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 1k4f_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FXIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFWLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGIIG 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.296 176.300 -0.007 0.000 1.140 19 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 19 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 20 G N 0.460 109.261 108.800 0.002 0.000 2.545 20 G HA2 0.273 4.233 3.960 -0.000 0.000 0.212 20 G HA3 0.273 4.233 3.960 -0.000 0.000 0.212 20 G C 0.266 175.170 174.900 0.006 0.000 1.144 20 G CA 1.030 46.132 45.100 0.003 0.000 0.813 20 G HN 0.886 nan 8.290 nan 0.000 0.531 21 S N -1.548 114.159 115.700 0.012 0.000 2.588 21 S HA 0.696 5.166 4.470 -0.000 0.000 0.269 21 S C -1.470 173.140 174.600 0.016 0.000 1.157 21 S CA -0.831 57.376 58.200 0.011 0.000 0.824 21 S CB 2.143 65.349 63.200 0.009 0.000 1.126 21 S HN 0.397 nan 8.310 nan 0.000 0.464 22 I N 0.761 121.337 120.570 0.009 0.000 2.722 22 I HA 0.705 4.875 4.170 -0.000 0.000 0.295 22 I C -1.517 174.595 176.117 -0.009 0.000 1.161 22 I CA -0.107 61.198 61.300 0.009 0.000 1.032 22 I CB 2.304 40.313 38.000 0.015 0.000 1.244 22 I HN 0.910 nan 8.210 nan 0.000 0.421 23 T N 4.765 119.303 114.554 -0.026 0.000 2.909 23 T HA 0.305 4.655 4.350 -0.000 0.000 0.299 23 T C -1.176 173.471 174.700 -0.089 0.000 1.073 23 T CA -0.517 61.552 62.100 -0.052 0.000 0.999 23 T CB 1.885 70.717 68.868 -0.059 0.000 1.098 23 T HN 0.585 nan 8.240 nan 0.000 0.477 24 E N 1.699 121.845 120.200 -0.089 0.000 2.227 24 E HA 0.274 4.624 4.350 -0.000 0.000 0.282 24 E C -0.516 175.980 176.600 -0.174 0.000 1.015 24 E CA -0.365 55.968 56.400 -0.111 0.000 0.823 24 E CB 0.609 30.269 29.700 -0.067 0.000 1.081 24 E HN 0.606 nan 8.360 nan 0.000 0.396 25 N N 3.227 121.762 118.700 -0.274 0.000 2.746 25 N HA 0.047 4.787 4.740 -0.000 0.000 0.250 25 N C 0.451 175.813 175.510 -0.246 0.000 1.146 25 N CA -0.126 52.695 53.050 -0.381 0.000 0.828 25 N CB 0.633 38.613 38.487 -0.844 0.000 1.158 25 N HN 0.498 nan 8.380 nan 0.000 0.519 26 T N -1.307 113.184 114.554 -0.105 0.000 3.025 26 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 26 T C 1.956 176.691 174.700 0.058 0.000 1.126 26 T CA 1.306 63.399 62.100 -0.011 0.000 1.105 26 T CB -0.254 68.609 68.868 -0.008 0.000 0.884 26 T HN 0.422 nan 8.240 nan 0.000 0.522 27 S N -0.265 115.455 115.700 0.034 0.000 2.447 27 S HA -0.076 4.393 4.470 -0.000 0.000 0.233 27 S C 1.415 176.203 174.600 0.313 0.000 1.006 27 S CA 0.066 58.343 58.200 0.128 0.000 0.957 27 S CB -0.880 62.377 63.200 0.095 0.000 0.773 27 S HN 0.647 nan 8.310 nan 0.000 0.507 28 W N 2.782 124.171 121.300 0.149 0.000 2.961 28 W HA 0.304 4.964 4.660 -0.000 0.000 0.240 28 W C 1.429 178.158 176.519 0.350 0.000 1.305 28 W CA -0.841 56.642 57.345 0.230 0.000 1.465 28 W CB -1.222 28.422 29.460 0.307 0.000 1.135 28 W HN 0.400 nan 8.180 nan 0.000 0.688 29 N N 0.427 119.397 118.700 0.449 0.000 2.459 29 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 29 N C 1.742 177.467 175.510 0.359 0.000 1.046 29 N CA 0.786 54.074 53.050 0.397 0.000 0.904 29 N CB -0.235 38.359 38.487 0.178 0.000 0.964 29 N HN 0.316 nan 8.380 nan 0.000 0.444 30 K N 1.595 122.156 120.400 0.269 0.000 2.020 30 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 30 K C 1.208 177.875 176.600 0.112 0.000 1.050 30 K CA 1.326 57.709 56.287 0.161 0.000 0.929 30 K CB 0.147 32.724 32.500 0.128 0.000 0.714 30 K HN 0.012 nan 8.250 nan 0.000 0.443 31 E N -0.176 120.062 120.200 0.064 0.000 2.204 31 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 31 E C 1.976 178.497 176.600 -0.132 0.000 0.989 31 E CA 1.016 57.351 56.400 -0.110 0.000 0.824 31 E CB -0.207 29.323 29.700 -0.284 0.000 0.756 31 E HN 0.369 nan 8.360 nan 0.000 0.477 32 F N 1.314 121.298 119.950 0.057 0.000 2.098 32 F HA -0.080 4.447 4.527 -0.000 0.000 0.294 32 F C 2.696 178.522 175.800 0.044 0.000 1.107 32 F CA 0.999 59.041 58.000 0.070 0.000 1.234 32 F CB -0.471 38.589 39.000 0.099 0.000 1.002 32 F HN -0.117 nan 8.300 nan 0.000 0.472 33 S N 0.121 115.966 115.700 0.241 0.000 2.368 33 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 33 S C 2.329 176.976 174.600 0.077 0.000 1.030 33 S CA 1.073 59.354 58.200 0.136 0.000 0.999 33 S CB -0.774 62.493 63.200 0.112 0.000 0.844 33 S HN 0.359 nan 8.310 nan 0.000 0.459 34 A N 1.462 124.314 122.820 0.052 0.000 1.940 34 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 34 A C 1.807 179.390 177.584 -0.002 0.000 1.176 34 A CA 1.293 53.337 52.037 0.012 0.000 0.631 34 A CB -0.252 18.741 19.000 -0.013 0.000 0.814 34 A HN 0.389 nan 8.150 nan 0.000 0.446 35 E N -1.316 118.882 120.200 -0.003 0.000 2.476 35 E HA 0.367 4.717 4.350 -0.000 0.000 0.196 35 E C 0.588 177.201 176.600 0.021 0.000 1.029 35 E CA 0.524 56.916 56.400 -0.014 0.000 0.896 35 E CB -0.080 29.588 29.700 -0.052 0.000 1.012 35 E HN 0.803 nan 8.360 nan 0.000 0.475 36 A N 0.645 123.494 122.820 0.048 0.000 2.610 36 A HA -0.172 4.148 4.320 -0.000 0.000 0.299 36 A C 0.108 177.740 177.584 0.080 0.000 1.487 36 A CA 0.557 52.629 52.037 0.059 0.000 0.743 36 A CB -2.122 16.899 19.000 0.035 0.000 1.070 36 A HN 0.072 nan 8.150 nan 0.000 0.439 37 V N 0.402 120.398 119.914 0.137 0.000 2.555 37 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 37 V C 0.368 176.605 176.094 0.239 0.000 1.038 37 V CA -0.583 61.828 62.300 0.186 0.000 0.887 37 V CB 1.992 33.954 31.823 0.230 0.000 0.991 37 V HN 0.620 nan 8.190 nan 0.000 0.434 38 N N 2.754 121.535 118.700 0.135 0.000 2.457 38 N HA 0.717 5.457 4.740 -0.000 0.000 0.250 38 N C 0.058 175.563 175.510 -0.008 0.000 0.982 38 N CA -0.106 52.970 53.050 0.042 0.000 0.941 38 N CB 1.639 40.130 38.487 0.007 0.000 1.120 38 N HN 0.966 nan 8.380 nan 0.000 0.505 39 G N 0.363 109.084 108.800 -0.132 0.000 2.489 39 G HA2 0.502 4.462 3.960 -0.000 0.000 0.305 39 G HA3 0.502 4.462 3.960 -0.000 0.000 0.305 39 G C -1.999 172.610 174.900 -0.484 0.000 1.311 39 G CA -0.317 44.644 45.100 -0.232 0.000 0.813 39 G HN 0.395 nan 8.290 nan 0.000 0.480 40 V N -0.629 119.089 119.914 -0.328 0.000 3.049 40 V HA 0.861 4.981 4.120 -0.000 0.000 0.309 40 V C -1.995 174.282 176.094 0.304 0.000 1.148 40 V CA -0.902 61.331 62.300 -0.112 0.000 0.990 40 V CB 2.062 33.846 31.823 -0.065 0.000 1.039 40 V HN 1.080 nan 8.190 nan 0.000 0.430 41 F N 4.828 125.002 119.950 0.374 0.000 2.547 41 F HA 0.817 5.344 4.527 -0.000 0.000 0.316 41 F C -0.983 175.103 175.800 0.477 0.000 1.121 41 F CA -0.713 57.600 58.000 0.521 0.000 0.911 41 F CB 2.077 41.433 39.000 0.593 0.000 1.179 41 F HN 0.326 nan 8.300 nan 0.000 0.443 42 V N 6.960 126.782 119.914 -0.153 0.000 2.487 42 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 42 V C -1.320 174.567 176.094 -0.344 0.000 1.028 42 V CA -0.726 61.525 62.300 -0.081 0.000 0.860 42 V CB 1.641 33.507 31.823 0.072 0.000 0.991 42 V HN 0.651 nan 8.190 nan 0.000 0.427 43 L N 6.029 127.192 121.223 -0.100 0.000 2.406 43 L HA 0.785 5.125 4.340 -0.000 0.000 0.272 43 L C -0.786 176.205 176.870 0.202 0.000 0.980 43 L CA 0.168 55.017 54.840 0.015 0.000 0.831 43 L CB 1.461 43.575 42.059 0.090 0.000 1.253 43 L HN 0.776 nan 8.230 nan 0.000 0.406 44 c N 3.750 122.496 118.600 0.243 0.000 2.455 44 c HA 0.545 5.114 4.570 -0.000 0.000 0.320 44 c C -0.181 174.049 174.090 0.234 0.000 1.226 44 c CA -1.092 55.379 56.329 0.237 0.000 1.569 44 c CB 1.496 44.145 42.510 0.232 0.000 2.200 44 c HN 0.812 nan 8.230 nan 0.000 0.491 45 K N 1.674 122.167 120.400 0.155 0.000 2.211 45 K HA 0.243 4.563 4.320 -0.000 0.000 0.275 45 K C 1.094 177.668 176.600 -0.042 0.000 1.024 45 K CA -0.061 56.202 56.287 -0.040 0.000 0.887 45 K CB 1.068 33.578 32.500 0.017 0.000 1.084 45 K HN 0.770 nan 8.250 nan 0.000 0.463 46 S N 2.369 117.985 115.700 -0.141 0.000 2.353 46 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 46 S C 1.813 176.406 174.600 -0.011 0.000 1.035 46 S CA 2.279 60.481 58.200 0.003 0.000 1.025 46 S CB -0.245 62.921 63.200 -0.057 0.000 0.902 46 S HN 0.835 nan 8.310 nan 0.000 0.440 47 S N 1.530 117.190 115.700 -0.067 0.000 2.353 47 S HA -0.139 4.330 4.470 -0.000 0.000 0.222 47 S C 2.066 176.663 174.600 -0.006 0.000 1.035 47 S CA 1.920 60.102 58.200 -0.030 0.000 1.025 47 S CB -1.178 61.997 63.200 -0.042 0.000 0.902 47 S HN 0.755 nan 8.310 nan 0.000 0.440 48 S N 0.565 116.263 115.700 -0.003 0.000 2.527 48 S HA 0.238 4.708 4.470 -0.000 0.000 0.222 48 S C 0.873 175.485 174.600 0.021 0.000 0.985 48 S CA 0.703 58.912 58.200 0.015 0.000 0.921 48 S CB -0.533 62.683 63.200 0.026 0.000 0.772 48 S HN 0.508 nan 8.310 nan 0.000 0.529 49 K N 1.389 121.805 120.400 0.026 0.000 3.160 49 K HA -0.159 4.161 4.320 -0.000 0.000 0.280 49 K C -0.338 176.285 176.600 0.039 0.000 1.154 49 K CA 0.837 57.143 56.287 0.033 0.000 0.822 49 K CB -2.227 30.283 32.500 0.017 0.000 1.239 49 K HN 0.778 nan 8.250 nan 0.000 0.489 50 S N -1.296 114.435 115.700 0.052 0.000 2.501 50 S HA 0.787 5.257 4.470 -0.000 0.000 0.301 50 S C 0.245 174.895 174.600 0.083 0.000 1.096 50 S CA -0.657 57.576 58.200 0.055 0.000 1.063 50 S CB 1.890 65.118 63.200 0.047 0.000 1.042 50 S HN 0.261 nan 8.310 nan 0.000 0.494 51 c N 1.562 120.204 118.600 0.071 0.000 2.595 51 c HA 1.027 5.597 4.570 -0.000 0.000 0.338 51 c C 0.417 174.544 174.090 0.062 0.000 1.219 51 c CA -0.477 55.907 56.329 0.091 0.000 1.811 51 c CB 0.963 43.522 42.510 0.081 0.000 2.313 51 c HN 1.184 nan 8.230 nan 0.000 0.499 52 A N 0.772 123.644 122.820 0.086 0.000 2.449 52 A HA 0.900 5.220 4.320 -0.000 0.000 0.302 52 A C -0.678 176.939 177.584 0.056 0.000 1.048 52 A CA -0.252 51.767 52.037 -0.029 0.000 0.708 52 A CB 1.821 20.732 19.000 -0.147 0.000 1.274 52 A HN 0.914 nan 8.150 nan 0.000 0.410 53 T N -0.146 114.382 114.554 -0.044 0.000 2.868 53 T HA 0.366 4.716 4.350 -0.000 0.000 0.306 53 T C 0.497 175.241 174.700 0.074 0.000 1.224 53 T CA -0.025 62.173 62.100 0.164 0.000 1.012 53 T CB 1.088 70.035 68.868 0.132 0.000 1.221 53 T HN 0.835 nan 8.240 nan 0.000 0.499 54 N N 1.851 120.724 118.700 0.289 0.000 2.446 54 N HA 0.013 4.753 4.740 -0.000 0.000 0.179 54 N C -0.127 175.395 175.510 0.019 0.000 1.054 54 N CA 0.455 53.609 53.050 0.172 0.000 0.905 54 N CB 0.364 39.033 38.487 0.304 0.000 0.973 54 N HN 0.672 nan 8.380 nan 0.000 0.448 55 D N 0.072 120.478 120.400 0.011 0.000 2.365 55 D HA 0.168 4.808 4.640 -0.000 0.000 0.235 55 D C 0.810 177.108 176.300 -0.004 0.000 1.368 55 D CA -0.351 53.633 54.000 -0.027 0.000 1.001 55 D CB 1.318 42.069 40.800 -0.081 0.000 1.364 55 D HN -0.109 nan 8.370 nan 0.000 0.577 56 L N 2.329 123.549 121.223 -0.006 0.000 2.042 56 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 56 L C 2.642 179.515 176.870 0.005 0.000 1.076 56 L CA 1.748 56.589 54.840 0.003 0.000 0.749 56 L CB -0.255 41.801 42.059 -0.006 0.000 0.893 56 L HN 0.446 nan 8.230 nan 0.000 0.432 57 A N 0.020 122.838 122.820 -0.004 0.000 1.858 57 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 57 A C 2.437 180.024 177.584 0.005 0.000 1.190 57 A CA 1.879 53.913 52.037 -0.004 0.000 0.617 57 A CB -0.587 18.406 19.000 -0.011 0.000 0.827 57 A HN 0.337 nan 8.150 nan 0.000 0.443 58 R N -0.519 119.985 120.500 0.007 0.000 2.148 58 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 58 R C 2.186 178.526 176.300 0.068 0.000 1.103 58 R CA 1.105 57.227 56.100 0.038 0.000 0.983 58 R CB -0.346 29.958 30.300 0.006 0.000 0.874 58 R HN 0.457 nan 8.270 nan 0.000 0.451 59 A N -0.265 122.587 122.820 0.053 0.000 2.024 59 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 59 A C 1.917 179.554 177.584 0.089 0.000 1.164 59 A CA 1.826 53.913 52.037 0.083 0.000 0.643 59 A CB -0.159 18.885 19.000 0.073 0.000 0.806 59 A HN 0.349 nan 8.150 nan 0.000 0.451 60 S N -1.249 114.484 115.700 0.054 0.000 2.535 60 S HA 0.126 4.596 4.470 -0.000 0.000 0.214 60 S C 0.769 175.377 174.600 0.013 0.000 0.980 60 S CA -0.240 57.982 58.200 0.038 0.000 0.907 60 S CB 0.007 63.216 63.200 0.016 0.000 0.790 60 S HN 0.584 nan 8.310 nan 0.000 0.510 61 K N 2.574 122.974 120.400 0.001 0.000 2.350 61 K HA 0.083 4.403 4.320 -0.000 0.000 0.279 61 K C -0.546 175.941 176.600 -0.189 0.000 1.027 61 K CA 0.122 56.329 56.287 -0.133 0.000 0.969 61 K CB 0.431 32.818 32.500 -0.187 0.000 0.954 61 K HN 0.233 nan 8.250 nan 0.000 0.474 62 E N 3.222 123.263 120.200 -0.263 0.000 2.197 62 E HA 0.187 4.537 4.350 -0.000 0.000 0.281 62 E C -1.176 175.249 176.600 -0.292 0.000 0.995 62 E CA -0.475 55.849 56.400 -0.128 0.000 0.808 62 E CB 0.904 30.579 29.700 -0.040 0.000 1.093 62 E HN 0.387 nan 8.360 nan 0.000 0.394 63 Y N 0.592 121.032 120.300 0.232 0.000 2.602 63 Y HA 0.304 4.854 4.550 -0.000 0.000 0.342 63 Y C 0.171 176.295 175.900 0.373 0.000 1.029 63 Y CA -1.127 57.120 58.100 0.246 0.000 1.080 63 Y CB 1.067 39.621 38.460 0.156 0.000 1.284 63 Y HN 0.340 nan 8.280 nan 0.000 0.485 64 L N 4.628 126.143 121.223 0.486 0.000 2.540 64 L HA 0.004 4.344 4.340 -0.000 0.000 0.276 64 L C -1.301 175.911 176.870 0.569 0.000 1.212 64 L CA -0.901 54.180 54.840 0.401 0.000 0.893 64 L CB 0.656 42.885 42.059 0.283 0.000 1.138 64 L HN 0.516 nan 8.230 nan 0.000 0.491 65 P HA -0.104 nan 4.420 nan 0.000 0.225 65 P C 0.714 178.135 177.300 0.201 0.000 1.156 65 P CA 1.211 64.421 63.100 0.185 0.000 0.787 65 P CB 0.280 32.135 31.700 0.257 0.000 0.802 66 A N 0.251 123.279 122.820 0.347 0.000 5.821 66 A HA -0.254 4.066 4.320 -0.000 0.000 0.282 66 A C 1.757 179.562 177.584 0.368 0.000 2.032 66 A CA 1.542 53.791 52.037 0.353 0.000 0.715 66 A CB -2.404 16.819 19.000 0.370 0.000 1.178 66 A HN 0.187 nan 8.150 nan 0.000 0.370 67 S N 0.342 116.208 115.700 0.277 0.000 2.537 67 S HA -0.026 4.444 4.470 -0.000 0.000 0.240 67 S C 1.840 176.445 174.600 0.007 0.000 0.981 67 S CA 1.971 60.254 58.200 0.138 0.000 0.948 67 S CB -0.809 62.469 63.200 0.131 0.000 0.759 67 S HN 1.648 nan 8.310 nan 0.000 0.531 68 T N -0.658 113.907 114.554 0.018 0.000 3.007 68 T HA 0.040 4.390 4.350 -0.000 0.000 0.270 68 T C 0.612 175.257 174.700 -0.092 0.000 1.107 68 T CA 0.117 62.173 62.100 -0.074 0.000 1.118 68 T CB -0.491 68.223 68.868 -0.256 0.000 0.889 68 T HN 0.233 nan 8.240 nan 0.000 0.506 72 P HA -0.126 nan 4.420 nan 0.000 0.217 72 P C 1.012 178.071 177.300 -0.403 0.000 1.150 72 P CA 1.805 64.737 63.100 -0.280 0.000 0.832 72 P CB -0.231 31.028 31.700 -0.735 0.000 0.787 73 N N 0.040 118.258 118.700 -0.802 0.000 2.104 73 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 73 N C 1.906 177.345 175.510 -0.118 0.000 1.024 73 N CA 1.178 53.932 53.050 -0.493 0.000 0.853 73 N CB -0.232 37.933 38.487 -0.536 0.000 1.008 73 N HN -0.012 nan 8.380 nan 0.000 0.424 74 A N 1.115 123.942 122.820 0.012 0.000 1.902 74 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 74 A C 2.098 179.679 177.584 -0.005 0.000 1.181 74 A CA 0.943 53.043 52.037 0.105 0.000 0.623 74 A CB -0.601 18.506 19.000 0.179 0.000 0.818 74 A HN 0.326 nan 8.150 nan 0.000 0.443 75 I N -0.319 120.237 120.570 -0.023 0.000 2.179 75 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 75 I C 2.283 178.350 176.117 -0.083 0.000 1.088 75 I CA 1.410 62.699 61.300 -0.018 0.000 1.357 75 I CB -0.370 37.642 38.000 0.021 0.000 1.051 75 I HN 0.302 nan 8.210 nan 0.000 0.409 76 I N 0.705 121.186 120.570 -0.148 0.000 2.252 76 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 76 I C 2.694 178.643 176.117 -0.281 0.000 1.102 76 I CA 1.522 62.573 61.300 -0.415 0.000 1.385 76 I CB -0.898 36.878 38.000 -0.372 0.000 1.064 76 I HN 0.256 nan 8.210 nan 0.000 0.414 77 G N 1.081 109.792 108.800 -0.148 0.000 2.422 77 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 77 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 77 G C 1.726 176.584 174.900 -0.070 0.000 1.146 77 G CA 0.545 45.589 45.100 -0.094 0.000 0.769 77 G HN 0.252 nan 8.290 nan 0.000 0.547 78 L N -0.311 120.872 121.223 -0.066 0.000 2.044 78 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 78 L C 2.784 179.624 176.870 -0.049 0.000 1.075 78 L CA 1.199 56.014 54.840 -0.041 0.000 0.747 78 L CB -0.271 41.771 42.059 -0.028 0.000 0.903 78 L HN 0.163 nan 8.230 nan 0.000 0.435 79 E N 0.044 120.189 120.200 -0.092 0.000 2.153 79 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 79 E C 2.023 178.609 176.600 -0.024 0.000 0.988 79 E CA 1.751 58.111 56.400 -0.067 0.000 0.811 79 E CB -0.103 29.508 29.700 -0.150 0.000 0.746 79 E HN 0.498 nan 8.360 nan 0.000 0.466 80 T N -4.157 110.358 114.554 -0.065 0.000 3.100 80 T HA 0.230 4.580 4.350 -0.000 0.000 0.253 80 T C 1.588 176.297 174.700 0.014 0.000 1.118 80 T CA 0.654 62.761 62.100 0.013 0.000 1.058 80 T CB 0.167 69.043 68.868 0.012 0.000 0.953 80 T HN 0.275 nan 8.240 nan 0.000 0.515 81 G N 0.400 109.198 108.800 -0.003 0.000 2.176 81 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.253 81 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.253 81 G C 0.939 175.841 174.900 0.002 0.000 0.979 81 G CA 0.245 45.346 45.100 0.002 0.000 0.641 81 G HN 0.504 nan 8.290 nan 0.000 0.530 82 V N 0.680 120.595 119.914 0.002 0.000 2.332 82 V HA 0.026 4.146 4.120 -0.000 0.000 0.248 82 V C 1.696 177.804 176.094 0.023 0.000 1.055 82 V CA 2.010 64.318 62.300 0.013 0.000 1.038 82 V CB -0.208 31.620 31.823 0.009 0.000 0.651 82 V HN 0.519 nan 8.190 nan 0.000 0.450 83 I N 0.252 120.833 120.570 0.018 0.000 2.321 83 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 83 I C 1.189 177.301 176.117 -0.009 0.000 0.998 83 I CA -0.069 61.254 61.300 0.039 0.000 1.227 83 I CB 1.441 39.487 38.000 0.076 0.000 1.368 83 I HN 0.032 nan 8.210 nan 0.000 0.466 84 K N 5.414 125.787 120.400 -0.044 0.000 1.984 84 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 84 K C 0.232 176.807 176.600 -0.041 0.000 1.046 84 K CA 1.699 57.959 56.287 -0.044 0.000 0.934 84 K CB 0.235 32.699 32.500 -0.061 0.000 0.717 84 K HN 0.906 nan 8.250 nan 0.000 0.438 85 N N -2.229 116.437 118.700 -0.058 0.000 3.395 85 N HA -0.100 4.640 4.740 -0.000 0.000 0.293 85 N C -0.344 175.111 175.510 -0.092 0.000 1.489 85 N CA -0.433 52.575 53.050 -0.071 0.000 0.871 85 N CB 0.249 38.688 38.487 -0.080 0.000 1.649 85 N HN -0.019 nan 8.380 nan 0.000 0.501 86 E N -0.417 119.682 120.200 -0.169 0.000 2.472 86 E HA -0.160 4.190 4.350 -0.000 0.000 0.200 86 E C -0.050 176.459 176.600 -0.152 0.000 1.046 86 E CA 1.331 57.631 56.400 -0.167 0.000 0.871 86 E CB -0.512 29.053 29.700 -0.224 0.000 0.806 86 E HN 0.785 nan 8.360 nan 0.000 0.533 87 H N -0.017 119.038 119.070 -0.025 0.000 2.586 87 H HA 0.168 4.724 4.556 -0.000 0.000 0.273 87 H C 0.583 175.856 175.328 -0.092 0.000 0.997 87 H CA -0.374 55.650 56.048 -0.039 0.000 1.177 87 H CB 0.553 30.297 29.762 -0.030 0.000 1.471 87 H HN 0.136 nan 8.280 nan 0.000 0.538 88 Q N 1.871 121.630 119.800 -0.068 0.000 2.337 88 Q HA 0.128 4.468 4.340 -0.000 0.000 0.270 88 Q C -0.849 174.938 176.000 -0.356 0.000 1.002 88 Q CA -0.133 55.520 55.803 -0.250 0.000 0.888 88 Q CB 0.789 29.277 28.738 -0.417 0.000 1.222 88 Q HN 0.097 nan 8.270 nan 0.000 0.400 89 V N 5.417 125.134 119.914 -0.328 0.000 2.384 89 V HA 0.263 4.383 4.120 -0.000 0.000 0.287 89 V C -0.762 175.143 176.094 -0.316 0.000 1.020 89 V CA -0.550 61.613 62.300 -0.229 0.000 0.850 89 V CB 0.822 32.607 31.823 -0.064 0.000 0.987 89 V HN 0.626 nan 8.190 nan 0.000 0.436 90 F N 4.770 124.733 119.950 0.023 0.000 2.405 90 F HA 0.376 4.903 4.527 -0.000 0.000 0.358 90 F C 1.026 176.870 175.800 0.073 0.000 1.151 90 F CA -0.584 57.429 58.000 0.021 0.000 1.161 90 F CB 0.408 39.399 39.000 -0.015 0.000 1.245 90 F HN 0.275 nan 8.300 nan 0.000 0.545 91 K N 2.318 122.827 120.400 0.182 0.000 2.350 91 K HA -0.031 4.289 4.320 -0.000 0.000 0.279 91 K C -0.480 176.282 176.600 0.271 0.000 1.027 91 K CA -0.339 56.059 56.287 0.187 0.000 0.969 91 K CB 0.826 33.388 32.500 0.103 0.000 0.954 91 K HN 0.631 nan 8.250 nan 0.000 0.474 92 W N 4.580 125.934 121.300 0.090 0.000 2.322 92 W HA 0.070 4.729 4.660 -0.000 0.000 0.307 92 W C 0.354 176.915 176.519 0.070 0.000 1.220 92 W CA -0.930 56.469 57.345 0.090 0.000 1.210 92 W CB 0.471 29.990 29.460 0.099 0.000 1.223 92 W HN 0.655 nan 8.180 nan 0.000 0.511 93 D N 2.634 122.879 120.400 -0.257 0.000 2.349 93 D HA 0.134 4.773 4.640 -0.000 0.000 0.224 93 D C 1.712 177.570 176.300 -0.737 0.000 1.029 93 D CA 0.688 54.470 54.000 -0.365 0.000 0.879 93 D CB -0.143 40.562 40.800 -0.158 0.000 0.906 93 D HN 0.738 nan 8.370 nan 0.000 0.528 94 G N -0.441 107.289 108.800 -1.785 0.000 2.241 94 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 94 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 94 G C 0.259 174.614 174.900 -0.909 0.000 0.998 94 G CA 0.041 44.027 45.100 -1.857 0.000 0.621 94 G HN 0.392 nan 8.290 nan 0.000 0.519 95 K N 1.904 122.060 120.400 -0.407 0.000 2.382 95 K HA 0.485 4.805 4.320 -0.000 0.000 0.275 95 K C -2.199 174.658 176.600 0.429 0.000 1.009 95 K CA -1.483 54.838 56.287 0.058 0.000 0.970 95 K CB 0.390 32.937 32.500 0.079 0.000 0.934 95 K HN 0.136 nan 8.250 nan 0.000 0.479 96 P HA 0.018 nan 4.420 nan 0.000 0.265 96 P C -0.764 176.719 177.300 0.305 0.000 1.193 96 P CA 0.287 63.584 63.100 0.328 0.000 0.765 96 P CB 0.635 32.449 31.700 0.189 0.000 0.823 97 R N 2.118 122.776 120.500 0.264 0.000 2.778 97 R HA 0.545 4.885 4.340 -0.000 0.000 0.277 97 R C 1.324 177.715 176.300 0.151 0.000 0.977 97 R CA -0.757 55.505 56.100 0.271 0.000 0.950 97 R CB 1.376 31.885 30.300 0.347 0.000 1.165 97 R HN 0.377 nan 8.270 nan 0.000 0.474 98 A N 2.620 125.564 122.820 0.207 0.000 2.009 98 A HA -0.162 4.158 4.320 -0.000 0.000 0.222 98 A C 0.665 178.079 177.584 -0.284 0.000 1.175 98 A CA 1.612 53.665 52.037 0.028 0.000 0.651 98 A CB -0.219 18.890 19.000 0.181 0.000 0.815 98 A HN 0.551 nan 8.150 nan 0.000 0.459 99 M N -2.362 116.886 119.600 -0.586 0.000 2.457 99 M HA 0.248 4.728 4.480 -0.000 0.000 0.300 99 M C 0.724 176.723 176.300 -0.503 0.000 1.141 99 M CA -0.448 54.381 55.300 -0.785 0.000 0.901 99 M CB 2.273 33.918 32.600 -1.590 0.000 1.687 99 M HN 0.223 nan 8.290 nan 0.000 0.449 100 K N 1.513 121.704 120.400 -0.348 0.000 2.147 100 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 100 K C 1.187 177.635 176.600 -0.252 0.000 1.049 100 K CA 1.763 57.903 56.287 -0.244 0.000 0.936 100 K CB 0.256 32.656 32.500 -0.167 0.000 0.722 100 K HN 0.697 nan 8.250 nan 0.000 0.446 101 Q N -0.916 118.711 119.800 -0.288 0.000 2.364 101 Q HA -0.122 4.218 4.340 -0.000 0.000 0.207 101 Q C 0.945 176.953 176.000 0.014 0.000 0.970 101 Q CA 0.727 56.440 55.803 -0.151 0.000 0.888 101 Q CB 0.134 28.798 28.738 -0.123 0.000 0.951 101 Q HN 0.477 nan 8.270 nan 0.000 0.469 102 W N 0.881 122.080 121.300 -0.168 0.000 3.197 102 W HA 0.117 4.777 4.660 -0.000 0.000 0.274 102 W C 0.080 176.327 176.519 -0.453 0.000 1.297 102 W CA -0.158 57.071 57.345 -0.194 0.000 1.662 102 W CB 0.111 29.506 29.460 -0.107 0.000 1.106 102 W HN 0.062 nan 8.180 nan 0.000 0.663 103 E N 2.317 122.213 120.200 -0.507 0.000 1.972 103 E HA 0.233 4.583 4.350 -0.000 0.000 0.292 103 E C 0.405 176.375 176.600 -1.049 0.000 1.193 103 E CA 0.056 55.555 56.400 -1.501 0.000 1.228 103 E CB -0.328 28.508 29.700 -1.440 0.000 1.167 103 E HN 0.203 nan 8.360 nan 0.000 0.479 104 R N -0.118 120.083 120.500 -0.498 0.000 2.828 104 R HA 0.224 4.564 4.340 -0.000 0.000 0.280 104 R C -1.650 174.744 176.300 0.157 0.000 1.020 104 R CA -1.021 55.077 56.100 -0.004 0.000 0.855 104 R CB 0.497 30.787 30.300 -0.017 0.000 1.278 104 R HN -0.132 nan 8.270 nan 0.000 0.495 105 D N 0.996 121.522 120.400 0.210 0.000 2.382 105 D HA 0.427 5.067 4.640 -0.000 0.000 0.240 105 D C -0.211 176.190 176.300 0.169 0.000 1.146 105 D CA 0.299 54.423 54.000 0.206 0.000 0.897 105 D CB 0.808 41.706 40.800 0.162 0.000 1.197 105 D HN 0.337 nan 8.370 nan 0.000 0.432 106 L N 0.432 121.779 121.223 0.207 0.000 2.434 106 L HA 0.360 4.700 4.340 -0.000 0.000 0.260 106 L C 0.568 177.608 176.870 0.284 0.000 0.983 106 L CA -0.846 54.122 54.840 0.213 0.000 0.820 106 L CB 2.292 44.469 42.059 0.197 0.000 1.361 106 L HN 0.391 nan 8.230 nan 0.000 0.410 107 T N -1.808 112.884 114.554 0.230 0.000 2.849 107 T HA 0.295 4.645 4.350 -0.000 0.000 0.276 107 T C 0.809 175.714 174.700 0.342 0.000 0.971 107 T CA -0.645 61.591 62.100 0.226 0.000 0.949 107 T CB 1.096 70.053 68.868 0.149 0.000 1.093 107 T HN 0.452 nan 8.240 nan 0.000 0.545 108 L N 0.456 121.882 121.223 0.338 0.000 2.012 108 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 108 L C 2.874 179.873 176.870 0.215 0.000 1.073 108 L CA 2.022 57.058 54.840 0.327 0.000 0.748 108 L CB -1.033 41.171 42.059 0.241 0.000 0.891 108 L HN 0.865 nan 8.230 nan 0.000 0.431 109 R N -0.789 119.809 120.500 0.164 0.000 2.081 109 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 109 R C 2.187 178.564 176.300 0.128 0.000 1.131 109 R CA 1.450 57.626 56.100 0.128 0.000 0.960 109 R CB -0.934 29.424 30.300 0.098 0.000 0.856 109 R HN 0.486 nan 8.270 nan 0.000 0.436 110 G N 0.187 109.070 108.800 0.139 0.000 2.446 110 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 110 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 110 G C 1.580 176.561 174.900 0.134 0.000 1.168 110 G CA 0.819 45.998 45.100 0.130 0.000 0.771 110 G HN 0.502 nan 8.290 nan 0.000 0.551 111 A N 0.520 123.428 122.820 0.147 0.000 1.933 111 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 111 A C 2.414 180.088 177.584 0.151 0.000 1.175 111 A CA 1.284 53.397 52.037 0.126 0.000 0.628 111 A CB -0.306 18.731 19.000 0.061 0.000 0.814 111 A HN 0.398 nan 8.150 nan 0.000 0.444 112 I N -0.745 119.921 120.570 0.161 0.000 2.233 112 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 112 I C 2.648 178.794 176.117 0.048 0.000 1.093 112 I CA 0.973 62.299 61.300 0.042 0.000 1.380 112 I CB -0.352 37.684 38.000 0.060 0.000 1.067 112 I HN 0.309 nan 8.210 nan 0.000 0.413 113 Q N 0.391 120.242 119.800 0.086 0.000 2.096 113 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 113 Q C 2.183 178.255 176.000 0.120 0.000 0.982 113 Q CA 1.859 57.719 55.803 0.094 0.000 0.850 113 Q CB -0.490 28.300 28.738 0.087 0.000 0.901 113 Q HN 0.599 nan 8.270 nan 0.000 0.422 114 V N -3.125 116.880 119.914 0.151 0.000 3.647 114 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 114 V C 0.747 177.044 176.094 0.338 0.000 1.314 114 V CA 0.472 62.919 62.300 0.244 0.000 1.125 114 V CB 0.174 32.181 31.823 0.306 0.000 0.907 114 V HN 0.236 nan 8.190 nan 0.000 0.434 115 S N 0.835 116.629 115.700 0.156 0.000 3.628 115 S HA -0.203 4.267 4.470 -0.000 0.000 0.373 115 S C 0.563 175.075 174.600 -0.147 0.000 0.968 115 S CA 0.441 58.676 58.200 0.060 0.000 1.215 115 S CB -1.566 61.744 63.200 0.184 0.000 0.912 115 S HN 2.185 nan 8.310 nan 0.000 0.495 116 A N 2.270 124.842 122.820 -0.413 0.000 2.785 116 A HA 0.483 4.802 4.320 -0.000 0.000 0.294 116 A C 1.477 178.595 177.584 -0.776 0.000 1.597 116 A CA 0.234 51.563 52.037 -1.181 0.000 1.283 116 A CB -0.016 18.615 19.000 -0.616 0.000 1.088 116 A HN 0.913 nan 8.150 nan 0.000 0.568 117 V N 4.250 123.575 119.914 -0.982 0.000 2.282 117 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 117 V C 0.127 176.123 176.094 -0.162 0.000 1.057 117 V CA 2.690 64.783 62.300 -0.344 0.000 1.032 117 V CB -1.423 30.265 31.823 -0.225 0.000 0.645 117 V HN 0.741 nan 8.190 nan 0.000 0.447 118 P HA -0.133 nan 4.420 nan 0.000 0.217 118 P C 1.858 179.123 177.300 -0.058 0.000 1.148 118 P CA 1.498 64.556 63.100 -0.070 0.000 0.828 118 P CB -0.104 31.594 31.700 -0.003 0.000 0.783 119 V N -1.094 118.730 119.914 -0.150 0.000 2.343 119 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 119 V C 2.416 178.283 176.094 -0.378 0.000 1.051 119 V CA 1.740 63.867 62.300 -0.289 0.000 1.036 119 V CB -1.401 30.142 31.823 -0.468 0.000 0.654 119 V HN -0.055 nan 8.190 nan 0.000 0.451 120 F N -0.219 119.590 119.950 -0.235 0.000 2.456 120 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 120 F C 2.492 178.303 175.800 0.020 0.000 1.104 120 F CA 0.881 58.777 58.000 -0.174 0.000 1.435 120 F CB -0.179 38.688 39.000 -0.222 0.000 1.078 120 F HN 0.145 nan 8.300 nan 0.000 0.546 121 Q N -0.373 119.582 119.800 0.259 0.000 2.123 121 Q HA -0.232 4.108 4.340 -0.000 0.000 0.199 121 Q C 2.108 178.204 176.000 0.161 0.000 0.966 121 Q CA 1.265 57.250 55.803 0.304 0.000 0.845 121 Q CB -0.222 28.619 28.738 0.171 0.000 0.907 121 Q HN 0.260 nan 8.270 nan 0.000 0.439 122 Q N 1.219 121.057 119.800 0.064 0.000 2.084 122 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 122 Q C 1.724 177.738 176.000 0.024 0.000 0.978 122 Q CA 1.482 57.308 55.803 0.039 0.000 0.844 122 Q CB -0.232 28.516 28.738 0.016 0.000 0.898 122 Q HN 0.407 nan 8.270 nan 0.000 0.426 123 I N 0.155 120.693 120.570 -0.053 0.000 2.163 123 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 123 I C 2.222 178.356 176.117 0.028 0.000 1.085 123 I CA 1.129 62.386 61.300 -0.072 0.000 1.347 123 I CB -0.572 37.270 38.000 -0.264 0.000 1.044 123 I HN 0.299 nan 8.210 nan 0.000 0.408 124 A N 0.762 123.643 122.820 0.101 0.000 1.908 124 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 124 A C 2.396 180.099 177.584 0.199 0.000 1.181 124 A CA 1.640 53.803 52.037 0.210 0.000 0.627 124 A CB -0.623 18.608 19.000 0.385 0.000 0.818 124 A HN 0.330 nan 8.150 nan 0.000 0.445 125 R N -0.463 120.135 120.500 0.163 0.000 2.096 125 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 125 R C 2.072 178.430 176.300 0.097 0.000 1.127 125 R CA 1.571 57.748 56.100 0.128 0.000 0.968 125 R CB -0.310 30.051 30.300 0.101 0.000 0.861 125 R HN 0.691 nan 8.270 nan 0.000 0.440 126 E N 0.102 120.349 120.200 0.078 0.000 2.152 126 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 126 E C 2.041 178.680 176.600 0.064 0.000 0.983 126 E CA 0.932 57.369 56.400 0.061 0.000 0.818 126 E CB 0.111 29.839 29.700 0.047 0.000 0.758 126 E HN 0.094 nan 8.360 nan 0.000 0.467 127 V N 0.525 120.484 119.914 0.075 0.000 2.295 127 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 127 V C 1.156 177.307 176.094 0.095 0.000 1.049 127 V CA 1.378 63.727 62.300 0.081 0.000 1.024 127 V CB -0.985 30.892 31.823 0.090 0.000 0.648 127 V HN 0.520 nan 8.190 nan 0.000 0.447 128 G N -0.505 108.362 108.800 0.111 0.000 2.712 128 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 128 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 128 G C 0.258 175.216 174.900 0.096 0.000 1.321 128 G CA 0.206 45.364 45.100 0.097 0.000 0.813 128 G HN 0.359 nan 8.290 nan 0.000 0.599 129 E N -0.421 119.821 120.200 0.071 0.000 2.077 129 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 129 E C 2.635 179.238 176.600 0.004 0.000 0.989 129 E CA 1.976 58.395 56.400 0.031 0.000 0.800 129 E CB -0.085 29.623 29.700 0.013 0.000 0.746 129 E HN 0.534 nan 8.360 nan 0.000 0.452 130 V N 1.022 120.942 119.914 0.010 0.000 2.255 130 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 130 V C 2.461 178.550 176.094 -0.008 0.000 1.051 130 V CA 2.270 64.565 62.300 -0.008 0.000 1.018 130 V CB -0.522 31.298 31.823 -0.005 0.000 0.641 130 V HN 0.275 nan 8.190 nan 0.000 0.445 131 R N -1.022 119.499 120.500 0.035 0.000 2.092 131 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 131 R C 2.255 178.642 176.300 0.146 0.000 1.119 131 R CA 1.633 57.782 56.100 0.082 0.000 0.970 131 R CB -0.420 29.978 30.300 0.164 0.000 0.864 131 R HN 0.392 nan 8.270 nan 0.000 0.440 132 M N 1.081 120.752 119.600 0.119 0.000 2.108 132 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 132 M C 2.175 178.486 176.300 0.018 0.000 1.066 132 M CA 1.790 57.159 55.300 0.114 0.000 1.107 132 M CB -0.215 32.453 32.600 0.112 0.000 1.356 132 M HN -0.077 nan 8.290 nan 0.000 0.406 133 Q N 0.182 119.954 119.800 -0.046 0.000 2.084 133 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 133 Q C 2.080 178.019 176.000 -0.103 0.000 0.978 133 Q CA 2.311 58.062 55.803 -0.086 0.000 0.844 133 Q CB -0.354 28.332 28.738 -0.086 0.000 0.898 133 Q HN 0.618 nan 8.270 nan 0.000 0.426 134 K N -1.195 119.123 120.400 -0.136 0.000 2.032 134 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 134 K C 1.790 178.169 176.600 -0.369 0.000 1.048 134 K CA 1.623 57.759 56.287 -0.253 0.000 0.927 134 K CB -0.280 32.014 32.500 -0.343 0.000 0.712 134 K HN 0.280 nan 8.250 nan 0.000 0.441 135 Y N 1.063 121.192 120.300 -0.284 0.000 2.242 135 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 135 Y C 2.023 177.484 175.900 -0.733 0.000 1.137 135 Y CA 1.029 58.763 58.100 -0.610 0.000 1.181 135 Y CB -0.085 37.974 38.460 -0.670 0.000 0.989 135 Y HN 0.017 nan 8.280 nan 0.000 0.527 136 L N -0.109 120.990 121.223 -0.207 0.000 2.201 136 L HA -0.194 4.145 4.340 -0.000 0.000 0.212 136 L C 2.381 179.276 176.870 0.042 0.000 1.105 136 L CA 1.351 56.175 54.840 -0.027 0.000 0.775 136 L CB -0.416 41.682 42.059 0.065 0.000 0.913 136 L HN 0.181 nan 8.230 nan 0.000 0.440 137 K N 0.865 121.239 120.400 -0.042 0.000 2.062 137 K HA -0.141 4.178 4.320 -0.000 0.000 0.205 137 K C 2.090 178.704 176.600 0.023 0.000 1.051 137 K CA 1.052 57.334 56.287 -0.008 0.000 0.941 137 K CB 0.166 32.634 32.500 -0.052 0.000 0.719 137 K HN 0.134 nan 8.250 nan 0.000 0.440 138 K N -0.317 120.058 120.400 -0.042 0.000 2.097 138 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 138 K C 1.664 178.463 176.600 0.332 0.000 1.049 138 K CA 1.120 57.444 56.287 0.061 0.000 0.933 138 K CB -0.048 32.436 32.500 -0.027 0.000 0.717 138 K HN 0.121 nan 8.250 nan 0.000 0.442 139 F N 1.022 121.078 119.950 0.177 0.000 2.780 139 F HA 0.115 4.642 4.527 -0.000 0.000 0.299 139 F C 0.729 176.677 175.800 0.248 0.000 1.146 139 F CA -0.260 57.901 58.000 0.269 0.000 1.428 139 F CB -0.643 38.585 39.000 0.380 0.000 1.115 139 F HN -0.196 nan 8.300 nan 0.000 0.583 140 S N -0.208 115.693 115.700 0.334 0.000 3.631 140 S HA -0.296 4.174 4.470 -0.000 0.000 0.366 140 S C -0.157 174.575 174.600 0.220 0.000 0.993 140 S CA 0.083 58.410 58.200 0.211 0.000 1.167 140 S CB -2.455 60.837 63.200 0.154 0.000 0.909 140 S HN 0.473 nan 8.310 nan 0.000 0.478 141 Y N 2.229 122.606 120.300 0.128 0.000 2.600 141 Y HA 0.442 4.992 4.550 -0.000 0.000 0.351 141 Y C 1.216 177.145 175.900 0.048 0.000 1.042 141 Y CA 1.123 59.254 58.100 0.052 0.000 1.333 141 Y CB -0.192 38.301 38.460 0.055 0.000 1.172 141 Y HN 0.661 nan 8.280 nan 0.000 0.517 142 G N 4.654 113.353 108.800 -0.169 0.000 2.582 142 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.288 142 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.288 142 G C 0.741 175.655 174.900 0.023 0.000 1.247 142 G CA 0.533 45.583 45.100 -0.083 0.000 0.972 142 G HN 0.900 nan 8.290 nan 0.000 0.557 143 N N 1.154 119.880 118.700 0.044 0.000 2.461 143 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 143 N C 1.156 176.693 175.510 0.044 0.000 1.134 143 N CA 1.350 54.422 53.050 0.037 0.000 0.878 143 N CB -0.204 38.300 38.487 0.027 0.000 0.972 143 N HN 1.022 nan 8.380 nan 0.000 0.456 144 Q N -0.822 119.027 119.800 0.082 0.000 2.437 144 Q HA -0.275 4.065 4.340 -0.000 0.000 0.274 144 Q C -0.942 175.046 176.000 -0.019 0.000 1.165 144 Q CA 0.803 56.640 55.803 0.058 0.000 0.925 144 Q CB -2.510 26.254 28.738 0.044 0.000 1.327 144 Q HN 0.704 nan 8.270 nan 0.000 0.505 145 N N 0.904 119.594 118.700 -0.015 0.000 2.485 145 N HA 0.394 5.133 4.740 -0.000 0.000 0.243 145 N C 0.628 176.065 175.510 -0.122 0.000 0.987 145 N CA -0.269 52.750 53.050 -0.053 0.000 0.940 145 N CB 0.519 39.001 38.487 -0.010 0.000 1.122 145 N HN 0.387 nan 8.380 nan 0.000 0.509 146 I N 1.031 121.435 120.570 -0.276 0.000 3.889 146 I HA 0.280 4.450 4.170 -0.000 0.000 0.332 146 I C 0.213 176.177 176.117 -0.254 0.000 1.493 146 I CA -0.661 60.284 61.300 -0.592 0.000 1.158 146 I CB -0.032 37.252 38.000 -1.194 0.000 1.117 146 I HN 0.226 nan 8.210 nan 0.000 0.411 147 S N 0.605 116.249 115.700 -0.094 0.000 2.593 147 S HA 0.594 5.063 4.470 -0.000 0.000 0.269 147 S C 1.066 175.685 174.600 0.032 0.000 1.334 147 S CA 0.319 58.504 58.200 -0.025 0.000 1.015 147 S CB 1.094 64.281 63.200 -0.022 0.000 0.912 147 S HN 1.017 nan 8.310 nan 0.000 0.541 148 G N -0.334 108.485 108.800 0.031 0.000 2.164 148 G HA2 0.415 4.375 3.960 -0.000 0.000 0.212 148 G HA3 0.415 4.375 3.960 -0.000 0.000 0.212 148 G C 0.695 175.620 174.900 0.041 0.000 1.031 148 G CA -0.136 44.983 45.100 0.031 0.000 0.730 148 G HN 2.495 nan 8.290 nan 0.000 0.501 149 G N -1.509 107.330 108.800 0.066 0.000 3.444 149 G HA2 0.199 4.159 3.960 -0.000 0.000 0.685 149 G HA3 0.199 4.159 3.960 -0.000 0.000 0.685 149 G C 0.495 175.503 174.900 0.180 0.000 1.145 149 G CA -0.041 45.103 45.100 0.072 0.000 0.973 149 G HN 1.415 nan 8.290 nan 0.000 0.525 150 I N 1.085 121.777 120.570 0.203 0.000 2.567 150 I HA 0.007 4.177 4.170 -0.000 0.000 0.257 150 I C 1.857 178.210 176.117 0.392 0.000 1.184 150 I CA 2.121 63.641 61.300 0.366 0.000 1.451 150 I CB 0.063 38.212 38.000 0.248 0.000 1.089 150 I HN 0.609 nan 8.210 nan 0.000 0.441 151 D N -0.521 119.956 120.400 0.127 0.000 2.463 151 D HA 0.048 4.688 4.640 -0.000 0.000 0.224 151 D C 0.849 176.793 176.300 -0.595 0.000 1.174 151 D CA -0.016 53.969 54.000 -0.025 0.000 0.829 151 D CB -0.327 40.499 40.800 0.043 0.000 0.993 151 D HN 0.555 nan 8.370 nan 0.000 0.497 152 K N -0.337 119.635 120.400 -0.714 0.000 2.617 152 K HA 0.069 4.389 4.320 -0.000 0.000 0.184 152 K C 0.526 176.679 176.600 -0.745 0.000 1.295 152 K CA -0.415 55.301 56.287 -0.952 0.000 1.112 152 K CB -1.057 31.155 32.500 -0.479 0.000 1.069 152 K HN 0.071 nan 8.250 nan 0.000 0.570 153 F N 1.126 120.842 119.950 -0.390 0.000 2.269 153 F HA 0.037 4.564 4.527 -0.000 0.000 0.301 153 F C 1.690 177.386 175.800 -0.172 0.000 1.082 153 F CA 0.455 58.342 58.000 -0.188 0.000 1.360 153 F CB -0.762 38.200 39.000 -0.063 0.000 1.041 153 F HN 0.235 nan 8.300 nan 0.000 0.512 154 W N 0.425 121.320 121.300 -0.675 0.000 3.003 154 W HA 0.372 5.032 4.660 -0.000 0.000 0.257 154 W C 0.855 177.261 176.519 -0.188 0.000 1.308 154 W CA 0.033 57.111 57.345 -0.445 0.000 1.529 154 W CB -0.728 28.230 29.460 -0.836 0.000 1.115 154 W HN 0.038 nan 8.180 nan 0.000 0.659 155 L N 1.119 121.911 121.223 -0.718 0.000 2.388 155 L HA 0.197 4.537 4.340 -0.000 0.000 0.209 155 L C 2.061 178.794 176.870 -0.227 0.000 1.061 155 L CA 1.342 55.910 54.840 -0.452 0.000 0.834 155 L CB -0.217 41.455 42.059 -0.645 0.000 1.029 155 L HN 0.186 nan 8.230 nan 0.000 0.473 156 E N -0.655 119.409 120.200 -0.228 0.000 2.794 156 E HA 0.189 4.539 4.350 -0.000 0.000 0.203 156 E C 0.609 177.169 176.600 -0.067 0.000 0.953 156 E CA 0.042 56.372 56.400 -0.116 0.000 1.284 156 E CB 0.197 29.823 29.700 -0.123 0.000 1.077 156 E HN 0.132 nan 8.360 nan 0.000 0.508 157 G N 0.919 109.687 108.800 -0.053 0.000 2.630 157 G HA2 0.097 4.057 3.960 -0.000 0.000 0.223 157 G HA3 0.097 4.057 3.960 -0.000 0.000 0.223 157 G C 0.574 175.505 174.900 0.052 0.000 1.434 157 G CA -0.164 44.947 45.100 0.020 0.000 1.057 157 G HN 0.009 nan 8.290 nan 0.000 0.570 158 Q N -0.866 118.977 119.800 0.071 0.000 2.282 158 Q HA 0.192 4.531 4.340 -0.000 0.000 0.206 158 Q C 0.275 176.325 176.000 0.083 0.000 0.878 158 Q CA -0.511 55.328 55.803 0.060 0.000 0.944 158 Q CB 0.331 29.088 28.738 0.032 0.000 1.100 158 Q HN 0.247 nan 8.270 nan 0.000 0.509 159 L N 2.349 123.654 121.223 0.136 0.000 2.410 159 L HA 0.138 4.478 4.340 -0.000 0.000 0.273 159 L C -0.438 176.537 176.870 0.175 0.000 1.152 159 L CA 0.662 55.603 54.840 0.168 0.000 0.855 159 L CB 0.313 42.536 42.059 0.273 0.000 1.129 159 L HN -0.085 nan 8.230 nan 0.000 0.463 160 R N 6.261 126.852 120.500 0.151 0.000 2.673 160 R HA 0.625 4.964 4.340 -0.000 0.000 0.281 160 R C -1.393 174.974 176.300 0.113 0.000 0.991 160 R CA -0.721 55.469 56.100 0.150 0.000 0.896 160 R CB 2.028 32.375 30.300 0.078 0.000 1.201 160 R HN 0.791 nan 8.270 nan 0.000 0.457 161 I N 0.434 121.097 120.570 0.155 0.000 2.827 161 I HA 0.314 4.484 4.170 -0.000 0.000 0.298 161 I C -0.356 175.915 176.117 0.256 0.000 1.235 161 I CA -0.367 60.958 61.300 0.042 0.000 1.021 161 I CB 2.405 40.240 38.000 -0.276 0.000 1.259 161 I HN 0.821 nan 8.210 nan 0.000 0.427 162 S N 5.001 120.809 115.700 0.180 0.000 2.713 162 S HA 0.627 5.096 4.470 -0.000 0.000 0.283 162 S C 1.017 175.842 174.600 0.375 0.000 1.161 162 S CA 0.018 58.395 58.200 0.295 0.000 0.999 162 S CB 1.746 65.029 63.200 0.139 0.000 1.039 162 S HN 0.840 nan 8.310 nan 0.000 0.548 163 A N 0.881 123.950 122.820 0.415 0.000 1.902 163 A HA 0.017 4.336 4.320 -0.000 0.000 0.217 163 A C 2.099 179.817 177.584 0.223 0.000 1.181 163 A CA 1.668 53.949 52.037 0.407 0.000 0.623 163 A CB -1.360 17.827 19.000 0.312 0.000 0.818 163 A HN 0.790 nan 8.150 nan 0.000 0.443 164 V N 0.530 120.534 119.914 0.150 0.000 2.343 164 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 164 V C 2.325 178.453 176.094 0.056 0.000 1.051 164 V CA 2.236 64.589 62.300 0.088 0.000 1.036 164 V CB -1.085 30.775 31.823 0.062 0.000 0.654 164 V HN 0.781 nan 8.190 nan 0.000 0.451 165 N N -0.707 118.021 118.700 0.046 0.000 2.166 165 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 165 N C 2.003 177.505 175.510 -0.014 0.000 1.019 165 N CA 0.887 53.933 53.050 -0.007 0.000 0.856 165 N CB 0.035 38.486 38.487 -0.060 0.000 0.993 165 N HN 0.469 nan 8.380 nan 0.000 0.426 166 Q N 0.325 120.125 119.800 0.000 0.000 2.050 166 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 166 Q C 2.414 178.459 176.000 0.074 0.000 0.980 166 Q CA 1.762 57.572 55.803 0.012 0.000 0.840 166 Q CB -0.408 28.337 28.738 0.011 0.000 0.898 166 Q HN 0.512 nan 8.270 nan 0.000 0.424 167 V N -1.664 118.281 119.914 0.053 0.000 2.515 167 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 167 V C 1.823 177.821 176.094 -0.160 0.000 1.058 167 V CA 1.668 63.965 62.300 -0.005 0.000 1.064 167 V CB -0.677 31.184 31.823 0.063 0.000 0.675 167 V HN 0.188 nan 8.190 nan 0.000 0.461 168 E N 0.134 120.280 120.200 -0.090 0.000 2.051 168 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 168 E C 1.904 178.415 176.600 -0.150 0.000 0.991 168 E CA 1.651 57.971 56.400 -0.134 0.000 0.799 168 E CB -0.310 29.363 29.700 -0.045 0.000 0.748 168 E HN 0.702 nan 8.360 nan 0.000 0.449 169 F N 1.421 121.260 119.950 -0.186 0.000 2.102 169 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 169 F C 1.848 177.498 175.800 -0.251 0.000 1.105 169 F CA 1.300 59.200 58.000 -0.167 0.000 1.239 169 F CB -0.158 38.799 39.000 -0.072 0.000 0.991 169 F HN -0.085 nan 8.300 nan 0.000 0.474 170 L N 0.144 121.183 121.223 -0.306 0.000 2.083 170 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 170 L C 2.512 178.934 176.870 -0.745 0.000 1.083 170 L CA 1.821 56.395 54.840 -0.444 0.000 0.752 170 L CB -0.894 41.128 42.059 -0.060 0.000 0.899 170 L HN 0.293 nan 8.230 nan 0.000 0.433 171 E N 0.107 119.716 120.200 -0.985 0.000 2.072 171 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 171 E C 2.207 178.428 176.600 -0.632 0.000 0.985 171 E CA 1.440 57.057 56.400 -1.305 0.000 0.801 171 E CB 0.134 29.068 29.700 -1.278 0.000 0.750 171 E HN 0.351 nan 8.360 nan 0.000 0.452 172 S N 0.797 116.172 115.700 -0.542 0.000 2.368 172 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 172 S C 1.822 176.132 174.600 -0.484 0.000 1.030 172 S CA 1.073 59.016 58.200 -0.427 0.000 0.999 172 S CB -0.354 62.620 63.200 -0.376 0.000 0.844 172 S HN 0.295 nan 8.310 nan 0.000 0.459 173 L N 1.013 121.841 121.223 -0.658 0.000 1.994 173 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 173 L C 2.047 178.616 176.870 -0.502 0.000 1.071 173 L CA 1.878 56.350 54.840 -0.613 0.000 0.745 173 L CB -1.152 40.484 42.059 -0.705 0.000 0.892 173 L HN 0.389 nan 8.230 nan 0.000 0.431 174 Y N 0.059 119.912 120.300 -0.745 0.000 2.151 174 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 174 Y C 1.997 177.682 175.900 -0.358 0.000 1.166 174 Y CA 2.087 59.784 58.100 -0.672 0.000 1.163 174 Y CB -0.398 37.635 38.460 -0.712 0.000 0.974 174 Y HN 0.242 nan 8.280 nan 0.000 0.511 175 L N 0.775 121.734 121.223 -0.440 0.000 2.599 175 L HA -0.039 4.301 4.340 -0.000 0.000 0.230 175 L C 0.304 176.985 176.870 -0.315 0.000 1.141 175 L CA 0.592 55.193 54.840 -0.399 0.000 0.877 175 L CB -0.515 41.418 42.059 -0.211 0.000 1.009 175 L HN 0.298 nan 8.230 nan 0.000 0.447 176 N N 0.500 119.010 118.700 -0.316 0.000 2.747 176 N HA -0.211 4.528 4.740 -0.000 0.000 0.249 176 N C 0.554 175.952 175.510 -0.188 0.000 1.107 176 N CA 0.929 53.837 53.050 -0.236 0.000 0.707 176 N CB -1.074 37.298 38.487 -0.191 0.000 1.054 176 N HN 0.473 nan 8.380 nan 0.000 0.555 177 K N 0.042 120.317 120.400 -0.207 0.000 2.374 177 K HA 0.242 4.561 4.320 -0.000 0.000 0.196 177 K C 0.901 177.424 176.600 -0.129 0.000 1.023 177 K CA 0.034 56.231 56.287 -0.149 0.000 1.103 177 K CB 0.513 32.927 32.500 -0.144 0.000 0.848 177 K HN 0.212 nan 8.250 nan 0.000 0.528 178 L N 0.720 121.830 121.223 -0.188 0.000 2.464 178 L HA 0.044 4.384 4.340 -0.000 0.000 0.264 178 L C 0.927 177.816 176.870 0.032 0.000 1.199 178 L CA -0.201 54.545 54.840 -0.156 0.000 0.818 178 L CB 0.882 42.673 42.059 -0.447 0.000 1.102 178 L HN -0.048 nan 8.230 nan 0.000 0.473 179 S N 1.351 117.198 115.700 0.245 0.000 4.120 179 S HA 0.486 4.956 4.470 -0.000 0.000 0.215 179 S C -0.200 174.603 174.600 0.338 0.000 1.347 179 S CA -0.257 58.103 58.200 0.266 0.000 0.889 179 S CB -0.901 62.462 63.200 0.271 0.000 1.585 179 S HN 0.608 nan 8.310 nan 0.000 0.447 180 A N 1.899 124.832 122.820 0.188 0.000 2.610 180 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 180 A C -0.052 177.566 177.584 0.057 0.000 1.086 180 A CA -0.728 51.402 52.037 0.155 0.000 0.677 180 A CB 0.627 19.711 19.000 0.140 0.000 1.278 180 A HN 0.813 nan 8.150 nan 0.000 0.414 181 S N 0.308 116.032 115.700 0.040 0.000 2.568 181 S HA 0.166 4.636 4.470 -0.000 0.000 0.282 181 S C 0.951 175.540 174.600 -0.019 0.000 1.338 181 S CA 0.546 58.752 58.200 0.010 0.000 1.045 181 S CB 0.890 64.095 63.200 0.009 0.000 0.873 181 S HN 0.971 nan 8.310 nan 0.000 0.516 182 K N 1.472 121.853 120.400 -0.031 0.000 2.097 182 K HA -0.212 4.107 4.320 -0.000 0.000 0.206 182 K C 2.067 178.640 176.600 -0.045 0.000 1.049 182 K CA 1.764 58.019 56.287 -0.054 0.000 0.933 182 K CB -0.280 32.186 32.500 -0.056 0.000 0.717 182 K HN 0.877 nan 8.250 nan 0.000 0.442 183 E N 0.292 120.474 120.200 -0.030 0.000 2.085 183 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 183 E C 1.553 178.137 176.600 -0.026 0.000 0.994 183 E CA 1.440 57.825 56.400 -0.025 0.000 0.801 183 E CB 0.022 29.711 29.700 -0.018 0.000 0.743 183 E HN 0.359 nan 8.360 nan 0.000 0.453 184 N N 0.410 119.096 118.700 -0.024 0.000 2.216 184 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 184 N C 1.777 177.268 175.510 -0.031 0.000 1.017 184 N CA 1.014 54.050 53.050 -0.023 0.000 0.861 184 N CB -0.155 38.322 38.487 -0.017 0.000 0.986 184 N HN 0.349 nan 8.380 nan 0.000 0.428 185 Q N 0.391 120.160 119.800 -0.051 0.000 2.119 185 Q HA 0.022 4.362 4.340 -0.000 0.000 0.201 185 Q C 2.132 178.105 176.000 -0.044 0.000 0.972 185 Q CA 0.735 56.490 55.803 -0.080 0.000 0.847 185 Q CB -0.061 28.597 28.738 -0.134 0.000 0.903 185 Q HN 0.338 nan 8.270 nan 0.000 0.433 186 L N 0.289 121.492 121.223 -0.033 0.000 2.083 186 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 186 L C 2.281 179.167 176.870 0.026 0.000 1.083 186 L CA 0.913 55.752 54.840 -0.001 0.000 0.752 186 L CB -0.314 41.738 42.059 -0.011 0.000 0.899 186 L HN 0.264 nan 8.230 nan 0.000 0.433 187 I N -0.939 119.634 120.570 0.006 0.000 2.179 187 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 187 I C 2.406 178.547 176.117 0.041 0.000 1.088 187 I CA 1.186 62.490 61.300 0.007 0.000 1.357 187 I CB -0.230 37.759 38.000 -0.018 0.000 1.051 187 I HN 0.028 nan 8.210 nan 0.000 0.409 188 V N 0.730 120.670 119.914 0.043 0.000 2.358 188 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 188 V C 2.383 178.555 176.094 0.131 0.000 1.047 188 V CA 1.710 64.053 62.300 0.072 0.000 1.035 188 V CB -0.661 31.187 31.823 0.041 0.000 0.658 188 V HN 0.373 nan 8.190 nan 0.000 0.452 189 K N -0.094 120.401 120.400 0.158 0.000 2.097 189 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 189 K C 2.229 179.025 176.600 0.327 0.000 1.049 189 K CA 1.768 58.231 56.287 0.295 0.000 0.933 189 K CB -0.170 32.487 32.500 0.262 0.000 0.717 189 K HN 0.566 nan 8.250 nan 0.000 0.442 190 E N 0.778 121.100 120.200 0.204 0.000 2.077 190 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 190 E C 1.814 178.477 176.600 0.105 0.000 0.989 190 E CA 1.110 57.602 56.400 0.153 0.000 0.800 190 E CB -0.047 29.708 29.700 0.090 0.000 0.746 190 E HN 0.317 nan 8.360 nan 0.000 0.452 191 A N 0.496 123.377 122.820 0.101 0.000 2.121 191 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 191 A C 1.946 179.573 177.584 0.071 0.000 1.154 191 A CA 0.690 52.777 52.037 0.083 0.000 0.679 191 A CB -0.272 18.784 19.000 0.094 0.000 0.795 191 A HN 0.312 nan 8.150 nan 0.000 0.458 192 L N -0.113 121.166 121.223 0.094 0.000 2.592 192 L HA 0.091 4.431 4.340 -0.000 0.000 0.227 192 L C 0.048 176.866 176.870 -0.087 0.000 1.127 192 L CA -0.370 54.496 54.840 0.043 0.000 0.884 192 L CB 0.227 42.328 42.059 0.071 0.000 1.065 192 L HN 0.042 nan 8.230 nan 0.000 0.457 193 V N 0.871 120.677 119.914 -0.180 0.000 2.540 193 V HA -0.056 4.064 4.120 -0.000 0.000 0.297 193 V C 1.434 177.427 176.094 -0.169 0.000 1.024 193 V CA 1.181 63.244 62.300 -0.395 0.000 1.105 193 V CB 0.871 32.480 31.823 -0.356 0.000 0.938 193 V HN 0.487 nan 8.190 nan 0.000 0.482 194 T N 0.585 115.059 114.554 -0.133 0.000 2.958 194 T HA 0.282 4.632 4.350 -0.000 0.000 0.256 194 T C 0.293 175.000 174.700 0.012 0.000 0.983 194 T CA -0.106 61.992 62.100 -0.004 0.000 0.924 194 T CB 0.494 69.428 68.868 0.110 0.000 1.136 194 T HN 0.600 nan 8.240 nan 0.000 0.506 195 E N 0.259 120.451 120.200 -0.013 0.000 2.291 195 E HA 0.622 4.972 4.350 -0.000 0.000 0.276 195 E C -1.952 174.618 176.600 -0.051 0.000 0.896 195 E CA -0.825 55.582 56.400 0.011 0.000 0.774 195 E CB 2.120 31.891 29.700 0.119 0.000 1.227 195 E HN 0.374 nan 8.360 nan 0.000 0.413 196 A N 2.690 125.450 122.820 -0.100 0.000 2.330 196 A HA 0.892 5.212 4.320 -0.000 0.000 0.313 196 A C -1.129 176.312 177.584 -0.240 0.000 1.124 196 A CA -0.066 51.879 52.037 -0.153 0.000 0.774 196 A CB 1.526 20.461 19.000 -0.108 0.000 1.198 196 A HN 0.581 nan 8.150 nan 0.000 0.465 197 A N 3.092 125.682 122.820 -0.383 0.000 2.515 197 A HA 0.858 5.178 4.320 -0.000 0.000 0.296 197 A C -2.366 175.039 177.584 -0.300 0.000 1.094 197 A CA -1.469 50.302 52.037 -0.443 0.000 0.718 197 A CB 0.652 19.112 19.000 -0.900 0.000 1.307 197 A HN 0.439 nan 8.150 nan 0.000 0.408 198 P HA -0.107 nan 4.420 nan 0.000 0.216 198 P C 0.780 178.042 177.300 -0.063 0.000 1.150 198 P CA 1.235 64.277 63.100 -0.097 0.000 0.837 198 P CB 0.392 32.055 31.700 -0.062 0.000 0.786 199 E N -1.819 118.338 120.200 -0.072 0.000 2.447 199 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 199 E C 0.126 176.825 176.600 0.165 0.000 1.028 199 E CA 0.314 56.748 56.400 0.055 0.000 0.876 199 E CB 0.083 29.856 29.700 0.122 0.000 0.885 199 E HN 0.454 nan 8.360 nan 0.000 0.500 200 Y N -2.137 118.183 120.300 0.034 0.000 2.565 200 Y HA 0.581 5.131 4.550 -0.000 0.000 0.330 200 Y C -1.639 174.279 175.900 0.030 0.000 1.150 200 Y CA -1.610 56.517 58.100 0.045 0.000 1.055 200 Y CB 0.614 39.099 38.460 0.042 0.000 1.337 200 Y HN -0.218 nan 8.280 nan 0.000 0.457 201 L N 3.234 124.601 121.223 0.240 0.000 2.362 201 L HA 0.861 5.201 4.340 -0.000 0.000 0.275 201 L C -1.527 175.428 176.870 0.142 0.000 0.998 201 L CA -0.891 54.016 54.840 0.112 0.000 0.820 201 L CB 2.100 44.209 42.059 0.083 0.000 1.270 201 L HN 0.696 nan 8.230 nan 0.000 0.415 202 V N 4.126 124.060 119.914 0.034 0.000 2.495 202 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 202 V C -0.942 174.982 176.094 -0.284 0.000 1.031 202 V CA -0.615 61.675 62.300 -0.016 0.000 0.871 202 V CB 1.490 33.388 31.823 0.124 0.000 0.988 202 V HN 0.739 nan 8.190 nan 0.000 0.432 203 H N 2.121 120.864 119.070 -0.545 0.000 2.489 203 H HA 0.807 5.363 4.556 -0.000 0.000 0.343 203 H C 0.017 174.989 175.328 -0.593 0.000 1.086 203 H CA -0.090 55.506 56.048 -0.754 0.000 1.198 203 H CB 1.867 30.580 29.762 -1.749 0.000 1.490 203 H HN 0.851 nan 8.280 nan 0.000 0.504 204 S N 2.026 117.605 115.700 -0.201 0.000 2.611 204 S HA 0.705 5.175 4.470 -0.000 0.000 0.268 204 S C -1.406 173.211 174.600 0.028 0.000 1.156 204 S CA -1.126 56.984 58.200 -0.150 0.000 0.817 204 S CB 2.532 65.698 63.200 -0.057 0.000 1.122 204 S HN 0.446 nan 8.310 nan 0.000 0.466 205 K N 1.060 121.501 120.400 0.067 0.000 2.550 205 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 205 K C -0.562 176.243 176.600 0.340 0.000 0.943 205 K CA -0.008 56.382 56.287 0.172 0.000 0.806 205 K CB 1.873 34.413 32.500 0.068 0.000 1.289 205 K HN 1.031 nan 8.250 nan 0.000 0.435 206 T N -0.216 114.578 114.554 0.400 0.000 2.881 206 T HA 0.868 5.218 4.350 -0.000 0.000 0.278 206 T C 0.318 175.233 174.700 0.359 0.000 0.982 206 T CA -0.549 61.829 62.100 0.464 0.000 0.989 206 T CB 1.581 70.651 68.868 0.337 0.000 1.058 206 T HN 0.623 nan 8.240 nan 0.000 0.529 207 G N -0.153 108.917 108.800 0.450 0.000 2.742 207 G HA2 0.571 4.530 3.960 -0.000 0.000 0.296 207 G HA3 0.571 4.530 3.960 -0.000 0.000 0.296 207 G C -2.146 173.104 174.900 0.583 0.000 1.436 207 G CA -0.777 44.601 45.100 0.462 0.000 0.928 207 G HN 0.758 nan 8.290 nan 0.000 0.520 208 F N 1.951 122.085 119.950 0.306 0.000 2.839 208 F HA 0.436 4.962 4.527 -0.000 0.000 0.344 208 F C 0.887 176.811 175.800 0.205 0.000 1.242 208 F CA -0.901 57.241 58.000 0.236 0.000 1.091 208 F CB 1.613 40.719 39.000 0.176 0.000 1.374 208 F HN 0.562 nan 8.300 nan 0.000 0.553 209 S N 3.116 118.782 115.700 -0.056 0.000 2.470 209 S HA 0.606 5.076 4.470 -0.000 0.000 0.225 209 S C 0.895 175.210 174.600 -0.475 0.000 1.006 209 S CA 0.560 58.661 58.200 -0.165 0.000 0.934 209 S CB -0.261 62.950 63.200 0.018 0.000 0.778 209 S HN 1.936 nan 8.310 nan 0.000 0.517 210 G N 0.185 108.386 108.800 -0.997 0.000 2.347 210 G HA2 0.078 4.038 3.960 -0.000 0.000 0.341 210 G HA3 0.078 4.038 3.960 -0.000 0.000 0.341 210 G C 0.113 174.830 174.900 -0.305 0.000 1.287 210 G CA -0.259 44.324 45.100 -0.862 0.000 0.984 210 G HN 0.981 nan 8.290 nan 0.000 0.526 211 V N -0.816 119.072 119.914 -0.043 0.000 3.573 211 V HA 0.506 4.626 4.120 -0.000 0.000 0.270 211 V C 1.922 178.046 176.094 0.051 0.000 1.221 211 V CA 1.348 63.712 62.300 0.106 0.000 1.163 211 V CB -0.993 30.903 31.823 0.121 0.000 0.847 211 V HN 2.812 nan 8.190 nan 0.000 0.468 212 G N 1.430 110.232 108.800 0.003 0.000 2.692 212 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 212 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 212 G C 0.049 174.959 174.900 0.017 0.000 1.340 212 G CA 0.511 45.618 45.100 0.012 0.000 0.896 212 G HN 1.393 nan 8.290 nan 0.000 0.570 213 T N -2.364 112.202 114.554 0.020 0.000 2.910 213 T HA 0.655 5.005 4.350 -0.000 0.000 0.279 213 T C 0.375 175.089 174.700 0.023 0.000 0.989 213 T CA 0.343 62.453 62.100 0.018 0.000 0.968 213 T CB 1.853 70.729 68.868 0.014 0.000 1.135 213 T HN 0.942 nan 8.240 nan 0.000 0.562 214 E N -0.190 120.022 120.200 0.019 0.000 2.376 214 E HA 0.241 4.591 4.350 -0.000 0.000 0.266 214 E C 0.059 176.671 176.600 0.020 0.000 1.009 214 E CA 0.276 56.688 56.400 0.020 0.000 0.902 214 E CB -0.106 29.604 29.700 0.016 0.000 0.972 214 E HN 0.780 nan 8.360 nan 0.000 0.439 215 S N 2.476 118.189 115.700 0.022 0.000 2.929 215 S HA -0.247 4.222 4.470 -0.000 0.000 0.271 215 S C -0.528 174.088 174.600 0.027 0.000 1.295 215 S CA 1.538 59.751 58.200 0.022 0.000 1.277 215 S CB -1.137 62.074 63.200 0.018 0.000 1.557 215 S HN 0.773 nan 8.310 nan 0.000 0.666 216 N N 1.170 119.888 118.700 0.030 0.000 2.750 216 N HA 0.330 5.069 4.740 -0.000 0.000 0.253 216 N C -2.759 172.777 175.510 0.043 0.000 1.408 216 N CA -1.060 52.013 53.050 0.038 0.000 0.780 216 N CB 1.379 39.886 38.487 0.033 0.000 1.191 216 N HN 0.238 nan 8.380 nan 0.000 0.511 217 P HA 0.132 nan 4.420 nan 0.000 0.271 217 P C 0.569 177.903 177.300 0.058 0.000 1.233 217 P CA -0.033 63.098 63.100 0.052 0.000 0.789 217 P CB 0.870 32.599 31.700 0.048 0.000 0.951 218 G N -0.186 108.654 108.800 0.066 0.000 2.516 218 G HA2 0.426 4.386 3.960 -0.000 0.000 0.276 218 G HA3 0.426 4.386 3.960 -0.000 0.000 0.276 218 G C -0.858 174.077 174.900 0.058 0.000 1.390 218 G CA -0.419 44.718 45.100 0.061 0.000 1.050 218 G HN 0.510 nan 8.290 nan 0.000 0.519 219 V N -1.058 118.896 119.914 0.066 0.000 2.789 219 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 219 V C -0.457 175.722 176.094 0.141 0.000 1.073 219 V CA -0.267 62.003 62.300 -0.051 0.000 0.921 219 V CB 1.695 33.371 31.823 -0.245 0.000 1.009 219 V HN 1.329 nan 8.190 nan 0.000 0.426 220 A N 5.317 128.176 122.820 0.066 0.000 2.355 220 A HA 0.907 5.227 4.320 -0.000 0.000 0.317 220 A C -1.658 176.066 177.584 0.233 0.000 1.094 220 A CA -0.547 51.661 52.037 0.286 0.000 0.764 220 A CB 1.083 20.229 19.000 0.243 0.000 1.230 220 A HN 0.889 nan 8.150 nan 0.000 0.448 221 W N 0.065 121.575 121.300 0.350 0.000 2.882 221 W HA 0.695 5.355 4.660 -0.000 0.000 0.345 221 W C -1.028 175.838 176.519 0.579 0.000 1.125 221 W CA -0.011 57.591 57.345 0.428 0.000 1.167 221 W CB 1.804 31.463 29.460 0.331 0.000 1.431 221 W HN 0.701 nan 8.180 nan 0.000 0.543 222 W N 3.538 125.293 121.300 0.757 0.000 3.089 222 W HA 0.534 5.194 4.660 -0.000 0.000 0.333 222 W C -1.697 175.221 176.519 0.665 0.000 1.053 222 W CA -1.441 56.248 57.345 0.572 0.000 1.257 222 W CB 0.692 30.404 29.460 0.419 0.000 1.281 222 W HN 0.331 nan 8.180 nan 0.000 0.427 223 V N 4.123 124.113 119.914 0.127 0.000 3.040 223 V HA 1.099 5.219 4.120 -0.000 0.000 0.312 223 V C -0.064 175.549 176.094 -0.803 0.000 1.115 223 V CA -0.130 62.018 62.300 -0.254 0.000 0.998 223 V CB 1.338 33.145 31.823 -0.027 0.000 1.042 223 V HN 1.257 nan 8.190 nan 0.000 0.433 224 G N 1.456 109.488 108.800 -1.280 0.000 2.367 224 G HA2 0.489 4.448 3.960 -0.000 0.000 0.272 224 G HA3 0.489 4.448 3.960 -0.000 0.000 0.272 224 G C -1.808 172.722 174.900 -0.616 0.000 1.271 224 G CA -0.021 44.555 45.100 -0.873 0.000 0.893 224 G HN 2.271 nan 8.290 nan 0.000 0.485 225 W N -1.091 120.011 121.300 -0.330 0.000 3.137 225 W HA 0.763 5.423 4.660 -0.000 0.000 0.324 225 W C -1.558 175.015 176.519 0.090 0.000 1.253 225 W CA -1.373 55.897 57.345 -0.124 0.000 1.183 225 W CB 1.302 30.596 29.460 -0.278 0.000 1.424 225 W HN 0.574 nan 8.180 nan 0.000 0.566 226 V N 2.125 122.184 119.914 0.241 0.000 2.540 226 V HA 0.368 4.488 4.120 -0.000 0.000 0.302 226 V C -0.694 175.521 176.094 0.202 0.000 1.035 226 V CA -0.963 61.455 62.300 0.197 0.000 0.873 226 V CB 1.552 33.473 31.823 0.163 0.000 0.992 226 V HN 0.613 nan 8.190 nan 0.000 0.428 227 E N 3.808 124.142 120.200 0.224 0.000 2.073 227 E HA 0.464 4.814 4.350 -0.000 0.000 0.269 227 E C -0.613 176.121 176.600 0.223 0.000 0.917 227 E CA -0.445 56.070 56.400 0.191 0.000 0.757 227 E CB 1.702 31.556 29.700 0.256 0.000 1.111 227 E HN 0.487 nan 8.360 nan 0.000 0.410 228 K N 4.277 124.803 120.400 0.210 0.000 2.507 228 K HA 0.135 4.455 4.320 -0.000 0.000 0.252 228 K C -0.231 176.469 176.600 0.166 0.000 0.943 228 K CA -0.263 56.160 56.287 0.227 0.000 0.808 228 K CB 1.175 33.822 32.500 0.245 0.000 1.142 228 K HN 0.697 nan 8.250 nan 0.000 0.426 229 E N 1.043 121.326 120.200 0.138 0.000 3.180 229 E HA -0.311 4.039 4.350 -0.000 0.000 0.321 229 E C -0.190 176.459 176.600 0.081 0.000 1.452 229 E CA 2.296 58.755 56.400 0.099 0.000 1.710 229 E CB -1.244 28.512 29.700 0.095 0.000 1.867 229 E HN 0.723 nan 8.360 nan 0.000 0.513 230 T N -0.993 113.596 114.554 0.058 0.000 3.122 230 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 230 T C 0.438 175.139 174.700 0.002 0.000 1.067 230 T CA 0.666 62.791 62.100 0.042 0.000 0.966 230 T CB 0.299 69.188 68.868 0.036 0.000 1.002 230 T HN 0.348 nan 8.240 nan 0.000 0.542 231 E N 0.974 121.159 120.200 -0.026 0.000 2.250 231 E HA 0.581 4.931 4.350 -0.000 0.000 0.269 231 E C -1.233 175.199 176.600 -0.281 0.000 1.018 231 E CA -0.862 55.431 56.400 -0.178 0.000 0.873 231 E CB 1.635 31.207 29.700 -0.214 0.000 1.134 231 E HN 0.127 nan 8.360 nan 0.000 0.403 232 V N 3.584 123.172 119.914 -0.542 0.000 2.686 232 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 232 V C -1.348 174.191 176.094 -0.924 0.000 1.065 232 V CA -0.779 61.133 62.300 -0.647 0.000 0.894 232 V CB 1.201 32.533 31.823 -0.818 0.000 1.004 232 V HN 0.588 nan 8.190 nan 0.000 0.424 233 Y N 3.766 123.807 120.300 -0.432 0.000 2.341 233 Y HA 0.704 5.254 4.550 -0.000 0.000 0.338 233 Y C -0.433 175.248 175.900 -0.365 0.000 0.965 233 Y CA -0.752 57.175 58.100 -0.289 0.000 1.108 233 Y CB 1.614 40.043 38.460 -0.051 0.000 1.180 233 Y HN 0.510 nan 8.280 nan 0.000 0.458 234 F N 4.697 124.762 119.950 0.193 0.000 2.421 234 F HA 0.577 5.104 4.527 -0.000 0.000 0.337 234 F C -0.344 175.566 175.800 0.183 0.000 1.105 234 F CA -1.309 56.767 58.000 0.128 0.000 1.049 234 F CB 0.893 39.880 39.000 -0.022 0.000 1.139 234 F HN 0.331 nan 8.300 nan 0.000 0.479 235 F N 0.650 120.725 119.950 0.209 0.000 2.599 235 F HA 0.962 5.489 4.527 -0.000 0.000 0.311 235 F C -1.235 174.654 175.800 0.148 0.000 1.076 235 F CA -1.593 56.446 58.000 0.065 0.000 0.937 235 F CB 1.621 40.671 39.000 0.083 0.000 1.282 235 F HN 0.585 nan 8.300 nan 0.000 0.460 236 A N 2.870 125.912 122.820 0.369 0.000 2.437 236 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 236 A C -2.346 175.660 177.584 0.702 0.000 1.038 236 A CA -0.466 51.859 52.037 0.479 0.000 0.708 236 A CB 0.981 20.202 19.000 0.368 0.000 1.251 236 A HN 1.022 nan 8.150 nan 0.000 0.409 237 F N 3.364 123.740 119.950 0.710 0.000 2.556 237 F HA 0.749 5.276 4.527 -0.000 0.000 0.314 237 F C -0.687 175.348 175.800 0.392 0.000 1.106 237 F CA -0.609 57.774 58.000 0.638 0.000 0.911 237 F CB 2.022 41.449 39.000 0.712 0.000 1.190 237 F HN 0.774 nan 8.300 nan 0.000 0.448 238 N N 5.180 123.431 118.700 -0.749 0.000 2.494 238 N HA 0.704 5.444 4.740 -0.000 0.000 0.270 238 N C -1.654 173.238 175.510 -1.031 0.000 1.285 238 N CA -0.866 51.639 53.050 -0.908 0.000 0.812 238 N CB 1.984 39.578 38.487 -1.487 0.000 1.557 238 N HN 0.801 nan 8.380 nan 0.000 0.487 239 M N -1.552 117.660 119.600 -0.646 0.000 2.578 239 M HA 0.599 5.079 4.480 -0.000 0.000 0.276 239 M C -1.923 174.226 176.300 -0.251 0.000 1.245 239 M CA -0.871 54.215 55.300 -0.357 0.000 0.871 239 M CB 2.023 34.599 32.600 -0.040 0.000 1.722 239 M HN 0.188 nan 8.290 nan 0.000 0.473 240 D N 2.114 122.427 120.400 -0.146 0.000 2.345 240 D HA 0.623 5.263 4.640 -0.000 0.000 0.247 240 D C -1.069 175.237 176.300 0.010 0.000 1.108 240 D CA 0.239 54.195 54.000 -0.073 0.000 0.894 240 D CB 1.949 42.734 40.800 -0.025 0.000 1.203 240 D HN 0.689 nan 8.370 nan 0.000 0.430 241 I N 0.825 121.429 120.570 0.057 0.000 2.610 241 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 241 I C -1.108 175.092 176.117 0.138 0.000 1.163 241 I CA -0.576 60.789 61.300 0.109 0.000 1.044 241 I CB 1.793 39.890 38.000 0.162 0.000 1.251 241 I HN 0.199 nan 8.210 nan 0.000 0.424 242 D N 3.678 124.141 120.400 0.106 0.000 2.540 242 D HA 0.222 4.862 4.640 -0.000 0.000 0.229 242 D C -0.480 175.880 176.300 0.099 0.000 1.250 242 D CA -0.110 53.950 54.000 0.099 0.000 0.817 242 D CB 0.206 41.044 40.800 0.063 0.000 1.060 242 D HN 0.354 nan 8.370 nan 0.000 0.508 243 N N 0.304 119.066 118.700 0.102 0.000 2.537 243 N HA 0.075 4.815 4.740 -0.000 0.000 0.281 243 N C 0.101 175.631 175.510 0.035 0.000 1.097 243 N CA -0.378 52.715 53.050 0.071 0.000 0.964 243 N CB 1.678 40.185 38.487 0.034 0.000 1.588 243 N HN -0.103 nan 8.380 nan 0.000 0.511 244 E N 0.689 120.914 120.200 0.043 0.000 2.273 244 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 244 E C 1.104 177.630 176.600 -0.122 0.000 1.002 244 E CA 1.499 57.852 56.400 -0.079 0.000 0.828 244 E CB 0.052 29.749 29.700 -0.004 0.000 0.747 244 E HN 0.741 nan 8.360 nan 0.000 0.491 245 S N 0.841 116.500 115.700 -0.067 0.000 2.469 245 S HA -0.079 4.391 4.470 -0.000 0.000 0.238 245 S C 1.625 176.170 174.600 -0.092 0.000 0.998 245 S CA 0.674 58.830 58.200 -0.074 0.000 0.957 245 S CB 0.072 63.244 63.200 -0.047 0.000 0.764 245 S HN 0.048 nan 8.310 nan 0.000 0.514 246 K N 0.584 120.929 120.400 -0.092 0.000 2.426 246 K HA 0.305 4.625 4.320 -0.000 0.000 0.193 246 K C 1.596 178.116 176.600 -0.134 0.000 1.028 246 K CA -0.040 56.193 56.287 -0.089 0.000 1.047 246 K CB -0.605 31.869 32.500 -0.043 0.000 0.821 246 K HN 0.324 nan 8.250 nan 0.000 0.513 247 L N 2.249 123.346 121.223 -0.210 0.000 2.043 247 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 247 L C -1.086 175.649 176.870 -0.224 0.000 1.075 247 L CA 1.929 56.600 54.840 -0.283 0.000 0.752 247 L CB -1.177 40.627 42.059 -0.426 0.000 0.891 247 L HN 0.058 nan 8.230 nan 0.000 0.432 248 P HA -0.137 nan 4.420 nan 0.000 0.223 248 P C 1.865 179.000 177.300 -0.275 0.000 1.144 248 P CA 1.089 64.049 63.100 -0.235 0.000 0.783 248 P CB -0.032 31.549 31.700 -0.198 0.000 0.771 249 L N -0.351 120.735 121.223 -0.227 0.000 2.275 249 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 249 L C 2.601 179.242 176.870 -0.381 0.000 1.119 249 L CA 1.053 55.740 54.840 -0.256 0.000 0.790 249 L CB -0.721 41.255 42.059 -0.138 0.000 0.919 249 L HN 0.075 nan 8.230 nan 0.000 0.443 250 R N 0.556 120.888 120.500 -0.280 0.000 2.241 250 R HA -0.152 4.188 4.340 -0.000 0.000 0.224 250 R C 1.631 177.540 176.300 -0.652 0.000 1.101 250 R CA 1.197 57.108 56.100 -0.315 0.000 0.995 250 R CB -0.184 30.169 30.300 0.088 0.000 0.870 250 R HN 0.341 nan 8.270 nan 0.000 0.463 251 K N 0.488 120.465 120.400 -0.705 0.000 2.329 251 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 251 K C 2.198 178.334 176.600 -0.774 0.000 1.085 251 K CA 0.754 56.427 56.287 -1.023 0.000 0.961 251 K CB 0.475 32.292 32.500 -1.139 0.000 0.971 251 K HN 0.219 nan 8.250 nan 0.000 0.502 252 S N 1.564 116.913 115.700 -0.586 0.000 2.368 252 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 252 S C 2.082 176.374 174.600 -0.513 0.000 1.029 252 S CA 0.784 58.702 58.200 -0.470 0.000 0.988 252 S CB -0.522 62.465 63.200 -0.354 0.000 0.838 252 S HN 0.133 nan 8.310 nan 0.000 0.462 253 I N 2.594 122.790 120.570 -0.622 0.000 2.142 253 I HA -0.062 4.108 4.170 -0.000 0.000 0.240 253 I C -0.723 174.917 176.117 -0.795 0.000 1.078 253 I CA 1.100 61.987 61.300 -0.690 0.000 1.343 253 I CB -1.443 36.086 38.000 -0.785 0.000 1.046 253 I HN 0.260 nan 8.210 nan 0.000 0.405 254 P HA -0.118 nan 4.420 nan 0.000 0.216 254 P C 1.641 178.490 177.300 -0.752 0.000 1.150 254 P CA 1.559 64.017 63.100 -1.069 0.000 0.837 254 P CB -0.130 31.219 31.700 -0.585 0.000 0.786 255 T N -0.281 113.976 114.554 -0.495 0.000 2.746 255 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 255 T C 1.660 176.132 174.700 -0.380 0.000 1.039 255 T CA 1.393 63.274 62.100 -0.364 0.000 1.142 255 T CB -0.527 68.145 68.868 -0.327 0.000 0.866 255 T HN 0.229 nan 8.240 nan 0.000 0.444 256 K N 0.518 120.675 120.400 -0.405 0.000 2.057 256 K HA 0.029 4.349 4.320 -0.000 0.000 0.207 256 K C 2.230 178.608 176.600 -0.370 0.000 1.049 256 K CA 1.117 57.201 56.287 -0.338 0.000 0.931 256 K CB -0.300 32.012 32.500 -0.314 0.000 0.714 256 K HN 0.333 nan 8.250 nan 0.000 0.440 257 I N 0.803 121.056 120.570 -0.528 0.000 2.226 257 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 257 I C 2.410 178.237 176.117 -0.483 0.000 1.100 257 I CA 1.332 62.260 61.300 -0.620 0.000 1.374 257 I CB -0.175 37.216 38.000 -1.015 0.000 1.057 257 I HN 0.206 nan 8.210 nan 0.000 0.413 258 M N -0.182 119.144 119.600 -0.457 0.000 2.229 258 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 258 M C 2.056 178.183 176.300 -0.288 0.000 1.063 258 M CA 1.566 56.668 55.300 -0.331 0.000 1.114 258 M CB -0.314 32.084 32.600 -0.337 0.000 1.387 258 M HN 0.201 nan 8.290 nan 0.000 0.420 259 E N 0.133 120.170 120.200 -0.272 0.000 2.072 259 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 259 E C 2.089 178.593 176.600 -0.160 0.000 0.985 259 E CA 1.667 57.940 56.400 -0.211 0.000 0.801 259 E CB -0.103 29.485 29.700 -0.188 0.000 0.750 259 E HN 0.521 nan 8.360 nan 0.000 0.452 260 S N 1.143 116.748 115.700 -0.158 0.000 2.419 260 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 260 S C 1.684 176.254 174.600 -0.049 0.000 1.016 260 S CA 0.809 58.955 58.200 -0.089 0.000 0.974 260 S CB -0.057 63.098 63.200 -0.075 0.000 0.786 260 S HN 0.117 nan 8.310 nan 0.000 0.492 261 E N 1.140 121.291 120.200 -0.081 0.000 2.481 261 E HA 0.158 4.508 4.350 -0.000 0.000 0.195 261 E C 1.341 177.887 176.600 -0.091 0.000 1.047 261 E CA 0.587 56.963 56.400 -0.040 0.000 0.867 261 E CB -0.431 29.236 29.700 -0.055 0.000 0.858 261 E HN 0.757 nan 8.360 nan 0.000 0.513 262 G N 1.776 110.502 108.800 -0.122 0.000 2.225 262 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 262 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 262 G C 0.762 175.553 174.900 -0.181 0.000 1.060 262 G CA 0.376 45.405 45.100 -0.118 0.000 0.833 262 G HN 0.216 nan 8.290 nan 0.000 0.498 263 I N -0.100 120.297 120.570 -0.289 0.000 2.685 263 I HA 0.296 4.465 4.170 -0.000 0.000 0.251 263 I C 1.811 177.650 176.117 -0.464 0.000 1.102 263 I CA 1.108 62.167 61.300 -0.401 0.000 1.442 263 I CB -0.670 36.988 38.000 -0.570 0.000 1.194 263 I HN 0.543 nan 8.210 nan 0.000 0.448 264 I N -1.293 118.970 120.570 -0.511 0.000 2.846 264 I HA 0.792 4.962 4.170 -0.000 0.000 0.307 264 I C 0.289 176.168 176.117 -0.397 0.000 1.053 264 I CA -0.617 60.203 61.300 -0.799 0.000 1.050 264 I CB 1.876 39.446 38.000 -0.717 0.000 1.239 264 I HN 0.276 nan 8.210 nan 0.000 0.439 265 G N 0.000 108.673 108.800 -0.211 0.000 5.446 265 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 265 G CA 0.000 45.111 45.100 0.019 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925