147 V CB -1.197 30.744 31.823 0.196 0.000 0.743 147 V HN 0.442 nan 8.190 nan 0.000 0.492 148 A N 0.888 123.699 122.820 -0.015 0.000 2.308 148 A HA 0.582 4.902 4.320 0.001 0.000 0.217 148 A C 0.954 178.510 177.584 -0.047 0.000 1.216 148 A CA 0.448 52.464 52.037 -0.035 0.000 0.864 148 A CB -0.337 18.631 19.000 -0.053 0.000 0.902 148 A HN 0.848 nan 8.150 nan 0.000 0.499 149 I N -5.513 115.011 120.570 -0.077 0.000 2.740 149 I HA 0.543 4.714 4.170 0.001 0.000 0.303 149 I C 0.190 176.236 176.117 -0.118 0.000 1.044 149 I CA -0.912 60.340 61.300 -0.079 0.000 1.064 149 I CB 2.083 40.048 38.000 -0.059 0.000 1.249 149 I HN -0.146 nan 8.210 nan 0.000 0.433 150 K N 1.392 121.742 120.400 -0.084 0.000 2.370 150 K HA 0.141 4.461 4.320 0.001 0.000 0.194 150 K C 0.814 177.367 176.600 -0.078 0.000 1.070 150 K CA 0.159 56.396 56.287 -0.084 0.000 0.998 150 K CB 0.556 33.026 32.500 -0.051 0.000 0.911 150 K HN 0.693 nan 8.250 nan 0.000 0.533 151 S N 2.180 117.843 115.700 -0.062 0.000 2.555 151 S HA -0.063 4.407 4.470 0.001 0.000 0.293 151 S C 0.507 175.076 174.600 -0.051 0.000 1.248 151 S CA -0.285 57.889 58.200 -0.043 0.000 1.096 151 S CB 0.235 63.419 63.200 -0.027 0.000 0.881 151 S HN 0.086 nan 8.310 nan 0.000 0.498 152 D N 4.438 124.816 120.400 -0.036 0.000 2.144 152 D HA -0.087 4.554 4.640 0.001 0.000 0.199 152 D C 1.742 178.041 176.300 -0.002 0.000 0.984 152 D CA 1.461 55.447 54.000 -0.024 0.000 0.834 152 D CB 0.013 40.807 40.800 -0.010 0.000 0.955 152 D HN 0.791 nan 8.370 nan 0.000 0.465 153 E N 0.245 120.445 120.200 -0.000 0.000 2.072 153 E HA -0.069 4.282 4.350 0.001 0.000 0.190 153 E C 2.229 178.838 176.600 0.015 0.000 0.982 153 E CA 0.521 56.927 56.400 0.010 0.000 0.803 153 E CB 0.079 29.783 29.700 0.006 0.000 0.755 153 E HN 0.219 nan 8.360 nan 0.000 0.453 154 R N 0.604 121.108 120.500 0.007 0.000 2.075 154 R HA -0.035 4.306 4.340 0.001 0.000 0.232 154 R C 2.397 178.721 176.300 0.040 0.000 1.126 154 R CA 0.938 57.048 56.100 0.017 0.000 0.963 154 R CB -0.160 30.144 30.300 0.006 0.000 0.858 154 R HN 0.037 nan 8.270 nan 0.000 0.435 155 R N 0.758 121.265 120.500 0.011 0.000 2.081 155 R HA -0.112 4.228 4.340 0.001 0.000 0.235 155 R C 2.285 178.713 176.300 0.213 0.000 1.131 155 R CA 1.275 57.405 56.100 0.050 0.000 0.960 155 R CB -0.152 30.031 30.300 -0.194 0.000 0.856 155 R HN 0.121 nan 8.270 nan 0.000 0.436 156 K N 1.049 121.517 120.400 0.113 0.000 2.032 156 K HA -0.247 4.074 4.320 0.001 0.000 0.209 156 K C 2.018 178.658 176.600 0.067 0.000 1.048 156 K CA 1.814 58.159 56.287 0.096 0.000 0.927 156 K CB -0.019 32.517 32.500 0.060 0.000 0.712 156 K HN 0.166 nan 8.250 nan 0.000 0.441 157 E N 0.485 120.714 120.200 0.049 0.000 2.077 157 E HA -0.197 4.153 4.350 0.001 0.000 0.193 157 E C 2.101 178.702 176.600 0.002 0.000 0.989 157 E CA 1.094 57.504 56.400 0.015 0.000 0.800 157 E CB -0.031 29.673 29.700 0.008 0.000 0.746 157 E HN 0.317 nan 8.360 nan 0.000 0.452 158 L N 0.401 121.660 121.223 0.061 0.000 2.093 158 L HA -0.157 4.184 4.340 0.001 0.000 0.208 158 L C 2.572 179.430 176.870 -0.021 0.000 1.085 158 L CA 0.341 55.217 54.840 0.060 0.000 0.755 158 L CB -0.267 41.930 42.059 0.229 0.000 0.904 158 L HN 0.259 nan 8.230 nan 0.000 0.435 159 L N -0.138 121.062 121.223 -0.038 0.000 2.141 159 L HA -0.161 4.180 4.340 0.001 0.000 0.209 159 L C 2.334 179.005 176.870 -0.332 0.000 1.094 159 L CA 1.657 56.318 54.840 -0.299 0.000 0.763 159 L CB -0.395 41.519 42.059 -0.242 0.000 0.908 159 L HN 0.199 nan 8.230 nan 0.000 0.437 160 E N -0.801 119.329 120.200 -0.116 0.000 2.077 160 E HA -0.228 4.122 4.350 0.001 0.000 0.193 160 E C 2.276 178.880 176.600 0.006 0.000 0.989 160 E CA 1.231 57.622 56.400 -0.015 0.000 0.800 160 E CB -0.097 29.607 29.700 0.006 0.000 0.746 160 E HN 0.468 nan 8.360 nan 0.000 0.452 161 R N 0.349 120.820 120.500 -0.049 0.000 2.073 161 R HA -0.108 4.233 4.340 0.001 0.000 0.234 161 R C 2.460 178.887 176.300 0.211 0.000 1.134 161 R CA 1.179 57.264 56.100 -0.025 0.000 0.952 161 R CB -0.397 29.749 30.300 -0.256 0.000 0.850 161 R HN 0.207 nan 8.270 nan 0.000 0.433 162 I N -0.249 120.414 120.570 0.154 0.000 2.163 162 I HA -0.314 3.857 4.170 0.001 0.000 0.243 162 I C 2.079 178.408 176.117 0.353 0.000 1.085 162 I CA 1.641 63.110 61.300 0.281 0.000 1.347 162 I CB -0.458 37.565 38.000 0.038 0.000 1.044 162 I HN 0.300 nan 8.210 nan 0.000 0.408 163 H N -1.234 117.939 119.070 0.173 0.000 2.387 163 H HA -0.251 4.306 4.556 0.001 0.000 0.299 163 H C 2.143 177.501 175.328 0.049 0.000 1.090 163 H CA 1.656 57.761 56.048 0.096 0.000 1.332 163 H CB -0.116 29.677 29.762 0.052 0.000 1.386 163 H HN 0.348 nan 8.280 nan 0.000 0.516 164 Y N 0.684 121.013 120.300 0.049 0.000 2.145 164 Y HA -0.344 4.207 4.550 0.001 0.000 0.286 164 Y C 1.735 177.528 175.900 -0.177 0.000 1.145 164 Y CA 1.487 59.506 58.100 -0.134 0.000 1.148 164 Y CB -0.555 37.730 38.460 -0.292 0.000 0.981 164 Y HN 0.132 nan 8.280 nan 0.000 0.507 165 Y N 0.099 120.478 120.300 0.132 0.000 2.293 165 Y HA -0.133 4.418 4.550 0.001 0.000 0.291 165 Y C 2.773 178.537 175.900 -0.226 0.000 1.137 165 Y CA 1.584 59.710 58.100 0.045 0.000 1.202 165 Y CB -0.646 38.022 38.460 0.346 0.000 0.990 165 Y HN 0.078 nan 8.280 nan 0.000 0.537 166 R N 0.706 121.082 120.500 -0.207 0.000 2.091 166 R HA -0.194 4.146 4.340 0.001 0.000 0.238 166 R C 1.879 177.900 176.300 -0.466 0.000 1.136 166 R CA 1.842 57.464 56.100 -0.797 0.000 0.959 166 R CB -0.118 29.936 30.300 -0.409 0.000 0.856 166 R HN 0.430 nan 8.270 nan 0.000 0.437 167 E N 0.109 120.129 120.200 -0.298 0.000 2.077 167 E HA -0.198 4.153 4.350 0.001 0.000 0.193 167 E C 2.032 178.476 176.600 -0.260 0.000 0.989 167 E CA 1.448 57.694 56.400 -0.256 0.000 0.800 167 E CB -0.100 29.457 29.700 -0.238 0.000 0.746 167 E HN 0.413 nan 8.360 nan 0.000 0.452 168 I N 0.664 121.054 120.570 -0.300 0.000 2.226 168 I HA -0.255 3.916 4.170 0.001 0.000 0.245 168 I C 2.325 178.355 176.117 -0.146 0.000 1.100 168 I CA 0.827 62.003 61.300 -0.207 0.000 1.374 168 I CB -0.213 37.689 38.000 -0.162 0.000 1.057 168 I HN -0.008 nan 8.210 nan 0.000 0.413 169 V N 0.240 120.037 119.914 -0.195 0.000 2.407 169 V HA -0.244 3.876 4.120 0.001 0.000 0.248 169 V C 2.470 178.476 176.094 -0.147 0.000 1.055 169 V CA 1.507 63.711 62.300 -0.160 0.000 1.049 169 V CB -0.676 30.992 31.823 -0.259 0.000 0.662 169 V HN 0.441 nan 8.190 nan 0.000 0.455 170 Q N 0.121 119.803 119.800 -0.196 0.000 2.119 170 Q HA -0.179 4.162 4.340 0.001 0.000 0.201 170 Q C 2.267 178.211 176.000 -0.094 0.000 0.972 170 Q CA 1.595 57.316 55.803 -0.135 0.000 0.847 170 Q CB -0.281 28.368 28.738 -0.148 0.000 0.903 170 Q HN 0.687 nan 8.270 nan 0.000 0.433 171 K N -0.462 119.877 120.400 -0.101 0.000 2.076 171 K HA -0.034 4.286 4.320 0.001 0.000 0.204 171 K C 1.671 178.239 176.600 -0.054 0.000 1.051 171 K CA 1.256 57.498 56.287 -0.075 0.000 0.949 171 K CB 0.196 32.646 32.500 -0.084 0.000 0.726 171 K HN 0.165 nan 8.250 nan 0.000 0.443 172 C N 0.263 119.531 119.300 -0.053 0.000 2.820 172 C HA 0.334 4.795 4.460 0.001 0.000 0.323 172 C C 1.308 176.288 174.990 -0.016 0.000 1.279 172 C CA -0.418 58.582 59.018 -0.030 0.000 1.790 172 C CB 0.004 27.729 27.740 -0.025 0.000 2.328 172 C HN 0.546 nan 8.230 nan 0.000 0.579 173 G N 1.513 110.302 108.800 -0.018 0.000 2.569 173 G HA2 0.409 4.370 3.960 0.001 0.000 0.249 173 G HA3 0.409 4.370 3.960 0.001 0.000 0.249 173 G C 0.278 175.182 174.900 0.007 0.000 1.216 173 G CA 0.363 45.465 45.100 0.004 0.000 0.845 173 G HN 0.540 nan 8.290 nan 0.000 0.568 174 S N 0.081 115.792 115.700 0.019 0.000 2.634 174 S HA 0.174 4.645 4.470 0.001 0.000 0.261 174 S C 1.142 175.759 174.600 0.027 0.000 1.271 174 S CA -0.231 57.981 58.200 0.019 0.000 0.985 174 S CB 1.234 64.448 63.200 0.023 0.000 0.968 174 S HN 0.578 nan 8.310 nan 0.000 0.568 175 E N 0.666 120.881 120.200 0.024 0.000 2.160 175 E HA -0.178 4.172 4.350 0.001 0.000 0.195 175 E C 2.037 178.665 176.600 0.047 0.000 0.991 175 E CA 1.039 57.456 56.400 0.029 0.000 0.810 175 E CB -0.348 29.365 29.700 0.022 0.000 0.742 175 E HN 0.741 nan 8.360 nan 0.000 0.466 176 R N 0.884 121.414 120.500 0.050 0.000 2.081 176 R HA -0.151 4.189 4.340 0.001 0.000 0.235 176 R C 1.954 178.310 176.300 0.092 0.000 1.131 176 R CA 1.451 57.593 56.100 0.069 0.000 0.960 176 R CB 0.108 30.448 30.300 0.066 0.000 0.856 176 R HN 0.002 nan 8.270 nan 0.000 0.436 177 E N 0.113 120.365 120.200 0.086 0.000 2.106 177 E HA -0.123 4.228 4.350 0.001 0.000 0.192 177 E C 1.767 178.457 176.600 0.149 0.000 0.984 177 E CA 1.280 57.749 56.400 0.114 0.000 0.806 177 E CB 0.133 29.887 29.700 0.091 0.000 0.750 177 E HN 0.262 nan 8.360 nan 0.000 0.458 178 K N 0.153 120.614 120.400 0.103 0.000 2.057 178 K HA -0.132 4.189 4.320 0.001 0.000 0.207 178 K C 2.257 178.938 176.600 0.136 0.000 1.049 178 K CA 1.140 57.489 56.287 0.102 0.000 0.931 178 K CB -0.094 32.432 32.500 0.044 0.000 0.714 178 K HN -0.028 nan 8.250 nan 0.000 0.440 179 R N 0.898 121.464 120.500 0.111 0.000 2.073 179 R HA -0.134 4.206 4.340 0.001 0.000 0.234 179 R C 2.239 178.618 176.300 0.133 0.000 1.134 179 R CA 1.464 57.629 56.100 0.107 0.000 0.952 179 R CB -0.242 30.111 30.300 0.089 0.000 0.850 179 R HN 0.194 nan 8.270 nan 0.000 0.433 180 A N 0.059 122.969 122.820 0.149 0.000 1.902 180 A HA -0.188 4.132 4.320 0.001 0.000 0.217 180 A C 2.048 179.713 177.584 0.136 0.000 1.181 180 A CA 1.299 53.423 52.037 0.145 0.000 0.623 180 A CB -0.791 18.297 19.000 0.146 0.000 0.818 180 A HN 0.499 nan 8.150 nan 0.000 0.443 181 F N 0.131 120.118 119.950 0.062 0.000 2.186 181 F HA -0.120 4.408 4.527 0.001 0.000 0.299 181 F C 2.326 178.150 175.800 0.040 0.000 1.090 181 F CA 1.773 59.806 58.000 0.055 0.000 1.307 181 F CB 0.101 39.131 39.000 0.050 0.000 1.019 181 F HN 0.282 nan 8.300 nan 0.000 0.489 182 E N 0.845 121.192 120.200 0.245 0.000 2.153 182 E HA -0.183 4.167 4.350 0.001 0.000 0.194 182 E C 2.020 178.653 176.600 0.055 0.000 0.988 182 E CA 1.375 57.864 56.400 0.148 0.000 0.811 182 E CB -0.484 29.281 29.700 0.108 0.000 0.746 182 E HN 0.521 nan 8.360 nan 0.000 0.466 183 I N 0.369 120.961 120.570 0.038 0.000 2.163 183 I HA -0.227 3.944 4.170 0.001 0.000 0.243 183 I C 1.333 177.366 176.117 -0.141 0.000 1.085 183 I CA 0.473 61.761 61.300 -0.021 0.000 1.347 183 I CB -0.271 37.752 38.000 0.037 0.000 1.044 183 I HN 0.053 nan 8.210 nan 0.000 0.408 187 K N 1.415 121.626 120.400 -0.316 0.000 2.147 187 K HA -0.035 4.286 4.320 0.001 0.000 0.205 187 K C 2.153 178.556 176.600 -0.328 0.000 1.049 187 K CA 1.401 57.401 56.287 -0.479 0.000 0.936 187 K CB -0.021 31.766 32.500 -1.189 0.000 0.722 187 K HN 0.437 nan 8.250 nan 0.000 0.446 188 I N -3.330 117.095 120.570 -0.240 0.000 3.684 188 I HA 0.227 4.398 4.170 0.001 0.000 0.304 188 I C 0.795 176.949 176.117 0.063 0.000 1.278 188 I CA 0.594 61.877 61.300 -0.028 0.000 1.272 188 I CB 0.020 37.993 38.000 -0.046 0.000 1.029 188 I HN 0.130 nan 8.210 nan 0.000 0.458 189 G N 0.964 109.763 108.800 -0.000 0.000 2.130 189 G HA2 -0.174 3.786 3.960 0.001 0.000 0.216 189 G HA3 -0.174 3.786 3.960 0.001 0.000 0.216 189 G C -0.170 174.757 174.900 0.044 0.000 0.999 189 G CA -0.056 45.064 45.100 0.034 0.000 0.686 189 G HN 0.480 nan 8.290 nan 0.000 0.515 190 E N 0.000 120.213 120.200 0.021 0.000 2.725 190 E HA 0.000 4.350 4.350 0.001 0.000 0.291 190 E CA 0.000 56.428 56.400 0.047 0.000 0.976 190 E CB 0.000 29.733 29.700 0.056 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440