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 3bc1_1_A DATA FIRST_RESID 4 DATA SEQUENCE GDYDYLIKFL ALGDSGVGKT SVLYQYTDGK FNSKFITTVG IDFREKRVVY DATA SEQUENCE RANGPDGAVG RGQRIHLQLW DTAGLERFRS LTTAFFRDAM GFLLLFDLTN DATA SEQUENCE EQSFLNVRNW ISQLQMHAYS ENPDIVLCGN KSDLEDQRAV KEEEARELAE DATA SEQUENCE KYGIPYFETS AANGTNISHA IEMLLDLIMK RMERS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 4 G C 0.000 174.760 174.900 -0.233 0.000 0.946 4 G CA 0.000 45.006 45.100 -0.156 0.000 0.502 5 D N 1.618 122.011 120.400 -0.012 0.000 2.801 5 D HA 0.420 5.056 4.640 -0.007 0.000 0.232 5 D C 0.071 176.444 176.300 0.122 0.000 1.128 5 D CA 0.295 54.299 54.000 0.006 0.000 1.003 5 D CB -0.403 40.421 40.800 0.040 0.000 1.110 5 D HN 0.678 nan 8.370 nan 0.000 0.477 6 Y N -2.586 117.696 120.300 -0.031 0.000 2.705 6 Y HA 0.456 5.001 4.550 -0.007 0.000 0.332 6 Y C -0.046 175.814 175.900 -0.066 0.000 1.221 6 Y CA -1.049 57.044 58.100 -0.011 0.000 1.059 6 Y CB 0.980 39.461 38.460 0.035 0.000 1.298 6 Y HN -0.290 nan 8.280 nan 0.000 0.459 7 D N -0.575 119.890 120.400 0.107 0.000 2.431 7 D HA 0.122 4.758 4.640 -0.007 0.000 0.227 7 D C -0.879 175.128 176.300 -0.489 0.000 1.030 7 D CA 1.052 54.904 54.000 -0.246 0.000 0.897 7 D CB 0.760 41.434 40.800 -0.211 0.000 1.058 7 D HN 0.469 nan 8.370 nan 0.000 0.500 8 Y N 0.329 120.778 120.300 0.248 0.000 2.421 8 Y HA 0.382 4.928 4.550 -0.007 0.000 0.339 8 Y C -0.691 175.336 175.900 0.212 0.000 0.996 8 Y CA -1.163 57.038 58.100 0.168 0.000 1.046 8 Y CB 2.033 40.523 38.460 0.050 0.000 1.226 8 Y HN -0.261 nan 8.280 nan 0.000 0.445 9 L N 5.262 126.669 121.223 0.307 0.000 2.257 9 L HA 0.562 4.897 4.340 -0.007 0.000 0.290 9 L C -1.293 175.587 176.870 0.017 0.000 1.044 9 L CA -0.386 54.544 54.840 0.150 0.000 0.810 9 L CB 0.042 42.203 42.059 0.171 0.000 1.193 9 L HN 0.434 nan 8.230 nan 0.000 0.425 10 I N 5.263 125.758 120.570 -0.125 0.000 2.378 10 I HA 0.377 4.542 4.170 -0.007 0.000 0.291 10 I C -0.171 175.682 176.117 -0.441 0.000 0.992 10 I CA -0.573 60.535 61.300 -0.321 0.000 1.154 10 I CB 1.539 39.254 38.000 -0.475 0.000 1.315 10 I HN 0.591 nan 8.210 nan 0.000 0.448 11 K N 6.205 126.376 120.400 -0.382 0.000 2.307 11 K HA 0.608 4.924 4.320 -0.007 0.000 0.263 11 K C -1.256 175.237 176.600 -0.179 0.000 0.973 11 K CA -0.460 55.708 56.287 -0.198 0.000 0.846 11 K CB 1.809 34.335 32.500 0.043 0.000 1.100 11 K HN 0.166 nan 8.250 nan 0.000 0.438 12 F N 1.798 121.765 119.950 0.029 0.000 2.575 12 F HA 0.579 5.101 4.527 -0.008 0.000 0.330 12 F C -0.212 175.645 175.800 0.096 0.000 1.056 12 F CA -1.452 56.525 58.000 -0.038 0.000 0.964 12 F CB 1.220 40.180 39.000 -0.067 0.000 1.258 12 F HN 0.271 nan 8.300 nan 0.000 0.484 13 L N 1.407 122.770 121.223 0.234 0.000 2.410 13 L HA 0.848 5.183 4.340 -0.007 0.000 0.270 13 L C -1.067 175.951 176.870 0.247 0.000 0.983 13 L CA -0.595 54.430 54.840 0.309 0.000 0.822 13 L CB 1.613 43.890 42.059 0.363 0.000 1.285 13 L HN 0.725 nan 8.230 nan 0.000 0.409 14 A N 6.023 128.970 122.820 0.211 0.000 2.290 14 A HA 0.755 5.071 4.320 -0.007 0.000 0.310 14 A C -0.831 176.790 177.584 0.062 0.000 1.202 14 A CA -0.476 51.623 52.037 0.104 0.000 0.837 14 A CB 0.613 19.658 19.000 0.075 0.000 1.139 14 A HN 0.790 nan 8.150 nan 0.000 0.509 15 L N 0.199 121.370 121.223 -0.085 0.000 2.403 15 L HA 1.076 5.412 4.340 -0.007 0.000 0.253 15 L C -0.040 176.474 176.870 -0.593 0.000 1.045 15 L CA -0.475 54.173 54.840 -0.320 0.000 0.845 15 L CB 1.996 43.814 42.059 -0.400 0.000 1.447 15 L HN 1.550 nan 8.230 nan 0.000 0.411 16 G N -0.021 108.131 108.800 -1.081 0.000 2.359 16 G HA2 0.158 4.113 3.960 -0.007 0.000 0.314 16 G HA3 0.158 4.113 3.960 -0.007 0.000 0.314 16 G C -1.923 172.817 174.900 -0.265 0.000 1.364 16 G CA -0.803 43.767 45.100 -0.884 0.000 0.978 16 G HN 0.747 nan 8.290 nan 0.000 0.615 17 D N -0.001 120.520 120.400 0.202 0.000 2.378 17 D HA 0.410 5.045 4.640 -0.007 0.000 0.238 17 D C 1.079 177.521 176.300 0.237 0.000 1.180 17 D CA 0.605 54.837 54.000 0.386 0.000 0.895 17 D CB 1.206 42.221 40.800 0.358 0.000 1.192 17 D HN 0.485 nan 8.370 nan 0.000 0.438 18 S N -0.248 115.613 115.700 0.269 0.000 2.546 18 S HA 0.337 4.803 4.470 -0.007 0.000 0.290 18 S C 1.293 175.999 174.600 0.176 0.000 1.290 18 S CA 0.678 59.033 58.200 0.259 0.000 1.069 18 S CB -0.017 63.368 63.200 0.308 0.000 0.846 18 S HN 0.666 nan 8.310 nan 0.000 0.495 19 G N 2.323 111.176 108.800 0.088 0.000 2.195 19 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.246 19 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.246 19 G C 0.855 175.667 174.900 -0.146 0.000 0.984 19 G CA 0.611 45.569 45.100 -0.237 0.000 0.633 19 G HN 1.698 nan 8.290 nan 0.000 0.525 20 V N -1.852 118.053 119.914 -0.015 0.000 2.626 20 V HA 0.470 4.586 4.120 -0.007 0.000 0.252 20 V C 1.941 178.021 176.094 -0.024 0.000 1.067 20 V CA 2.078 64.379 62.300 0.001 0.000 1.081 20 V CB -0.316 31.537 31.823 0.049 0.000 0.686 20 V HN 2.325 nan 8.190 nan 0.000 0.468 21 G N -0.165 108.627 108.800 -0.013 0.000 2.147 21 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.128 21 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.128 21 G C 0.442 175.367 174.900 0.040 0.000 1.026 21 G CA 0.191 45.303 45.100 0.019 0.000 0.693 21 G HN 0.472 nan 8.290 nan 0.000 0.499 22 K N -0.186 120.235 120.400 0.036 0.000 2.026 22 K HA -0.056 4.259 4.320 -0.007 0.000 0.208 22 K C 2.553 179.195 176.600 0.069 0.000 1.048 22 K CA 1.917 58.227 56.287 0.038 0.000 0.929 22 K CB -0.267 32.251 32.500 0.030 0.000 0.713 22 K HN 0.292 nan 8.250 nan 0.000 0.439 23 T N 0.882 115.484 114.554 0.080 0.000 2.708 23 T HA -0.110 4.236 4.350 -0.007 0.000 0.266 23 T C 2.137 176.917 174.700 0.133 0.000 1.037 23 T CA 1.599 63.747 62.100 0.080 0.000 1.146 23 T CB -0.201 68.700 68.868 0.055 0.000 0.865 23 T HN 0.145 nan 8.240 nan 0.000 0.435 24 S N 0.904 116.701 115.700 0.161 0.000 2.368 24 S HA -0.086 4.379 4.470 -0.007 0.000 0.225 24 S C 2.338 177.081 174.600 0.239 0.000 1.030 24 S CA 0.809 59.169 58.200 0.266 0.000 0.999 24 S CB -0.590 62.816 63.200 0.343 0.000 0.844 24 S HN 0.253 nan 8.310 nan 0.000 0.459 25 V N 2.345 122.345 119.914 0.144 0.000 2.255 25 V HA -0.197 3.919 4.120 -0.007 0.000 0.247 25 V C 2.215 178.385 176.094 0.128 0.000 1.051 25 V CA 1.694 64.048 62.300 0.090 0.000 1.018 25 V CB -0.746 31.092 31.823 0.024 0.000 0.641 25 V HN 0.427 nan 8.190 nan 0.000 0.445 26 L N -1.545 119.763 121.223 0.140 0.000 2.046 26 L HA -0.205 4.131 4.340 -0.007 0.000 0.208 26 L C 2.521 179.537 176.870 0.243 0.000 1.077 26 L CA 1.883 56.829 54.840 0.177 0.000 0.747 26 L CB -0.745 41.395 42.059 0.135 0.000 0.896 26 L HN 0.387 nan 8.230 nan 0.000 0.432 27 Y N 1.151 121.498 120.300 0.077 0.000 2.200 27 Y HA -0.298 4.248 4.550 -0.007 0.000 0.290 27 Y C 2.728 178.669 175.900 0.068 0.000 1.137 27 Y CA 1.811 59.943 58.100 0.052 0.000 1.163 27 Y CB -0.430 38.054 38.460 0.040 0.000 0.988 27 Y HN 0.170 nan 8.280 nan 0.000 0.518 28 Q N -0.716 119.134 119.800 0.083 0.000 2.096 28 Q HA -0.264 4.072 4.340 -0.007 0.000 0.204 28 Q C 2.158 178.163 176.000 0.008 0.000 0.982 28 Q CA 2.236 58.031 55.803 -0.013 0.000 0.850 28 Q CB -1.031 27.738 28.738 0.052 0.000 0.901 28 Q HN 0.612 nan 8.270 nan 0.000 0.422 29 Y N 0.422 120.700 120.300 -0.036 0.000 2.145 29 Y HA -0.175 4.370 4.550 -0.007 0.000 0.286 29 Y C 2.373 178.243 175.900 -0.049 0.000 1.145 29 Y CA 2.440 60.516 58.100 -0.042 0.000 1.148 29 Y CB -0.735 37.711 38.460 -0.023 0.000 0.981 29 Y HN 0.370 nan 8.280 nan 0.000 0.507 30 T N -3.287 111.203 114.554 -0.106 0.000 2.896 30 T HA -0.043 4.303 4.350 -0.007 0.000 0.263 30 T C 1.120 175.711 174.700 -0.182 0.000 1.050 30 T CA 1.675 63.658 62.100 -0.195 0.000 1.140 30 T CB -0.250 68.607 68.868 -0.019 0.000 0.877 30 T HN 0.255 nan 8.240 nan 0.000 0.457 31 D N 0.311 120.606 120.400 -0.175 0.000 2.474 31 D HA 0.345 4.981 4.640 -0.007 0.000 0.213 31 D C 1.367 177.510 176.300 -0.263 0.000 1.120 31 D CA 0.593 54.464 54.000 -0.215 0.000 0.836 31 D CB 0.268 40.925 40.800 -0.238 0.000 1.019 31 D HN 0.527 nan 8.370 nan 0.000 0.507 32 G N 1.229 109.877 108.800 -0.254 0.000 2.221 32 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.265 32 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.265 32 G C 0.124 174.891 174.900 -0.222 0.000 1.041 32 G CA 0.455 45.439 45.100 -0.193 0.000 0.807 32 G HN 0.291 nan 8.290 nan 0.000 0.502 33 K N -1.397 118.758 120.400 -0.408 0.000 2.400 33 K HA 0.803 5.118 4.320 -0.007 0.000 0.246 33 K C -1.240 175.234 176.600 -0.211 0.000 0.995 33 K CA -1.070 54.992 56.287 -0.375 0.000 0.840 33 K CB 2.151 34.324 32.500 -0.546 0.000 1.293 33 K HN 0.199 nan 8.250 nan 0.000 0.445 34 F N 1.294 121.178 119.950 -0.109 0.000 2.581 34 F HA 0.391 4.914 4.527 -0.007 0.000 0.311 34 F C -1.503 174.369 175.800 0.119 0.000 1.113 34 F CA -0.731 57.299 58.000 0.050 0.000 0.935 34 F CB 1.718 40.723 39.000 0.008 0.000 1.232 34 F HN 0.379 nan 8.300 nan 0.000 0.445 35 N N 2.985 121.320 118.700 -0.608 0.000 2.392 35 N HA 0.274 5.009 4.740 -0.007 0.000 0.283 35 N C -0.090 174.884 175.510 -0.893 0.000 1.003 35 N CA -0.227 52.511 53.050 -0.520 0.000 0.892 35 N CB 2.104 40.469 38.487 -0.202 0.000 1.193 35 N HN 0.623 nan 8.380 nan 0.000 0.487 36 S N 1.904 117.280 115.700 -0.540 0.000 2.428 36 S HA -0.039 4.427 4.470 -0.007 0.000 0.230 36 S C 0.744 175.269 174.600 -0.124 0.000 1.014 36 S CA 0.662 58.687 58.200 -0.291 0.000 0.957 36 S CB -0.002 63.178 63.200 -0.033 0.000 0.784 36 S HN 0.537 nan 8.310 nan 0.000 0.499 37 K N 1.538 121.881 120.400 -0.096 0.000 2.322 37 K HA 0.081 4.397 4.320 -0.007 0.000 0.283 37 K C -0.825 175.823 176.600 0.080 0.000 1.042 37 K CA -0.471 55.819 56.287 0.004 0.000 0.958 37 K CB 0.206 32.700 32.500 -0.011 0.000 0.984 37 K HN 0.003 nan 8.250 nan 0.000 0.473 38 F N 7.033 126.956 119.950 -0.045 0.000 2.487 38 F HA 0.189 4.712 4.527 -0.008 0.000 0.364 38 F C -0.453 175.330 175.800 -0.029 0.000 1.126 38 F CA -0.778 57.207 58.000 -0.026 0.000 1.135 38 F CB -0.200 38.803 39.000 0.006 0.000 1.127 38 F HN 0.335 nan 8.300 nan 0.000 0.559 39 I N 5.977 126.618 120.570 0.118 0.000 2.388 39 I HA 0.077 4.243 4.170 -0.007 0.000 0.281 39 I C 0.514 176.559 176.117 -0.121 0.000 1.046 39 I CA -0.486 60.753 61.300 -0.101 0.000 1.187 39 I CB 1.088 39.044 38.000 -0.072 0.000 1.351 39 I HN 0.419 nan 8.210 nan 0.000 0.472 40 T N 4.237 118.553 114.554 -0.397 0.000 2.930 40 T HA 0.102 4.448 4.350 -0.007 0.000 0.306 40 T C 0.446 175.099 174.700 -0.078 0.000 1.045 40 T CA 0.188 62.148 62.100 -0.234 0.000 1.134 40 T CB 0.354 68.988 68.868 -0.391 0.000 0.961 40 T HN 0.520 nan 8.240 nan 0.000 0.545 41 T N 4.510 119.060 114.554 -0.006 0.000 2.851 41 T HA 0.233 4.579 4.350 -0.007 0.000 0.298 41 T C 0.221 174.799 174.700 -0.202 0.000 0.977 41 T CA -0.482 61.570 62.100 -0.081 0.000 1.126 41 T CB 0.707 69.544 68.868 -0.052 0.000 0.916 41 T HN 0.456 nan 8.240 nan 0.000 0.529 42 V N 4.907 124.667 119.914 -0.255 0.000 2.229 42 V HA 0.392 4.508 4.120 -0.007 0.000 0.245 42 V C 1.534 177.187 176.094 -0.734 0.000 1.243 42 V CA 0.825 62.887 62.300 -0.395 0.000 1.176 42 V CB -0.830 30.897 31.823 -0.159 0.000 1.323 42 V HN 1.272 nan 8.190 nan 0.000 0.499 43 G N 4.750 112.588 108.800 -1.603 0.000 5.229 43 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.250 43 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.250 43 G C -0.060 174.552 174.900 -0.480 0.000 1.380 43 G CA 0.738 45.050 45.100 -1.313 0.000 0.933 43 G HN 0.689 nan 8.290 nan 0.000 0.731 44 I N 0.290 120.682 120.570 -0.297 0.000 2.918 44 I HA 0.655 4.820 4.170 -0.007 0.000 0.301 44 I C -1.935 174.149 176.117 -0.056 0.000 1.312 44 I CA -0.600 60.618 61.300 -0.136 0.000 1.007 44 I CB 2.375 40.245 38.000 -0.216 0.000 1.281 44 I HN 0.494 nan 8.210 nan 0.000 0.440 45 D N 3.520 123.941 120.400 0.035 0.000 2.639 45 D HA 0.585 5.221 4.640 -0.007 0.000 0.271 45 D C -1.771 174.540 176.300 0.019 0.000 1.254 45 D CA -0.047 53.934 54.000 -0.032 0.000 0.810 45 D CB 2.115 42.838 40.800 -0.128 0.000 1.351 45 D HN 0.294 nan 8.370 nan 0.000 0.427 46 F N -1.006 118.761 119.950 -0.304 0.000 2.645 46 F HA 0.754 5.276 4.527 -0.008 0.000 0.310 46 F C -0.903 174.720 175.800 -0.295 0.000 1.102 46 F CA -0.866 56.867 58.000 -0.445 0.000 0.952 46 F CB 1.322 39.664 39.000 -1.097 0.000 1.326 46 F HN 0.153 nan 8.300 nan 0.000 0.456 47 R N 0.984 121.455 120.500 -0.048 0.000 2.912 47 R HA 0.660 4.996 4.340 -0.007 0.000 0.262 47 R C -1.392 174.934 176.300 0.042 0.000 1.057 47 R CA -1.181 54.886 56.100 -0.056 0.000 0.981 47 R CB 2.662 32.959 30.300 -0.005 0.000 1.201 47 R HN 0.822 nan 8.270 nan 0.000 0.484 48 E N 0.724 120.915 120.200 -0.016 0.000 2.343 48 E HA 0.444 4.790 4.350 -0.007 0.000 0.270 48 E C -1.349 175.147 176.600 -0.173 0.000 0.895 48 E CA -0.932 55.396 56.400 -0.119 0.000 0.767 48 E CB 3.173 32.831 29.700 -0.070 0.000 1.248 48 E HN 0.226 nan 8.360 nan 0.000 0.440 49 K N 1.422 121.636 120.400 -0.311 0.000 2.557 49 K HA 0.403 4.718 4.320 -0.007 0.000 0.257 49 K C -1.639 174.781 176.600 -0.301 0.000 0.933 49 K CA -0.829 55.310 56.287 -0.247 0.000 0.820 49 K CB 1.851 34.234 32.500 -0.195 0.000 1.330 49 K HN 0.284 nan 8.250 nan 0.000 0.432 50 R N 2.742 123.134 120.500 -0.179 0.000 2.229 50 R HA 0.445 4.781 4.340 -0.007 0.000 0.328 50 R C -1.022 175.247 176.300 -0.052 0.000 1.009 50 R CA -0.400 55.647 56.100 -0.088 0.000 0.864 50 R CB 0.908 31.215 30.300 0.012 0.000 1.085 50 R HN 0.427 nan 8.270 nan 0.000 0.453 51 V N 1.053 120.960 119.914 -0.013 0.000 3.160 51 V HA 0.738 4.854 4.120 -0.007 0.000 0.310 51 V C -1.121 175.019 176.094 0.077 0.000 1.181 51 V CA -0.943 61.374 62.300 0.027 0.000 1.047 51 V CB 2.463 34.319 31.823 0.056 0.000 1.068 51 V HN 0.296 nan 8.190 nan 0.000 0.441 52 V N 2.161 122.125 119.914 0.085 0.000 2.409 52 V HA 0.392 4.507 4.120 -0.007 0.000 0.291 52 V C -0.966 175.210 176.094 0.138 0.000 1.020 52 V CA -0.448 61.919 62.300 0.111 0.000 0.848 52 V CB 1.297 33.162 31.823 0.069 0.000 0.990 52 V HN 0.924 nan 8.190 nan 0.000 0.430 53 Y N 6.151 126.478 120.300 0.046 0.000 2.350 53 Y HA 0.551 5.097 4.550 -0.007 0.000 0.340 53 Y C 0.428 176.344 175.900 0.027 0.000 1.006 53 Y CA -0.551 57.566 58.100 0.030 0.000 1.166 53 Y CB 0.634 39.105 38.460 0.017 0.000 1.168 53 Y HN 0.536 nan 8.280 nan 0.000 0.502 54 R N 5.452 125.635 120.500 -0.529 0.000 2.407 54 R HA 0.439 4.775 4.340 -0.007 0.000 0.298 54 R C 0.514 176.447 176.300 -0.612 0.000 1.166 54 R CA -0.067 55.765 56.100 -0.447 0.000 1.006 54 R CB 1.289 31.471 30.300 -0.196 0.000 1.145 54 R HN 0.900 nan 8.270 nan 0.000 0.538 55 A N 2.817 125.197 122.820 -0.732 0.000 1.972 55 A HA -0.169 4.147 4.320 -0.007 0.000 0.219 55 A C 1.037 178.502 177.584 -0.199 0.000 1.169 55 A CA 1.382 53.130 52.037 -0.482 0.000 0.635 55 A CB -0.135 18.749 19.000 -0.194 0.000 0.810 55 A HN 0.720 nan 8.150 nan 0.000 0.446 56 N N -1.335 117.273 118.700 -0.153 0.000 2.204 56 N HA 0.432 5.167 4.740 -0.007 0.000 0.219 56 N C 0.497 175.965 175.510 -0.071 0.000 1.151 56 N CA 0.347 53.349 53.050 -0.079 0.000 0.867 56 N CB 0.909 39.367 38.487 -0.049 0.000 1.043 56 N HN 0.646 nan 8.380 nan 0.000 0.516 57 G N 1.579 110.322 108.800 -0.096 0.000 2.526 57 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.250 57 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.250 57 G C -2.781 172.081 174.900 -0.064 0.000 1.289 57 G CA -1.155 43.903 45.100 -0.070 0.000 0.947 57 G HN 0.019 nan 8.290 nan 0.000 0.517 58 P HA 0.364 nan 4.420 nan 0.000 0.271 58 P C -0.523 176.760 177.300 -0.029 0.000 1.218 58 P CA 0.343 63.422 63.100 -0.036 0.000 0.780 58 P CB 0.736 32.420 31.700 -0.026 0.000 0.901 59 D N 0.406 120.792 120.400 -0.024 0.000 2.529 59 D HA 0.503 5.138 4.640 -0.007 0.000 0.273 59 D C 0.863 177.157 176.300 -0.011 0.000 1.197 59 D CA -0.735 53.255 54.000 -0.016 0.000 1.070 59 D CB 0.178 40.971 40.800 -0.012 0.000 1.134 59 D HN 0.380 nan 8.370 nan 0.000 0.590 60 G N -1.494 107.301 108.800 -0.007 0.000 3.069 60 G HA2 0.424 4.380 3.960 -0.007 0.000 0.205 60 G HA3 0.424 4.380 3.960 -0.007 0.000 0.205 60 G C 0.871 175.770 174.900 -0.003 0.000 1.771 60 G CA 0.088 45.185 45.100 -0.005 0.000 0.739 60 G HN 0.590 nan 8.290 nan 0.000 0.784 61 A N -0.819 122.001 122.820 -0.002 0.000 1.968 61 A HA 0.417 4.733 4.320 -0.007 0.000 0.217 61 A C 0.799 178.384 177.584 0.001 0.000 1.169 61 A CA 0.845 52.882 52.037 -0.000 0.000 0.638 61 A CB -0.359 18.640 19.000 -0.000 0.000 0.812 61 A HN 0.389 nan 8.150 nan 0.000 0.446 62 V N 0.749 120.664 119.914 0.002 0.000 2.370 62 V HA 0.496 4.612 4.120 -0.007 0.000 0.279 62 V C 0.842 176.940 176.094 0.006 0.000 1.029 62 V CA -0.454 61.848 62.300 0.004 0.000 0.870 62 V CB 0.808 32.634 31.823 0.005 0.000 0.984 62 V HN 0.384 nan 8.190 nan 0.000 0.451 63 G N 4.773 113.578 108.800 0.009 0.000 2.335 63 G HA2 0.233 4.188 3.960 -0.007 0.000 0.268 63 G HA3 0.233 4.188 3.960 -0.007 0.000 0.268 63 G C 0.732 175.643 174.900 0.018 0.000 1.228 63 G CA -0.388 44.720 45.100 0.013 0.000 0.968 63 G HN 0.642 nan 8.290 nan 0.000 0.459 64 R N 2.446 122.956 120.500 0.016 0.000 2.279 64 R HA 0.093 4.429 4.340 -0.007 0.000 0.195 64 R C 1.559 177.880 176.300 0.035 0.000 0.905 64 R CA 0.227 56.339 56.100 0.020 0.000 1.044 64 R CB -0.003 30.299 30.300 0.004 0.000 1.056 64 R HN 0.531 nan 8.270 nan 0.000 0.535 65 G N 1.989 110.810 108.800 0.034 0.000 2.544 65 G HA2 0.103 4.059 3.960 -0.007 0.000 0.242 65 G HA3 0.103 4.059 3.960 -0.007 0.000 0.242 65 G C -0.302 174.670 174.900 0.120 0.000 1.247 65 G CA -0.304 44.828 45.100 0.054 0.000 0.840 65 G HN -0.017 nan 8.290 nan 0.000 0.578 66 Q N 0.730 120.646 119.800 0.192 0.000 2.314 66 Q HA 0.240 4.575 4.340 -0.007 0.000 0.259 66 Q C 0.078 176.246 176.000 0.281 0.000 0.951 66 Q CA -0.256 55.723 55.803 0.294 0.000 0.909 66 Q CB 1.909 30.890 28.738 0.406 0.000 1.236 66 Q HN 0.510 nan 8.270 nan 0.000 0.444 67 R N 2.407 123.058 120.500 0.251 0.000 2.296 67 R HA 0.336 4.671 4.340 -0.007 0.000 0.323 67 R C -0.012 176.461 176.300 0.289 0.000 1.067 67 R CA -0.188 56.048 56.100 0.226 0.000 0.946 67 R CB 0.508 30.927 30.300 0.199 0.000 0.991 67 R HN 0.404 nan 8.270 nan 0.000 0.448 68 I N 3.006 123.698 120.570 0.204 0.000 2.378 68 I HA 0.138 4.304 4.170 -0.007 0.000 0.291 68 I C -0.027 176.086 176.117 -0.006 0.000 0.992 68 I CA -0.866 60.519 61.300 0.142 0.000 1.154 68 I CB 1.319 39.360 38.000 0.069 0.000 1.315 68 I HN 0.564 nan 8.210 nan 0.000 0.448 69 H N 6.352 125.254 119.070 -0.281 0.000 2.640 69 H HA 0.502 5.053 4.556 -0.007 0.000 0.297 69 H C -0.852 174.303 175.328 -0.289 0.000 1.073 69 H CA -0.213 55.551 56.048 -0.474 0.000 1.305 69 H CB 0.764 29.858 29.762 -1.114 0.000 1.404 69 H HN 0.456 nan 8.280 nan 0.000 0.459 70 L N 5.045 125.973 121.223 -0.491 0.000 2.290 70 L HA 0.255 4.591 4.340 -0.007 0.000 0.284 70 L C 0.137 176.776 176.870 -0.385 0.000 1.078 70 L CA -0.218 54.408 54.840 -0.357 0.000 0.815 70 L CB 1.114 43.068 42.059 -0.175 0.000 1.162 70 L HN 0.603 nan 8.230 nan 0.000 0.435 71 Q N 4.700 124.334 119.800 -0.276 0.000 2.347 71 Q HA 0.485 4.821 4.340 -0.007 0.000 0.262 71 Q C -1.457 174.438 176.000 -0.175 0.000 0.980 71 Q CA -0.614 55.042 55.803 -0.245 0.000 0.867 71 Q CB 1.193 29.746 28.738 -0.309 0.000 1.242 71 Q HN 0.599 nan 8.270 nan 0.000 0.453 72 L N 4.663 125.827 121.223 -0.098 0.000 2.301 72 L HA 0.419 4.754 4.340 -0.007 0.000 0.278 72 L C -0.888 176.010 176.870 0.046 0.000 1.022 72 L CA -0.740 54.129 54.840 0.049 0.000 0.854 72 L CB 0.483 42.605 42.059 0.105 0.000 1.226 72 L HN 0.607 nan 8.230 nan 0.000 0.429 73 W N 2.221 123.601 121.300 0.132 0.000 2.216 73 W HA 0.172 4.829 4.660 -0.006 0.000 0.326 73 W C 0.444 177.028 176.519 0.108 0.000 1.319 73 W CA 0.185 57.609 57.345 0.133 0.000 1.213 73 W CB 0.689 30.213 29.460 0.108 0.000 1.171 73 W HN 0.344 nan 8.180 nan 0.000 0.557 74 D N 2.630 123.223 120.400 0.322 0.000 2.462 74 D HA 0.184 4.819 4.640 -0.007 0.000 0.245 74 D C -0.391 176.003 176.300 0.156 0.000 1.122 74 D CA -0.371 53.737 54.000 0.181 0.000 0.864 74 D CB 0.668 41.518 40.800 0.084 0.000 1.098 74 D HN 0.247 nan 8.370 nan 0.000 0.541 75 T N 0.424 115.071 114.554 0.154 0.000 2.909 75 T HA 0.756 5.102 4.350 -0.007 0.000 0.286 75 T C 0.449 175.201 174.700 0.087 0.000 1.002 75 T CA -0.920 61.253 62.100 0.122 0.000 1.074 75 T CB 1.619 70.613 68.868 0.210 0.000 0.984 75 T HN 0.344 nan 8.240 nan 0.000 0.495 76 A N 1.345 124.199 122.820 0.057 0.000 2.388 76 A HA 0.621 4.937 4.320 -0.007 0.000 0.257 76 A C 1.443 179.173 177.584 0.244 0.000 1.095 76 A CA -0.262 51.840 52.037 0.109 0.000 0.791 76 A CB -0.018 18.982 19.000 -0.001 0.000 1.029 76 A HN 1.170 nan 8.150 nan 0.000 0.489 77 G N 1.218 110.181 108.800 0.272 0.000 2.603 77 G HA2 0.233 4.189 3.960 -0.007 0.000 0.214 77 G HA3 0.233 4.189 3.960 -0.007 0.000 0.214 77 G C 0.561 175.689 174.900 0.380 0.000 1.140 77 G CA -0.197 45.110 45.100 0.345 0.000 0.800 77 G HN 0.586 nan 8.290 nan 0.000 0.533 78 L N 1.099 122.529 121.223 0.345 0.000 2.453 78 L HA 0.118 4.454 4.340 -0.007 0.000 0.272 78 L C 1.362 178.355 176.870 0.204 0.000 1.182 78 L CA -0.216 54.779 54.840 0.258 0.000 0.858 78 L CB 0.943 43.137 42.059 0.224 0.000 1.120 78 L HN 0.257 nan 8.230 nan 0.000 0.474 79 E N 2.338 122.603 120.200 0.107 0.000 2.338 79 E HA -0.193 4.153 4.350 -0.007 0.000 0.197 79 E C 1.853 178.441 176.600 -0.019 0.000 1.007 79 E CA 0.643 57.075 56.400 0.053 0.000 0.849 79 E CB 0.046 29.753 29.700 0.011 0.000 0.774 79 E HN 0.551 nan 8.360 nan 0.000 0.506 80 R N 0.307 120.731 120.500 -0.125 0.000 2.193 80 R HA -0.102 4.233 4.340 -0.007 0.000 0.229 80 R C 0.916 176.999 176.300 -0.362 0.000 1.110 80 R CA 1.119 57.038 56.100 -0.302 0.000 0.988 80 R CB -0.266 29.739 30.300 -0.493 0.000 0.871 80 R HN 0.109 nan 8.270 nan 0.000 0.458 81 F N 0.463 120.442 119.950 0.049 0.000 2.641 81 F HA 0.356 4.883 4.527 -0.001 0.000 0.302 81 F C 1.981 177.807 175.800 0.044 0.000 1.098 81 F CA -0.756 57.273 58.000 0.048 0.000 1.318 81 F CB 0.237 39.275 39.000 0.063 0.000 1.035 81 F HN -0.106 nan 8.300 nan 0.000 0.551 82 R N 1.137 121.729 120.500 0.154 0.000 2.092 82 R HA -0.129 4.207 4.340 -0.007 0.000 0.231 82 R C 2.350 178.649 176.300 -0.003 0.000 1.119 82 R CA 1.932 58.091 56.100 0.098 0.000 0.970 82 R CB -0.661 29.666 30.300 0.045 0.000 0.864 82 R HN 0.268 nan 8.270 nan 0.000 0.440 83 S N -0.098 115.599 115.700 -0.004 0.000 2.368 83 S HA -0.128 4.338 4.470 -0.007 0.000 0.224 83 S C 1.928 176.506 174.600 -0.036 0.000 1.029 83 S CA 1.063 59.233 58.200 -0.051 0.000 0.988 83 S CB -0.633 62.552 63.200 -0.025 0.000 0.838 83 S HN 0.291 nan 8.310 nan 0.000 0.462 84 L N 2.980 124.241 121.223 0.063 0.000 1.989 84 L HA -0.080 4.256 4.340 -0.007 0.000 0.211 84 L C 2.830 179.773 176.870 0.123 0.000 1.071 84 L CA 2.704 57.621 54.840 0.128 0.000 0.749 84 L CB -1.542 40.634 42.059 0.194 0.000 0.890 84 L HN 0.679 nan 8.230 nan 0.000 0.431 85 T N -5.269 109.312 114.554 0.046 0.000 2.821 85 T HA -0.152 4.193 4.350 -0.007 0.000 0.267 85 T C 1.773 176.195 174.700 -0.463 0.000 1.046 85 T CA 1.640 63.723 62.100 -0.029 0.000 1.139 85 T CB -1.107 67.814 68.868 0.088 0.000 0.871 85 T HN 0.370 nan 8.240 nan 0.000 0.454 86 T N 2.248 116.401 114.554 -0.669 0.000 2.788 86 T HA 0.099 4.445 4.350 -0.007 0.000 0.268 86 T C 2.462 176.763 174.700 -0.665 0.000 1.044 86 T CA 1.188 62.580 62.100 -1.179 0.000 1.139 86 T CB -0.862 67.535 68.868 -0.785 0.000 0.867 86 T HN 0.610 nan 8.240 nan 0.000 0.454 87 A N 0.637 123.257 122.820 -0.333 0.000 2.032 87 A HA -0.058 4.258 4.320 -0.007 0.000 0.221 87 A C 1.767 179.173 177.584 -0.297 0.000 1.165 87 A CA 1.362 53.250 52.037 -0.248 0.000 0.645 87 A CB -0.887 17.991 19.000 -0.203 0.000 0.807 87 A HN 0.529 nan 8.150 nan 0.000 0.453 88 F N -2.035 117.777 119.950 -0.229 0.000 2.776 88 F HA 0.164 4.686 4.527 -0.009 0.000 0.300 88 F C 1.484 177.337 175.800 0.089 0.000 1.116 88 F CA -0.124 57.762 58.000 -0.190 0.000 1.375 88 F CB 0.007 38.801 39.000 -0.342 0.000 1.109 88 F HN 0.158 nan 8.300 nan 0.000 0.585 89 F N 1.033 121.098 119.950 0.192 0.000 2.171 89 F HA -0.153 4.371 4.527 -0.005 0.000 0.300 89 F C 2.629 178.638 175.800 0.349 0.000 1.090 89 F CA 0.896 59.102 58.000 0.344 0.000 1.293 89 F CB -1.084 38.062 39.000 0.244 0.000 1.013 89 F HN 0.030 nan 8.300 nan 0.000 0.486 90 R N 1.479 122.201 120.500 0.369 0.000 2.189 90 R HA -0.137 4.199 4.340 -0.007 0.000 0.223 90 R C 1.020 177.445 176.300 0.207 0.000 1.092 90 R CA 1.914 58.185 56.100 0.285 0.000 0.989 90 R CB -1.402 29.001 30.300 0.172 0.000 0.876 90 R HN 0.410 nan 8.270 nan 0.000 0.457 91 D N 0.390 120.851 120.400 0.102 0.000 2.339 91 D HA 0.087 4.722 4.640 -0.007 0.000 0.217 91 D C -0.118 176.194 176.300 0.020 0.000 1.050 91 D CA 0.026 54.040 54.000 0.024 0.000 0.856 91 D CB 0.196 40.955 40.800 -0.068 0.000 0.922 91 D HN 0.255 nan 8.370 nan 0.000 0.518 92 A N 0.612 123.465 122.820 0.056 0.000 2.331 92 A HA 0.456 4.771 4.320 -0.007 0.000 0.283 92 A C 1.198 178.678 177.584 -0.174 0.000 1.142 92 A CA -0.523 51.463 52.037 -0.085 0.000 0.812 92 A CB 0.625 19.471 19.000 -0.257 0.000 1.074 92 A HN 0.131 nan 8.150 nan 0.000 0.497 93 M N 1.805 121.315 119.600 -0.150 0.000 2.506 93 M HA 0.168 4.643 4.480 -0.007 0.000 0.260 93 M C 0.981 177.272 176.300 -0.016 0.000 1.104 93 M CA 1.250 56.452 55.300 -0.163 0.000 1.112 93 M CB 0.158 32.683 32.600 -0.124 0.000 1.401 93 M HN 0.804 nan 8.290 nan 0.000 0.473 94 G N -0.429 108.308 108.800 -0.104 0.000 2.601 94 G HA2 0.577 4.533 3.960 -0.007 0.000 0.291 94 G HA3 0.577 4.533 3.960 -0.007 0.000 0.291 94 G C -1.999 172.539 174.900 -0.604 0.000 1.456 94 G CA -0.711 44.250 45.100 -0.232 0.000 0.804 94 G HN 0.025 nan 8.290 nan 0.000 0.499 95 F N -0.356 119.540 119.950 -0.089 0.000 2.540 95 F HA 0.600 5.123 4.527 -0.007 0.000 0.317 95 F C -0.225 175.475 175.800 -0.168 0.000 1.104 95 F CA -0.886 57.054 58.000 -0.101 0.000 0.913 95 F CB 2.522 41.457 39.000 -0.109 0.000 1.170 95 F HN 0.326 nan 8.300 nan 0.000 0.450 96 L N 4.831 126.069 121.223 0.024 0.000 2.272 96 L HA 0.498 4.834 4.340 -0.007 0.000 0.284 96 L C -1.121 175.744 176.870 -0.009 0.000 1.045 96 L CA -0.581 54.239 54.840 -0.034 0.000 0.842 96 L CB 0.540 42.553 42.059 -0.077 0.000 1.224 96 L HN 0.519 nan 8.230 nan 0.000 0.430 97 L N 5.691 126.912 121.223 -0.005 0.000 2.257 97 L HA 0.522 4.857 4.340 -0.007 0.000 0.290 97 L C -1.056 175.819 176.870 0.009 0.000 1.044 97 L CA -0.029 54.781 54.840 -0.051 0.000 0.810 97 L CB 0.962 42.993 42.059 -0.045 0.000 1.193 97 L HN 0.441 nan 8.230 nan 0.000 0.425 98 L N 6.356 127.553 121.223 -0.043 0.000 2.331 98 L HA 0.650 4.985 4.340 -0.007 0.000 0.275 98 L C -0.307 176.644 176.870 0.135 0.000 1.022 98 L CA -0.071 54.773 54.840 0.006 0.000 0.812 98 L CB 1.552 43.581 42.059 -0.051 0.000 1.257 98 L HN 0.639 nan 8.230 nan 0.000 0.435 99 F N -1.055 118.947 119.950 0.087 0.000 2.664 99 F HA 0.684 5.207 4.527 -0.008 0.000 0.329 99 F C -0.734 175.133 175.800 0.111 0.000 1.090 99 F CA -1.125 56.952 58.000 0.128 0.000 0.978 99 F CB 1.205 40.345 39.000 0.234 0.000 1.378 99 F HN 0.353 nan 8.300 nan 0.000 0.495 100 D N 1.534 122.071 120.400 0.228 0.000 2.280 100 D HA 0.286 4.922 4.640 -0.007 0.000 0.236 100 D C 0.776 177.181 176.300 0.174 0.000 1.082 100 D CA -0.313 53.730 54.000 0.072 0.000 0.834 100 D CB 1.543 42.403 40.800 0.099 0.000 1.100 100 D HN 0.744 nan 8.370 nan 0.000 0.486 101 L N 2.572 123.794 121.223 -0.002 0.000 2.261 101 L HA -0.154 4.182 4.340 -0.007 0.000 0.216 101 L C 2.113 179.045 176.870 0.104 0.000 1.114 101 L CA 1.527 56.422 54.840 0.092 0.000 0.777 101 L CB -0.395 41.660 42.059 -0.007 0.000 0.910 101 L HN 0.534 nan 8.230 nan 0.000 0.440 102 T N -4.490 110.110 114.554 0.075 0.000 3.107 102 T HA 0.029 4.375 4.350 -0.007 0.000 0.249 102 T C 0.615 175.367 174.700 0.086 0.000 1.096 102 T CA -0.196 61.941 62.100 0.063 0.000 1.012 102 T CB -0.196 68.692 68.868 0.035 0.000 0.977 102 T HN 0.109 nan 8.240 nan 0.000 0.527 103 N N 1.175 119.957 118.700 0.136 0.000 2.617 103 N HA 0.201 4.936 4.740 -0.007 0.000 0.263 103 N C 0.387 176.015 175.510 0.198 0.000 1.074 103 N CA -0.522 52.616 53.050 0.147 0.000 0.841 103 N CB 1.825 40.397 38.487 0.143 0.000 1.221 103 N HN 0.331 nan 8.380 nan 0.000 0.529 104 E N 1.762 122.055 120.200 0.155 0.000 2.085 104 E HA -0.285 4.061 4.350 -0.007 0.000 0.194 104 E C 0.935 177.650 176.600 0.192 0.000 0.994 104 E CA 1.353 57.858 56.400 0.174 0.000 0.801 104 E CB 0.338 30.111 29.700 0.121 0.000 0.743 104 E HN 0.575 nan 8.360 nan 0.000 0.453 105 Q N 0.448 120.334 119.800 0.143 0.000 2.124 105 Q HA -0.156 4.179 4.340 -0.007 0.000 0.202 105 Q C 2.125 178.209 176.000 0.140 0.000 0.977 105 Q CA 2.130 58.001 55.803 0.114 0.000 0.850 105 Q CB -0.293 28.502 28.738 0.093 0.000 0.901 105 Q HN 0.352 nan 8.270 nan 0.000 0.429 106 S N -0.903 114.921 115.700 0.206 0.000 2.399 106 S HA -0.151 4.315 4.470 -0.007 0.000 0.231 106 S C 1.812 176.574 174.600 0.271 0.000 1.022 106 S CA 0.971 59.335 58.200 0.274 0.000 0.983 106 S CB -0.706 62.685 63.200 0.319 0.000 0.803 106 S HN 0.486 nan 8.310 nan 0.000 0.480 107 F N 2.556 122.515 119.950 0.016 0.000 2.128 107 F HA 0.242 4.765 4.527 -0.007 0.000 0.295 107 F C 1.853 177.529 175.800 -0.208 0.000 1.100 107 F CA 0.854 58.635 58.000 -0.364 0.000 1.260 107 F CB -0.487 38.185 39.000 -0.547 0.000 1.009 107 F HN 0.128 nan 8.300 nan 0.000 0.476 108 L N 0.415 121.499 121.223 -0.233 0.000 2.265 108 L HA -0.214 4.122 4.340 -0.007 0.000 0.215 108 L C 1.531 178.279 176.870 -0.204 0.000 1.117 108 L CA 0.892 55.562 54.840 -0.283 0.000 0.782 108 L CB -0.807 41.200 42.059 -0.087 0.000 0.914 108 L HN 0.169 nan 8.230 nan 0.000 0.441 109 N N -0.715 117.935 118.700 -0.084 0.000 2.467 109 N HA -0.048 4.688 4.740 -0.007 0.000 0.184 109 N C 1.795 177.329 175.510 0.040 0.000 1.106 109 N CA 0.422 53.455 53.050 -0.029 0.000 0.892 109 N CB 0.068 38.597 38.487 0.070 0.000 0.969 109 N HN 0.097 nan 8.380 nan 0.000 0.454 110 V N 1.106 121.000 119.914 -0.032 0.000 2.332 110 V HA -0.235 3.880 4.120 -0.007 0.000 0.248 110 V C 2.267 178.318 176.094 -0.072 0.000 1.055 110 V CA 1.563 63.866 62.300 0.005 0.000 1.038 110 V CB -0.320 31.382 31.823 -0.200 0.000 0.651 110 V HN 0.264 nan 8.190 nan 0.000 0.450 111 R N 0.113 120.525 120.500 -0.147 0.000 2.105 111 R HA -0.158 4.178 4.340 -0.007 0.000 0.239 111 R C 2.139 178.390 176.300 -0.080 0.000 1.135 111 R CA 1.979 58.019 56.100 -0.099 0.000 0.967 111 R CB -0.438 29.842 30.300 -0.033 0.000 0.861 111 R HN 0.676 nan 8.270 nan 0.000 0.442 112 N N -0.707 117.929 118.700 -0.107 0.000 2.188 112 N HA -0.161 4.575 4.740 -0.007 0.000 0.184 112 N C 1.392 176.810 175.510 -0.152 0.000 1.018 112 N CA 0.976 53.930 53.050 -0.160 0.000 0.858 112 N CB -0.095 38.237 38.487 -0.259 0.000 0.989 112 N HN 0.269 nan 8.380 nan 0.000 0.426 113 W N 1.695 122.949 121.300 -0.077 0.000 2.358 113 W HA -0.008 4.649 4.660 -0.005 0.000 0.303 113 W C 2.000 178.413 176.519 -0.176 0.000 1.208 113 W CA 0.265 57.557 57.345 -0.089 0.000 1.274 113 W CB -0.258 29.151 29.460 -0.086 0.000 1.138 113 W HN -0.003 nan 8.180 nan 0.000 0.515 114 I N -0.542 120.025 120.570 -0.005 0.000 2.226 114 I HA -0.357 3.809 4.170 -0.007 0.000 0.245 114 I C 2.639 178.695 176.117 -0.103 0.000 1.100 114 I CA 1.555 62.755 61.300 -0.168 0.000 1.374 114 I CB -0.870 36.874 38.000 -0.428 0.000 1.057 114 I HN -0.082 nan 8.210 nan 0.000 0.413 115 S N 0.110 115.778 115.700 -0.052 0.000 2.370 115 S HA -0.220 4.246 4.470 -0.007 0.000 0.226 115 S C 2.059 176.663 174.600 0.007 0.000 1.033 115 S CA 1.370 59.559 58.200 -0.019 0.000 1.011 115 S CB -0.094 63.095 63.200 -0.018 0.000 0.852 115 S HN 0.376 nan 8.310 nan 0.000 0.457 116 Q N 0.652 120.483 119.800 0.053 0.000 2.119 116 Q HA 0.009 4.345 4.340 -0.007 0.000 0.201 116 Q C 2.328 178.449 176.000 0.201 0.000 0.972 116 Q CA 1.072 56.998 55.803 0.205 0.000 0.847 116 Q CB -0.598 28.320 28.738 0.299 0.000 0.903 116 Q HN 0.550 nan 8.270 nan 0.000 0.433 117 L N 0.499 121.687 121.223 -0.057 0.000 2.046 117 L HA -0.226 4.110 4.340 -0.007 0.000 0.208 117 L C 2.510 179.301 176.870 -0.131 0.000 1.077 117 L CA 1.234 55.902 54.840 -0.286 0.000 0.747 117 L CB -0.421 41.272 42.059 -0.610 0.000 0.896 117 L HN 0.257 nan 8.230 nan 0.000 0.432 118 Q N -0.776 118.967 119.800 -0.095 0.000 2.170 118 Q HA -0.251 4.084 4.340 -0.007 0.000 0.203 118 Q C 2.216 178.174 176.000 -0.069 0.000 0.976 118 Q CA 1.683 57.443 55.803 -0.071 0.000 0.858 118 Q CB -0.111 28.600 28.738 -0.046 0.000 0.907 118 Q HN 0.518 nan 8.270 nan 0.000 0.433 119 M N -0.810 118.744 119.600 -0.076 0.000 2.193 119 M HA -0.121 4.355 4.480 -0.007 0.000 0.265 119 M C 1.240 177.384 176.300 -0.261 0.000 1.071 119 M CA 1.404 56.580 55.300 -0.207 0.000 1.140 119 M CB 0.319 32.723 32.600 -0.327 0.000 1.369 119 M HN 0.209 nan 8.290 nan 0.000 0.423 120 H N -0.611 118.514 119.070 0.092 0.000 2.750 120 H HA 0.375 4.927 4.556 -0.008 0.000 0.263 120 H C 0.609 176.055 175.328 0.197 0.000 0.964 120 H CA 0.421 56.564 56.048 0.157 0.000 1.205 120 H CB 0.045 29.965 29.762 0.263 0.000 1.454 120 H HN 0.359 nan 8.280 nan 0.000 0.503 121 A N 1.056 124.016 122.820 0.235 0.000 2.327 121 A HA 0.091 4.407 4.320 -0.007 0.000 0.255 121 A C 1.274 178.981 177.584 0.204 0.000 1.099 121 A CA -0.217 51.995 52.037 0.292 0.000 0.801 121 A CB -0.101 19.022 19.000 0.206 0.000 1.062 121 A HN 0.462 nan 8.150 nan 0.000 0.496 122 Y N -0.059 120.372 120.300 0.218 0.000 2.315 122 Y HA 0.127 4.673 4.550 -0.008 0.000 0.288 122 Y C 0.958 176.922 175.900 0.106 0.000 1.154 122 Y CA 1.038 59.221 58.100 0.137 0.000 1.229 122 Y CB -0.293 38.237 38.460 0.117 0.000 0.980 122 Y HN 0.506 nan 8.280 nan 0.000 0.540 123 S N -0.543 114.687 115.700 -0.782 0.000 2.599 123 S HA 0.279 4.745 4.470 -0.007 0.000 0.287 123 S C 0.321 174.747 174.600 -0.290 0.000 1.105 123 S CA -0.699 57.165 58.200 -0.559 0.000 0.899 123 S CB 1.743 64.448 63.200 -0.826 0.000 1.100 123 S HN 0.388 nan 8.310 nan 0.000 0.482 124 E N 1.073 121.173 120.200 -0.167 0.000 2.347 124 E HA 0.014 4.359 4.350 -0.007 0.000 0.196 124 E C 0.007 176.556 176.600 -0.086 0.000 1.008 124 E CA 0.329 56.669 56.400 -0.100 0.000 0.852 124 E CB 0.118 29.781 29.700 -0.062 0.000 0.783 124 E HN 0.418 nan 8.360 nan 0.000 0.505 125 N N 0.879 119.514 118.700 -0.108 0.000 2.723 125 N HA 0.128 4.864 4.740 -0.007 0.000 0.290 125 N C -2.745 172.736 175.510 -0.048 0.000 1.882 125 N CA -1.298 51.722 53.050 -0.049 0.000 0.851 125 N CB 0.907 39.383 38.487 -0.017 0.000 1.234 125 N HN -0.034 nan 8.380 nan 0.000 0.491 126 P HA 0.254 nan 4.420 nan 0.000 0.276 126 P C -0.651 176.756 177.300 0.179 0.000 1.244 126 P CA -0.194 62.955 63.100 0.081 0.000 0.801 126 P CB 1.344 33.197 31.700 0.254 0.000 1.006 127 D N 1.442 121.983 120.400 0.235 0.000 2.417 127 D HA 0.239 4.874 4.640 -0.007 0.000 0.250 127 D C 0.203 176.599 176.300 0.160 0.000 1.166 127 D CA 0.666 54.758 54.000 0.153 0.000 0.881 127 D CB 0.487 41.351 40.800 0.107 0.000 1.164 127 D HN 0.261 nan 8.370 nan 0.000 0.467 128 I N 1.568 122.204 120.570 0.110 0.000 2.533 128 I HA 0.229 4.395 4.170 -0.007 0.000 0.290 128 I C -0.415 175.740 176.117 0.064 0.000 1.056 128 I CA -1.040 60.318 61.300 0.096 0.000 1.057 128 I CB 2.402 40.440 38.000 0.063 0.000 1.240 128 I HN -0.087 nan 8.210 nan 0.000 0.423 129 V N 6.136 126.075 119.914 0.042 0.000 2.417 129 V HA 0.354 4.470 4.120 -0.007 0.000 0.291 129 V C -0.350 175.823 176.094 0.132 0.000 1.024 129 V CA -0.673 61.688 62.300 0.102 0.000 0.861 129 V CB 1.922 33.785 31.823 0.067 0.000 0.985 129 V HN 0.405 nan 8.190 nan 0.000 0.436 130 L N 5.934 127.288 121.223 0.217 0.000 2.276 130 L HA 0.533 4.869 4.340 -0.007 0.000 0.286 130 L C -0.380 176.691 176.870 0.335 0.000 1.061 130 L CA 0.421 55.434 54.840 0.288 0.000 0.807 130 L CB 0.744 43.023 42.059 0.368 0.000 1.177 130 L HN 0.771 nan 8.230 nan 0.000 0.429 131 C N 4.118 123.545 119.300 0.211 0.000 2.322 131 C HA 0.665 5.121 4.460 -0.007 0.000 0.324 131 C C 0.747 175.634 174.990 -0.171 0.000 1.249 131 C CA -0.981 58.059 59.018 0.036 0.000 1.453 131 C CB 0.568 28.284 27.740 -0.039 0.000 2.145 131 C HN 0.982 nan 8.230 nan 0.000 0.466 132 G N 3.231 111.841 108.800 -0.318 0.000 2.457 132 G HA2 0.336 4.292 3.960 -0.007 0.000 0.316 132 G HA3 0.336 4.292 3.960 -0.007 0.000 0.316 132 G C -0.321 174.272 174.900 -0.512 0.000 1.030 132 G CA 0.056 44.619 45.100 -0.896 0.000 1.073 132 G HN 0.739 nan 8.290 nan 0.000 0.430 133 N N 1.231 119.654 118.700 -0.462 0.000 2.458 133 N HA 0.310 5.045 4.740 -0.007 0.000 0.271 133 N C 0.578 175.983 175.510 -0.175 0.000 1.210 133 N CA -0.486 52.420 53.050 -0.241 0.000 0.978 133 N CB 0.495 38.883 38.487 -0.165 0.000 1.206 133 N HN 0.498 nan 8.380 nan 0.000 0.536 134 K N -0.936 119.388 120.400 -0.127 0.000 3.218 134 K HA -0.154 4.162 4.320 -0.007 0.000 0.276 134 K C 0.443 176.988 176.600 -0.092 0.000 1.173 134 K CA 0.732 56.961 56.287 -0.097 0.000 0.812 134 K CB -2.426 30.038 32.500 -0.060 0.000 1.275 134 K HN 0.650 nan 8.250 nan 0.000 0.504 135 S N 0.425 116.060 115.700 -0.109 0.000 2.447 135 S HA -0.170 4.296 4.470 -0.007 0.000 0.233 135 S C 1.503 176.057 174.600 -0.076 0.000 1.006 135 S CA 1.302 59.447 58.200 -0.090 0.000 0.957 135 S CB -0.166 62.972 63.200 -0.102 0.000 0.773 135 S HN 0.512 nan 8.310 nan 0.000 0.507 136 D N 1.699 122.044 120.400 -0.090 0.000 2.350 136 D HA -0.099 4.537 4.640 -0.007 0.000 0.216 136 D C 0.948 177.214 176.300 -0.056 0.000 0.968 136 D CA 0.490 54.442 54.000 -0.081 0.000 0.894 136 D CB -0.333 40.399 40.800 -0.113 0.000 0.909 136 D HN 0.455 nan 8.370 nan 0.000 0.520 137 L N 1.241 122.435 121.223 -0.047 0.000 2.990 137 L HA 0.171 4.507 4.340 -0.007 0.000 0.231 137 L C 1.529 178.389 176.870 -0.017 0.000 1.341 137 L CA -0.358 54.467 54.840 -0.026 0.000 1.208 137 L CB 0.485 42.534 42.059 -0.017 0.000 1.571 137 L HN -0.166 nan 8.230 nan 0.000 0.453 138 E N 0.898 121.086 120.200 -0.020 0.000 2.160 138 E HA -0.236 4.110 4.350 -0.007 0.000 0.195 138 E C 1.321 177.917 176.600 -0.005 0.000 0.991 138 E CA 1.541 57.933 56.400 -0.014 0.000 0.810 138 E CB 0.204 29.894 29.700 -0.016 0.000 0.742 138 E HN 0.412 nan 8.360 nan 0.000 0.466 139 D N -0.105 120.293 120.400 -0.004 0.000 2.310 139 D HA -0.101 4.535 4.640 -0.007 0.000 0.212 139 D C 0.983 177.286 176.300 0.006 0.000 0.965 139 D CA 0.745 54.746 54.000 0.002 0.000 0.879 139 D CB 0.002 40.803 40.800 0.002 0.000 0.921 139 D HN 0.421 nan 8.370 nan 0.000 0.510 140 Q N -0.231 119.573 119.800 0.007 0.000 2.219 140 Q HA 0.132 4.468 4.340 -0.007 0.000 0.209 140 Q C 0.441 176.451 176.000 0.017 0.000 0.854 140 Q CA -0.321 55.490 55.803 0.013 0.000 0.960 140 Q CB 1.078 29.825 28.738 0.015 0.000 1.116 140 Q HN 0.054 nan 8.270 nan 0.000 0.500 141 R N 0.537 121.045 120.500 0.012 0.000 2.570 141 R HA 0.174 4.509 4.340 -0.007 0.000 0.277 141 R C 0.135 176.447 176.300 0.021 0.000 1.039 141 R CA 0.568 56.677 56.100 0.016 0.000 1.065 141 R CB 0.505 30.810 30.300 0.007 0.000 0.964 141 R HN 0.180 nan 8.270 nan 0.000 0.428 142 A N 4.298 127.137 122.820 0.031 0.000 2.498 142 A HA 0.228 4.544 4.320 -0.007 0.000 0.238 142 A C -0.631 176.958 177.584 0.010 0.000 1.225 142 A CA -0.206 51.849 52.037 0.030 0.000 0.978 142 A CB 0.860 19.890 19.000 0.050 0.000 1.142 142 A HN 0.391 nan 8.150 nan 0.000 0.552 143 V N 1.882 121.792 119.914 -0.006 0.000 2.444 143 V HA 0.264 4.380 4.120 -0.007 0.000 0.294 143 V C -0.479 175.549 176.094 -0.109 0.000 1.022 143 V CA -0.900 61.328 62.300 -0.119 0.000 0.850 143 V CB 1.595 33.317 31.823 -0.168 0.000 0.992 143 V HN 0.352 nan 8.190 nan 0.000 0.426 144 K N 3.024 123.339 120.400 -0.143 0.000 2.298 144 K HA 0.194 4.510 4.320 -0.007 0.000 0.280 144 K C 1.135 177.680 176.600 -0.092 0.000 1.032 144 K CA -0.222 56.014 56.287 -0.085 0.000 0.958 144 K CB 1.484 33.945 32.500 -0.064 0.000 0.978 144 K HN 0.777 nan 8.250 nan 0.000 0.472 145 E N 2.435 122.629 120.200 -0.009 0.000 2.097 145 E HA -0.279 4.066 4.350 -0.007 0.000 0.196 145 E C 0.743 177.346 176.600 0.005 0.000 1.000 145 E CA 1.730 58.169 56.400 0.065 0.000 0.804 145 E CB 0.295 30.050 29.700 0.092 0.000 0.740 145 E HN 0.513 nan 8.360 nan 0.000 0.454 146 E N 0.480 120.669 120.200 -0.020 0.000 2.106 146 E HA -0.173 4.173 4.350 -0.007 0.000 0.192 146 E C 1.851 178.419 176.600 -0.054 0.000 0.984 146 E CA 1.178 57.564 56.400 -0.025 0.000 0.806 146 E CB -0.093 29.598 29.700 -0.015 0.000 0.750 146 E HN 0.250 nan 8.360 nan 0.000 0.458 147 E N 0.224 120.374 120.200 -0.084 0.000 2.051 147 E HA -0.147 4.198 4.350 -0.007 0.000 0.192 147 E C 1.910 178.469 176.600 -0.068 0.000 0.991 147 E CA 1.386 57.746 56.400 -0.067 0.000 0.799 147 E CB -0.249 29.384 29.700 -0.112 0.000 0.748 147 E HN 0.268 nan 8.360 nan 0.000 0.449 148 A N 0.668 123.308 122.820 -0.301 0.000 1.902 148 A HA -0.198 4.118 4.320 -0.007 0.000 0.217 148 A C 2.110 179.422 177.584 -0.454 0.000 1.181 148 A CA 1.578 53.368 52.037 -0.411 0.000 0.623 148 A CB -0.437 18.158 19.000 -0.675 0.000 0.818 148 A HN 0.118 nan 8.150 nan 0.000 0.443 149 R N -0.705 119.578 120.500 -0.362 0.000 2.081 149 R HA -0.169 4.167 4.340 -0.007 0.000 0.235 149 R C 2.297 178.556 176.300 -0.069 0.000 1.131 149 R CA 1.539 57.542 56.100 -0.162 0.000 0.960 149 R CB -0.373 29.921 30.300 -0.010 0.000 0.856 149 R HN 0.807 nan 8.270 nan 0.000 0.436 150 E N 1.137 121.310 120.200 -0.045 0.000 2.038 150 E HA -0.220 4.125 4.350 -0.007 0.000 0.195 150 E C 2.097 178.698 176.600 0.002 0.000 1.000 150 E CA 1.096 57.487 56.400 -0.014 0.000 0.803 150 E CB -0.103 29.595 29.700 -0.004 0.000 0.750 150 E HN 0.253 nan 8.360 nan 0.000 0.448 151 L N 0.379 121.621 121.223 0.033 0.000 1.989 151 L HA -0.216 4.120 4.340 -0.007 0.000 0.211 151 L C 2.507 179.456 176.870 0.133 0.000 1.071 151 L CA 1.818 56.705 54.840 0.078 0.000 0.749 151 L CB -0.426 41.688 42.059 0.092 0.000 0.890 151 L HN 0.248 nan 8.230 nan 0.000 0.431 152 A N -0.645 122.217 122.820 0.069 0.000 1.908 152 A HA -0.311 4.005 4.320 -0.007 0.000 0.218 152 A C 2.208 179.858 177.584 0.109 0.000 1.181 152 A CA 2.017 54.119 52.037 0.109 0.000 0.627 152 A CB -0.745 18.293 19.000 0.064 0.000 0.818 152 A HN 0.658 nan 8.150 nan 0.000 0.445 153 E N -0.275 119.954 120.200 0.049 0.000 2.077 153 E HA -0.250 4.096 4.350 -0.007 0.000 0.193 153 E C 1.939 178.541 176.600 0.003 0.000 0.989 153 E CA 1.570 57.985 56.400 0.025 0.000 0.800 153 E CB -0.078 29.623 29.700 0.002 0.000 0.746 153 E HN 0.561 nan 8.360 nan 0.000 0.452 154 K N -0.549 119.830 120.400 -0.035 0.000 2.103 154 K HA -0.162 4.153 4.320 -0.007 0.000 0.207 154 K C 1.628 178.096 176.600 -0.221 0.000 1.048 154 K CA 1.427 57.618 56.287 -0.161 0.000 0.930 154 K CB -0.147 32.189 32.500 -0.273 0.000 0.716 154 K HN 0.241 nan 8.250 nan 0.000 0.444 155 Y N -0.560 119.731 120.300 -0.014 0.000 2.511 155 Y HA 0.170 4.716 4.550 -0.007 0.000 0.279 155 Y C 1.196 177.099 175.900 0.005 0.000 1.157 155 Y CA 0.425 58.521 58.100 -0.008 0.000 1.300 155 Y CB 0.522 38.977 38.460 -0.007 0.000 1.052 155 Y HN 0.164 nan 8.280 nan 0.000 0.529 156 G N 1.867 110.742 108.800 0.124 0.000 2.246 156 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.273 156 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.273 156 G C 0.046 175.009 174.900 0.105 0.000 1.055 156 G CA 0.485 45.639 45.100 0.089 0.000 0.851 156 G HN 0.511 nan 8.290 nan 0.000 0.500 157 I N -2.656 117.990 120.570 0.126 0.000 2.530 157 I HA 0.757 4.923 4.170 -0.007 0.000 0.297 157 I C -2.278 173.906 176.117 0.112 0.000 1.011 157 I CA -3.330 58.041 61.300 0.118 0.000 1.107 157 I CB 2.017 40.088 38.000 0.118 0.000 1.285 157 I HN -0.140 nan 8.210 nan 0.000 0.436 158 P HA 0.077 nan 4.420 nan 0.000 0.268 158 P C -1.561 175.807 177.300 0.112 0.000 1.205 158 P CA 0.384 63.520 63.100 0.060 0.000 0.771 158 P CB 0.148 31.927 31.700 0.131 0.000 0.858 159 Y N 3.454 123.632 120.300 -0.202 0.000 2.341 159 Y HA 0.582 5.128 4.550 -0.007 0.000 0.338 159 Y C -1.480 174.181 175.900 -0.398 0.000 0.965 159 Y CA -1.292 56.734 58.100 -0.124 0.000 1.108 159 Y CB 0.680 39.120 38.460 -0.033 0.000 1.180 159 Y HN 0.198 nan 8.280 nan 0.000 0.458 160 F N 3.671 123.367 119.950 -0.424 0.000 2.532 160 F HA 0.441 4.964 4.527 -0.008 0.000 0.321 160 F C -0.158 175.189 175.800 -0.755 0.000 1.089 160 F CA -0.939 56.749 58.000 -0.521 0.000 0.926 160 F CB 1.811 40.657 39.000 -0.257 0.000 1.168 160 F HN 0.370 nan 8.300 nan 0.000 0.459 161 E N 1.955 121.866 120.200 -0.482 0.000 2.146 161 E HA 0.363 4.709 4.350 -0.007 0.000 0.282 161 E C -0.492 175.995 176.600 -0.190 0.000 0.989 161 E CA -0.448 55.735 56.400 -0.362 0.000 0.799 161 E CB 1.497 31.029 29.700 -0.279 0.000 1.088 161 E HN 0.662 nan 8.360 nan 0.000 0.397 162 T N -0.523 113.923 114.554 -0.179 0.000 2.930 162 T HA 0.527 4.873 4.350 -0.007 0.000 0.290 162 T C -0.219 174.399 174.700 -0.137 0.000 1.052 162 T CA -0.937 61.081 62.100 -0.137 0.000 1.017 162 T CB 1.883 70.674 68.868 -0.129 0.000 1.137 162 T HN 0.197 nan 8.240 nan 0.000 0.511 163 S N -0.275 115.348 115.700 -0.127 0.000 2.733 163 S HA 0.584 5.049 4.470 -0.007 0.000 0.294 163 S C 1.006 175.508 174.600 -0.164 0.000 1.149 163 S CA -0.247 57.860 58.200 -0.154 0.000 1.034 163 S CB 0.687 63.788 63.200 -0.165 0.000 1.015 163 S HN 1.095 nan 8.310 nan 0.000 0.486 164 A N 4.407 127.132 122.820 -0.158 0.000 2.066 164 A HA 0.279 4.595 4.320 -0.007 0.000 0.218 164 A C 2.165 179.512 177.584 -0.396 0.000 1.157 164 A CA 1.497 53.463 52.037 -0.119 0.000 0.670 164 A CB -0.810 18.228 19.000 0.065 0.000 0.804 164 A HN 1.156 nan 8.150 nan 0.000 0.453 165 A N 1.525 123.882 122.820 -0.771 0.000 1.858 165 A HA -0.178 4.138 4.320 -0.007 0.000 0.216 165 A C 1.693 178.948 177.584 -0.548 0.000 1.190 165 A CA 1.936 53.217 52.037 -1.260 0.000 0.617 165 A CB -0.487 17.957 19.000 -0.927 0.000 0.827 165 A HN 0.743 nan 8.150 nan 0.000 0.443 166 N N -3.290 115.218 118.700 -0.319 0.000 2.171 166 N HA 0.334 5.070 4.740 -0.007 0.000 0.212 166 N C 0.865 176.305 175.510 -0.117 0.000 1.184 166 N CA 1.148 54.092 53.050 -0.177 0.000 0.888 166 N CB 0.394 38.798 38.487 -0.139 0.000 1.038 166 N HN 0.834 nan 8.380 nan 0.000 0.517 167 G N -0.670 108.059 108.800 -0.117 0.000 2.175 167 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.244 167 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.244 167 G C -0.052 174.821 174.900 -0.045 0.000 0.982 167 G CA 0.273 45.336 45.100 -0.062 0.000 0.641 167 G HN 0.406 nan 8.290 nan 0.000 0.527 168 T N 1.896 116.411 114.554 -0.065 0.000 2.822 168 T HA 0.316 4.662 4.350 -0.007 0.000 0.288 168 T C 1.172 175.841 174.700 -0.052 0.000 0.991 168 T CA 0.992 63.062 62.100 -0.051 0.000 1.176 168 T CB 0.299 69.124 68.868 -0.071 0.000 0.951 168 T HN 0.590 nan 8.240 nan 0.000 0.526 169 N N 0.819 119.511 118.700 -0.014 0.000 2.900 169 N HA -0.172 4.563 4.740 -0.007 0.000 0.240 169 N C 0.968 176.414 175.510 -0.106 0.000 0.953 169 N CA 0.751 53.778 53.050 -0.038 0.000 0.950 169 N CB -1.063 37.385 38.487 -0.066 0.000 1.102 169 N HN 0.572 nan 8.380 nan 0.000 0.593 170 I N 0.545 121.073 120.570 -0.069 0.000 2.163 170 I HA -0.194 3.971 4.170 -0.007 0.000 0.240 170 I C 2.518 178.543 176.117 -0.152 0.000 1.081 170 I CA 1.985 63.221 61.300 -0.106 0.000 1.353 170 I CB -1.067 36.923 38.000 -0.016 0.000 1.054 170 I HN 0.345 nan 8.210 nan 0.000 0.407 171 S N 0.058 115.751 115.700 -0.011 0.000 2.382 171 S HA -0.259 4.207 4.470 -0.007 0.000 0.228 171 S C 1.946 176.445 174.600 -0.169 0.000 1.027 171 S CA 1.341 59.548 58.200 0.012 0.000 0.991 171 S CB -0.862 62.407 63.200 0.115 0.000 0.823 171 S HN 0.462 nan 8.310 nan 0.000 0.469 172 H N 2.117 121.038 119.070 -0.250 0.000 2.265 172 H HA 0.012 4.564 4.556 -0.007 0.000 0.295 172 H C 2.623 177.498 175.328 -0.756 0.000 1.084 172 H CA 2.239 58.043 56.048 -0.407 0.000 1.261 172 H CB -0.721 28.786 29.762 -0.425 0.000 1.360 172 H HN 0.582 nan 8.280 nan 0.000 0.487 173 A N 0.401 122.688 122.820 -0.889 0.000 1.908 173 A HA -0.154 4.162 4.320 -0.007 0.000 0.218 173 A C 2.437 179.724 177.584 -0.494 0.000 1.181 173 A CA 1.815 53.265 52.037 -0.978 0.000 0.627 173 A CB -0.676 17.945 19.000 -0.632 0.000 0.818 173 A HN 0.410 nan 8.150 nan 0.000 0.445 174 I N -0.871 119.430 120.570 -0.448 0.000 2.353 174 I HA -0.190 3.976 4.170 -0.007 0.000 0.248 174 I C 2.407 178.389 176.117 -0.225 0.000 1.119 174 I CA 1.279 62.333 61.300 -0.410 0.000 1.417 174 I CB -0.458 37.100 38.000 -0.736 0.000 1.078 174 I HN 0.401 nan 8.210 nan 0.000 0.421 175 E N 0.528 120.624 120.200 -0.173 0.000 2.110 175 E HA -0.279 4.067 4.350 -0.007 0.000 0.193 175 E C 2.052 178.651 176.600 -0.002 0.000 0.988 175 E CA 1.411 57.793 56.400 -0.030 0.000 0.804 175 E CB -0.149 29.531 29.700 -0.034 0.000 0.745 175 E HN 0.334 nan 8.360 nan 0.000 0.458 176 M N 0.791 120.355 119.600 -0.060 0.000 2.080 176 M HA -0.162 4.314 4.480 -0.007 0.000 0.260 176 M C 2.046 178.339 176.300 -0.011 0.000 1.068 176 M CA 1.369 56.684 55.300 0.026 0.000 1.109 176 M CB -0.255 32.408 32.600 0.105 0.000 1.342 176 M HN 0.164 nan 8.290 nan 0.000 0.405 177 L N 0.002 121.144 121.223 -0.135 0.000 2.083 177 L HA -0.110 4.226 4.340 -0.007 0.000 0.209 177 L C 2.195 178.984 176.870 -0.135 0.000 1.083 177 L CA 1.659 56.325 54.840 -0.289 0.000 0.752 177 L CB -1.177 40.462 42.059 -0.700 0.000 0.899 177 L HN 0.524 nan 8.230 nan 0.000 0.433 178 L N -0.447 120.812 121.223 0.060 0.000 2.046 178 L HA -0.216 4.119 4.340 -0.007 0.000 0.208 178 L C 2.145 179.001 176.870 -0.023 0.000 1.077 178 L CA 2.166 57.120 54.840 0.190 0.000 0.747 178 L CB -0.962 41.190 42.059 0.154 0.000 0.896 178 L HN 0.419 nan 8.230 nan 0.000 0.432 179 D N -0.955 119.477 120.400 0.053 0.000 2.117 179 D HA -0.210 4.426 4.640 -0.007 0.000 0.197 179 D C 2.238 178.562 176.300 0.040 0.000 0.987 179 D CA 1.503 55.567 54.000 0.107 0.000 0.829 179 D CB -0.116 40.803 40.800 0.197 0.000 0.961 179 D HN 0.414 nan 8.370 nan 0.000 0.460 180 L N 0.122 121.369 121.223 0.040 0.000 2.042 180 L HA -0.146 4.190 4.340 -0.007 0.000 0.210 180 L C 2.496 179.384 176.870 0.029 0.000 1.076 180 L CA 1.100 55.964 54.840 0.040 0.000 0.749 180 L CB -0.647 41.434 42.059 0.037 0.000 0.893 180 L HN 0.274 nan 8.230 nan 0.000 0.432 181 I N -3.271 117.314 120.570 0.026 0.000 2.500 181 I HA -0.152 4.014 4.170 -0.007 0.000 0.252 181 I C 2.318 178.385 176.117 -0.084 0.000 1.142 181 I CA 1.340 62.651 61.300 0.018 0.000 1.451 181 I CB -0.334 37.733 38.000 0.112 0.000 1.093 181 I HN 0.049 nan 8.210 nan 0.000 0.430 182 M N 1.018 120.503 119.600 -0.191 0.000 2.229 182 M HA -0.076 4.400 4.480 -0.007 0.000 0.264 182 M C 2.173 178.400 176.300 -0.123 0.000 1.063 182 M CA 1.582 56.704 55.300 -0.297 0.000 1.114 182 M CB -1.106 31.082 32.600 -0.686 0.000 1.387 182 M HN 0.357 nan 8.290 nan 0.000 0.420 183 K N -0.379 119.998 120.400 -0.039 0.000 2.103 183 K HA -0.108 4.207 4.320 -0.007 0.000 0.204 183 K C 2.158 178.768 176.600 0.016 0.000 1.052 183 K CA 0.821 57.120 56.287 0.019 0.000 0.945 183 K CB -0.111 32.420 32.500 0.051 0.000 0.722 183 K HN 0.228 nan 8.250 nan 0.000 0.443 184 R N 1.172 121.680 120.500 0.014 0.000 2.081 184 R HA -0.092 4.244 4.340 -0.007 0.000 0.235 184 R C 2.316 178.623 176.300 0.012 0.000 1.131 184 R CA 1.350 57.469 56.100 0.032 0.000 0.960 184 R CB -0.114 30.219 30.300 0.056 0.000 0.856 184 R HN 0.179 nan 8.270 nan 0.000 0.436 185 M N 0.543 120.127 119.600 -0.027 0.000 2.117 185 M HA -0.177 4.299 4.480 -0.007 0.000 0.262 185 M C 1.611 177.904 176.300 -0.011 0.000 1.065 185 M CA 1.725 57.002 55.300 -0.037 0.000 1.114 185 M CB -0.062 32.475 32.600 -0.104 0.000 1.361 185 M HN 0.158 nan 8.290 nan 0.000 0.408 186 E N 0.293 120.487 120.200 -0.009 0.000 2.031 186 E HA -0.215 4.131 4.350 -0.007 0.000 0.193 186 E C 2.055 178.670 176.600 0.025 0.000 0.994 186 E CA 1.313 57.722 56.400 0.015 0.000 0.800 186 E CB -0.362 29.354 29.700 0.026 0.000 0.752 186 E HN 0.566 nan 8.360 nan 0.000 0.447 187 R N 0.841 121.358 120.500 0.028 0.000 2.112 187 R HA -0.120 4.215 4.340 -0.007 0.000 0.242 187 R C 1.710 178.030 176.300 0.034 0.000 1.137 187 R CA 1.638 57.758 56.100 0.034 0.000 0.944 187 R CB -0.185 30.139 30.300 0.040 0.000 0.857 187 R HN 0.149 nan 8.270 nan 0.000 0.435 188 S N 0.000 115.720 115.700 0.034 0.000 2.498 188 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 188 S CA 0.000 58.221 58.200 0.035 0.000 1.107 188 S CB 0.000 63.225 63.200 0.042 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517