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 1pmh_1_X DATA FIRST_RESID 3 DATA SEQUENCE SVNPVVLDFE DGTVXSFGEA WGDSLKCIKK VSVSQDLQRP GNKYALRLDV DATA SEQUENCE EFNPNNGWDQ GDLGTWIGGV VEGQFDFTGY KSVEFEXFIP YDEFSKSQGG DATA SEQUENCE FAYKVVINDG WKELGSEFNI TANAGKKVKI NGKDYTVIHK AFAIPEDFRT DATA SEQUENCE KKRAQLVFQF AGQNSNYKGP IYLDNVRIRP EDA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.553 174.600 -0.079 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 3 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 4 V N 0.737 120.567 119.914 -0.140 0.000 2.715 4 V HA 0.748 4.871 4.120 0.004 0.000 0.310 4 V C -0.928 175.106 176.094 -0.100 0.000 1.054 4 V CA -0.900 61.293 62.300 -0.178 0.000 0.928 4 V CB 1.601 33.124 31.823 -0.500 0.000 1.007 4 V HN 0.144 nan 8.190 nan 0.000 0.437 5 N N 3.938 122.663 118.700 0.041 0.000 2.458 5 N HA 0.457 5.200 4.740 0.004 0.000 0.270 5 N C -2.628 173.031 175.510 0.247 0.000 1.102 5 N CA -1.243 51.876 53.050 0.115 0.000 0.967 5 N CB 0.947 39.513 38.487 0.130 0.000 1.078 5 N HN 0.595 nan 8.380 nan 0.000 0.471 6 P HA 0.030 nan 4.420 nan 0.000 0.269 6 P C -0.402 177.045 177.300 0.245 0.000 1.209 6 P CA -0.166 63.105 63.100 0.286 0.000 0.776 6 P CB 0.663 32.464 31.700 0.169 0.000 0.876 7 V N 4.131 124.179 119.914 0.223 0.000 2.364 7 V HA 0.160 4.282 4.120 0.004 0.000 0.272 7 V C 0.203 176.330 176.094 0.056 0.000 1.036 7 V CA -0.290 62.054 62.300 0.073 0.000 0.880 7 V CB 1.296 33.060 31.823 -0.098 0.000 0.991 7 V HN 0.223 nan 8.190 nan 0.000 0.460 8 V N 7.280 127.214 119.914 0.032 0.000 2.326 8 V HA 0.385 4.508 4.120 0.004 0.000 0.281 8 V C -0.103 175.958 176.094 -0.056 0.000 1.015 8 V CA -0.330 61.978 62.300 0.014 0.000 0.823 8 V CB 1.408 33.245 31.823 0.022 0.000 1.009 8 V HN 0.677 nan 8.190 nan 0.000 0.436 9 L N 5.446 126.616 121.223 -0.089 0.000 2.353 9 L HA 0.405 4.748 4.340 0.004 0.000 0.269 9 L C 0.619 177.177 176.870 -0.520 0.000 1.085 9 L CA -0.241 54.428 54.840 -0.286 0.000 0.938 9 L CB 0.573 42.574 42.059 -0.098 0.000 1.312 9 L HN 0.734 nan 8.230 nan 0.000 0.429 10 D N 0.492 120.622 120.400 -0.450 0.000 2.398 10 D HA -0.009 4.634 4.640 0.004 0.000 0.210 10 D C 0.740 176.969 176.300 -0.118 0.000 1.094 10 D CA -0.478 53.389 54.000 -0.220 0.000 0.839 10 D CB 0.096 40.870 40.800 -0.043 0.000 0.963 10 D HN 0.236 nan 8.370 nan 0.000 0.506 11 F N 0.026 119.994 119.950 0.031 0.000 2.973 11 F HA -0.207 4.323 4.527 0.004 0.000 0.299 11 F C 1.211 177.018 175.800 0.012 0.000 0.737 11 F CA 0.612 58.612 58.000 0.000 0.000 1.151 11 F CB -1.880 37.114 39.000 -0.011 0.000 1.440 11 F HN 0.050 nan 8.300 nan 0.000 0.367 12 E N 0.810 121.073 120.200 0.106 0.000 2.427 12 E HA -0.101 4.252 4.350 0.004 0.000 0.196 12 E C 1.766 178.426 176.600 0.100 0.000 1.028 12 E CA 1.142 57.660 56.400 0.197 0.000 0.864 12 E CB -0.312 29.467 29.700 0.132 0.000 0.813 12 E HN 0.711 nan 8.360 nan 0.000 0.514 13 D N -0.175 120.209 120.400 -0.027 0.000 2.363 13 D HA -0.013 4.630 4.640 0.004 0.000 0.226 13 D C 1.203 177.346 176.300 -0.262 0.000 1.020 13 D CA 0.716 54.666 54.000 -0.084 0.000 0.892 13 D CB -0.347 40.423 40.800 -0.050 0.000 0.900 13 D HN 0.105 nan 8.370 nan 0.000 0.531 14 G N 0.078 108.492 108.800 -0.643 0.000 2.176 14 G HA2 -0.241 3.722 3.960 0.004 0.000 0.252 14 G HA3 -0.241 3.722 3.960 0.004 0.000 0.252 14 G C 0.333 174.952 174.900 -0.468 0.000 1.024 14 G CA 0.818 45.221 45.100 -1.161 0.000 0.755 14 G HN 0.897 nan 8.290 nan 0.000 0.507 15 T N -3.390 111.039 114.554 -0.210 0.000 2.907 15 T HA 0.840 5.192 4.350 0.004 0.000 0.290 15 T C 0.742 175.515 174.700 0.123 0.000 1.066 15 T CA -0.054 62.020 62.100 -0.042 0.000 1.012 15 T CB 2.361 71.226 68.868 -0.005 0.000 1.184 15 T HN 1.625 nan 8.240 nan 0.000 0.522 19 F N 2.600 122.623 119.950 0.123 0.000 2.529 19 F HA 0.650 5.179 4.527 0.005 0.000 0.365 19 F C 1.515 177.339 175.800 0.041 0.000 1.102 19 F CA 1.768 59.821 58.000 0.089 0.000 1.271 19 F CB 1.221 40.282 39.000 0.101 0.000 1.120 19 F HN 0.490 nan 8.300 nan 0.000 0.579 20 G N 2.111 111.017 108.800 0.176 0.000 2.393 20 G HA2 0.254 4.217 3.960 0.004 0.000 0.264 20 G HA3 0.254 4.217 3.960 0.004 0.000 0.264 20 G C -1.388 173.526 174.900 0.023 0.000 1.221 20 G CA -0.935 44.215 45.100 0.083 0.000 0.912 20 G HN 0.617 nan 8.290 nan 0.000 0.483 21 E N 0.099 120.290 120.200 -0.015 0.000 2.415 21 E HA 0.486 4.838 4.350 0.004 0.000 0.262 21 E C 1.095 177.626 176.600 -0.115 0.000 1.038 21 E CA 0.174 56.513 56.400 -0.102 0.000 0.921 21 E CB 1.675 31.316 29.700 -0.098 0.000 0.950 21 E HN 0.778 nan 8.360 nan 0.000 0.438 22 A N 3.236 125.870 122.820 -0.310 0.000 2.021 22 A HA 0.102 4.425 4.320 0.004 0.000 0.216 22 A C -0.065 177.552 177.584 0.056 0.000 1.163 22 A CA 0.900 52.792 52.037 -0.242 0.000 0.676 22 A CB -0.611 18.131 19.000 -0.430 0.000 0.818 22 A HN 0.783 nan 8.150 nan 0.000 0.453 23 W N -3.903 117.470 121.300 0.120 0.000 2.937 23 W HA 0.568 5.230 4.660 0.004 0.000 0.360 23 W C 0.121 176.698 176.519 0.095 0.000 1.215 23 W CA -1.205 56.212 57.345 0.120 0.000 1.183 23 W CB 0.050 29.576 29.460 0.110 0.000 1.458 23 W HN 0.236 nan 8.180 nan 0.000 0.574 24 G N 1.804 110.815 108.800 0.352 0.000 2.272 24 G HA2 0.262 4.224 3.960 0.004 0.000 0.247 24 G HA3 0.262 4.224 3.960 0.004 0.000 0.247 24 G C 0.160 175.175 174.900 0.192 0.000 1.272 24 G CA 1.096 46.320 45.100 0.207 0.000 0.921 24 G HN 1.058 nan 8.290 nan 0.000 0.495 25 D N 0.339 120.784 120.400 0.076 0.000 3.012 25 D HA -0.257 4.385 4.640 0.004 0.000 0.222 25 D C 1.916 178.221 176.300 0.010 0.000 1.167 25 D CA 1.651 55.683 54.000 0.053 0.000 0.854 25 D CB -1.087 39.770 40.800 0.094 0.000 1.107 25 D HN 0.596 nan 8.370 nan 0.000 0.421 26 S N -1.474 114.118 115.700 -0.180 0.000 2.461 26 S HA -0.002 4.471 4.470 0.004 0.000 0.228 26 S C 2.168 176.643 174.600 -0.207 0.000 1.005 26 S CA 0.607 58.575 58.200 -0.388 0.000 0.942 26 S CB -0.169 62.224 63.200 -1.345 0.000 0.776 26 S HN 0.467 nan 8.310 nan 0.000 0.514 27 L N 0.583 121.723 121.223 -0.140 0.000 2.027 27 L HA -0.048 4.294 4.340 0.004 0.000 0.206 27 L C 1.881 178.728 176.870 -0.038 0.000 1.074 27 L CA 1.415 56.202 54.840 -0.089 0.000 0.745 27 L CB -0.596 41.413 42.059 -0.083 0.000 0.898 27 L HN 0.331 nan 8.230 nan 0.000 0.433 28 K N -1.192 119.196 120.400 -0.020 0.000 2.844 28 K HA -0.394 3.929 4.320 0.004 0.000 0.177 28 K C 1.576 178.172 176.600 -0.005 0.000 0.804 28 K CA 2.143 58.438 56.287 0.012 0.000 0.458 28 K CB -1.790 30.743 32.500 0.054 0.000 0.759 28 K HN 0.536 nan 8.250 nan 0.000 0.761 29 C N 1.962 121.276 119.300 0.023 0.000 2.419 29 C HA 0.158 4.620 4.460 0.004 0.000 0.283 29 C C 1.471 176.382 174.990 -0.133 0.000 1.373 29 C CA -0.195 58.818 59.018 -0.007 0.000 1.781 29 C CB -1.158 26.670 27.740 0.147 0.000 1.886 29 C HN 0.302 nan 8.230 nan 0.000 0.520 30 I N 2.511 123.008 120.570 -0.123 0.000 2.363 30 I HA 0.155 4.328 4.170 0.004 0.000 0.292 30 I C 0.963 176.982 176.117 -0.163 0.000 1.075 30 I CA 0.010 61.191 61.300 -0.198 0.000 1.333 30 I CB 0.636 38.530 38.000 -0.177 0.000 1.415 30 I HN 0.149 nan 8.210 nan 0.000 0.502 31 K N 4.919 125.205 120.400 -0.191 0.000 2.314 31 K HA 0.182 4.505 4.320 0.004 0.000 0.198 31 K C 0.380 176.897 176.600 -0.139 0.000 1.045 31 K CA 0.582 56.779 56.287 -0.149 0.000 0.988 31 K CB 0.187 32.592 32.500 -0.159 0.000 0.783 31 K HN 0.483 nan 8.250 nan 0.000 0.484 32 K N 0.120 120.420 120.400 -0.167 0.000 2.572 32 K HA 0.272 4.594 4.320 0.004 0.000 0.263 32 K C -1.756 174.737 176.600 -0.179 0.000 0.932 32 K CA -0.392 55.806 56.287 -0.149 0.000 0.838 32 K CB 2.087 34.501 32.500 -0.143 0.000 1.366 32 K HN -0.282 nan 8.250 nan 0.000 0.425 33 V N 2.987 122.816 119.914 -0.143 0.000 2.487 33 V HA 0.588 4.711 4.120 0.004 0.000 0.298 33 V C -0.649 175.365 176.094 -0.133 0.000 1.028 33 V CA -0.462 61.745 62.300 -0.155 0.000 0.860 33 V CB 1.306 33.069 31.823 -0.099 0.000 0.991 33 V HN 0.916 nan 8.190 nan 0.000 0.427 34 S N 3.446 119.044 115.700 -0.170 0.000 2.625 34 S HA 0.726 5.198 4.470 0.004 0.000 0.271 34 S C -1.146 173.357 174.600 -0.161 0.000 1.161 34 S CA -0.773 57.349 58.200 -0.130 0.000 0.820 34 S CB 1.869 65.005 63.200 -0.106 0.000 1.137 34 S HN 0.677 nan 8.310 nan 0.000 0.470 35 V N 1.369 121.220 119.914 -0.105 0.000 2.509 35 V HA 0.789 4.911 4.120 0.004 0.000 0.284 35 V C -0.169 175.927 176.094 0.003 0.000 1.047 35 V CA 0.188 62.435 62.300 -0.087 0.000 0.952 35 V CB 1.342 33.121 31.823 -0.074 0.000 0.988 35 V HN 1.135 nan 8.190 nan 0.000 0.469 36 S N 3.846 119.573 115.700 0.046 0.000 2.548 36 S HA 0.489 4.962 4.470 0.004 0.000 0.286 36 S C -0.060 174.583 174.600 0.072 0.000 1.098 36 S CA -0.595 57.649 58.200 0.074 0.000 0.930 36 S CB 2.225 65.485 63.200 0.100 0.000 1.070 36 S HN 0.826 nan 8.310 nan 0.000 0.480 37 Q N 1.301 121.103 119.800 0.003 0.000 2.220 37 Q HA 0.127 4.469 4.340 0.004 0.000 0.205 37 Q C 0.042 175.949 176.000 -0.155 0.000 0.865 37 Q CA -0.160 55.563 55.803 -0.133 0.000 0.960 37 Q CB 0.246 28.886 28.738 -0.163 0.000 1.097 37 Q HN 0.618 nan 8.270 nan 0.000 0.493 38 D N 0.896 121.216 120.400 -0.133 0.000 2.182 38 D HA -0.123 4.519 4.640 0.004 0.000 0.201 38 D C 1.153 177.268 176.300 -0.309 0.000 0.986 38 D CA 1.138 55.037 54.000 -0.168 0.000 0.847 38 D CB 0.250 40.987 40.800 -0.106 0.000 0.942 38 D HN 0.307 nan 8.370 nan 0.000 0.467 39 L N 1.006 121.950 121.223 -0.464 0.000 2.653 39 L HA 0.133 4.475 4.340 0.004 0.000 0.231 39 L C 0.596 177.242 176.870 -0.374 0.000 1.153 39 L CA -0.323 54.181 54.840 -0.560 0.000 0.933 39 L CB -0.397 41.117 42.059 -0.909 0.000 1.175 39 L HN -0.001 nan 8.230 nan 0.000 0.473 40 Q N 2.526 122.156 119.800 -0.284 0.000 2.286 40 Q HA 0.253 4.595 4.340 0.004 0.000 0.290 40 Q C -0.163 175.721 176.000 -0.193 0.000 1.049 40 Q CA 0.034 55.690 55.803 -0.245 0.000 0.923 40 Q CB 0.647 29.238 28.738 -0.244 0.000 1.183 40 Q HN 0.442 nan 8.270 nan 0.000 0.383 41 R N 0.799 121.197 120.500 -0.170 0.000 2.762 41 R HA 0.556 4.899 4.340 0.004 0.000 0.271 41 R C -3.109 173.132 176.300 -0.098 0.000 1.038 41 R CA -2.238 53.787 56.100 -0.125 0.000 0.906 41 R CB -0.058 30.165 30.300 -0.127 0.000 1.259 41 R HN 0.338 nan 8.270 nan 0.000 0.457 42 P HA 0.083 nan 4.420 nan 0.000 0.262 42 P C 0.376 177.648 177.300 -0.047 0.000 1.199 42 P CA 1.699 64.767 63.100 -0.053 0.000 0.763 42 P CB 0.527 32.204 31.700 -0.037 0.000 0.790 43 G N 2.241 111.015 108.800 -0.043 0.000 2.155 43 G HA2 -0.267 3.696 3.960 0.004 0.000 0.257 43 G HA3 -0.267 3.696 3.960 0.004 0.000 0.257 43 G C 0.264 175.145 174.900 -0.031 0.000 0.983 43 G CA 0.040 45.123 45.100 -0.028 0.000 0.676 43 G HN 0.696 nan 8.290 nan 0.000 0.528 44 N N -0.586 118.077 118.700 -0.061 0.000 2.732 44 N HA 0.241 4.984 4.740 0.004 0.000 0.247 44 N C 0.628 176.059 175.510 -0.132 0.000 1.305 44 N CA -0.143 52.867 53.050 -0.066 0.000 0.762 44 N CB 0.876 39.319 38.487 -0.073 0.000 1.361 44 N HN 0.271 nan 8.380 nan 0.000 0.545 45 K N 1.275 121.581 120.400 -0.156 0.000 2.211 45 K HA 0.125 4.447 4.320 0.004 0.000 0.201 45 K C -0.483 175.820 176.600 -0.496 0.000 1.052 45 K CA 0.954 57.011 56.287 -0.382 0.000 0.973 45 K CB 0.296 32.449 32.500 -0.577 0.000 0.766 45 K HN 0.351 nan 8.250 nan 0.000 0.466 46 Y N -0.619 119.656 120.300 -0.042 0.000 2.536 46 Y HA 0.621 5.174 4.550 0.004 0.000 0.347 46 Y C -0.343 175.536 175.900 -0.036 0.000 1.000 46 Y CA -1.084 56.998 58.100 -0.030 0.000 1.051 46 Y CB 2.319 40.807 38.460 0.046 0.000 1.259 46 Y HN -0.050 nan 8.280 nan 0.000 0.468 47 A N 1.412 124.261 122.820 0.047 0.000 2.566 47 A HA 0.707 5.029 4.320 0.004 0.000 0.292 47 A C -2.203 175.151 177.584 -0.382 0.000 1.112 47 A CA -0.784 51.167 52.037 -0.143 0.000 0.707 47 A CB 1.446 20.312 19.000 -0.223 0.000 1.302 47 A HN 0.669 nan 8.150 nan 0.000 0.409 48 L N 1.056 121.781 121.223 -0.829 0.000 2.281 48 L HA 0.519 4.862 4.340 0.004 0.000 0.285 48 L C 0.538 177.135 176.870 -0.455 0.000 1.074 48 L CA 0.128 54.440 54.840 -0.880 0.000 0.817 48 L CB 0.444 41.642 42.059 -1.436 0.000 1.168 48 L HN 0.691 nan 8.230 nan 0.000 0.434 49 R N 5.696 125.971 120.500 -0.374 0.000 2.294 49 R HA 0.556 4.898 4.340 0.004 0.000 0.319 49 R C -1.559 174.457 176.300 -0.472 0.000 0.984 49 R CA -0.568 55.241 56.100 -0.485 0.000 0.861 49 R CB 0.607 30.690 30.300 -0.362 0.000 1.104 49 R HN 0.712 nan 8.270 nan 0.000 0.451 50 L N 4.768 125.657 121.223 -0.556 0.000 2.294 50 L HA 0.341 4.684 4.340 0.004 0.000 0.283 50 L C -0.631 175.943 176.870 -0.494 0.000 1.015 50 L CA -0.826 53.719 54.840 -0.492 0.000 0.831 50 L CB 1.749 43.458 42.059 -0.584 0.000 1.217 50 L HN 0.517 nan 8.230 nan 0.000 0.420 51 D N 3.900 124.063 120.400 -0.395 0.000 2.336 51 D HA 0.273 4.916 4.640 0.004 0.000 0.249 51 D C -0.035 176.030 176.300 -0.391 0.000 1.213 51 D CA 0.147 53.925 54.000 -0.370 0.000 0.870 51 D CB 2.262 42.893 40.800 -0.283 0.000 1.076 51 D HN 0.262 nan 8.370 nan 0.000 0.483 52 V N 0.029 119.654 119.914 -0.481 0.000 2.881 52 V HA 0.653 4.775 4.120 0.004 0.000 0.316 52 V C -0.442 175.296 176.094 -0.593 0.000 1.070 52 V CA -0.760 61.188 62.300 -0.588 0.000 0.976 52 V CB 2.502 33.811 31.823 -0.856 0.000 1.038 52 V HN 0.339 nan 8.190 nan 0.000 0.446 53 E N 2.634 122.505 120.200 -0.548 0.000 2.260 53 E HA 0.558 4.910 4.350 0.004 0.000 0.266 53 E C -1.915 174.525 176.600 -0.268 0.000 0.887 53 E CA -0.345 55.816 56.400 -0.399 0.000 0.777 53 E CB 2.156 31.725 29.700 -0.218 0.000 1.205 53 E HN 0.631 nan 8.360 nan 0.000 0.414 54 F N 1.375 121.302 119.950 -0.037 0.000 2.458 54 F HA 0.355 4.884 4.527 0.004 0.000 0.330 54 F C 0.616 176.427 175.800 0.017 0.000 1.082 54 F CA -1.271 56.733 58.000 0.006 0.000 0.995 54 F CB 1.094 40.128 39.000 0.058 0.000 1.170 54 F HN 0.287 nan 8.300 nan 0.000 0.478 55 N N 4.042 122.881 118.700 0.230 0.000 2.425 55 N HA 0.291 5.034 4.740 0.004 0.000 0.268 55 N C -2.014 173.570 175.510 0.123 0.000 0.991 55 N CA -2.269 50.861 53.050 0.134 0.000 0.931 55 N CB 2.108 40.655 38.487 0.100 0.000 1.130 55 N HN 0.163 nan 8.380 nan 0.000 0.493 56 P HA -0.074 nan 4.420 nan 0.000 0.226 56 P C 0.422 177.769 177.300 0.078 0.000 1.153 56 P CA 0.934 64.092 63.100 0.097 0.000 0.777 56 P CB 0.068 31.821 31.700 0.088 0.000 0.794 57 N N -1.247 117.496 118.700 0.071 0.000 2.461 57 N HA -0.034 4.708 4.740 0.004 0.000 0.188 57 N C 0.278 175.830 175.510 0.071 0.000 1.134 57 N CA -0.234 52.854 53.050 0.064 0.000 0.878 57 N CB -0.283 38.236 38.487 0.054 0.000 0.972 57 N HN -0.061 nan 8.380 nan 0.000 0.456 58 N N 0.482 119.230 118.700 0.080 0.000 2.446 58 N HA 0.205 4.948 4.740 0.004 0.000 0.265 58 N C 0.576 176.146 175.510 0.100 0.000 0.975 58 N CA -0.442 52.663 53.050 0.092 0.000 0.928 58 N CB 1.654 40.196 38.487 0.092 0.000 1.160 58 N HN 0.174 nan 8.380 nan 0.000 0.495 59 G N 1.897 110.779 108.800 0.136 0.000 2.744 59 G HA2 -0.075 3.887 3.960 0.004 0.000 0.211 59 G HA3 -0.075 3.887 3.960 0.004 0.000 0.211 59 G C 0.005 175.087 174.900 0.303 0.000 1.143 59 G CA -0.080 45.126 45.100 0.176 0.000 0.788 59 G HN 0.597 nan 8.290 nan 0.000 0.534 60 W N 1.326 122.650 121.300 0.039 0.000 1.982 60 W HA 0.291 4.953 4.660 0.003 0.000 0.299 60 W C -1.957 174.593 176.519 0.051 0.000 1.011 60 W CA -0.929 56.444 57.345 0.047 0.000 1.324 60 W CB 1.020 30.518 29.460 0.063 0.000 1.372 60 W HN -0.088 nan 8.180 nan 0.000 0.323 61 D N 3.586 123.876 120.400 -0.184 0.000 2.500 61 D HA 0.077 4.720 4.640 0.004 0.000 0.219 61 D C -0.125 176.111 176.300 -0.106 0.000 1.137 61 D CA 0.448 54.412 54.000 -0.060 0.000 0.946 61 D CB 0.584 41.395 40.800 0.018 0.000 1.022 61 D HN 0.328 nan 8.370 nan 0.000 0.518 62 Q N 1.627 121.392 119.800 -0.058 0.000 2.230 62 Q HA 0.626 4.968 4.340 0.004 0.000 0.248 62 Q C -0.484 175.578 176.000 0.104 0.000 0.915 62 Q CA -0.772 55.012 55.803 -0.032 0.000 0.900 62 Q CB 1.334 30.152 28.738 0.134 0.000 1.229 62 Q HN 0.489 nan 8.270 nan 0.000 0.439 63 G N 2.216 111.102 108.800 0.144 0.000 2.696 63 G HA2 0.397 4.360 3.960 0.004 0.000 0.295 63 G HA3 0.397 4.360 3.960 0.004 0.000 0.295 63 G C -1.729 173.272 174.900 0.168 0.000 1.398 63 G CA -0.511 44.668 45.100 0.132 0.000 0.920 63 G HN 0.649 nan 8.290 nan 0.000 0.492 64 D N 0.704 121.131 120.400 0.045 0.000 2.696 64 D HA 0.332 4.975 4.640 0.004 0.000 0.251 64 D C -1.144 175.102 176.300 -0.091 0.000 1.188 64 D CA -0.327 53.674 54.000 0.002 0.000 0.876 64 D CB 2.998 43.707 40.800 -0.151 0.000 1.334 64 D HN 0.253 nan 8.370 nan 0.000 0.540 65 L N 1.825 123.103 121.223 0.091 0.000 2.296 65 L HA 0.684 5.026 4.340 0.004 0.000 0.286 65 L C -0.171 176.782 176.870 0.137 0.000 1.023 65 L CA -0.047 54.873 54.840 0.134 0.000 0.812 65 L CB 1.667 43.900 42.059 0.290 0.000 1.223 65 L HN 0.431 nan 8.230 nan 0.000 0.421 66 G N 1.663 110.476 108.800 0.022 0.000 2.533 66 G HA2 0.629 4.592 3.960 0.004 0.000 0.304 66 G HA3 0.629 4.592 3.960 0.004 0.000 0.304 66 G C -1.405 173.334 174.900 -0.269 0.000 1.263 66 G CA -0.457 44.577 45.100 -0.109 0.000 0.964 66 G HN 0.596 nan 8.290 nan 0.000 0.479 67 T N -0.333 113.915 114.554 -0.510 0.000 2.909 67 T HA 0.514 4.867 4.350 0.004 0.000 0.299 67 T C -1.758 172.663 174.700 -0.465 0.000 1.073 67 T CA -0.493 61.243 62.100 -0.606 0.000 0.999 67 T CB 0.954 69.056 68.868 -1.277 0.000 1.098 67 T HN 0.405 nan 8.240 nan 0.000 0.477 68 W N 4.957 126.161 121.300 -0.161 0.000 2.361 68 W HA 0.514 5.177 4.660 0.005 0.000 0.309 68 W C 0.324 176.769 176.519 -0.124 0.000 1.122 68 W CA -1.150 56.141 57.345 -0.091 0.000 1.208 68 W CB 0.686 30.124 29.460 -0.036 0.000 1.246 68 W HN 0.411 nan 8.180 nan 0.000 0.490 69 I N 3.955 124.573 120.570 0.081 0.000 2.741 69 I HA -0.016 4.156 4.170 0.004 0.000 0.288 69 I C 1.471 177.617 176.117 0.047 0.000 1.192 69 I CA 0.939 62.207 61.300 -0.053 0.000 1.426 69 I CB -0.742 37.073 38.000 -0.309 0.000 1.367 69 I HN 0.942 nan 8.210 nan 0.000 0.563 70 G N 5.021 113.831 108.800 0.017 0.000 2.168 70 G HA2 -0.208 3.755 3.960 0.004 0.000 0.263 70 G HA3 -0.208 3.755 3.960 0.004 0.000 0.263 70 G C 1.096 176.027 174.900 0.052 0.000 0.977 70 G CA 0.572 45.697 45.100 0.042 0.000 0.659 70 G HN 1.711 nan 8.290 nan 0.000 0.533 71 G N -2.387 106.463 108.800 0.083 0.000 2.175 71 G HA2 -0.080 3.883 3.960 0.004 0.000 0.265 71 G HA3 -0.080 3.883 3.960 0.004 0.000 0.265 71 G C 0.459 175.380 174.900 0.035 0.000 0.979 71 G CA 0.771 45.924 45.100 0.089 0.000 0.663 71 G HN 1.701 nan 8.290 nan 0.000 0.533 72 V N 1.834 121.761 119.914 0.021 0.000 2.372 72 V HA 0.364 4.486 4.120 0.004 0.000 0.261 72 V C 1.139 176.976 176.094 -0.430 0.000 1.055 72 V CA -0.648 61.578 62.300 -0.122 0.000 0.930 72 V CB 1.317 33.103 31.823 -0.062 0.000 1.031 72 V HN 0.271 nan 8.190 nan 0.000 0.479 73 V N 6.191 125.696 119.914 -0.682 0.000 2.599 73 V HA 0.102 4.225 4.120 0.004 0.000 0.300 73 V C 1.174 176.568 176.094 -1.167 0.000 1.034 73 V CA 0.188 61.657 62.300 -1.384 0.000 1.115 73 V CB 0.193 31.574 31.823 -0.738 0.000 0.934 73 V HN 1.048 nan 8.190 nan 0.000 0.485 74 E N 1.017 120.128 120.200 -1.815 0.000 3.496 74 E HA -0.182 4.170 4.350 0.004 0.000 0.300 74 E C 0.822 177.249 176.600 -0.289 0.000 0.877 74 E CA 1.104 57.081 56.400 -0.704 0.000 1.050 74 E CB -1.577 27.934 29.700 -0.313 0.000 1.532 74 E HN 1.025 nan 8.360 nan 0.000 0.447 75 G N 0.302 108.931 108.800 -0.286 0.000 2.636 75 G HA2 0.277 4.240 3.960 0.004 0.000 0.246 75 G HA3 0.277 4.240 3.960 0.004 0.000 0.246 75 G C 0.221 175.240 174.900 0.197 0.000 1.216 75 G CA -0.273 44.833 45.100 0.009 0.000 0.854 75 G HN -0.055 nan 8.290 nan 0.000 0.572 76 Q N -0.856 119.036 119.800 0.152 0.000 2.301 76 Q HA 0.528 4.870 4.340 0.004 0.000 0.267 76 Q C -1.641 174.466 176.000 0.179 0.000 1.035 76 Q CA -0.588 55.324 55.803 0.181 0.000 0.856 76 Q CB 2.901 31.707 28.738 0.114 0.000 1.337 76 Q HN 0.450 nan 8.270 nan 0.000 0.450 77 F N 0.940 120.867 119.950 -0.039 0.000 2.569 77 F HA 0.205 4.735 4.527 0.005 0.000 0.312 77 F C -0.911 174.701 175.800 -0.313 0.000 1.109 77 F CA -0.928 56.916 58.000 -0.259 0.000 0.919 77 F CB 1.609 40.295 39.000 -0.524 0.000 1.211 77 F HN 0.355 nan 8.300 nan 0.000 0.446 78 D N 5.056 124.943 120.400 -0.855 0.000 2.393 78 D HA 0.127 4.770 4.640 0.004 0.000 0.232 78 D C 0.332 176.316 176.300 -0.526 0.000 1.192 78 D CA 0.125 53.828 54.000 -0.496 0.000 0.882 78 D CB 0.081 40.673 40.800 -0.346 0.000 1.038 78 D HN 0.439 nan 8.370 nan 0.000 0.499 79 F N 1.147 121.118 119.950 0.035 0.000 2.802 79 F HA 0.024 4.554 4.527 0.004 0.000 0.300 79 F C 1.476 177.475 175.800 0.332 0.000 1.168 79 F CA 0.059 58.221 58.000 0.271 0.000 1.433 79 F CB -0.265 38.901 39.000 0.276 0.000 1.115 79 F HN 0.112 nan 8.300 nan 0.000 0.582 80 T N 0.699 115.429 114.554 0.292 0.000 2.849 80 T HA 0.251 4.603 4.350 0.004 0.000 0.289 80 T C 1.324 176.131 174.700 0.179 0.000 1.010 80 T CA 1.170 63.385 62.100 0.192 0.000 1.161 80 T CB 0.193 69.108 68.868 0.080 0.000 0.989 80 T HN 0.647 nan 8.240 nan 0.000 0.523 81 G N 2.505 111.375 108.800 0.117 0.000 2.179 81 G HA2 -0.259 3.703 3.960 0.004 0.000 0.260 81 G HA3 -0.259 3.703 3.960 0.004 0.000 0.260 81 G C -0.081 174.776 174.900 -0.070 0.000 0.977 81 G CA -0.145 44.946 45.100 -0.015 0.000 0.641 81 G HN 0.718 nan 8.290 nan 0.000 0.533 82 Y N 0.252 120.665 120.300 0.188 0.000 2.323 82 Y HA 0.614 5.167 4.550 0.004 0.000 0.331 82 Y C 1.438 177.458 175.900 0.200 0.000 1.092 82 Y CA -0.229 58.011 58.100 0.233 0.000 1.150 82 Y CB 1.575 40.270 38.460 0.392 0.000 1.200 82 Y HN 0.011 nan 8.280 nan 0.000 0.472 83 K N 0.782 121.350 120.400 0.280 0.000 2.450 83 K HA 0.213 4.536 4.320 0.004 0.000 0.206 83 K C -0.363 176.337 176.600 0.167 0.000 1.148 83 K CA 0.185 56.582 56.287 0.183 0.000 1.014 83 K CB 0.870 33.439 32.500 0.115 0.000 0.966 83 K HN 0.604 nan 8.250 nan 0.000 0.566 84 S N -0.494 115.326 115.700 0.200 0.000 2.570 84 S HA 0.516 4.988 4.470 0.004 0.000 0.270 84 S C -0.923 173.792 174.600 0.192 0.000 1.149 84 S CA -0.848 57.451 58.200 0.165 0.000 0.837 84 S CB 2.201 65.472 63.200 0.118 0.000 1.124 84 S HN -0.161 nan 8.310 nan 0.000 0.465 85 V N 1.522 121.541 119.914 0.176 0.000 2.409 85 V HA 0.617 4.740 4.120 0.004 0.000 0.291 85 V C -0.182 176.035 176.094 0.205 0.000 1.020 85 V CA -0.395 62.025 62.300 0.200 0.000 0.848 85 V CB 1.221 33.150 31.823 0.176 0.000 0.990 85 V HN 0.994 nan 8.190 nan 0.000 0.430 86 E N 4.308 124.633 120.200 0.209 0.000 2.244 86 E HA 0.818 5.170 4.350 0.004 0.000 0.266 86 E C -1.525 175.241 176.600 0.277 0.000 0.914 86 E CA -0.589 55.889 56.400 0.130 0.000 0.794 86 E CB 2.190 31.945 29.700 0.091 0.000 1.210 86 E HN 0.569 nan 8.360 nan 0.000 0.414 87 F N -0.190 119.846 119.950 0.143 0.000 2.713 87 F HA 0.574 5.103 4.527 0.004 0.000 0.311 87 F C -1.014 174.806 175.800 0.033 0.000 1.141 87 F CA -0.861 57.221 58.000 0.137 0.000 0.939 87 F CB 1.036 40.196 39.000 0.265 0.000 1.325 87 F HN 0.364 nan 8.300 nan 0.000 0.453 91 I N 3.567 124.406 120.570 0.449 0.000 2.499 91 I HA 0.515 4.688 4.170 0.004 0.000 0.288 91 I C -2.617 173.724 176.117 0.373 0.000 1.048 91 I CA -2.288 59.161 61.300 0.249 0.000 1.062 91 I CB 1.970 39.822 38.000 -0.246 0.000 1.238 91 I HN 0.169 nan 8.210 nan 0.000 0.426 92 P HA -0.089 nan 4.420 nan 0.000 0.258 92 P C 0.110 177.492 177.300 0.137 0.000 1.172 92 P CA 0.379 63.482 63.100 0.004 0.000 0.762 92 P CB 0.231 31.985 31.700 0.089 0.000 0.764 93 Y N 4.460 124.752 120.300 -0.014 0.000 2.163 93 Y HA -0.238 4.313 4.550 0.001 0.000 0.288 93 Y C 1.738 177.699 175.900 0.101 0.000 1.136 93 Y CA 1.846 60.005 58.100 0.099 0.000 1.147 93 Y CB -0.206 38.282 38.460 0.047 0.000 0.987 93 Y HN 0.273 nan 8.280 nan 0.000 0.509 94 D N 0.026 120.530 120.400 0.174 0.000 2.097 94 D HA -0.163 4.480 4.640 0.004 0.000 0.195 94 D C 2.038 178.367 176.300 0.049 0.000 0.989 94 D CA 1.511 55.574 54.000 0.105 0.000 0.827 94 D CB -0.210 40.662 40.800 0.119 0.000 0.966 94 D HN 0.409 nan 8.370 nan 0.000 0.456 95 E N 0.032 120.302 120.200 0.117 0.000 2.106 95 E HA -0.130 4.223 4.350 0.004 0.000 0.192 95 E C 1.991 178.778 176.600 0.310 0.000 0.984 95 E CA 0.256 56.772 56.400 0.193 0.000 0.806 95 E CB -0.425 29.413 29.700 0.230 0.000 0.750 95 E HN 0.258 nan 8.360 nan 0.000 0.458 96 F N 1.717 121.702 119.950 0.058 0.000 2.146 96 F HA -0.136 4.396 4.527 0.009 0.000 0.298 96 F C 2.608 178.337 175.800 -0.119 0.000 1.096 96 F CA 1.314 59.266 58.000 -0.080 0.000 1.275 96 F CB -0.680 38.182 39.000 -0.230 0.000 1.008 96 F HN -0.083 nan 8.300 nan 0.000 0.480 97 S N -0.304 115.224 115.700 -0.288 0.000 2.399 97 S HA -0.256 4.217 4.470 0.004 0.000 0.231 97 S C 2.151 176.646 174.600 -0.174 0.000 1.022 97 S CA 1.674 59.632 58.200 -0.404 0.000 0.983 97 S CB -0.409 62.470 63.200 -0.536 0.000 0.803 97 S HN 0.418 nan 8.310 nan 0.000 0.480 98 K N 1.834 122.202 120.400 -0.053 0.000 2.296 98 K HA 0.079 4.401 4.320 0.004 0.000 0.200 98 K C 0.775 177.404 176.600 0.048 0.000 1.048 98 K CA 0.698 56.990 56.287 0.008 0.000 0.966 98 K CB -0.283 32.239 32.500 0.038 0.000 0.754 98 K HN 0.453 nan 8.250 nan 0.000 0.466 99 S N 0.702 116.468 115.700 0.110 0.000 2.579 99 S HA -0.003 4.469 4.470 0.004 0.000 0.275 99 S C 0.029 174.690 174.600 0.102 0.000 1.345 99 S CA -0.793 57.514 58.200 0.179 0.000 1.031 99 S CB 0.691 64.130 63.200 0.399 0.000 0.892 99 S HN 0.433 nan 8.310 nan 0.000 0.529 100 Q N 1.918 121.789 119.800 0.119 0.000 2.256 100 Q HA 0.604 4.947 4.340 0.004 0.000 0.232 100 Q C 0.823 176.890 176.000 0.112 0.000 0.965 100 Q CA -0.399 55.455 55.803 0.084 0.000 0.908 100 Q CB 0.363 29.146 28.738 0.076 0.000 1.209 100 Q HN 1.480 nan 8.270 nan 0.000 0.489 101 G N -0.006 108.838 108.800 0.074 0.000 2.552 101 G HA2 0.077 4.040 3.960 0.004 0.000 0.265 101 G HA3 0.077 4.040 3.960 0.004 0.000 0.265 101 G C 0.100 175.059 174.900 0.097 0.000 1.234 101 G CA -0.190 44.961 45.100 0.084 0.000 0.944 101 G HN 1.523 nan 8.290 nan 0.000 0.568 102 G N -2.267 106.618 108.800 0.142 0.000 2.554 102 G HA2 0.911 4.874 3.960 0.004 0.000 0.306 102 G HA3 0.911 4.874 3.960 0.004 0.000 0.306 102 G C -0.947 174.088 174.900 0.224 0.000 1.320 102 G CA 0.186 45.408 45.100 0.203 0.000 0.800 102 G HN 2.105 nan 8.290 nan 0.000 0.481 103 F N -1.330 118.680 119.950 0.100 0.000 2.629 103 F HA 0.934 5.464 4.527 0.005 0.000 0.316 103 F C -0.171 175.621 175.800 -0.013 0.000 1.081 103 F CA -1.236 56.717 58.000 -0.080 0.000 0.954 103 F CB 1.562 40.490 39.000 -0.120 0.000 1.337 103 F HN 0.921 nan 8.300 nan 0.000 0.474 104 A N 1.527 124.338 122.820 -0.015 0.000 2.330 104 A HA 0.847 5.170 4.320 0.004 0.000 0.329 104 A C -1.833 175.750 177.584 -0.002 0.000 1.135 104 A CA -0.666 51.248 52.037 -0.205 0.000 0.817 104 A CB 0.997 19.780 19.000 -0.361 0.000 1.269 104 A HN 1.286 nan 8.150 nan 0.000 0.469 105 Y N -1.003 119.177 120.300 -0.199 0.000 2.588 105 Y HA 0.811 5.363 4.550 0.003 0.000 0.343 105 Y C -0.859 174.883 175.900 -0.264 0.000 1.065 105 Y CA -1.177 56.778 58.100 -0.242 0.000 1.038 105 Y CB 1.484 39.789 38.460 -0.259 0.000 1.297 105 Y HN 0.588 nan 8.280 nan 0.000 0.467 106 K N 2.010 122.310 120.400 -0.168 0.000 2.469 106 K HA 0.729 5.051 4.320 0.004 0.000 0.254 106 K C -1.844 174.609 176.600 -0.245 0.000 0.939 106 K CA -1.238 54.914 56.287 -0.224 0.000 0.812 106 K CB 3.229 35.650 32.500 -0.131 0.000 1.301 106 K HN 0.540 nan 8.250 nan 0.000 0.433 107 V N 2.334 122.051 119.914 -0.330 0.000 2.448 107 V HA 0.448 4.570 4.120 0.004 0.000 0.295 107 V C -0.705 175.085 176.094 -0.508 0.000 1.025 107 V CA -0.798 61.195 62.300 -0.512 0.000 0.859 107 V CB 1.674 33.325 31.823 -0.286 0.000 0.988 107 V HN 0.482 nan 8.190 nan 0.000 0.431 108 V N 5.823 125.377 119.914 -0.599 0.000 2.841 108 V HA 0.520 4.643 4.120 0.004 0.000 0.310 108 V C -0.446 175.336 176.094 -0.520 0.000 1.090 108 V CA -0.556 61.330 62.300 -0.689 0.000 0.930 108 V CB 2.438 33.583 31.823 -1.129 0.000 1.014 108 V HN 0.702 nan 8.190 nan 0.000 0.425 109 I N 3.338 123.632 120.570 -0.460 0.000 2.304 109 I HA 0.298 4.471 4.170 0.004 0.000 0.291 109 I C 0.381 176.385 176.117 -0.189 0.000 1.018 109 I CA -0.277 60.858 61.300 -0.275 0.000 1.260 109 I CB 0.956 38.826 38.000 -0.216 0.000 1.390 109 I HN 0.553 nan 8.210 nan 0.000 0.475 110 N N 5.744 124.374 118.700 -0.118 0.000 3.254 110 N HA -0.009 4.734 4.740 0.004 0.000 0.308 110 N C -0.743 174.849 175.510 0.136 0.000 1.281 110 N CA 0.194 53.264 53.050 0.034 0.000 1.212 110 N CB -0.083 38.470 38.487 0.110 0.000 1.478 110 N HN 0.416 nan 8.380 nan 0.000 0.548 111 D N 0.628 121.145 120.400 0.195 0.000 2.446 111 D HA 0.288 4.930 4.640 0.004 0.000 0.251 111 D C 0.679 177.146 176.300 0.277 0.000 1.137 111 D CA -0.335 53.805 54.000 0.234 0.000 0.890 111 D CB 0.280 41.209 40.800 0.215 0.000 1.071 111 D HN 0.520 nan 8.370 nan 0.000 0.528 112 G N 3.894 112.824 108.800 0.218 0.000 2.187 112 G HA2 -0.315 3.648 3.960 0.004 0.000 0.261 112 G HA3 -0.315 3.648 3.960 0.004 0.000 0.261 112 G C 0.480 175.550 174.900 0.283 0.000 1.000 112 G CA 0.180 45.407 45.100 0.212 0.000 0.718 112 G HN 0.736 nan 8.290 nan 0.000 0.519 113 W N -1.154 120.172 121.300 0.043 0.000 3.957 113 W HA -0.189 4.473 4.660 0.004 0.000 0.440 113 W C -0.308 176.177 176.519 -0.056 0.000 1.792 113 W CA 0.966 58.308 57.345 -0.005 0.000 0.635 113 W CB -0.901 28.547 29.460 -0.019 0.000 2.887 113 W HN 0.537 nan 8.180 nan 0.000 0.739 114 K N 4.414 124.613 120.400 -0.335 0.000 2.334 114 K HA 0.243 4.566 4.320 0.004 0.000 0.265 114 K C -0.024 176.199 176.600 -0.628 0.000 1.039 114 K CA -0.194 55.796 56.287 -0.495 0.000 0.920 114 K CB 0.719 32.672 32.500 -0.912 0.000 1.160 114 K HN 0.310 nan 8.250 nan 0.000 0.451 115 E N 5.059 124.946 120.200 -0.522 0.000 2.324 115 E HA 0.015 4.367 4.350 0.004 0.000 0.271 115 E C 0.029 176.369 176.600 -0.434 0.000 1.028 115 E CA -0.029 56.079 56.400 -0.487 0.000 0.890 115 E CB 0.567 30.084 29.700 -0.305 0.000 1.004 115 E HN 0.721 nan 8.360 nan 0.000 0.431 116 L N 3.444 124.404 121.223 -0.438 0.000 2.249 116 L HA 0.309 4.651 4.340 0.004 0.000 0.207 116 L C 1.153 177.714 176.870 -0.514 0.000 1.090 116 L CA 0.571 55.198 54.840 -0.354 0.000 0.802 116 L CB 0.088 42.029 42.059 -0.198 0.000 0.947 116 L HN 0.652 nan 8.230 nan 0.000 0.453 117 G N -0.876 107.428 108.800 -0.828 0.000 2.466 117 G HA2 0.476 4.439 3.960 0.004 0.000 0.291 117 G HA3 0.476 4.439 3.960 0.004 0.000 0.291 117 G C -1.547 172.720 174.900 -1.056 0.000 1.460 117 G CA 0.123 44.365 45.100 -1.430 0.000 0.791 117 G HN 0.027 nan 8.290 nan 0.000 0.505 118 S N -0.916 114.289 115.700 -0.824 0.000 2.588 118 S HA 0.826 5.299 4.470 0.004 0.000 0.269 118 S C -1.414 172.862 174.600 -0.539 0.000 1.157 118 S CA -0.923 56.891 58.200 -0.644 0.000 0.824 118 S CB 2.565 65.481 63.200 -0.473 0.000 1.126 118 S HN 0.777 nan 8.310 nan 0.000 0.464 119 E N 0.054 119.734 120.200 -0.867 0.000 2.356 119 E HA 0.588 4.941 4.350 0.004 0.000 0.275 119 E C -1.690 174.549 176.600 -0.601 0.000 0.904 119 E CA -0.587 55.521 56.400 -0.487 0.000 0.757 119 E CB 1.851 31.390 29.700 -0.269 0.000 1.232 119 E HN 0.508 nan 8.360 nan 0.000 0.442 120 F N 0.506 120.395 119.950 -0.101 0.000 2.523 120 F HA 0.298 4.827 4.527 0.003 0.000 0.329 120 F C 0.594 176.372 175.800 -0.037 0.000 1.061 120 F CA -0.793 57.192 58.000 -0.025 0.000 0.967 120 F CB 1.151 40.172 39.000 0.035 0.000 1.218 120 F HN 0.512 nan 8.300 nan 0.000 0.480 121 N N 0.481 119.271 118.700 0.149 0.000 2.740 121 N HA -0.171 4.571 4.740 0.004 0.000 0.248 121 N C -1.059 174.445 175.510 -0.011 0.000 1.062 121 N CA -0.070 53.024 53.050 0.073 0.000 0.704 121 N CB -1.019 37.527 38.487 0.098 0.000 0.968 121 N HN 0.211 nan 8.380 nan 0.000 0.547 122 I N 1.036 121.529 120.570 -0.129 0.000 2.533 122 I HA 0.082 4.254 4.170 0.004 0.000 0.284 122 I C 1.549 177.638 176.117 -0.045 0.000 1.109 122 I CA 0.624 61.826 61.300 -0.163 0.000 1.412 122 I CB -0.176 37.517 38.000 -0.512 0.000 1.396 122 I HN 0.302 nan 8.210 nan 0.000 0.543 123 T N 2.045 116.554 114.554 -0.076 0.000 2.773 123 T HA 0.633 4.986 4.350 0.004 0.000 0.278 123 T C 0.949 175.359 174.700 -0.483 0.000 1.011 123 T CA -0.186 61.674 62.100 -0.400 0.000 1.014 123 T CB 1.606 70.293 68.868 -0.301 0.000 1.293 123 T HN 0.457 nan 8.240 nan 0.000 0.554 124 A N 0.614 122.906 122.820 -0.881 0.000 2.070 124 A HA -0.037 4.286 4.320 0.004 0.000 0.220 124 A C 1.884 179.468 177.584 0.001 0.000 1.159 124 A CA 1.696 53.436 52.037 -0.494 0.000 0.656 124 A CB -1.482 17.033 19.000 -0.809 0.000 0.800 124 A HN 0.982 nan 8.150 nan 0.000 0.453 125 N N -0.677 118.018 118.700 -0.008 0.000 2.383 125 N HA 0.362 5.105 4.740 0.004 0.000 0.192 125 N C 0.561 176.130 175.510 0.097 0.000 1.141 125 N CA 0.367 53.485 53.050 0.113 0.000 0.851 125 N CB 0.012 38.539 38.487 0.067 0.000 0.976 125 N HN 0.349 nan 8.380 nan 0.000 0.465 126 A N 0.272 123.148 122.820 0.094 0.000 2.448 126 A HA 0.519 4.841 4.320 0.004 0.000 0.239 126 A C 1.440 179.100 177.584 0.126 0.000 1.080 126 A CA 0.230 52.331 52.037 0.106 0.000 0.779 126 A CB -0.673 18.399 19.000 0.120 0.000 1.026 126 A HN 0.598 nan 8.150 nan 0.000 0.499 127 G N 0.797 109.656 108.800 0.099 0.000 2.611 127 G HA2 -0.256 3.706 3.960 0.004 0.000 0.301 127 G HA3 -0.256 3.706 3.960 0.004 0.000 0.301 127 G C 0.080 175.023 174.900 0.072 0.000 1.233 127 G CA 1.016 46.164 45.100 0.080 0.000 0.993 127 G HN 1.701 nan 8.290 nan 0.000 0.553 128 K N -0.066 120.376 120.400 0.070 0.000 2.375 128 K HA 0.739 5.062 4.320 0.004 0.000 0.249 128 K C -0.670 175.979 176.600 0.082 0.000 0.942 128 K CA -1.020 55.303 56.287 0.060 0.000 0.806 128 K CB 2.589 35.113 32.500 0.039 0.000 1.227 128 K HN 0.580 nan 8.250 nan 0.000 0.430 129 K N 2.292 122.720 120.400 0.045 0.000 2.234 129 K HA 0.240 4.562 4.320 0.004 0.000 0.277 129 K C -0.768 175.848 176.600 0.025 0.000 1.038 129 K CA -0.705 55.589 56.287 0.013 0.000 0.888 129 K CB 1.255 33.648 32.500 -0.178 0.000 1.091 129 K HN 0.611 nan 8.250 nan 0.000 0.467 130 V N 1.220 121.195 119.914 0.100 0.000 2.735 130 V HA 0.528 4.650 4.120 0.004 0.000 0.310 130 V C -1.142 175.049 176.094 0.162 0.000 1.061 130 V CA -1.006 61.365 62.300 0.118 0.000 0.913 130 V CB 1.684 33.595 31.823 0.148 0.000 1.005 130 V HN 0.784 nan 8.190 nan 0.000 0.428 131 K N 4.380 124.845 120.400 0.109 0.000 2.213 131 K HA 0.723 5.045 4.320 0.004 0.000 0.270 131 K C -1.323 175.350 176.600 0.122 0.000 1.002 131 K CA -0.666 55.692 56.287 0.119 0.000 0.868 131 K CB 1.175 33.703 32.500 0.048 0.000 1.093 131 K HN 0.856 nan 8.250 nan 0.000 0.454 132 I N 4.251 124.933 120.570 0.186 0.000 2.478 132 I HA 0.157 4.329 4.170 0.004 0.000 0.287 132 I C -0.526 175.642 176.117 0.086 0.000 1.042 132 I CA -0.916 60.427 61.300 0.071 0.000 1.067 132 I CB 1.778 39.726 38.000 -0.087 0.000 1.233 132 I HN 0.761 nan 8.210 nan 0.000 0.431 133 N N 4.995 123.702 118.700 0.012 0.000 2.725 133 N HA -0.196 4.546 4.740 0.004 0.000 0.251 133 N C 0.895 176.424 175.510 0.032 0.000 1.031 133 N CA 1.336 54.389 53.050 0.005 0.000 0.720 133 N CB -0.931 37.539 38.487 -0.027 0.000 0.930 133 N HN 1.207 nan 8.380 nan 0.000 0.543 134 G N -1.241 107.577 108.800 0.031 0.000 2.162 134 G HA2 -0.362 3.601 3.960 0.004 0.000 0.260 134 G HA3 -0.362 3.601 3.960 0.004 0.000 0.260 134 G C -0.004 174.909 174.900 0.022 0.000 0.976 134 G CA 1.014 46.127 45.100 0.021 0.000 0.655 134 G HN 0.732 nan 8.290 nan 0.000 0.533 135 K N 0.367 120.796 120.400 0.048 0.000 2.422 135 K HA 0.490 4.813 4.320 0.004 0.000 0.251 135 K C -1.200 175.369 176.600 -0.052 0.000 0.933 135 K CA -0.948 55.319 56.287 -0.034 0.000 0.798 135 K CB 1.274 33.723 32.500 -0.086 0.000 1.238 135 K HN -0.010 nan 8.250 nan 0.000 0.428 136 D N 2.162 122.487 120.400 -0.125 0.000 2.302 136 D HA 0.203 4.845 4.640 0.004 0.000 0.248 136 D C -0.869 175.292 176.300 -0.232 0.000 1.094 136 D CA 0.447 54.404 54.000 -0.072 0.000 0.897 136 D CB 0.640 41.398 40.800 -0.071 0.000 1.200 136 D HN 0.322 nan 8.370 nan 0.000 0.429 137 Y N -0.342 120.067 120.300 0.182 0.000 2.477 137 Y HA 0.215 4.768 4.550 0.005 0.000 0.347 137 Y C 0.553 176.623 175.900 0.283 0.000 0.981 137 Y CA -0.883 57.376 58.100 0.265 0.000 1.033 137 Y CB 1.834 40.459 38.460 0.275 0.000 1.245 137 Y HN 0.045 nan 8.280 nan 0.000 0.455 138 T N 2.983 117.836 114.554 0.499 0.000 2.814 138 T HA 0.319 4.672 4.350 0.004 0.000 0.297 138 T C -0.738 174.123 174.700 0.268 0.000 0.956 138 T CA -0.173 62.172 62.100 0.409 0.000 1.123 138 T CB 0.493 69.657 68.868 0.493 0.000 0.902 138 T HN 0.402 nan 8.240 nan 0.000 0.528 139 V N 6.180 126.169 119.914 0.125 0.000 2.487 139 V HA 0.590 4.713 4.120 0.004 0.000 0.298 139 V C -0.824 175.225 176.094 -0.076 0.000 1.028 139 V CA -0.922 61.311 62.300 -0.112 0.000 0.860 139 V CB 1.077 32.771 31.823 -0.215 0.000 0.991 139 V HN 0.824 nan 8.190 nan 0.000 0.427 140 I N 6.991 127.487 120.570 -0.124 0.000 2.362 140 I HA 0.483 4.656 4.170 0.004 0.000 0.289 140 I C -0.510 175.512 176.117 -0.159 0.000 0.994 140 I CA -0.424 60.853 61.300 -0.038 0.000 1.158 140 I CB 1.331 39.385 38.000 0.090 0.000 1.315 140 I HN 0.697 nan 8.210 nan 0.000 0.451 141 H N 7.136 126.024 119.070 -0.304 0.000 2.906 141 H HA 0.481 5.039 4.556 0.004 0.000 0.324 141 H C -1.272 173.761 175.328 -0.491 0.000 0.973 141 H CA -0.844 54.937 56.048 -0.445 0.000 1.321 141 H CB 0.879 30.473 29.762 -0.281 0.000 1.535 141 H HN 0.433 nan 8.280 nan 0.000 0.518 142 K N 2.697 122.683 120.400 -0.689 0.000 2.482 142 K HA 0.635 4.958 4.320 0.004 0.000 0.257 142 K C -1.420 174.765 176.600 -0.690 0.000 0.969 142 K CA -0.925 54.954 56.287 -0.680 0.000 0.842 142 K CB 2.465 34.550 32.500 -0.693 0.000 1.359 142 K HN 0.558 nan 8.250 nan 0.000 0.441 143 A N 1.621 124.135 122.820 -0.509 0.000 2.356 143 A HA 0.788 5.110 4.320 0.004 0.000 0.310 143 A C -1.438 175.979 177.584 -0.278 0.000 1.075 143 A CA -0.596 51.252 52.037 -0.315 0.000 0.746 143 A CB 0.495 19.414 19.000 -0.135 0.000 1.221 143 A HN 0.424 nan 8.150 nan 0.000 0.443 144 F N 1.117 121.130 119.950 0.105 0.000 2.492 144 F HA 0.678 5.207 4.527 0.003 0.000 0.327 144 F C 0.866 176.686 175.800 0.032 0.000 1.079 144 F CA -0.910 57.128 58.000 0.063 0.000 0.967 144 F CB 1.901 40.936 39.000 0.059 0.000 1.169 144 F HN 0.729 nan 8.300 nan 0.000 0.472 145 A N 3.258 126.208 122.820 0.216 0.000 2.462 145 A HA 0.469 4.792 4.320 0.004 0.000 0.243 145 A C -0.119 177.502 177.584 0.061 0.000 1.076 145 A CA -0.296 51.808 52.037 0.112 0.000 0.773 145 A CB -0.275 18.769 19.000 0.073 0.000 1.010 145 A HN 0.688 nan 8.150 nan 0.000 0.493 146 I N 4.735 125.343 120.570 0.064 0.000 2.337 146 I HA 0.217 4.390 4.170 0.004 0.000 0.291 146 I C -1.747 174.394 176.117 0.040 0.000 1.046 146 I CA -1.770 59.542 61.300 0.020 0.000 1.324 146 I CB 1.171 39.217 38.000 0.076 0.000 1.409 146 I HN 0.509 nan 8.210 nan 0.000 0.494 147 P HA 0.102 nan 4.420 nan 0.000 0.272 147 P C 0.041 177.406 177.300 0.108 0.000 1.230 147 P CA -0.170 62.950 63.100 0.034 0.000 0.788 147 P CB 0.949 32.635 31.700 -0.023 0.000 0.949 148 E N 0.929 121.184 120.200 0.093 0.000 2.118 148 E HA -0.225 4.128 4.350 0.004 0.000 0.195 148 E C 1.454 178.129 176.600 0.124 0.000 0.992 148 E CA 1.906 58.366 56.400 0.100 0.000 0.804 148 E CB -0.574 29.168 29.700 0.070 0.000 0.741 148 E HN 0.613 nan 8.360 nan 0.000 0.458 149 D N -0.213 120.274 120.400 0.145 0.000 2.348 149 D HA -0.162 4.480 4.640 0.004 0.000 0.216 149 D C 0.944 177.354 176.300 0.182 0.000 0.970 149 D CA 0.570 54.662 54.000 0.153 0.000 0.889 149 D CB -0.195 40.699 40.800 0.156 0.000 0.912 149 D HN 0.196 nan 8.370 nan 0.000 0.524 150 F N 0.772 120.722 119.950 -0.000 0.000 2.727 150 F HA 0.286 4.816 4.527 0.005 0.000 0.302 150 F C 0.928 176.763 175.800 0.058 0.000 1.097 150 F CA -0.371 57.616 58.000 -0.022 0.000 1.330 150 F CB 0.134 39.049 39.000 -0.142 0.000 1.084 150 F HN -0.281 nan 8.300 nan 0.000 0.578 151 R N 0.426 121.045 120.500 0.198 0.000 4.138 151 R HA 0.294 4.637 4.340 0.004 0.000 0.206 151 R C 0.067 176.478 176.300 0.185 0.000 1.667 151 R CA 0.132 56.377 56.100 0.241 0.000 1.481 151 R CB 0.023 30.444 30.300 0.201 0.000 1.388 151 R HN 0.029 nan 8.270 nan 0.000 0.776 152 T N -0.595 114.079 114.554 0.200 0.000 2.658 152 T HA 0.155 4.508 4.350 0.004 0.000 0.305 152 T C -1.325 173.459 174.700 0.141 0.000 1.551 152 T CA -0.881 61.284 62.100 0.108 0.000 0.985 152 T CB 0.989 69.873 68.868 0.027 0.000 1.731 152 T HN 0.236 nan 8.240 nan 0.000 0.486 153 K N 1.947 122.382 120.400 0.057 0.000 2.379 153 K HA 0.472 4.795 4.320 0.004 0.000 0.284 153 K C -0.253 176.399 176.600 0.086 0.000 1.044 153 K CA -0.253 56.072 56.287 0.064 0.000 0.974 153 K CB 0.440 32.946 32.500 0.010 0.000 0.962 153 K HN 0.203 nan 8.250 nan 0.000 0.474 154 K N 2.077 122.609 120.400 0.221 0.000 2.509 154 K HA 0.270 4.593 4.320 0.004 0.000 0.266 154 K C -0.724 176.054 176.600 0.298 0.000 0.987 154 K CA -1.055 55.341 56.287 0.183 0.000 0.868 154 K CB 1.836 34.410 32.500 0.123 0.000 1.421 154 K HN 0.469 nan 8.250 nan 0.000 0.444 155 R N 0.691 121.337 120.500 0.244 0.000 2.502 155 R HA 0.055 4.398 4.340 0.004 0.000 0.292 155 R C 0.128 176.647 176.300 0.364 0.000 0.998 155 R CA 0.444 56.735 56.100 0.317 0.000 1.056 155 R CB 0.239 30.707 30.300 0.280 0.000 0.939 155 R HN 0.691 nan 8.270 nan 0.000 0.411 156 A N 5.248 128.342 122.820 0.456 0.000 2.734 156 A HA 0.051 4.373 4.320 0.004 0.000 0.279 156 A C 0.067 177.699 177.584 0.080 0.000 1.386 156 A CA -0.141 52.109 52.037 0.356 0.000 0.987 156 A CB -0.100 19.116 19.000 0.360 0.000 1.041 156 A HN 0.780 nan 8.150 nan 0.000 0.569 157 Q N 0.517 120.159 119.800 -0.264 0.000 2.325 157 Q HA 0.532 4.875 4.340 0.004 0.000 0.262 157 Q C -1.509 174.287 176.000 -0.341 0.000 0.968 157 Q CA -0.703 54.671 55.803 -0.715 0.000 0.877 157 Q CB 1.154 29.111 28.738 -1.302 0.000 1.253 157 Q HN 0.421 nan 8.270 nan 0.000 0.448 158 L N 4.956 125.997 121.223 -0.302 0.000 2.289 158 L HA 0.508 4.851 4.340 0.004 0.000 0.285 158 L C -1.397 175.361 176.870 -0.188 0.000 1.049 158 L CA -0.287 54.428 54.840 -0.209 0.000 0.804 158 L CB 1.679 43.672 42.059 -0.110 0.000 1.195 158 L HN 0.443 nan 8.230 nan 0.000 0.428 159 V N 5.494 125.276 119.914 -0.219 0.000 2.540 159 V HA 0.451 4.574 4.120 0.004 0.000 0.302 159 V C -0.790 175.176 176.094 -0.213 0.000 1.035 159 V CA -0.451 61.786 62.300 -0.105 0.000 0.873 159 V CB 1.584 33.372 31.823 -0.059 0.000 0.992 159 V HN 0.496 nan 8.190 nan 0.000 0.428 160 F N 3.003 122.945 119.950 -0.014 0.000 2.388 160 F HA 0.517 5.047 4.527 0.004 0.000 0.358 160 F C 0.335 176.088 175.800 -0.079 0.000 1.122 160 F CA -0.256 57.684 58.000 -0.100 0.000 1.056 160 F CB 1.564 40.535 39.000 -0.049 0.000 1.155 160 F HN 0.452 nan 8.300 nan 0.000 0.461 161 Q N 3.620 123.403 119.800 -0.029 0.000 2.256 161 Q HA 0.556 4.898 4.340 0.004 0.000 0.257 161 Q C -1.739 174.133 176.000 -0.213 0.000 0.936 161 Q CA -0.459 55.384 55.803 0.066 0.000 0.903 161 Q CB 1.068 29.955 28.738 0.248 0.000 1.263 161 Q HN 0.552 nan 8.270 nan 0.000 0.440 162 F N 1.359 121.386 119.950 0.127 0.000 2.532 162 F HA 0.745 5.274 4.527 0.003 0.000 0.321 162 F C -0.213 175.523 175.800 -0.107 0.000 1.089 162 F CA -0.750 57.302 58.000 0.086 0.000 0.926 162 F CB 2.373 41.425 39.000 0.085 0.000 1.168 162 F HN 0.580 nan 8.300 nan 0.000 0.459 163 A N 1.697 124.400 122.820 -0.196 0.000 2.414 163 A HA 0.659 4.981 4.320 0.004 0.000 0.286 163 A C -0.289 176.830 177.584 -0.775 0.000 1.073 163 A CA -0.620 50.993 52.037 -0.706 0.000 0.727 163 A CB 0.639 18.519 19.000 -1.866 0.000 1.215 163 A HN 0.978 nan 8.150 nan 0.000 0.430 164 G N 1.045 109.203 108.800 -1.071 0.000 2.398 164 G HA2 0.448 4.411 3.960 0.004 0.000 0.246 164 G HA3 0.448 4.411 3.960 0.004 0.000 0.246 164 G C -0.181 174.460 174.900 -0.431 0.000 1.289 164 G CA -0.077 44.313 45.100 -1.183 0.000 0.869 164 G HN 0.738 nan 8.290 nan 0.000 0.543 165 Q N 1.949 121.627 119.800 -0.203 0.000 2.571 165 Q HA 0.156 4.499 4.340 0.004 0.000 0.243 165 Q C -0.195 175.832 176.000 0.044 0.000 1.055 165 Q CA -0.746 55.060 55.803 0.006 0.000 0.815 165 Q CB 0.665 29.462 28.738 0.099 0.000 1.151 165 Q HN 0.718 nan 8.270 nan 0.000 0.519 166 N N 0.295 119.025 118.700 0.050 0.000 2.721 166 N HA -0.172 4.571 4.740 0.004 0.000 0.249 166 N C -0.614 174.951 175.510 0.092 0.000 1.072 166 N CA 1.018 54.111 53.050 0.072 0.000 0.710 166 N CB -1.017 37.514 38.487 0.073 0.000 0.993 166 N HN 0.442 nan 8.380 nan 0.000 0.547 167 S N 0.659 116.420 115.700 0.102 0.000 2.585 167 S HA 0.432 4.905 4.470 0.004 0.000 0.277 167 S C 1.074 175.831 174.600 0.263 0.000 1.241 167 S CA -0.533 57.796 58.200 0.215 0.000 1.041 167 S CB 0.795 64.169 63.200 0.290 0.000 0.987 167 S HN 0.396 nan 8.310 nan 0.000 0.512 168 N N 2.883 121.740 118.700 0.262 0.000 2.234 168 N HA 0.028 4.771 4.740 0.004 0.000 0.227 168 N C -0.600 175.042 175.510 0.221 0.000 1.151 168 N CA -0.405 52.769 53.050 0.207 0.000 0.865 168 N CB -0.479 38.084 38.487 0.127 0.000 1.066 168 N HN 0.578 nan 8.380 nan 0.000 0.515 169 Y N 2.335 122.772 120.300 0.227 0.000 2.526 169 Y HA 0.182 4.735 4.550 0.004 0.000 0.330 169 Y C -0.255 175.599 175.900 -0.076 0.000 1.156 169 Y CA 0.142 58.318 58.100 0.126 0.000 1.419 169 Y CB 0.533 39.137 38.460 0.240 0.000 1.250 169 Y HN -0.041 nan 8.280 nan 0.000 0.540 170 K N 5.315 125.263 120.400 -0.754 0.000 2.604 170 K HA 0.653 4.976 4.320 0.004 0.000 0.247 170 K C -0.556 175.490 176.600 -0.923 0.000 0.956 170 K CA -0.435 55.440 56.287 -0.688 0.000 0.896 170 K CB 1.393 33.679 32.500 -0.356 0.000 1.131 170 K HN 0.932 nan 8.250 nan 0.000 0.440 171 G N 2.674 110.900 108.800 -0.958 0.000 2.315 171 G HA2 0.225 4.188 3.960 0.004 0.000 0.294 171 G HA3 0.225 4.188 3.960 0.004 0.000 0.294 171 G C -3.343 171.323 174.900 -0.389 0.000 1.300 171 G CA -0.780 43.925 45.100 -0.658 0.000 0.843 171 G HN 0.208 nan 8.290 nan 0.000 0.527 172 P HA 0.595 nan 4.420 nan 0.000 0.277 172 P C -0.687 176.449 177.300 -0.273 0.000 1.240 172 P CA -0.254 62.629 63.100 -0.363 0.000 0.798 172 P CB 1.610 33.002 31.700 -0.514 0.000 0.979 173 I N 2.249 122.523 120.570 -0.492 0.000 2.498 173 I HA 0.331 4.504 4.170 0.004 0.000 0.290 173 I C -0.471 175.364 176.117 -0.471 0.000 1.032 173 I CA -0.949 60.114 61.300 -0.395 0.000 1.073 173 I CB 1.543 39.213 38.000 -0.550 0.000 1.251 173 I HN 0.265 nan 8.210 nan 0.000 0.426 174 Y N 5.685 125.931 120.300 -0.090 0.000 2.420 174 Y HA 0.650 5.202 4.550 0.004 0.000 0.334 174 Y C -0.229 175.658 175.900 -0.022 0.000 1.094 174 Y CA -0.776 57.254 58.100 -0.116 0.000 1.126 174 Y CB 1.457 39.835 38.460 -0.137 0.000 1.217 174 Y HN 0.267 nan 8.280 nan 0.000 0.462 175 L N 2.670 123.874 121.223 -0.031 0.000 2.346 175 L HA 0.595 4.937 4.340 0.004 0.000 0.274 175 L C -0.933 175.953 176.870 0.026 0.000 1.007 175 L CA -0.639 54.178 54.840 -0.040 0.000 0.818 175 L CB 2.018 43.870 42.059 -0.344 0.000 1.284 175 L HN 0.638 nan 8.230 nan 0.000 0.424 176 D N 0.735 121.281 120.400 0.243 0.000 2.599 176 D HA 0.252 4.895 4.640 0.004 0.000 0.252 176 D C -0.798 175.665 176.300 0.272 0.000 1.232 176 D CA -0.331 53.865 54.000 0.326 0.000 0.819 176 D CB 1.478 42.412 40.800 0.224 0.000 1.401 176 D HN 0.423 nan 8.370 nan 0.000 0.429 177 N N 0.153 118.979 118.700 0.211 0.000 2.714 177 N HA -0.130 4.612 4.740 0.004 0.000 0.253 177 N C -0.754 174.849 175.510 0.154 0.000 1.024 177 N CA 0.480 53.598 53.050 0.113 0.000 0.726 177 N CB -1.255 37.267 38.487 0.058 0.000 0.908 177 N HN 0.176 nan 8.380 nan 0.000 0.542 178 V N 1.110 121.137 119.914 0.189 0.000 2.455 178 V HA 0.224 4.347 4.120 0.004 0.000 0.273 178 V C 0.990 177.205 176.094 0.202 0.000 1.045 178 V CA 0.039 62.513 62.300 0.290 0.000 0.976 178 V CB 0.874 32.932 31.823 0.392 0.000 0.993 178 V HN 0.149 nan 8.190 nan 0.000 0.475 179 R N 5.316 125.943 120.500 0.212 0.000 2.628 179 R HA 0.601 4.944 4.340 0.004 0.000 0.288 179 R C -1.388 175.023 176.300 0.184 0.000 0.980 179 R CA -0.869 55.328 56.100 0.162 0.000 0.891 179 R CB 2.375 32.760 30.300 0.141 0.000 1.188 179 R HN 0.470 nan 8.270 nan 0.000 0.450 180 I N 3.500 124.169 120.570 0.165 0.000 2.312 180 I HA 0.418 4.590 4.170 0.004 0.000 0.290 180 I C 0.128 176.474 176.117 0.383 0.000 1.008 180 I CA -0.443 60.983 61.300 0.211 0.000 1.226 180 I CB 0.926 38.949 38.000 0.037 0.000 1.371 180 I HN 0.480 nan 8.210 nan 0.000 0.468 181 R N 7.400 128.145 120.500 0.407 0.000 2.750 181 R HA 0.413 4.756 4.340 0.004 0.000 0.281 181 R C -1.839 174.621 176.300 0.266 0.000 0.972 181 R CA -1.499 54.788 56.100 0.312 0.000 0.912 181 R CB 2.405 32.814 30.300 0.181 0.000 1.187 181 R HN 0.274 nan 8.270 nan 0.000 0.464 182 P HA -0.081 nan 4.420 nan 0.000 0.226 182 P C -0.461 176.863 177.300 0.039 0.000 1.153 182 P CA 0.853 63.945 63.100 -0.014 0.000 0.777 182 P CB 0.366 31.994 31.700 -0.119 0.000 0.794 183 E N 1.179 121.413 120.200 0.058 0.000 2.414 183 E HA 0.052 4.405 4.350 0.004 0.000 0.263 183 E C -0.228 176.406 176.600 0.057 0.000 1.000 183 E CA 0.383 56.811 56.400 0.047 0.000 0.914 183 E CB -0.368 29.358 29.700 0.043 0.000 0.948 183 E HN 0.177 nan 8.360 nan 0.000 0.444 184 D N 1.171 121.596 120.400 0.041 0.000 2.399 184 D HA 0.293 4.936 4.640 0.004 0.000 0.241 184 D C -0.010 176.312 176.300 0.038 0.000 1.133 184 D CA 0.011 54.037 54.000 0.044 0.000 0.890 184 D CB 0.704 41.523 40.800 0.031 0.000 1.201 184 D HN 0.499 nan 8.370 nan 0.000 0.432 185 A N 0.000 122.849 122.820 0.048 0.000 2.254 185 A HA 0.000 4.323 4.320 0.004 0.000 0.244 185 A CA 0.000 52.059 52.037 0.037 0.000 0.836 185 A CB 0.000 19.044 19.000 0.073 0.000 0.831 185 A HN 0.000 nan 8.150 nan 0.000 0.486