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_B 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 0.000 176.895 176.870 0.042 0.000 1.165 1 L CA 0.000 54.870 54.840 0.050 0.000 0.813 1 L CB 0.000 42.113 42.059 0.090 0.000 0.961 2 R N 1.248 121.770 120.500 0.037 0.000 2.534 2 R HA 0.498 4.840 4.340 0.004 0.000 0.301 2 R C 0.543 176.879 176.300 0.060 0.000 0.961 2 R CA -0.768 55.340 56.100 0.014 0.000 0.871 2 R CB 2.195 32.472 30.300 -0.039 0.000 1.170 2 R HN 0.531 nan 8.270 nan 0.000 0.446 3 L N 1.856 123.131 121.223 0.087 0.000 2.081 3 L HA -0.262 4.080 4.340 0.004 0.000 0.212 3 L C 2.414 179.426 176.870 0.237 0.000 1.080 3 L CA 1.973 56.903 54.840 0.150 0.000 0.754 3 L CB -0.363 41.727 42.059 0.052 0.000 0.893 3 L HN 0.837 nan 8.230 nan 0.000 0.433 4 A N -0.616 122.269 122.820 0.107 0.000 2.024 4 A HA -0.222 4.101 4.320 0.004 0.000 0.220 4 A C 1.773 179.327 177.584 -0.050 0.000 1.164 4 A CA 1.840 53.914 52.037 0.063 0.000 0.643 4 A CB -0.450 18.560 19.000 0.017 0.000 0.806 4 A HN 0.379 nan 8.150 nan 0.000 0.451 5 D N -1.443 118.819 120.400 -0.230 0.000 2.363 5 D HA 0.021 4.663 4.640 0.004 0.000 0.220 5 D C 0.095 175.919 176.300 -0.794 0.000 0.994 5 D CA 0.722 54.389 54.000 -0.555 0.000 0.890 5 D CB -0.100 40.241 40.800 -0.765 0.000 0.906 5 D HN 0.540 nan 8.370 nan 0.000 0.530 6 F N -0.958 119.039 119.950 0.077 0.000 2.735 6 F HA 0.354 4.883 4.527 0.003 0.000 0.308 6 F C 1.628 177.481 175.800 0.088 0.000 1.112 6 F CA -0.345 57.707 58.000 0.086 0.000 1.235 6 F CB 0.805 39.875 39.000 0.117 0.000 1.027 6 F HN -0.062 nan 8.300 nan 0.000 0.528 7 G N -0.109 108.773 108.800 0.137 0.000 2.159 7 G HA2 -0.269 3.693 3.960 0.004 0.000 0.227 7 G HA3 -0.269 3.693 3.960 0.004 0.000 0.227 7 G C 0.022 174.860 174.900 -0.102 0.000 0.986 7 G CA -0.624 44.467 45.100 -0.016 0.000 0.651 7 G HN 0.185 nan 8.290 nan 0.000 0.523 8 F N 1.730 121.732 119.950 0.087 0.000 2.375 8 F HA 0.636 5.166 4.527 0.004 0.000 0.333 8 F C 1.201 177.029 175.800 0.047 0.000 1.104 8 F CA 0.474 58.524 58.000 0.083 0.000 1.149 8 F CB 1.665 40.741 39.000 0.126 0.000 1.190 8 F HN 0.199 nan 8.300 nan 0.000 0.533 9 T N -1.764 112.906 114.554 0.195 0.000 2.926 9 T HA 0.354 4.706 4.350 0.004 0.000 0.289 9 T C -0.792 173.980 174.700 0.121 0.000 1.054 9 T CA -1.213 60.958 62.100 0.119 0.000 1.015 9 T CB 1.469 70.372 68.868 0.058 0.000 1.167 9 T HN 0.565 nan 8.240 nan 0.000 0.526 10 D N -0.176 120.270 120.400 0.076 0.000 2.400 10 D HA 0.442 5.084 4.640 0.004 0.000 0.238 10 D C 0.888 177.218 176.300 0.048 0.000 1.157 10 D CA 0.548 54.583 54.000 0.057 0.000 0.889 10 D CB 0.185 41.007 40.800 0.036 0.000 1.199 10 D HN 1.305 nan 8.370 nan 0.000 0.436 11 G N 0.390 109.212 108.800 0.038 0.000 2.416 11 G HA2 -0.083 3.879 3.960 0.004 0.000 0.203 11 G HA3 -0.083 3.879 3.960 0.004 0.000 0.203 11 G C -0.868 174.052 174.900 0.033 0.000 1.227 11 G CA -0.362 44.754 45.100 0.027 0.000 1.041 11 G HN 0.650 nan 8.290 nan 0.000 0.546 12 I N 1.871 122.455 120.570 0.022 0.000 2.378 12 I HA 0.352 4.524 4.170 0.004 0.000 0.291 12 I C -0.485 175.652 176.117 0.033 0.000 0.992 12 I CA -0.775 60.538 61.300 0.023 0.000 1.154 12 I CB 1.787 39.784 38.000 -0.005 0.000 1.315 12 I HN 0.350 nan 8.210 nan 0.000 0.448 13 N N 6.475 125.222 118.700 0.077 0.000 2.446 13 N HA 0.217 4.959 4.740 0.004 0.000 0.265 13 N C -0.915 174.631 175.510 0.059 0.000 0.975 13 N CA -0.629 52.457 53.050 0.061 0.000 0.928 13 N CB 1.885 40.464 38.487 0.153 0.000 1.160 13 N HN 0.487 nan 8.380 nan 0.000 0.495 14 E N 2.739 122.947 120.200 0.014 0.000 2.152 14 E HA 0.285 4.637 4.350 0.004 0.000 0.285 14 E C 0.234 176.965 176.600 0.218 0.000 1.043 14 E CA -0.359 56.084 56.400 0.072 0.000 0.839 14 E CB 0.979 30.641 29.700 -0.064 0.000 1.069 14 E HN 0.525 nan 8.360 nan 0.000 0.399 15 I N -1.168 119.560 120.570 0.263 0.000 3.264 15 I HA 0.465 4.637 4.170 0.004 0.000 0.315 15 I C -0.597 175.555 176.117 0.059 0.000 1.154 15 I CA -1.197 60.229 61.300 0.210 0.000 0.962 15 I CB 1.054 39.154 38.000 0.166 0.000 1.265 15 I HN 0.089 nan 8.210 nan 0.000 0.463 16 I N 2.782 123.289 120.570 -0.105 0.000 2.304 16 I HA 0.542 4.715 4.170 0.004 0.000 0.291 16 I C 0.342 176.431 176.117 -0.047 0.000 1.018 16 I CA -0.540 60.633 61.300 -0.212 0.000 1.260 16 I CB 0.574 38.349 38.000 -0.375 0.000 1.390 16 I HN 0.834 nan 8.210 nan 0.000 0.475 17 A N 8.461 131.269 122.820 -0.019 0.000 2.309 17 A HA 0.686 5.008 4.320 0.004 0.000 0.290 17 A C -0.105 177.510 177.584 0.052 0.000 1.206 17 A CA -0.344 51.722 52.037 0.048 0.000 0.850 17 A CB 0.118 19.139 19.000 0.035 0.000 1.118 17 A HN 0.659 nan 8.150 nan 0.000 0.523 18 I N 3.115 123.745 120.570 0.100 0.000 2.362 18 I HA 0.436 4.608 4.170 0.004 0.000 0.289 18 I C 0.328 176.583 176.117 0.230 0.000 0.994 18 I CA -0.238 61.118 61.300 0.093 0.000 1.158 18 I CB 2.156 40.097 38.000 -0.098 0.000 1.315 18 I HN 0.737 nan 8.210 nan 0.000 0.451 19 T N 0.953 115.697 114.554 0.317 0.000 2.907 19 T HA 0.426 4.778 4.350 0.004 0.000 0.292 19 T C -0.671 174.349 174.700 0.533 0.000 1.043 19 T CA -0.919 61.420 62.100 0.398 0.000 1.003 19 T CB 2.195 71.198 68.868 0.224 0.000 1.084 19 T HN 0.569 nan 8.240 nan 0.000 0.483 20 E N 1.700 122.169 120.200 0.449 0.000 2.229 20 E HA 0.193 4.545 4.350 0.004 0.000 0.283 20 E C -0.168 176.461 176.600 0.049 0.000 1.030 20 E CA -0.704 55.782 56.400 0.145 0.000 0.836 20 E CB 0.458 30.151 29.700 -0.011 0.000 1.068 20 E HN 0.479 nan 8.360 nan 0.000 0.401 21 N N 2.899 121.586 118.700 -0.021 0.000 2.399 21 N HA -0.037 4.705 4.740 0.004 0.000 0.250 21 N C 0.752 176.228 175.510 -0.056 0.000 1.272 21 N CA 0.071 53.108 53.050 -0.022 0.000 0.928 21 N CB 0.597 39.066 38.487 -0.030 0.000 1.158 21 N HN 0.597 nan 8.380 nan 0.000 0.463 22 E N 0.105 120.284 120.200 -0.034 0.000 2.130 22 E HA -0.224 4.128 4.350 0.004 0.000 0.196 22 E C 0.403 176.965 176.600 -0.063 0.000 0.998 22 E CA 1.342 57.718 56.400 -0.039 0.000 0.806 22 E CB -0.019 29.667 29.700 -0.024 0.000 0.738 22 E HN 0.591 nan 8.360 nan 0.000 0.459 23 D N -1.062 119.294 120.400 -0.073 0.000 2.336 23 D HA 0.006 4.648 4.640 0.004 0.000 0.229 23 D C 1.253 177.472 176.300 -0.136 0.000 1.061 23 D CA 0.815 54.763 54.000 -0.086 0.000 0.875 23 D CB 0.335 41.094 40.800 -0.068 0.000 0.904 23 D HN 0.248 nan 8.370 nan 0.000 0.525 24 G N 0.097 108.786 108.800 -0.184 0.000 2.217 24 G HA2 -0.299 3.664 3.960 0.004 0.000 0.246 24 G HA3 -0.299 3.664 3.960 0.004 0.000 0.246 24 G C 0.493 175.116 174.900 -0.463 0.000 0.990 24 G CA 0.437 45.358 45.100 -0.298 0.000 0.627 24 G HN 0.824 nan 8.290 nan 0.000 0.522 25 S N -0.693 114.804 115.700 -0.339 0.000 2.624 25 S HA 0.576 5.048 4.470 0.004 0.000 0.263 25 S C 0.117 174.494 174.600 -0.372 0.000 1.287 25 S CA -0.232 57.750 58.200 -0.363 0.000 0.990 25 S CB 0.907 64.009 63.200 -0.162 0.000 0.950 25 S HN 0.479 nan 8.310 nan 0.000 0.561 26 W N 0.924 122.149 121.300 -0.125 0.000 2.381 26 W HA 0.474 5.137 4.660 0.004 0.000 0.329 26 W C 0.808 177.324 176.519 -0.005 0.000 1.157 26 W CA -0.734 56.561 57.345 -0.083 0.000 1.240 26 W CB 0.820 30.169 29.460 -0.186 0.000 1.199 26 W HN 0.655 nan 8.180 nan 0.000 0.579 27 N N 1.297 120.196 118.700 0.332 0.000 2.362 27 N HA 0.653 5.395 4.740 0.004 0.000 0.298 27 N C -1.580 174.040 175.510 0.184 0.000 1.048 27 N CA -0.306 52.866 53.050 0.204 0.000 0.858 27 N CB 1.511 40.081 38.487 0.139 0.000 1.218 27 N HN 0.517 nan 8.380 nan 0.000 0.488 28 A N 2.092 124.976 122.820 0.106 0.000 2.343 28 A HA 0.841 5.163 4.320 0.004 0.000 0.316 28 A C -1.141 176.402 177.584 -0.068 0.000 1.104 28 A CA -0.530 51.512 52.037 0.008 0.000 0.768 28 A CB 1.258 20.226 19.000 -0.053 0.000 1.213 28 A HN 0.763 nan 8.150 nan 0.000 0.456 29 A N 3.107 125.877 122.820 -0.083 0.000 2.594 29 A HA 0.884 5.206 4.320 0.004 0.000 0.295 29 A C -3.328 174.191 177.584 -0.109 0.000 1.071 29 A CA -1.494 50.480 52.037 -0.103 0.000 0.685 29 A CB 1.335 20.306 19.000 -0.049 0.000 1.285 29 A HN 0.492 nan 8.150 nan 0.000 0.405 30 P HA 0.569 nan 4.420 nan 0.000 0.275 30 P C -0.650 176.663 177.300 0.022 0.000 1.227 30 P CA 0.089 63.171 63.100 -0.030 0.000 0.781 30 P CB 0.542 32.300 31.700 0.097 0.000 0.906 31 I N -1.315 119.285 120.570 0.049 0.000 2.994 31 I HA 0.808 4.980 4.170 0.004 0.000 0.306 31 I C -0.552 175.589 176.117 0.041 0.000 1.195 31 I CA -1.305 60.009 61.300 0.023 0.000 1.001 31 I CB 2.459 40.449 38.000 -0.017 0.000 1.244 31 I HN 0.315 nan 8.210 nan 0.000 0.437 32 G N 4.893 113.692 108.800 -0.001 0.000 2.319 32 G HA2 0.628 4.591 3.960 0.004 0.000 0.308 32 G HA3 0.628 4.591 3.960 0.004 0.000 0.308 32 G C -0.668 174.221 174.900 -0.018 0.000 1.117 32 G CA -0.607 44.496 45.100 0.005 0.000 0.903 32 G HN 0.579 nan 8.290 nan 0.000 0.436 33 I N 3.087 123.679 120.570 0.037 0.000 2.315 33 I HA 0.234 4.406 4.170 0.004 0.000 0.291 33 I C -0.039 176.085 176.117 0.012 0.000 1.006 33 I CA -0.407 60.886 61.300 -0.010 0.000 1.265 33 I CB 1.382 39.404 38.000 0.037 0.000 1.387 33 I HN 0.240 nan 8.210 nan 0.000 0.475 34 I N 7.332 127.865 120.570 -0.062 0.000 2.325 34 I HA 0.267 4.439 4.170 0.004 0.000 0.291 34 I C -0.370 175.724 176.117 -0.038 0.000 1.019 34 I CA -0.456 60.819 61.300 -0.042 0.000 1.302 34 I CB 1.202 39.158 38.000 -0.073 0.000 1.401 34 I HN 0.196 nan 8.210 nan 0.000 0.485 35 V N 6.485 126.404 119.914 0.008 0.000 2.483 35 V HA 0.211 4.333 4.120 0.004 0.000 0.297 35 V C 0.538 176.643 176.094 0.018 0.000 1.027 35 V CA -0.424 61.886 62.300 0.016 0.000 0.855 35 V CB 1.592 33.457 31.823 0.070 0.000 0.995 35 V HN 0.773 nan 8.190 nan 0.000 0.424 36 E N 1.873 122.078 120.200 0.008 0.000 2.140 36 E HA 0.008 4.360 4.350 0.004 0.000 0.191 36 E C 0.084 176.695 176.600 0.017 0.000 0.973 36 E CA 0.659 57.065 56.400 0.011 0.000 0.829 36 E CB 0.421 30.125 29.700 0.007 0.000 0.781 36 E HN 0.684 nan 8.360 nan 0.000 0.466 37 D N -0.720 119.692 120.400 0.020 0.000 2.479 37 D HA 0.041 4.683 4.640 0.004 0.000 0.246 37 D C 0.271 176.589 176.300 0.030 0.000 1.336 37 D CA -0.209 53.804 54.000 0.022 0.000 0.967 37 D CB 1.313 42.122 40.800 0.015 0.000 1.275 37 D HN -0.063 nan 8.370 nan 0.000 0.577 38 S N 1.455 117.180 115.700 0.042 0.000 2.515 38 S HA -0.127 4.345 4.470 0.004 0.000 0.231 38 S C 1.647 176.271 174.600 0.041 0.000 0.987 38 S CA 0.944 59.181 58.200 0.061 0.000 0.936 38 S CB -0.220 63.030 63.200 0.083 0.000 0.766 38 S HN 0.348 nan 8.310 nan 0.000 0.528 39 S N 1.468 117.182 115.700 0.023 0.000 2.561 39 S HA 0.103 4.575 4.470 0.004 0.000 0.225 39 S C 0.998 175.604 174.600 0.010 0.000 0.977 39 S CA 0.126 58.332 58.200 0.010 0.000 0.926 39 S CB -0.581 62.621 63.200 0.004 0.000 0.769 39 S HN 0.730 nan 8.310 nan 0.000 0.533 40 S N 1.651 117.361 115.700 0.017 0.000 2.713 40 S HA 0.422 4.894 4.470 0.004 0.000 0.277 40 S C 0.124 174.737 174.600 0.021 0.000 1.168 40 S CA -0.092 58.117 58.200 0.015 0.000 0.994 40 S CB 1.013 64.222 63.200 0.015 0.000 1.054 40 S HN 0.399 nan 8.310 nan 0.000 0.555 41 D N -0.655 119.758 120.400 0.020 0.000 2.462 41 D HA 0.162 4.804 4.640 0.004 0.000 0.221 41 D C 0.308 176.635 176.300 0.046 0.000 1.173 41 D CA -0.180 53.835 54.000 0.025 0.000 0.831 41 D CB -0.461 40.346 40.800 0.012 0.000 1.001 41 D HN 0.612 nan 8.370 nan 0.000 0.499 42 T N -2.651 111.924 114.554 0.036 0.000 2.885 42 T HA 0.848 5.200 4.350 0.004 0.000 0.285 42 T C -0.294 174.403 174.700 -0.004 0.000 1.019 42 T CA -0.621 61.498 62.100 0.032 0.000 1.010 42 T CB 2.378 71.262 68.868 0.027 0.000 1.022 42 T HN 0.275 nan 8.240 nan 0.000 0.466 43 A N 1.727 124.516 122.820 -0.053 0.000 2.557 43 A HA 0.920 5.242 4.320 0.004 0.000 0.292 43 A C -1.378 176.089 177.584 -0.195 0.000 1.139 43 A CA -1.173 50.781 52.037 -0.138 0.000 0.665 43 A CB 1.515 20.367 19.000 -0.246 0.000 1.285 43 A HN 1.256 nan 8.150 nan 0.000 0.433 44 K N -0.929 119.331 120.400 -0.234 0.000 2.548 44 K HA 0.865 5.187 4.320 0.004 0.000 0.282 44 K C -1.084 175.348 176.600 -0.279 0.000 1.006 44 K CA -0.349 55.757 56.287 -0.302 0.000 0.892 44 K CB 2.144 34.435 32.500 -0.349 0.000 1.499 44 K HN 1.926 nan 8.250 nan 0.000 0.433 45 A N 1.425 124.070 122.820 -0.292 0.000 2.459 45 A HA 0.466 4.788 4.320 0.004 0.000 0.296 45 A C -1.560 175.883 177.584 -0.235 0.000 1.039 45 A CA -0.812 51.086 52.037 -0.232 0.000 0.698 45 A CB 1.706 20.578 19.000 -0.213 0.000 1.261 45 A HN 0.692 nan 8.150 nan 0.000 0.405 46 K N 2.506 122.770 120.400 -0.226 0.000 2.227 46 K HA 0.649 4.971 4.320 0.004 0.000 0.280 46 K C -1.167 175.247 176.600 -0.311 0.000 1.041 46 K CA -0.217 55.922 56.287 -0.246 0.000 0.905 46 K CB 0.443 32.803 32.500 -0.233 0.000 1.068 46 K HN 0.672 nan 8.250 nan 0.000 0.470 47 L N 5.077 126.144 121.223 -0.260 0.000 2.329 47 L HA 0.407 4.749 4.340 0.004 0.000 0.279 47 L C -0.450 176.289 176.870 -0.219 0.000 1.014 47 L CA -1.206 53.492 54.840 -0.236 0.000 0.814 47 L CB 0.836 42.827 42.059 -0.113 0.000 1.257 47 L HN 0.571 nan 8.230 nan 0.000 0.424 48 Y N 0.556 120.838 120.300 -0.030 0.000 2.240 48 Y HA 0.204 4.756 4.550 0.003 0.000 0.341 48 Y C 0.878 176.767 175.900 -0.018 0.000 1.326 48 Y CA -0.560 57.526 58.100 -0.024 0.000 1.569 48 Y CB 0.289 38.733 38.460 -0.026 0.000 1.426 48 Y HN 0.445 nan 8.280 nan 0.000 0.587 49 R N 2.614 123.223 120.500 0.181 0.000 2.459 49 R HA 0.104 4.446 4.340 0.004 0.000 0.301 49 R C -1.321 175.022 176.300 0.073 0.000 1.286 49 R CA 0.026 56.179 56.100 0.090 0.000 1.046 49 R CB -1.255 29.082 30.300 0.062 0.000 1.071 49 R HN 0.900 nan 8.270 nan 0.000 0.512 50 N N 0.929 119.666 118.700 0.063 0.000 3.039 50 N HA 0.126 4.868 4.740 0.004 0.000 0.257 50 N C -0.033 175.500 175.510 0.039 0.000 1.497 50 N CA -1.026 52.054 53.050 0.049 0.000 0.861 50 N CB 0.561 39.084 38.487 0.059 0.000 1.479 50 N HN 0.077 nan 8.380 nan 0.000 0.547 51 R N -0.525 119.996 120.500 0.036 0.000 2.115 51 R HA 0.083 4.425 4.340 0.004 0.000 0.230 51 R C 0.983 177.310 176.300 0.045 0.000 1.111 51 R CA 2.215 58.338 56.100 0.039 0.000 0.976 51 R CB -1.115 29.209 30.300 0.041 0.000 0.870 51 R HN 0.757 nan 8.270 nan 0.000 0.445 52 T N 0.192 114.772 114.554 0.043 0.000 2.684 52 T HA -0.169 4.183 4.350 0.004 0.000 0.267 52 T C 1.767 176.487 174.700 0.033 0.000 1.036 52 T CA 1.730 63.857 62.100 0.044 0.000 1.148 52 T CB -0.270 68.616 68.868 0.029 0.000 0.863 52 T HN 0.308 nan 8.240 nan 0.000 0.436 53 R N 0.671 121.185 120.500 0.023 0.000 2.075 53 R HA 0.014 4.356 4.340 0.004 0.000 0.232 53 R C 2.650 178.963 176.300 0.021 0.000 1.126 53 R CA 1.242 57.350 56.100 0.014 0.000 0.963 53 R CB -0.427 29.880 30.300 0.011 0.000 0.858 53 R HN 0.377 nan 8.270 nan 0.000 0.435 54 A N 1.237 124.073 122.820 0.027 0.000 1.902 54 A HA -0.194 4.128 4.320 0.004 0.000 0.217 54 A C 1.764 179.366 177.584 0.031 0.000 1.181 54 A CA 1.725 53.778 52.037 0.027 0.000 0.623 54 A CB -0.598 18.418 19.000 0.026 0.000 0.818 54 A HN 0.380 nan 8.150 nan 0.000 0.443 55 N N 0.108 118.833 118.700 0.042 0.000 2.142 55 N HA -0.066 4.676 4.740 0.004 0.000 0.186 55 N C 1.632 177.174 175.510 0.054 0.000 1.023 55 N CA 1.241 54.324 53.050 0.055 0.000 0.852 55 N CB -0.481 38.057 38.487 0.084 0.000 0.998 55 N HN 0.506 nan 8.380 nan 0.000 0.424 56 L N 1.164 122.415 121.223 0.046 0.000 2.141 56 L HA -0.087 4.255 4.340 0.004 0.000 0.209 56 L C 1.990 178.876 176.870 0.027 0.000 1.094 56 L CA 0.938 55.800 54.840 0.036 0.000 0.763 56 L CB -0.314 41.756 42.059 0.019 0.000 0.908 56 L HN 0.190 nan 8.230 nan 0.000 0.437 57 E N -0.237 119.976 120.200 0.022 0.000 2.118 57 E HA -0.258 4.094 4.350 0.004 0.000 0.195 57 E C 2.268 178.880 176.600 0.019 0.000 0.992 57 E CA 1.011 57.422 56.400 0.019 0.000 0.804 57 E CB -0.024 29.686 29.700 0.016 0.000 0.741 57 E HN 0.336 nan 8.360 nan 0.000 0.458 58 R N 0.268 120.782 120.500 0.023 0.000 2.080 58 R HA -0.051 4.292 4.340 0.004 0.000 0.222 58 R C 2.323 178.638 176.300 0.025 0.000 1.107 58 R CA 1.594 57.707 56.100 0.021 0.000 0.980 58 R CB 0.121 30.433 30.300 0.019 0.000 0.879 58 R HN 0.168 nan 8.270 nan 0.000 0.439 59 S N -1.856 113.866 115.700 0.036 0.000 2.514 59 S HA 0.147 4.619 4.470 0.004 0.000 0.223 59 S C 1.272 175.898 174.600 0.043 0.000 1.046 59 S CA 0.487 58.714 58.200 0.045 0.000 0.914 59 S CB 0.775 64.017 63.200 0.071 0.000 0.807 59 S HN 0.495 nan 8.310 nan 0.000 0.497 60 G N 0.852 109.675 108.800 0.037 0.000 2.233 60 G HA2 -0.206 3.756 3.960 0.004 0.000 0.270 60 G HA3 -0.206 3.756 3.960 0.004 0.000 0.270 60 G C -0.060 174.854 174.900 0.023 0.000 1.011 60 G CA 0.470 45.587 45.100 0.028 0.000 0.762 60 G HN 0.955 nan 8.290 nan 0.000 0.511 61 V N 0.237 120.172 119.914 0.036 0.000 2.483 61 V HA 0.715 4.838 4.120 0.004 0.000 0.297 61 V C -0.241 175.857 176.094 0.007 0.000 1.027 61 V CA -0.882 61.414 62.300 -0.007 0.000 0.855 61 V CB 1.814 33.650 31.823 0.022 0.000 0.995 61 V HN 0.475 nan 8.190 nan 0.000 0.424 62 L N 5.576 126.762 121.223 -0.062 0.000 2.356 62 L HA 0.743 5.085 4.340 0.004 0.000 0.277 62 L C -1.203 175.614 176.870 -0.089 0.000 0.996 62 L CA 0.060 54.913 54.840 0.023 0.000 0.822 62 L CB 1.441 43.541 42.059 0.067 0.000 1.256 62 L HN 0.442 nan 8.230 nan 0.000 0.413 63 F N 3.759 123.782 119.950 0.121 0.000 2.422 63 F HA 0.788 5.317 4.527 0.003 0.000 0.333 63 F C 0.565 176.455 175.800 0.150 0.000 1.095 63 F CA -0.246 57.815 58.000 0.103 0.000 1.038 63 F CB 1.852 40.802 39.000 -0.084 0.000 1.156 63 F HN 0.631 nan 8.300 nan 0.000 0.483 64 A N 3.028 126.090 122.820 0.404 0.000 2.342 64 A HA 0.538 4.860 4.320 0.004 0.000 0.323 64 A C -0.903 176.861 177.584 0.300 0.000 1.125 64 A CA -0.784 51.469 52.037 0.360 0.000 0.785 64 A CB 0.774 20.119 19.000 0.576 0.000 1.221 64 A HN 0.861 nan 8.150 nan 0.000 0.463 65 N N 1.088 119.892 118.700 0.173 0.000 2.408 65 N HA 0.438 5.181 4.740 0.004 0.000 0.280 65 N C -1.170 174.391 175.510 0.085 0.000 1.002 65 N CA -0.469 52.658 53.050 0.128 0.000 0.907 65 N CB 2.040 40.539 38.487 0.019 0.000 1.161 65 N HN 0.361 nan 8.380 nan 0.000 0.488 66 V N 2.123 122.087 119.914 0.084 0.000 2.385 66 V HA 0.318 4.440 4.120 0.004 0.000 0.269 66 V C 0.448 176.571 176.094 0.048 0.000 1.043 66 V CA 0.066 62.374 62.300 0.013 0.000 0.906 66 V CB 0.916 32.700 31.823 -0.066 0.000 0.995 66 V HN 0.664 nan 8.190 nan 0.000 0.467 67 T N 2.291 116.898 114.554 0.089 0.000 2.932 67 T HA 0.388 4.740 4.350 0.004 0.000 0.318 67 T C -0.514 174.316 174.700 0.217 0.000 1.265 67 T CA -0.530 61.644 62.100 0.123 0.000 1.036 67 T CB 1.781 70.696 68.868 0.079 0.000 1.209 67 T HN 0.796 nan 8.240 nan 0.000 0.484 68 D N 1.684 122.178 120.400 0.156 0.000 2.501 68 D HA 0.174 4.816 4.640 0.004 0.000 0.226 68 D C -0.067 176.328 176.300 0.158 0.000 1.198 68 D CA -0.332 53.746 54.000 0.130 0.000 0.830 68 D CB 0.181 41.014 40.800 0.054 0.000 1.014 68 D HN 0.385 nan 8.370 nan 0.000 0.496 69 D N 0.770 121.308 120.400 0.230 0.000 2.352 69 D HA 0.316 4.958 4.640 0.004 0.000 0.245 69 D C 1.309 177.792 176.300 0.304 0.000 1.224 69 D CA -0.257 53.876 54.000 0.222 0.000 0.879 69 D CB 1.403 42.330 40.800 0.212 0.000 1.057 69 D HN 0.086 nan 8.370 nan 0.000 0.491 70 A N 4.203 127.154 122.820 0.219 0.000 1.940 70 A HA -0.202 4.120 4.320 0.004 0.000 0.219 70 A C 1.938 179.663 177.584 0.235 0.000 1.176 70 A CA 0.969 53.130 52.037 0.206 0.000 0.631 70 A CB -0.444 18.634 19.000 0.130 0.000 0.814 70 A HN 0.604 nan 8.150 nan 0.000 0.446 71 L N -0.628 120.734 121.223 0.231 0.000 2.083 71 L HA -0.073 4.269 4.340 0.004 0.000 0.209 71 L C 2.414 179.371 176.870 0.146 0.000 1.083 71 L CA 1.901 56.890 54.840 0.248 0.000 0.752 71 L CB -0.449 41.815 42.059 0.342 0.000 0.899 71 L HN 0.188 nan 8.230 nan 0.000 0.433 72 V N -1.099 118.830 119.914 0.025 0.000 2.427 72 V HA -0.265 3.857 4.120 0.004 0.000 0.248 72 V C 2.299 178.133 176.094 -0.434 0.000 1.051 72 V CA 1.693 63.678 62.300 -0.525 0.000 1.048 72 V CB -0.390 31.082 31.823 -0.585 0.000 0.666 72 V HN 0.419 nan 8.190 nan 0.000 0.456 73 F N 0.805 120.661 119.950 -0.156 0.000 2.134 73 F HA -0.078 4.453 4.527 0.006 0.000 0.299 73 F C 2.466 178.195 175.800 -0.119 0.000 1.097 73 F CA 1.766 59.685 58.000 -0.136 0.000 1.264 73 F CB -0.950 37.994 39.000 -0.095 0.000 1.001 73 F HN 0.228 nan 8.300 nan 0.000 0.479 74 A N -0.234 122.663 122.820 0.127 0.000 1.873 74 A HA -0.106 4.216 4.320 0.004 0.000 0.215 74 A C 2.345 180.017 177.584 0.146 0.000 1.186 74 A CA 1.845 53.962 52.037 0.134 0.000 0.616 74 A CB -1.195 17.886 19.000 0.137 0.000 0.823 74 A HN 0.159 nan 8.150 nan 0.000 0.442 75 V N 0.966 120.902 119.914 0.036 0.000 2.295 75 V HA -0.223 3.899 4.120 0.004 0.000 0.246 75 V C 2.944 179.002 176.094 -0.061 0.000 1.049 75 V CA 2.405 64.713 62.300 0.012 0.000 1.024 75 V CB -0.882 30.894 31.823 -0.077 0.000 0.648 75 V HN 0.798 nan 8.190 nan 0.000 0.447 76 S N -0.875 114.690 115.700 -0.225 0.000 2.481 76 S HA -0.111 4.362 4.470 0.004 0.000 0.231 76 S C 1.896 176.384 174.600 -0.188 0.000 0.996 76 S CA 1.265 59.325 58.200 -0.234 0.000 0.942 76 S CB -0.290 62.700 63.200 -0.350 0.000 0.768 76 S HN 0.462 nan 8.310 nan 0.000 0.520 77 S N 0.711 116.277 115.700 -0.223 0.000 2.447 77 S HA 0.185 4.657 4.470 0.004 0.000 0.233 77 S C 0.564 174.769 174.600 -0.658 0.000 1.006 77 S CA 0.876 58.800 58.200 -0.459 0.000 0.957 77 S CB -0.325 62.493 63.200 -0.637 0.000 0.773 77 S HN 0.695 nan 8.310 nan 0.000 0.507 78 F N 0.056 119.984 119.950 -0.037 0.000 2.746 78 F HA 0.472 5.000 4.527 0.002 0.000 0.320 78 F C 1.007 176.798 175.800 -0.015 0.000 1.097 78 F CA -0.107 57.881 58.000 -0.021 0.000 1.195 78 F CB 0.948 39.940 39.000 -0.015 0.000 1.056 78 F HN 0.145 nan 8.300 nan 0.000 0.562 79 G N -0.246 108.613 108.800 0.097 0.000 2.466 79 G HA2 0.220 4.182 3.960 0.004 0.000 0.291 79 G HA3 0.220 4.182 3.960 0.004 0.000 0.291 79 G C -1.885 173.022 174.900 0.011 0.000 1.460 79 G CA -0.944 44.194 45.100 0.063 0.000 0.791 79 G HN -0.145 nan 8.290 nan 0.000 0.505 80 N N -0.441 118.274 118.700 0.024 0.000 2.508 80 N HA 0.302 5.044 4.740 0.004 0.000 0.264 80 N C 0.492 176.011 175.510 0.014 0.000 1.216 80 N CA -0.273 52.790 53.050 0.021 0.000 0.943 80 N CB 0.515 39.038 38.487 0.060 0.000 1.113 80 N HN 0.427 nan 8.380 nan 0.000 0.447 81 L N 2.362 123.572 121.223 -0.021 0.000 2.416 81 L HA 0.146 4.488 4.340 0.004 0.000 0.272 81 L C 1.285 178.281 176.870 0.210 0.000 1.161 81 L CA -0.325 54.479 54.840 -0.060 0.000 0.845 81 L CB 0.235 42.112 42.059 -0.303 0.000 1.119 81 L HN 0.613 nan 8.230 nan 0.000 0.464 82 N N 1.915 120.807 118.700 0.320 0.000 2.416 82 N HA -0.086 4.656 4.740 0.004 0.000 0.246 82 N C 0.429 176.202 175.510 0.438 0.000 1.260 82 N CA -0.348 52.906 53.050 0.340 0.000 0.897 82 N CB 1.005 39.677 38.487 0.309 0.000 1.110 82 N HN 0.563 nan 8.380 nan 0.000 0.439 83 D N 0.590 121.181 120.400 0.317 0.000 2.203 83 D HA -0.227 4.415 4.640 0.004 0.000 0.199 83 D C 1.208 177.717 176.300 0.347 0.000 0.997 83 D CA 1.213 55.410 54.000 0.329 0.000 0.863 83 D CB -0.199 40.693 40.800 0.153 0.000 0.928 83 D HN 0.711 nan 8.370 nan 0.000 0.458 84 D N -0.846 119.684 120.400 0.218 0.000 2.350 84 D HA -0.180 4.463 4.640 0.004 0.000 0.216 84 D C 1.564 177.866 176.300 0.003 0.000 0.968 84 D CA 0.335 54.377 54.000 0.069 0.000 0.894 84 D CB -0.689 40.085 40.800 -0.043 0.000 0.909 84 D HN 0.353 nan 8.370 nan 0.000 0.520 85 W N 0.300 121.615 121.300 0.025 0.000 2.678 85 W HA 0.090 4.752 4.660 0.003 0.000 0.256 85 W C 0.223 176.586 176.519 -0.259 0.000 1.280 85 W CA -0.084 57.169 57.345 -0.152 0.000 1.345 85 W CB -0.184 29.103 29.460 -0.287 0.000 1.118 85 W HN -0.133 nan 8.180 nan 0.000 0.629 86 Y N -0.188 120.209 120.300 0.161 0.000 2.327 86 Y HA 0.368 4.921 4.550 0.004 0.000 0.336 86 Y C 1.187 177.097 175.900 0.017 0.000 1.035 86 Y CA -0.306 57.834 58.100 0.066 0.000 1.165 86 Y CB 1.140 39.629 38.460 0.049 0.000 1.181 86 Y HN -0.141 nan 8.280 nan 0.000 0.494 87 A N 2.174 125.055 122.820 0.103 0.000 1.975 87 A HA 0.086 4.408 4.320 0.004 0.000 0.215 87 A C 0.831 178.439 177.584 0.039 0.000 1.170 87 A CA 0.994 53.060 52.037 0.049 0.000 0.656 87 A CB 0.058 19.068 19.000 0.017 0.000 0.821 87 A HN 0.476 nan 8.150 nan 0.000 0.449 88 S N -1.453 114.269 115.700 0.036 0.000 2.548 88 S HA 0.528 5.000 4.470 0.004 0.000 0.276 88 S C -2.493 172.091 174.600 -0.025 0.000 1.129 88 S CA -1.064 57.119 58.200 -0.029 0.000 0.931 88 S CB 1.998 65.123 63.200 -0.125 0.000 1.068 88 S HN 0.019 nan 8.310 nan 0.000 0.480 89 P HA 0.120 nan 4.420 nan 0.000 0.230 89 P C -0.304 177.026 177.300 0.049 0.000 1.168 89 P CA 0.560 63.678 63.100 0.029 0.000 0.793 89 P CB -0.019 31.698 31.700 0.027 0.000 0.851 90 N N 0.118 118.760 118.700 -0.096 0.000 2.616 90 N HA 0.182 4.924 4.740 0.004 0.000 0.281 90 N C -2.867 172.476 175.510 -0.278 0.000 1.145 90 N CA -1.046 51.905 53.050 -0.166 0.000 0.919 90 N CB 2.194 40.673 38.487 -0.015 0.000 1.509 90 N HN -0.169 nan 8.380 nan 0.000 0.537 91 P HA 0.341 nan 4.420 nan 0.000 0.274 91 P C -2.920 173.857 177.300 -0.872 0.000 1.237 91 P CA -1.076 61.493 63.100 -0.885 0.000 0.793 91 P CB 0.226 31.128 31.700 -1.330 0.000 0.977 92 P HA 0.348 nan 4.420 nan 0.000 0.281 92 P C -0.579 176.440 177.300 -0.468 0.000 1.286 92 P CA 0.197 62.783 63.100 -0.856 0.000 0.772 92 P CB 0.492 31.214 31.700 -1.630 0.000 0.862 93 I N 5.120 125.573 120.570 -0.196 0.000 2.497 93 I HA 0.324 4.496 4.170 0.004 0.000 0.284 93 I C 0.461 176.535 176.117 -0.071 0.000 1.060 93 I CA -0.925 60.278 61.300 -0.161 0.000 1.071 93 I CB 1.818 39.704 38.000 -0.190 0.000 1.216 93 I HN 0.145 nan 8.210 nan 0.000 0.442 94 I N 5.904 126.400 120.570 -0.124 0.000 2.575 94 I HA 0.126 4.298 4.170 0.004 0.000 0.285 94 I C 0.610 176.716 176.117 -0.019 0.000 1.085 94 I CA -0.496 60.708 61.300 -0.160 0.000 1.403 94 I CB 0.554 38.432 38.000 -0.204 0.000 1.409 94 I HN 0.423 nan 8.210 nan 0.000 0.557 95 K N 4.292 124.701 120.400 0.015 0.000 2.511 95 K HA 0.107 4.430 4.320 0.004 0.000 0.280 95 K C 1.022 177.653 176.600 0.052 0.000 1.008 95 K CA 0.960 57.259 56.287 0.020 0.000 1.050 95 K CB 0.095 32.577 32.500 -0.031 0.000 0.889 95 K HN 1.003 nan 8.250 nan 0.000 0.484 96 G N 1.316 110.141 108.800 0.042 0.000 2.195 96 G HA2 -0.318 3.644 3.960 0.004 0.000 0.246 96 G HA3 -0.318 3.644 3.960 0.004 0.000 0.246 96 G C 0.426 175.366 174.900 0.067 0.000 0.984 96 G CA 0.018 45.151 45.100 0.056 0.000 0.633 96 G HN 0.872 nan 8.290 nan 0.000 0.525 100 W N -0.139 121.197 121.300 0.059 0.000 2.950 100 W HA 0.743 5.405 4.660 0.003 0.000 0.340 100 W C -1.383 175.079 176.519 -0.095 0.000 1.139 100 W CA -1.142 56.215 57.345 0.021 0.000 1.188 100 W CB 0.919 30.381 29.460 0.004 0.000 1.426 100 W HN 0.923 nan 8.180 nan 0.000 0.531 101 C N 1.824 121.149 119.300 0.042 0.000 2.994 101 C HA 0.726 5.188 4.460 0.004 0.000 0.304 101 C C -0.248 174.694 174.990 -0.080 0.000 1.273 101 C CA -0.768 57.996 59.018 -0.423 0.000 1.537 101 C CB 2.487 29.896 27.740 -0.552 0.000 2.001 101 C HN 0.740 nan 8.230 nan 0.000 0.471 102 R N 0.960 121.222 120.500 -0.395 0.000 2.534 102 R HA 0.736 5.078 4.340 0.004 0.000 0.301 102 R C -2.015 173.903 176.300 -0.637 0.000 0.961 102 R CA -0.256 55.567 56.100 -0.460 0.000 0.871 102 R CB 0.867 30.974 30.300 -0.321 0.000 1.170 102 R HN 0.645 nan 8.270 nan 0.000 0.446 103 F N 1.606 121.377 119.950 -0.298 0.000 2.508 103 F HA 0.361 4.890 4.527 0.003 0.000 0.325 103 F C 0.223 175.910 175.800 -0.189 0.000 1.090 103 F CA -0.736 57.139 58.000 -0.210 0.000 0.945 103 F CB 2.057 40.953 39.000 -0.173 0.000 1.156 103 F HN 0.363 nan 8.300 nan 0.000 0.463 104 E N 1.638 121.875 120.200 0.061 0.000 2.283 104 E HA 0.633 4.985 4.350 0.004 0.000 0.278 104 E C -0.822 175.809 176.600 0.052 0.000 1.027 104 E CA -0.659 55.758 56.400 0.029 0.000 0.843 104 E CB 1.530 31.237 29.700 0.011 0.000 1.062 104 E HN 0.610 nan 8.360 nan 0.000 0.401 105 A N 3.204 126.040 122.820 0.028 0.000 2.355 105 A HA 0.421 4.743 4.320 0.004 0.000 0.317 105 A C -0.548 177.051 177.584 0.026 0.000 1.094 105 A CA -0.611 51.435 52.037 0.016 0.000 0.764 105 A CB 1.394 20.390 19.000 -0.006 0.000 1.230 105 A HN 0.718 nan 8.150 nan 0.000 0.448 109 S N 0.889 116.612 115.700 0.039 0.000 3.559 109 S HA -0.227 4.245 4.470 0.004 0.000 0.369 109 S C 1.115 175.720 174.600 0.007 0.000 0.987 109 S CA 1.541 59.755 58.200 0.024 0.000 1.187 109 S CB -1.061 62.157 63.200 0.029 0.000 0.914 109 S HN 1.301 nan 8.310 nan 0.000 0.480 110 G N -1.974 106.825 108.800 -0.002 0.000 2.184 110 G HA2 -0.282 3.680 3.960 0.004 0.000 0.264 110 G HA3 -0.282 3.680 3.960 0.004 0.000 0.264 110 G C 0.075 174.931 174.900 -0.074 0.000 0.975 110 G CA 0.084 45.164 45.100 -0.032 0.000 0.642 110 G HN 1.257 nan 8.290 nan 0.000 0.536 111 V N 0.888 120.759 119.914 -0.071 0.000 2.417 111 V HA 0.769 4.891 4.120 0.004 0.000 0.291 111 V C 0.658 176.638 176.094 -0.191 0.000 1.024 111 V CA -0.379 61.813 62.300 -0.181 0.000 0.861 111 V CB 1.671 33.339 31.823 -0.260 0.000 0.985 111 V HN 1.073 nan 8.190 nan 0.000 0.436 112 A N 4.647 127.329 122.820 -0.231 0.000 2.310 112 A HA 0.426 4.748 4.320 0.004 0.000 0.300 112 A C 0.056 177.459 177.584 -0.302 0.000 1.269 112 A CA -0.318 51.610 52.037 -0.182 0.000 0.909 112 A CB -0.327 18.578 19.000 -0.159 0.000 1.144 112 A HN 0.879 nan 8.150 nan 0.000 0.540 113 H N 3.304 122.323 119.070 -0.085 0.000 2.723 113 H HA 0.338 4.896 4.556 0.004 0.000 0.294 113 H C -0.550 174.727 175.328 -0.084 0.000 1.079 113 H CA 0.238 56.236 56.048 -0.083 0.000 1.411 113 H CB 0.804 30.533 29.762 -0.054 0.000 1.439 113 H HN 0.523 nan 8.280 nan 0.000 0.474 114 L N 3.175 124.364 121.223 -0.057 0.000 2.334 114 L HA 0.390 4.732 4.340 0.004 0.000 0.276 114 L C 0.110 177.020 176.870 0.068 0.000 1.014 114 L CA -0.889 53.909 54.840 -0.070 0.000 0.815 114 L CB 1.635 43.436 42.059 -0.430 0.000 1.268 114 L HN 0.313 nan 8.230 nan 0.000 0.428 115 K N 2.832 123.332 120.400 0.166 0.000 2.502 115 K HA 0.428 4.750 4.320 0.004 0.000 0.254 115 K C -1.211 175.481 176.600 0.153 0.000 0.947 115 K CA -0.552 55.817 56.287 0.138 0.000 0.834 115 K CB 1.437 33.972 32.500 0.059 0.000 1.112 115 K HN 0.379 nan 8.250 nan 0.000 0.427 116 L N 4.535 125.802 121.223 0.072 0.000 2.462 116 L HA 0.260 4.602 4.340 0.004 0.000 0.272 116 L C 0.617 177.357 176.870 -0.217 0.000 1.166 116 L CA 1.160 55.834 54.840 -0.277 0.000 0.880 116 L CB 0.705 42.603 42.059 -0.268 0.000 1.142 116 L HN 0.951 nan 8.230 nan 0.000 0.473 117 T N -0.383 113.995 114.554 -0.293 0.000 2.975 117 T HA 0.359 4.712 4.350 0.004 0.000 0.261 117 T C 0.145 174.737 174.700 -0.180 0.000 0.984 117 T CA 0.032 62.029 62.100 -0.173 0.000 0.911 117 T CB 0.072 68.873 68.868 -0.111 0.000 1.127 117 T HN 0.585 nan 8.240 nan 0.000 0.514 118 D N -1.226 118.981 120.400 -0.320 0.000 2.694 118 D HA 0.601 5.243 4.640 0.004 0.000 0.260 118 D C -0.732 175.092 176.300 -0.794 0.000 1.250 118 D CA 0.630 54.440 54.000 -0.318 0.000 0.763 118 D CB 1.405 42.186 40.800 -0.032 0.000 1.311 118 D HN 0.533 nan 8.370 nan 0.000 0.420 119 G N 0.489 108.637 108.800 -1.087 0.000 2.321 119 G HA2 0.496 4.458 3.960 0.004 0.000 0.298 119 G HA3 0.496 4.458 3.960 0.004 0.000 0.298 119 G C -1.755 172.371 174.900 -1.289 0.000 1.385 119 G CA -0.519 43.390 45.100 -1.985 0.000 0.856 119 G HN 0.524 nan 8.290 nan 0.000 0.584 120 E N -0.873 118.579 120.200 -1.247 0.000 2.380 120 E HA 0.455 4.807 4.350 0.004 0.000 0.281 120 E C -0.840 175.707 176.600 -0.088 0.000 0.999 120 E CA -0.849 55.387 56.400 -0.273 0.000 0.800 120 E CB 2.049 31.707 29.700 -0.069 0.000 1.228 120 E HN 0.527 nan 8.360 nan 0.000 0.436 121 I N 5.164 125.795 120.570 0.101 0.000 2.471 121 I HA 0.021 4.193 4.170 0.004 0.000 0.286 121 I C 0.818 177.000 176.117 0.107 0.000 1.079 121 I CA -0.171 61.185 61.300 0.093 0.000 1.398 121 I CB 0.522 38.552 38.000 0.050 0.000 1.403 121 I HN 0.622 nan 8.210 nan 0.000 0.530 122 I N 4.017 124.667 120.570 0.133 0.000 2.810 122 I HA 0.122 4.295 4.170 0.004 0.000 0.262 122 I C 0.821 176.995 176.117 0.094 0.000 1.131 122 I CA 1.089 62.476 61.300 0.146 0.000 1.453 122 I CB -0.390 37.720 38.000 0.183 0.000 1.161 122 I HN 0.625 nan 8.210 nan 0.000 0.444 123 E N 1.355 121.601 120.200 0.078 0.000 2.367 123 E HA 0.214 4.567 4.350 0.004 0.000 0.292 123 E C -0.967 175.659 176.600 0.043 0.000 0.900 123 E CA -0.424 56.009 56.400 0.055 0.000 0.807 123 E CB 1.349 31.081 29.700 0.053 0.000 1.337 123 E HN 0.030 nan 8.360 nan 0.000 0.394 124 K N 2.996 123.414 120.400 0.031 0.000 2.237 124 K HA 0.445 4.767 4.320 0.004 0.000 0.270 124 K C 0.006 176.617 176.600 0.019 0.000 1.015 124 K CA -0.198 56.102 56.287 0.020 0.000 0.949 124 K CB 1.162 33.669 32.500 0.011 0.000 0.976 124 K HN 0.370 nan 8.250 nan 0.000 0.472 125 R N 0.493 121.002 120.500 0.016 0.000 2.855 125 R HA 0.528 4.870 4.340 0.004 0.000 0.266 125 R C -1.397 174.910 176.300 0.011 0.000 1.034 125 R CA -0.957 55.153 56.100 0.016 0.000 0.944 125 R CB 2.062 32.375 30.300 0.021 0.000 1.219 125 R HN 0.239 nan 8.270 nan 0.000 0.474 126 V N 1.575 121.495 119.914 0.011 0.000 2.483 126 V HA 0.542 4.664 4.120 0.004 0.000 0.297 126 V C -0.624 175.476 176.094 0.010 0.000 1.027 126 V CA -0.657 61.648 62.300 0.008 0.000 0.855 126 V CB 1.665 33.492 31.823 0.006 0.000 0.995 126 V HN 0.610 nan 8.190 nan 0.000 0.424 127 R N 3.330 123.835 120.500 0.009 0.000 2.564 127 R HA 0.753 5.095 4.340 0.004 0.000 0.284 127 R C -0.327 175.977 176.300 0.007 0.000 1.031 127 R CA -0.412 55.693 56.100 0.010 0.000 0.904 127 R CB 1.928 32.236 30.300 0.014 0.000 1.199 127 R HN 0.841 nan 8.270 nan 0.000 0.443 128 A N 4.968 127.792 122.820 0.007 0.000 2.483 128 A HA 0.211 4.534 4.320 0.004 0.000 0.238 128 A C 0.557 178.145 177.584 0.005 0.000 1.070 128 A CA -0.308 51.732 52.037 0.005 0.000 0.770 128 A CB 0.174 19.177 19.000 0.005 0.000 1.008 128 A HN 0.643 nan 8.150 nan 0.000 0.497 129 I N 2.465 123.037 120.570 0.004 0.000 2.826 129 I HA -0.081 4.091 4.170 0.004 0.000 0.295 129 I C 0.545 176.666 176.117 0.007 0.000 1.213 129 I CA 0.942 62.244 61.300 0.004 0.000 1.436 129 I CB -0.481 37.522 38.000 0.005 0.000 1.348 129 I HN 0.692 nan 8.210 nan 0.000 0.570 130 N N 6.708 125.412 118.700 0.007 0.000 2.461 130 N HA 0.235 4.977 4.740 0.004 0.000 0.284 130 N C 0.609 176.128 175.510 0.015 0.000 1.049 130 N CA -0.565 52.492 53.050 0.011 0.000 0.889 130 N CB 1.414 39.909 38.487 0.014 0.000 1.365 130 N HN 0.458 nan 8.380 nan 0.000 0.499 131 R N 1.660 122.171 120.500 0.019 0.000 2.235 131 R HA 0.007 4.349 4.340 0.004 0.000 0.213 131 R C 1.832 178.157 176.300 0.042 0.000 1.059 131 R CA 1.172 57.291 56.100 0.032 0.000 0.997 131 R CB 0.039 30.358 30.300 0.033 0.000 0.884 131 R HN 0.592 nan 8.270 nan 0.000 0.462 132 G N 1.468 110.287 108.800 0.031 0.000 2.418 132 G HA2 -0.253 3.709 3.960 0.004 0.000 0.217 132 G HA3 -0.253 3.709 3.960 0.004 0.000 0.217 132 G C 1.292 176.233 174.900 0.067 0.000 1.158 132 G CA 0.304 45.432 45.100 0.046 0.000 0.771 132 G HN 0.171 nan 8.290 nan 0.000 0.545 133 L N 1.412 122.658 121.223 0.039 0.000 2.017 133 L HA -0.012 4.330 4.340 0.004 0.000 0.208 133 L C 2.921 179.780 176.870 -0.018 0.000 1.073 133 L CA 2.425 57.274 54.840 0.015 0.000 0.745 133 L CB -0.878 41.179 42.059 -0.004 0.000 0.894 133 L HN 0.189 nan 8.230 nan 0.000 0.432 134 S N 0.128 115.821 115.700 -0.013 0.000 2.365 134 S HA -0.247 4.225 4.470 0.004 0.000 0.225 134 S C 2.090 176.658 174.600 -0.053 0.000 1.039 134 S CA 1.364 59.543 58.200 -0.035 0.000 1.033 134 S CB -0.822 62.387 63.200 0.014 0.000 0.887 134 S HN 0.691 nan 8.310 nan 0.000 0.447 135 A N 1.004 123.851 122.820 0.045 0.000 1.930 135 A HA -0.008 4.314 4.320 0.004 0.000 0.217 135 A C 2.351 180.031 177.584 0.160 0.000 1.175 135 A CA 1.350 53.459 52.037 0.119 0.000 0.627 135 A CB -0.822 18.338 19.000 0.267 0.000 0.815 135 A HN 0.344 nan 8.150 nan 0.000 0.443 136 V N 0.622 120.639 119.914 0.170 0.000 2.295 136 V HA -0.252 3.870 4.120 0.004 0.000 0.246 136 V C 2.441 178.474 176.094 -0.103 0.000 1.049 136 V CA 1.806 64.159 62.300 0.089 0.000 1.024 136 V CB -0.645 31.235 31.823 0.095 0.000 0.648 136 V HN 0.511 nan 8.190 nan 0.000 0.447 137 I N -0.147 120.328 120.570 -0.158 0.000 2.179 137 I HA -0.137 4.035 4.170 0.004 0.000 0.242 137 I C 2.634 178.585 176.117 -0.276 0.000 1.088 137 I CA 1.445 62.596 61.300 -0.248 0.000 1.357 137 I CB -1.265 36.555 38.000 -0.300 0.000 1.051 137 I HN 0.365 nan 8.210 nan 0.000 0.409 138 E N 1.063 121.056 120.200 -0.345 0.000 2.077 138 E HA -0.142 4.210 4.350 0.004 0.000 0.193 138 E C 2.336 178.686 176.600 -0.416 0.000 0.989 138 E CA 1.453 57.556 56.400 -0.495 0.000 0.800 138 E CB -0.352 28.809 29.700 -0.899 0.000 0.746 138 E HN 0.450 nan 8.360 nan 0.000 0.452 139 A N 1.169 123.836 122.820 -0.254 0.000 1.933 139 A HA -0.139 4.184 4.320 0.004 0.000 0.218 139 A C 2.397 179.900 177.584 -0.136 0.000 1.175 139 A CA 1.055 53.055 52.037 -0.061 0.000 0.628 139 A CB -0.693 18.198 19.000 -0.183 0.000 0.814 139 A HN 0.187 nan 8.150 nan 0.000 0.444 140 L N -0.610 120.501 121.223 -0.188 0.000 2.083 140 L HA -0.170 4.172 4.340 0.004 0.000 0.209 140 L C 2.532 179.303 176.870 -0.164 0.000 1.083 140 L CA 1.049 55.803 54.840 -0.142 0.000 0.752 140 L CB -0.552 41.424 42.059 -0.137 0.000 0.899 140 L HN 0.259 nan 8.230 nan 0.000 0.433 141 V N -0.640 119.117 119.914 -0.262 0.000 2.287 141 V HA -0.326 3.796 4.120 0.004 0.000 0.248 141 V C 2.506 178.455 176.094 -0.242 0.000 1.053 141 V CA 1.817 63.935 62.300 -0.302 0.000 1.027 141 V CB -0.809 30.743 31.823 -0.451 0.000 0.646 141 V HN 0.477 nan 8.190 nan 0.000 0.447 142 H N 0.025 119.101 119.070 0.010 0.000 2.395 142 H HA 0.096 4.654 4.556 0.004 0.000 0.299 142 H C 2.351 177.725 175.328 0.078 0.000 1.070 142 H CA 1.479 57.561 56.048 0.057 0.000 1.356 142 H CB -0.496 29.320 29.762 0.090 0.000 1.401 142 H HN 0.470 nan 8.280 nan 0.000 0.524 143 A N 1.046 123.948 122.820 0.137 0.000 1.898 143 A HA -0.151 4.171 4.320 0.004 0.000 0.216 143 A C 2.661 180.378 177.584 0.221 0.000 1.181 143 A CA 2.165 54.299 52.037 0.162 0.000 0.620 143 A CB -0.890 18.210 19.000 0.167 0.000 0.819 143 A HN 0.565 nan 8.150 nan 0.000 0.442 144 T N -2.043 112.564 114.554 0.087 0.000 2.867 144 T HA -0.163 4.189 4.350 0.004 0.000 0.268 144 T C 1.974 176.686 174.700 0.021 0.000 1.057 144 T CA 1.356 63.459 62.100 0.005 0.000 1.136 144 T CB -0.318 68.462 68.868 -0.146 0.000 0.874 144 T HN 0.504 nan 8.240 nan 0.000 0.466 145 R N -0.547 119.982 120.500 0.048 0.000 2.075 145 R HA -0.074 4.269 4.340 0.004 0.000 0.232 145 R C 2.351 178.713 176.300 0.104 0.000 1.126 145 R CA 1.163 57.293 56.100 0.051 0.000 0.963 145 R CB -0.598 29.751 30.300 0.082 0.000 0.858 145 R HN 0.536 nan 8.270 nan 0.000 0.435 146 Y N 1.047 121.371 120.300 0.040 0.000 2.165 146 Y HA -0.239 4.315 4.550 0.005 0.000 0.286 146 Y C 1.940 177.858 175.900 0.030 0.000 1.155 146 Y CA 1.984 60.107 58.100 0.039 0.000 1.164 146 Y CB -0.098 38.394 38.460 0.052 0.000 0.978 146 Y HN 0.038 nan 8.280 nan 0.000 0.513 147 V N -1.837 118.189 119.914 0.187 0.000 3.217 147 V HA 0.116 4.238 4.120 0.004 0.000 0.264 147 V C 1.852 177.941 176.094 -0.008 0.000 1.135 147 V CA 1.299 63.653 62.300 0.091 0.000 1.142 147 V CB -1.123 30.818 31.823 0.196 0.000 0.754 147 V HN 0.419 nan 8.190 nan 0.000 0.484 148 A N 0.885 123.690 122.820 -0.024 0.000 2.308 148 A HA 0.608 4.930 4.320 0.004 0.000 0.217 148 A C 0.909 178.452 177.584 -0.068 0.000 1.216 148 A CA 0.430 52.435 52.037 -0.054 0.000 0.864 148 A CB -0.372 18.579 19.000 -0.081 0.000 0.902 148 A HN 0.852 nan 8.150 nan 0.000 0.499 149 I N -5.697 114.817 120.570 -0.093 0.000 2.892 149 I HA 0.556 4.728 4.170 0.004 0.000 0.306 149 I C 0.280 176.319 176.117 -0.130 0.000 1.078 149 I CA -0.925 60.318 61.300 -0.095 0.000 1.032 149 I CB 2.203 40.157 38.000 -0.075 0.000 1.229 149 I HN -0.103 nan 8.210 nan 0.000 0.435 150 K N 1.675 122.017 120.400 -0.096 0.000 2.399 150 K HA 0.168 4.491 4.320 0.004 0.000 0.196 150 K C 0.790 177.339 176.600 -0.085 0.000 1.103 150 K CA 0.137 56.368 56.287 -0.093 0.000 0.986 150 K CB 0.563 33.027 32.500 -0.060 0.000 0.952 150 K HN 0.729 nan 8.250 nan 0.000 0.541 151 S N 2.039 117.697 115.700 -0.069 0.000 2.555 151 S HA -0.051 4.422 4.470 0.004 0.000 0.293 151 S C 0.427 174.994 174.600 -0.054 0.000 1.248 151 S CA -0.188 57.983 58.200 -0.049 0.000 1.096 151 S CB 0.290 63.471 63.200 -0.033 0.000 0.881 151 S HN 0.184 nan 8.310 nan 0.000 0.498 152 D N 4.581 124.958 120.400 -0.038 0.000 2.117 152 D HA -0.093 4.549 4.640 0.004 0.000 0.197 152 D C 1.716 178.014 176.300 -0.004 0.000 0.987 152 D CA 1.546 55.531 54.000 -0.025 0.000 0.829 152 D CB -0.047 40.746 40.800 -0.011 0.000 0.961 152 D HN 0.727 nan 8.370 nan 0.000 0.460 153 E N 0.403 120.601 120.200 -0.003 0.000 2.051 153 E HA -0.077 4.275 4.350 0.004 0.000 0.192 153 E C 2.216 178.823 176.600 0.012 0.000 0.991 153 E CA 0.829 57.234 56.400 0.007 0.000 0.799 153 E CB -0.116 29.586 29.700 0.003 0.000 0.748 153 E HN 0.217 nan 8.360 nan 0.000 0.449 154 R N 0.252 120.754 120.500 0.004 0.000 2.092 154 R HA 0.023 4.365 4.340 0.004 0.000 0.231 154 R C 2.408 178.731 176.300 0.037 0.000 1.119 154 R CA 1.148 57.256 56.100 0.013 0.000 0.970 154 R CB -0.183 30.118 30.300 0.002 0.000 0.864 154 R HN 0.054 nan 8.270 nan 0.000 0.440 155 R N 0.695 121.202 120.500 0.011 0.000 2.096 155 R HA -0.129 4.214 4.340 0.004 0.000 0.235 155 R C 2.269 178.690 176.300 0.202 0.000 1.127 155 R CA 1.370 57.503 56.100 0.054 0.000 0.968 155 R CB -0.139 30.053 30.300 -0.181 0.000 0.861 155 R HN 0.123 nan 8.270 nan 0.000 0.440 156 K N 1.352 121.817 120.400 0.109 0.000 2.057 156 K HA -0.203 4.119 4.320 0.004 0.000 0.207 156 K C 1.597 178.237 176.600 0.066 0.000 1.049 156 K CA 1.827 58.172 56.287 0.096 0.000 0.931 156 K CB 0.087 32.623 32.500 0.060 0.000 0.714 156 K HN 0.230 nan 8.250 nan 0.000 0.440 157 E N 0.693 120.921 120.200 0.047 0.000 2.077 157 E HA -0.192 4.160 4.350 0.004 0.000 0.193 157 E C 2.178 178.777 176.600 -0.001 0.000 0.989 157 E CA 1.254 57.661 56.400 0.013 0.000 0.800 157 E CB -0.147 29.555 29.700 0.003 0.000 0.746 157 E HN 0.304 nan 8.360 nan 0.000 0.452 158 L N 0.485 121.741 121.223 0.055 0.000 2.093 158 L HA -0.153 4.189 4.340 0.004 0.000 0.208 158 L C 2.482 179.346 176.870 -0.010 0.000 1.085 158 L CA 0.327 55.200 54.840 0.055 0.000 0.755 158 L CB -0.222 41.965 42.059 0.214 0.000 0.904 158 L HN 0.152 nan 8.230 nan 0.000 0.435 159 L N -0.002 121.210 121.223 -0.019 0.000 2.093 159 L HA -0.180 4.162 4.340 0.004 0.000 0.208 159 L C 2.348 179.042 176.870 -0.293 0.000 1.085 159 L CA 1.711 56.396 54.840 -0.258 0.000 0.755 159 L CB -0.403 41.532 42.059 -0.207 0.000 0.904 159 L HN 0.198 nan 8.230 nan 0.000 0.435 160 E N -0.907 119.238 120.200 -0.092 0.000 2.077 160 E HA -0.223 4.129 4.350 0.004 0.000 0.193 160 E C 2.280 178.883 176.600 0.006 0.000 0.989 160 E CA 1.190 57.590 56.400 -0.001 0.000 0.800 160 E CB -0.092 29.619 29.700 0.018 0.000 0.746 160 E HN 0.455 nan 8.360 nan 0.000 0.452 161 R N 0.299 120.767 120.500 -0.054 0.000 2.073 161 R HA -0.103 4.239 4.340 0.004 0.000 0.234 161 R C 2.422 178.833 176.300 0.186 0.000 1.134 161 R CA 1.148 57.218 56.100 -0.049 0.000 0.952 161 R CB -0.354 29.784 30.300 -0.270 0.000 0.850 161 R HN 0.215 nan 8.270 nan 0.000 0.433 162 I N -0.329 120.331 120.570 0.149 0.000 2.226 162 I HA -0.285 3.887 4.170 0.004 0.000 0.245 162 I C 2.022 178.350 176.117 0.352 0.000 1.100 162 I CA 1.541 63.017 61.300 0.293 0.000 1.374 162 I CB -0.401 37.633 38.000 0.057 0.000 1.057 162 I HN 0.284 nan 8.210 nan 0.000 0.413 163 H N -1.138 118.040 119.070 0.180 0.000 2.387 163 H HA -0.261 4.296 4.556 0.001 0.000 0.299 163 H C 2.132 177.490 175.328 0.051 0.000 1.099 163 H CA 1.763 57.871 56.048 0.100 0.000 1.315 163 H CB -0.138 29.656 29.762 0.054 0.000 1.380 163 H HN 0.352 nan 8.280 nan 0.000 0.513 164 Y N 0.615 120.941 120.300 0.043 0.000 2.145 164 Y HA -0.344 4.194 4.550 -0.019 0.000 0.286 164 Y C 1.716 177.511 175.900 -0.175 0.000 1.145 164 Y CA 1.479 59.497 58.100 -0.137 0.000 1.148 164 Y CB -0.499 37.783 38.460 -0.297 0.000 0.981 164 Y HN 0.133 nan 8.280 nan 0.000 0.507 165 Y N 0.118 120.514 120.300 0.159 0.000 2.352 165 Y HA -0.110 4.450 4.550 0.016 0.000 0.292 165 Y C 2.741 178.492 175.900 -0.249 0.000 1.136 165 Y CA 1.485 59.624 58.100 0.065 0.000 1.227 165 Y CB -0.633 38.057 38.460 0.382 0.000 0.991 165 Y HN 0.088 nan 8.280 nan 0.000 0.545 166 R N 0.760 121.116 120.500 -0.239 0.000 2.096 166 R HA -0.182 4.160 4.340 0.004 0.000 0.235 166 R C 1.810 177.829 176.300 -0.467 0.000 1.127 166 R CA 1.793 57.403 56.100 -0.816 0.000 0.968 166 R CB -0.086 29.982 30.300 -0.387 0.000 0.861 166 R HN 0.431 nan 8.270 nan 0.000 0.440 167 E N 0.110 120.131 120.200 -0.298 0.000 2.110 167 E HA -0.193 4.159 4.350 0.004 0.000 0.193 167 E C 2.020 178.466 176.600 -0.256 0.000 0.988 167 E CA 1.368 57.615 56.400 -0.255 0.000 0.804 167 E CB -0.095 29.461 29.700 -0.241 0.000 0.745 167 E HN 0.420 nan 8.360 nan 0.000 0.458 168 I N 0.533 120.929 120.570 -0.291 0.000 2.226 168 I HA -0.227 3.946 4.170 0.004 0.000 0.245 168 I C 2.524 178.556 176.117 -0.141 0.000 1.100 168 I CA 0.658 61.841 61.300 -0.195 0.000 1.374 168 I CB -0.189 37.727 38.000 -0.139 0.000 1.057 168 I HN 0.017 nan 8.210 nan 0.000 0.413 169 V N 0.493 120.288 119.914 -0.198 0.000 2.515 169 V HA -0.244 3.879 4.120 0.004 0.000 0.250 169 V C 2.484 178.494 176.094 -0.139 0.000 1.058 169 V CA 1.749 63.957 62.300 -0.153 0.000 1.064 169 V CB -0.342 31.347 31.823 -0.224 0.000 0.675 169 V HN 0.436 nan 8.190 nan 0.000 0.461 170 Q N -0.407 119.281 119.800 -0.188 0.000 2.119 170 Q HA -0.132 4.210 4.340 0.004 0.000 0.201 170 Q C 2.289 178.237 176.000 -0.088 0.000 0.972 170 Q CA 1.207 56.934 55.803 -0.127 0.000 0.847 170 Q CB -0.243 28.412 28.738 -0.138 0.000 0.903 170 Q HN 0.509 nan 8.270 nan 0.000 0.433 171 K N -0.416 119.927 120.400 -0.095 0.000 2.076 171 K HA 0.024 4.346 4.320 0.004 0.000 0.204 171 K C 2.063 178.634 176.600 -0.048 0.000 1.051 171 K CA 0.801 57.046 56.287 -0.069 0.000 0.949 171 K CB -0.109 32.344 32.500 -0.078 0.000 0.726 171 K HN 0.205 nan 8.250 nan 0.000 0.443 172 C N -0.168 119.104 119.300 -0.047 0.000 2.820 172 C HA 0.282 4.744 4.460 0.004 0.000 0.323 172 C C 1.455 176.438 174.990 -0.011 0.000 1.279 172 C CA -0.606 58.397 59.018 -0.025 0.000 1.790 172 C CB -0.329 27.400 27.740 -0.019 0.000 2.328 172 C HN 0.361 nan 8.230 nan 0.000 0.579 173 G N 1.512 110.306 108.800 -0.011 0.000 2.569 173 G HA2 0.418 4.380 3.960 0.004 0.000 0.249 173 G HA3 0.418 4.380 3.960 0.004 0.000 0.249 173 G C 0.270 175.178 174.900 0.014 0.000 1.216 173 G CA 0.342 45.449 45.100 0.012 0.000 0.845 173 G HN 0.542 nan 8.290 nan 0.000 0.568 174 S N 0.014 115.730 115.700 0.026 0.000 2.634 174 S HA 0.168 4.640 4.470 0.004 0.000 0.261 174 S C 1.116 175.737 174.600 0.034 0.000 1.271 174 S CA -0.016 58.200 58.200 0.026 0.000 0.985 174 S CB 1.277 64.495 63.200 0.030 0.000 0.968 174 S HN 0.683 nan 8.310 nan 0.000 0.568 175 E N 0.275 120.493 120.200 0.030 0.000 2.130 175 E HA -0.238 4.115 4.350 0.004 0.000 0.196 175 E C 2.183 178.815 176.600 0.054 0.000 0.998 175 E CA 1.349 57.770 56.400 0.035 0.000 0.806 175 E CB -0.186 29.529 29.700 0.026 0.000 0.738 175 E HN 0.655 nan 8.360 nan 0.000 0.459 176 R N 1.261 121.796 120.500 0.059 0.000 2.073 176 R HA -0.179 4.163 4.340 0.004 0.000 0.234 176 R C 1.913 178.276 176.300 0.105 0.000 1.134 176 R CA 1.659 57.807 56.100 0.080 0.000 0.952 176 R CB 0.025 30.372 30.300 0.079 0.000 0.850 176 R HN 0.024 nan 8.270 nan 0.000 0.433 177 E N -0.024 120.235 120.200 0.099 0.000 2.106 177 E HA -0.112 4.240 4.350 0.004 0.000 0.192 177 E C 1.770 178.465 176.600 0.159 0.000 0.984 177 E CA 1.349 57.825 56.400 0.126 0.000 0.806 177 E CB 0.095 29.857 29.700 0.103 0.000 0.750 177 E HN 0.286 nan 8.360 nan 0.000 0.458 178 K N 0.171 120.639 120.400 0.113 0.000 2.097 178 K HA -0.111 4.211 4.320 0.004 0.000 0.205 178 K C 2.248 178.935 176.600 0.145 0.000 1.050 178 K CA 0.978 57.332 56.287 0.112 0.000 0.938 178 K CB -0.084 32.447 32.500 0.052 0.000 0.718 178 K HN -0.009 nan 8.250 nan 0.000 0.442 179 R N 1.014 121.585 120.500 0.119 0.000 2.073 179 R HA -0.154 4.189 4.340 0.004 0.000 0.234 179 R C 2.277 178.662 176.300 0.142 0.000 1.134 179 R CA 1.526 57.696 56.100 0.116 0.000 0.952 179 R CB -0.300 30.059 30.300 0.098 0.000 0.850 179 R HN 0.184 nan 8.270 nan 0.000 0.433 180 A N 0.289 123.204 122.820 0.158 0.000 1.917 180 A HA -0.225 4.097 4.320 0.004 0.000 0.219 180 A C 2.067 179.735 177.584 0.140 0.000 1.182 180 A CA 1.531 53.660 52.037 0.154 0.000 0.633 180 A CB -0.860 18.234 19.000 0.158 0.000 0.819 180 A HN 0.524 nan 8.150 nan 0.000 0.448 181 F N 0.275 120.269 119.950 0.072 0.000 2.186 181 F HA -0.115 4.418 4.527 0.010 0.000 0.299 181 F C 2.346 178.176 175.800 0.050 0.000 1.090 181 F CA 1.671 59.711 58.000 0.066 0.000 1.307 181 F CB 0.128 39.165 39.000 0.060 0.000 1.019 181 F HN 0.177 nan 8.300 nan 0.000 0.489 182 E N 0.383 120.740 120.200 0.262 0.000 2.150 182 E HA -0.161 4.191 4.350 0.004 0.000 0.193 182 E C 2.336 178.975 176.600 0.064 0.000 0.985 182 E CA 0.992 57.490 56.400 0.163 0.000 0.814 182 E CB -0.442 29.331 29.700 0.122 0.000 0.752 182 E HN 0.490 nan 8.360 nan 0.000 0.466 183 I N 0.883 121.481 120.570 0.046 0.000 2.226 183 I HA -0.192 3.981 4.170 0.004 0.000 0.245 183 I C 1.465 177.506 176.117 -0.127 0.000 1.100 183 I CA 0.411 61.703 61.300 -0.013 0.000 1.374 183 I CB -0.148 37.879 38.000 0.045 0.000 1.057 183 I HN -0.013 nan 8.210 nan 0.000 0.413 187 K N 1.326 121.520 120.400 -0.344 0.000 2.283 187 K HA 0.036 4.359 4.320 0.004 0.000 0.202 187 K C 1.993 178.391 176.600 -0.335 0.000 1.048 187 K CA 1.033 57.014 56.287 -0.511 0.000 0.948 187 K CB 0.017 31.738 32.500 -1.299 0.000 0.742 187 K HN 0.467 nan 8.250 nan 0.000 0.458 188 I N -3.306 117.125 120.570 -0.232 0.000 3.812 188 I HA 0.278 4.450 4.170 0.004 0.000 0.320 188 I C 0.668 176.811 176.117 0.044 0.000 1.276 188 I CA 0.345 61.624 61.300 -0.034 0.000 1.164 188 I CB -0.111 37.816 38.000 -0.122 0.000 1.009 188 I HN 0.094 nan 8.210 nan 0.000 0.431 189 G N 0.989 109.782 108.800 -0.011 0.000 2.160 189 G HA2 -0.196 3.766 3.960 0.004 0.000 0.244 189 G HA3 -0.196 3.766 3.960 0.004 0.000 0.244 189 G C -0.144 174.775 174.900 0.033 0.000 1.022 189 G CA 0.143 45.258 45.100 0.025 0.000 0.741 189 G HN 0.525 nan 8.290 nan 0.000 0.508 190 E N 0.000 120.205 120.200 0.009 0.000 2.725 190 E HA 0.000 4.352 4.350 0.004 0.000 0.291 190 E CA 0.000 56.421 56.400 0.035 0.000 0.976 190 E CB 0.000 29.724 29.700 0.040 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440