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 1z3y_1_A DATA FIRST_RESID -2 DATA SEQUENCE PEFMVTXXPA LADLQEQLYN GNEKSQLAAM STLSTAGTEG YHLLQEFLKD DATA SEQUENCE SATFSPPPAP WIRGQAYRLL FHSPEASVQA FLQQHYPQGV IPLRSDRGVD DATA SEQUENCE YQELAKLFVA EKFEAADRLT TQKLCELAGP LAQKRRWLYF TEVEQLPIPD DATA SEQUENCE LQTIDQLWLA FSLGRFGYSV QRQLWLGCGQ NWDRLWEKIG WRQGKRWPRY DATA SEQUENCE PNEFIWDLSA PRGHLPLTNQ LRGVQVLNAL LNHPAWTA 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.194 177.300 -0.176 0.000 1.155 -2 P CA 0.000 63.002 63.100 -0.163 0.000 0.800 -2 P CB 0.000 31.620 31.700 -0.133 0.000 0.726 -1 E N 0.894 120.897 120.200 -0.328 0.000 2.107 -1 E HA -0.002 4.353 4.350 0.008 0.000 0.191 -1 E C -0.069 176.452 176.600 -0.132 0.000 0.982 -1 E CA 1.001 57.266 56.400 -0.224 0.000 0.809 -1 E CB 0.129 29.651 29.700 -0.297 0.000 0.756 -1 E HN 0.418 nan 8.360 nan 0.000 0.459 0 F N -2.167 117.695 119.950 -0.146 0.000 2.745 0 F HA 0.488 5.020 4.527 0.008 0.000 0.316 0 F C -0.727 175.019 175.800 -0.089 0.000 1.155 0 F CA -1.566 56.334 58.000 -0.167 0.000 0.937 0 F CB 0.649 39.326 39.000 -0.538 0.000 1.361 0 F HN -0.290 nan 8.300 nan 0.000 0.472 1 M N 2.429 122.193 119.600 0.274 0.000 2.367 1 M HA 0.550 5.035 4.480 0.008 0.000 0.339 1 M C 0.651 177.082 176.300 0.218 0.000 1.177 1 M CA -0.367 55.043 55.300 0.183 0.000 1.068 1 M CB 1.557 34.251 32.600 0.155 0.000 1.602 1 M HN 1.034 nan 8.290 nan 0.000 0.457 2 V N 1.046 121.045 119.914 0.143 0.000 2.369 2 V HA -0.330 3.795 4.120 0.008 0.000 0.178 2 V C 0.759 176.929 176.094 0.127 0.000 0.828 2 V CA 1.250 63.620 62.300 0.116 0.000 1.084 2 V CB -2.301 29.567 31.823 0.076 0.000 0.769 2 V HN 1.322 nan 8.190 nan 0.000 0.542 7 A N 0.441 123.263 122.820 0.003 0.000 2.024 7 A HA -0.043 4.282 4.320 0.008 0.000 0.220 7 A C 1.672 179.251 177.584 -0.009 0.000 1.164 7 A CA 1.494 53.530 52.037 -0.003 0.000 0.643 7 A CB -0.811 18.185 19.000 -0.005 0.000 0.806 7 A HN 0.282 nan 8.150 nan 0.000 0.451 8 L N -1.321 119.897 121.223 -0.009 0.000 2.628 8 L HA 0.192 4.537 4.340 0.008 0.000 0.229 8 L C 2.440 179.298 176.870 -0.020 0.000 1.137 8 L CA 0.322 55.150 54.840 -0.021 0.000 0.909 8 L CB -0.234 41.810 42.059 -0.025 0.000 1.137 8 L HN 0.371 nan 8.230 nan 0.000 0.470 9 A N 0.474 123.293 122.820 -0.000 0.000 1.898 9 A HA -0.163 4.161 4.320 0.008 0.000 0.216 9 A C 1.860 179.452 177.584 0.013 0.000 1.181 9 A CA 1.572 53.620 52.037 0.018 0.000 0.620 9 A CB -0.195 18.828 19.000 0.038 0.000 0.819 9 A HN 0.311 nan 8.150 nan 0.000 0.442 10 D N 0.158 120.563 120.400 0.008 0.000 2.149 10 D HA -0.072 4.573 4.640 0.008 0.000 0.201 10 D C 1.960 178.253 176.300 -0.012 0.000 0.972 10 D CA 0.820 54.826 54.000 0.010 0.000 0.835 10 D CB -0.353 40.452 40.800 0.008 0.000 0.966 10 D HN 0.431 nan 8.370 nan 0.000 0.476 11 L N 0.638 121.842 121.223 -0.032 0.000 2.046 11 L HA -0.210 4.135 4.340 0.008 0.000 0.208 11 L C 2.693 179.513 176.870 -0.084 0.000 1.077 11 L CA 1.175 55.981 54.840 -0.055 0.000 0.747 11 L CB -0.386 41.636 42.059 -0.062 0.000 0.896 11 L HN 0.039 nan 8.230 nan 0.000 0.432 12 Q N -0.093 119.638 119.800 -0.115 0.000 2.050 12 Q HA -0.267 4.077 4.340 0.008 0.000 0.202 12 Q C 2.257 178.100 176.000 -0.262 0.000 0.980 12 Q CA 1.653 57.316 55.803 -0.232 0.000 0.840 12 Q CB -0.052 28.467 28.738 -0.364 0.000 0.898 12 Q HN 0.349 nan 8.270 nan 0.000 0.424 13 E N 0.382 120.506 120.200 -0.126 0.000 2.077 13 E HA -0.236 4.118 4.350 0.008 0.000 0.193 13 E C 1.909 178.569 176.600 0.101 0.000 0.989 13 E CA 1.595 58.041 56.400 0.076 0.000 0.800 13 E CB 0.013 29.809 29.700 0.160 0.000 0.746 13 E HN 0.506 nan 8.360 nan 0.000 0.452 14 Q N 0.105 119.925 119.800 0.034 0.000 2.084 14 Q HA -0.156 4.189 4.340 0.008 0.000 0.202 14 Q C 2.312 178.310 176.000 -0.004 0.000 0.978 14 Q CA 1.218 57.032 55.803 0.018 0.000 0.844 14 Q CB -0.213 28.517 28.738 -0.013 0.000 0.898 14 Q HN 0.171 nan 8.270 nan 0.000 0.426 15 L N -0.412 120.776 121.223 -0.060 0.000 2.043 15 L HA -0.232 4.113 4.340 0.008 0.000 0.212 15 L C 1.743 178.541 176.870 -0.120 0.000 1.075 15 L CA 1.916 56.620 54.840 -0.227 0.000 0.752 15 L CB -0.513 41.339 42.059 -0.346 0.000 0.891 15 L HN 0.194 nan 8.230 nan 0.000 0.432 16 Y N -0.584 119.729 120.300 0.022 0.000 2.269 16 Y HA -0.017 4.538 4.550 0.008 0.000 0.294 16 Y C 2.126 178.161 175.900 0.224 0.000 1.120 16 Y CA 1.435 59.746 58.100 0.351 0.000 1.159 16 Y CB -0.159 38.553 38.460 0.420 0.000 1.024 16 Y HN 0.308 nan 8.280 nan 0.000 0.532 17 N N -0.944 117.918 118.700 0.270 0.000 2.171 17 N HA 0.155 4.900 4.740 0.008 0.000 0.212 17 N C 0.679 176.219 175.510 0.051 0.000 1.184 17 N CA 0.434 53.556 53.050 0.120 0.000 0.888 17 N CB 0.416 38.986 38.487 0.137 0.000 1.038 17 N HN 0.154 nan 8.380 nan 0.000 0.517 18 G N 1.044 109.872 108.800 0.048 0.000 2.634 18 G HA2 0.167 4.132 3.960 0.008 0.000 0.255 18 G HA3 0.167 4.132 3.960 0.008 0.000 0.255 18 G C 0.458 175.359 174.900 0.002 0.000 1.205 18 G CA -0.388 44.722 45.100 0.017 0.000 0.884 18 G HN 0.273 nan 8.290 nan 0.000 0.549 19 N N -0.605 118.095 118.700 0.000 0.000 2.288 19 N HA 0.020 4.764 4.740 0.008 0.000 0.237 19 N C 0.909 176.421 175.510 0.004 0.000 1.311 19 N CA 0.053 53.102 53.050 -0.000 0.000 0.909 19 N CB 0.670 39.161 38.487 0.006 0.000 1.167 19 N HN 0.634 nan 8.380 nan 0.000 0.476 20 E N -0.445 119.763 120.200 0.013 0.000 2.085 20 E HA -0.266 4.088 4.350 0.008 0.000 0.194 20 E C 1.457 178.090 176.600 0.056 0.000 0.994 20 E CA 1.269 57.687 56.400 0.030 0.000 0.801 20 E CB -0.102 29.644 29.700 0.078 0.000 0.743 20 E HN 0.687 nan 8.360 nan 0.000 0.453 21 K N 0.602 121.035 120.400 0.056 0.000 2.063 21 K HA -0.184 4.141 4.320 0.008 0.000 0.208 21 K C 2.380 178.992 176.600 0.020 0.000 1.048 21 K CA 1.549 57.863 56.287 0.046 0.000 0.928 21 K CB -0.153 32.367 32.500 0.034 0.000 0.713 21 K HN -0.018 nan 8.250 nan 0.000 0.442 22 S N 0.338 116.043 115.700 0.008 0.000 2.368 22 S HA -0.143 4.332 4.470 0.008 0.000 0.224 22 S C 1.896 176.478 174.600 -0.030 0.000 1.029 22 S CA 1.187 59.383 58.200 -0.008 0.000 0.988 22 S CB -0.094 63.103 63.200 -0.005 0.000 0.838 22 S HN 0.392 nan 8.310 nan 0.000 0.462 23 Q N 0.279 120.055 119.800 -0.039 0.000 2.050 23 Q HA -0.042 4.303 4.340 0.008 0.000 0.202 23 Q C 2.283 178.223 176.000 -0.099 0.000 0.980 23 Q CA 1.598 57.341 55.803 -0.100 0.000 0.840 23 Q CB -0.305 28.371 28.738 -0.102 0.000 0.898 23 Q HN 0.510 nan 8.270 nan 0.000 0.424 24 L N 0.032 121.237 121.223 -0.029 0.000 2.056 24 L HA -0.169 4.176 4.340 0.008 0.000 0.207 24 L C 2.505 179.368 176.870 -0.011 0.000 1.078 24 L CA 0.909 55.752 54.840 0.004 0.000 0.749 24 L CB -0.569 41.533 42.059 0.072 0.000 0.901 24 L HN 0.217 nan 8.230 nan 0.000 0.433 25 A N 0.060 122.872 122.820 -0.013 0.000 1.902 25 A HA -0.153 4.172 4.320 0.008 0.000 0.217 25 A C 2.546 180.106 177.584 -0.041 0.000 1.181 25 A CA 1.685 53.711 52.037 -0.018 0.000 0.623 25 A CB -0.711 18.282 19.000 -0.012 0.000 0.818 25 A HN 0.386 nan 8.150 nan 0.000 0.443 26 A N 0.696 123.478 122.820 -0.062 0.000 1.877 26 A HA -0.175 4.149 4.320 0.008 0.000 0.216 26 A C 2.348 179.865 177.584 -0.112 0.000 1.186 26 A CA 2.274 54.259 52.037 -0.088 0.000 0.620 26 A CB -0.768 18.167 19.000 -0.108 0.000 0.822 26 A HN 0.823 nan 8.150 nan 0.000 0.443 27 M N -1.629 117.890 119.600 -0.135 0.000 2.229 27 M HA -0.050 4.435 4.480 0.008 0.000 0.264 27 M C 2.129 178.381 176.300 -0.080 0.000 1.063 27 M CA 2.181 57.400 55.300 -0.134 0.000 1.114 27 M CB -0.653 31.858 32.600 -0.148 0.000 1.387 27 M HN 0.263 nan 8.290 nan 0.000 0.420 28 S N 0.619 116.292 115.700 -0.046 0.000 2.356 28 S HA -0.137 4.337 4.470 0.008 0.000 0.223 28 S C 1.861 176.432 174.600 -0.048 0.000 1.032 28 S CA 2.175 60.362 58.200 -0.021 0.000 1.005 28 S CB -0.610 62.591 63.200 0.001 0.000 0.867 28 S HN 0.680 nan 8.310 nan 0.000 0.449 29 T N 2.698 117.216 114.554 -0.058 0.000 2.777 29 T HA 0.053 4.407 4.350 0.008 0.000 0.266 29 T C 1.762 176.398 174.700 -0.106 0.000 1.040 29 T CA 1.344 63.404 62.100 -0.066 0.000 1.141 29 T CB -0.406 68.430 68.868 -0.054 0.000 0.868 29 T HN 0.310 nan 8.240 nan 0.000 0.444 30 L N 1.723 122.868 121.223 -0.131 0.000 2.127 30 L HA -0.115 4.229 4.340 0.008 0.000 0.211 30 L C 2.804 179.475 176.870 -0.331 0.000 1.089 30 L CA 1.378 56.108 54.840 -0.184 0.000 0.757 30 L CB -0.685 41.275 42.059 -0.165 0.000 0.899 30 L HN 0.384 nan 8.230 nan 0.000 0.434 31 S N -1.685 113.817 115.700 -0.330 0.000 2.507 31 S HA -0.130 4.344 4.470 0.008 0.000 0.235 31 S C 1.761 176.132 174.600 -0.382 0.000 0.988 31 S CA 1.126 59.002 58.200 -0.540 0.000 0.944 31 S CB -0.656 62.459 63.200 -0.141 0.000 0.762 31 S HN 0.575 nan 8.310 nan 0.000 0.526 32 T N -2.503 111.927 114.554 -0.206 0.000 3.086 32 T HA 0.552 4.906 4.350 0.008 0.000 0.250 32 T C 1.049 175.689 174.700 -0.101 0.000 1.074 32 T CA 0.194 62.232 62.100 -0.103 0.000 0.988 32 T CB 0.161 68.999 68.868 -0.050 0.000 0.988 32 T HN 0.441 nan 8.240 nan 0.000 0.530 33 A N 0.736 123.459 122.820 -0.163 0.000 2.577 33 A HA 0.741 5.066 4.320 0.008 0.000 0.280 33 A C 1.446 178.985 177.584 -0.075 0.000 1.331 33 A CA 0.011 51.986 52.037 -0.102 0.000 0.935 33 A CB -1.182 17.759 19.000 -0.099 0.000 1.082 33 A HN 1.139 nan 8.150 nan 0.000 0.525 34 G N -0.360 108.409 108.800 -0.052 0.000 2.601 34 G HA2 -0.330 3.634 3.960 0.008 0.000 0.261 34 G HA3 -0.330 3.634 3.960 0.008 0.000 0.261 34 G C 0.954 175.937 174.900 0.139 0.000 1.289 34 G CA 0.332 45.475 45.100 0.071 0.000 0.920 34 G HN 0.617 nan 8.290 nan 0.000 0.571 35 T N 0.338 114.982 114.554 0.149 0.000 2.665 35 T HA -0.153 4.202 4.350 0.008 0.000 0.268 35 T C 2.112 176.902 174.700 0.149 0.000 1.035 35 T CA 2.439 64.638 62.100 0.165 0.000 1.151 35 T CB -0.292 68.630 68.868 0.089 0.000 0.862 35 T HN 0.715 nan 8.240 nan 0.000 0.438 36 E N 1.030 121.279 120.200 0.082 0.000 2.072 36 E HA -0.022 4.333 4.350 0.008 0.000 0.191 36 E C 2.374 179.018 176.600 0.074 0.000 0.985 36 E CA 1.531 57.978 56.400 0.078 0.000 0.801 36 E CB -0.973 28.748 29.700 0.035 0.000 0.750 36 E HN 0.443 nan 8.360 nan 0.000 0.452 37 G N -0.734 108.059 108.800 -0.012 0.000 2.446 37 G HA2 -0.284 3.680 3.960 0.008 0.000 0.217 37 G HA3 -0.284 3.680 3.960 0.008 0.000 0.217 37 G C 1.249 176.081 174.900 -0.113 0.000 1.168 37 G CA 1.123 46.154 45.100 -0.116 0.000 0.771 37 G HN 0.317 nan 8.290 nan 0.000 0.551 38 Y N 0.011 120.334 120.300 0.038 0.000 2.242 38 Y HA -0.086 4.469 4.550 0.008 0.000 0.291 38 Y C 2.607 178.517 175.900 0.018 0.000 1.137 38 Y CA 1.148 59.267 58.100 0.030 0.000 1.181 38 Y CB -0.706 37.777 38.460 0.039 0.000 0.989 38 Y HN 0.371 nan 8.280 nan 0.000 0.527 39 H N -0.316 118.817 119.070 0.105 0.000 2.352 39 H HA -0.159 4.402 4.556 0.008 0.000 0.299 39 H C 1.855 177.186 175.328 0.004 0.000 1.097 39 H CA 1.591 57.648 56.048 0.016 0.000 1.311 39 H CB -0.053 29.717 29.762 0.014 0.000 1.377 39 H HN 0.207 nan 8.280 nan 0.000 0.504 40 L N 0.990 122.209 121.223 -0.006 0.000 2.079 40 L HA -0.185 4.160 4.340 0.008 0.000 0.210 40 L C 2.877 179.737 176.870 -0.016 0.000 1.081 40 L CA 1.082 55.903 54.840 -0.032 0.000 0.752 40 L CB -1.124 40.932 42.059 -0.004 0.000 0.896 40 L HN 0.313 nan 8.230 nan 0.000 0.433 41 L N -1.525 119.697 121.223 -0.002 0.000 2.093 41 L HA -0.224 4.121 4.340 0.008 0.000 0.208 41 L C 2.592 179.497 176.870 0.059 0.000 1.085 41 L CA 0.938 55.812 54.840 0.058 0.000 0.755 41 L CB -0.489 41.626 42.059 0.093 0.000 0.904 41 L HN 0.362 nan 8.230 nan 0.000 0.435 42 Q N -0.227 119.510 119.800 -0.104 0.000 2.061 42 Q HA -0.221 4.123 4.340 0.008 0.000 0.204 42 Q C 2.196 178.041 176.000 -0.259 0.000 0.984 42 Q CA 1.404 56.990 55.803 -0.362 0.000 0.846 42 Q CB -0.084 28.145 28.738 -0.848 0.000 0.902 42 Q HN 0.419 nan 8.270 nan 0.000 0.421 43 E N 0.246 120.291 120.200 -0.259 0.000 2.110 43 E HA -0.180 4.174 4.350 0.008 0.000 0.193 43 E C 1.723 178.352 176.600 0.047 0.000 0.988 43 E CA 0.781 57.123 56.400 -0.096 0.000 0.804 43 E CB -0.298 29.356 29.700 -0.075 0.000 0.745 43 E HN 0.309 nan 8.360 nan 0.000 0.458 44 F N 1.517 121.405 119.950 -0.104 0.000 2.134 44 F HA -0.165 4.367 4.527 0.007 0.000 0.299 44 F C 2.162 177.803 175.800 -0.264 0.000 1.097 44 F CA 1.119 58.923 58.000 -0.328 0.000 1.264 44 F CB -0.315 38.447 39.000 -0.397 0.000 1.001 44 F HN -0.079 nan 8.300 nan 0.000 0.479 45 L N 0.116 121.217 121.223 -0.203 0.000 2.042 45 L HA -0.265 4.079 4.340 0.008 0.000 0.210 45 L C 2.457 179.232 176.870 -0.158 0.000 1.076 45 L CA 1.801 56.503 54.840 -0.229 0.000 0.749 45 L CB -0.673 41.396 42.059 0.017 0.000 0.893 45 L HN 0.168 nan 8.230 nan 0.000 0.432 46 K N -0.275 120.120 120.400 -0.007 0.000 2.002 46 K HA -0.163 4.161 4.320 0.008 0.000 0.209 46 K C 1.765 178.283 176.600 -0.137 0.000 1.048 46 K CA 1.605 57.896 56.287 0.007 0.000 0.930 46 K CB -0.159 32.374 32.500 0.055 0.000 0.714 46 K HN 0.240 nan 8.250 nan 0.000 0.438 47 D N 0.373 120.664 120.400 -0.182 0.000 2.123 47 D HA -0.101 4.544 4.640 0.008 0.000 0.200 47 D C 2.009 177.982 176.300 -0.545 0.000 0.976 47 D CA 1.524 55.421 54.000 -0.173 0.000 0.831 47 D CB -0.215 40.676 40.800 0.150 0.000 0.974 47 D HN 0.192 nan 8.370 nan 0.000 0.469 48 S N 0.434 115.520 115.700 -1.024 0.000 2.515 48 S HA 0.075 4.550 4.470 0.008 0.000 0.231 48 S C 2.025 175.978 174.600 -1.079 0.000 0.987 48 S CA 0.676 57.823 58.200 -1.755 0.000 0.936 48 S CB -0.055 61.967 63.200 -1.962 0.000 0.766 48 S HN 0.206 nan 8.310 nan 0.000 0.528 49 A N 2.213 124.679 122.820 -0.590 0.000 2.076 49 A HA -0.054 4.271 4.320 0.008 0.000 0.220 49 A C 2.416 179.875 177.584 -0.209 0.000 1.160 49 A CA 1.833 53.685 52.037 -0.308 0.000 0.653 49 A CB -1.441 17.457 19.000 -0.169 0.000 0.801 49 A HN 0.787 nan 8.150 nan 0.000 0.455 50 T N -3.370 111.048 114.554 -0.228 0.000 3.088 50 T HA 0.206 4.561 4.350 0.008 0.000 0.259 50 T C 0.562 175.337 174.700 0.124 0.000 1.122 50 T CA -0.324 61.753 62.100 -0.039 0.000 1.095 50 T CB -0.635 68.241 68.868 0.013 0.000 0.930 50 T HN 0.301 nan 8.240 nan 0.000 0.508 51 F N 2.622 122.546 119.950 -0.044 0.000 2.529 51 F HA 0.380 4.912 4.527 0.008 0.000 0.365 51 F C 0.536 176.318 175.800 -0.029 0.000 1.102 51 F CA -0.717 57.264 58.000 -0.030 0.000 1.271 51 F CB 0.507 39.479 39.000 -0.047 0.000 1.120 51 F HN 0.132 nan 8.300 nan 0.000 0.579 52 S N 2.925 118.723 115.700 0.164 0.000 2.533 52 S HA 0.397 4.871 4.470 0.008 0.000 0.271 52 S C -2.262 172.359 174.600 0.035 0.000 1.143 52 S CA -1.119 57.127 58.200 0.077 0.000 0.891 52 S CB 1.850 65.086 63.200 0.060 0.000 1.105 52 S HN 0.433 nan 8.310 nan 0.000 0.468 53 P HA 0.421 nan 4.420 nan 0.000 0.273 53 P C -2.979 174.335 177.300 0.022 0.000 1.250 53 P CA -1.376 61.736 63.100 0.020 0.000 0.793 53 P CB -1.041 30.665 31.700 0.011 0.000 1.011 54 P HA 0.160 nan 4.420 nan 0.000 0.261 54 P C -2.091 175.193 177.300 -0.027 0.000 1.203 54 P CA -0.362 62.739 63.100 0.001 0.000 0.767 54 P CB -0.941 30.758 31.700 -0.002 0.000 0.785 55 P HA 0.187 nan 4.420 nan 0.000 0.274 55 P C -0.507 176.658 177.300 -0.224 0.000 1.260 55 P CA -0.515 62.526 63.100 -0.097 0.000 0.793 55 P CB 0.443 32.126 31.700 -0.027 0.000 1.048 56 A N 2.282 124.850 122.820 -0.420 0.000 2.548 56 A HA 0.178 4.502 4.320 0.008 0.000 0.247 56 A C -1.156 175.976 177.584 -0.753 0.000 1.067 56 A CA -0.591 50.941 52.037 -0.841 0.000 0.757 56 A CB -0.844 17.158 19.000 -1.664 0.000 0.996 56 A HN 0.449 nan 8.150 nan 0.000 0.504 57 P HA -0.125 nan 4.420 nan 0.000 0.226 57 P C 0.866 178.057 177.300 -0.182 0.000 1.153 57 P CA 1.322 64.287 63.100 -0.226 0.000 0.777 57 P CB -0.151 31.506 31.700 -0.071 0.000 0.794 58 W N -1.034 120.192 121.300 -0.124 0.000 2.937 58 W HA 0.147 4.812 4.660 0.008 0.000 0.245 58 W C 1.413 177.888 176.519 -0.073 0.000 1.306 58 W CA -0.208 57.049 57.345 -0.147 0.000 1.470 58 W CB -1.194 28.201 29.460 -0.108 0.000 1.132 58 W HN -0.263 nan 8.180 nan 0.000 0.675 59 I N 1.987 122.402 120.570 -0.258 0.000 2.162 59 I HA -0.140 4.035 4.170 0.008 0.000 0.238 59 I C 2.532 178.688 176.117 0.066 0.000 1.076 59 I CA 1.342 62.596 61.300 -0.077 0.000 1.353 59 I CB -1.493 36.454 38.000 -0.087 0.000 1.063 59 I HN 0.091 nan 8.210 nan 0.000 0.408 60 R N 0.628 121.141 120.500 0.021 0.000 2.096 60 R HA -0.086 4.259 4.340 0.008 0.000 0.235 60 R C 2.416 178.714 176.300 -0.002 0.000 1.127 60 R CA 1.266 57.380 56.100 0.023 0.000 0.968 60 R CB -0.718 29.510 30.300 -0.119 0.000 0.861 60 R HN 0.469 nan 8.270 nan 0.000 0.440 61 G N 0.798 109.526 108.800 -0.119 0.000 2.491 61 G HA2 -0.359 3.606 3.960 0.008 0.000 0.218 61 G HA3 -0.359 3.606 3.960 0.008 0.000 0.218 61 G C 1.408 176.331 174.900 0.038 0.000 1.180 61 G CA 0.866 45.800 45.100 -0.276 0.000 0.774 61 G HN 0.248 nan 8.290 nan 0.000 0.562 62 Q N 0.472 120.328 119.800 0.095 0.000 2.123 62 Q HA 0.233 4.577 4.340 0.008 0.000 0.199 62 Q C 2.674 178.775 176.000 0.169 0.000 0.966 62 Q CA 1.637 57.544 55.803 0.173 0.000 0.845 62 Q CB -0.556 28.284 28.738 0.169 0.000 0.907 62 Q HN 0.381 nan 8.270 nan 0.000 0.439 63 A N -0.442 122.471 122.820 0.154 0.000 1.883 63 A HA -0.217 4.108 4.320 0.008 0.000 0.217 63 A C 2.000 179.709 177.584 0.208 0.000 1.186 63 A CA 1.616 53.752 52.037 0.165 0.000 0.624 63 A CB -1.161 17.978 19.000 0.232 0.000 0.822 63 A HN 0.628 nan 8.150 nan 0.000 0.444 64 Y N 0.543 120.897 120.300 0.090 0.000 2.181 64 Y HA -0.229 4.326 4.550 0.007 0.000 0.288 64 Y C 2.486 178.482 175.900 0.160 0.000 1.146 64 Y CA 2.171 60.326 58.100 0.091 0.000 1.164 64 Y CB -0.439 38.041 38.460 0.034 0.000 0.982 64 Y HN 0.338 nan 8.280 nan 0.000 0.515 65 R N 0.201 120.739 120.500 0.064 0.000 2.083 65 R HA -0.182 4.162 4.340 0.008 0.000 0.237 65 R C 2.197 178.478 176.300 -0.032 0.000 1.137 65 R CA 2.108 58.165 56.100 -0.072 0.000 0.951 65 R CB -0.568 29.819 30.300 0.145 0.000 0.851 65 R HN 0.501 nan 8.270 nan 0.000 0.434 66 L N 0.623 121.919 121.223 0.123 0.000 2.046 66 L HA -0.208 4.137 4.340 0.008 0.000 0.208 66 L C 2.508 179.520 176.870 0.237 0.000 1.077 66 L CA 1.226 56.201 54.840 0.225 0.000 0.747 66 L CB -0.408 41.782 42.059 0.219 0.000 0.896 66 L HN 0.272 nan 8.230 nan 0.000 0.432 67 L N -1.354 119.966 121.223 0.161 0.000 2.046 67 L HA -0.245 4.100 4.340 0.008 0.000 0.208 67 L C 2.544 179.392 176.870 -0.037 0.000 1.077 67 L CA 1.304 56.202 54.840 0.096 0.000 0.747 67 L CB -0.577 41.582 42.059 0.167 0.000 0.896 67 L HN 0.156 nan 8.230 nan 0.000 0.432 68 F N 0.341 120.099 119.950 -0.321 0.000 2.154 68 F HA -0.285 4.246 4.527 0.008 0.000 0.301 68 F C 2.215 177.881 175.800 -0.222 0.000 1.087 68 F CA 1.793 59.553 58.000 -0.400 0.000 1.274 68 F CB -0.193 38.370 39.000 -0.727 0.000 1.009 68 F HN 0.153 nan 8.300 nan 0.000 0.485 69 H N -1.465 117.573 119.070 -0.054 0.000 2.539 69 H HA 0.131 4.691 4.556 0.007 0.000 0.267 69 H C 0.982 176.219 175.328 -0.152 0.000 0.982 69 H CA -0.054 55.933 56.048 -0.101 0.000 1.146 69 H CB 0.093 29.892 29.762 0.062 0.000 1.382 69 H HN 0.062 nan 8.280 nan 0.000 0.577 70 S N 1.784 117.385 115.700 -0.165 0.000 2.564 70 S HA 0.019 4.494 4.470 0.008 0.000 0.278 70 S C -1.203 173.218 174.600 -0.298 0.000 1.333 70 S CA -1.428 56.500 58.200 -0.454 0.000 1.048 70 S CB 0.832 63.447 63.200 -0.975 0.000 0.900 70 S HN 0.220 nan 8.310 nan 0.000 0.505 71 P HA 0.083 nan 4.420 nan 0.000 0.236 71 P C -0.360 176.864 177.300 -0.127 0.000 1.177 71 P CA 0.320 63.340 63.100 -0.134 0.000 0.773 71 P CB 0.073 31.735 31.700 -0.063 0.000 0.878 72 E N 0.369 120.460 120.200 -0.181 0.000 2.299 72 E HA 0.184 4.538 4.350 0.008 0.000 0.272 72 E C 1.238 177.798 176.600 -0.068 0.000 1.043 72 E CA -0.006 56.331 56.400 -0.105 0.000 0.895 72 E CB 1.050 30.682 29.700 -0.113 0.000 1.011 72 E HN 0.037 nan 8.360 nan 0.000 0.432 73 A N 3.704 126.506 122.820 -0.029 0.000 1.940 73 A HA -0.245 4.079 4.320 0.008 0.000 0.219 73 A C 2.219 179.821 177.584 0.029 0.000 1.176 73 A CA 2.201 54.235 52.037 -0.005 0.000 0.631 73 A CB -0.450 18.552 19.000 0.003 0.000 0.814 73 A HN 0.641 nan 8.150 nan 0.000 0.446 74 S N -0.515 115.209 115.700 0.041 0.000 2.383 74 S HA -0.105 4.369 4.470 0.008 0.000 0.227 74 S C 1.732 176.412 174.600 0.133 0.000 1.026 74 S CA 1.345 59.596 58.200 0.086 0.000 0.981 74 S CB -0.878 62.370 63.200 0.080 0.000 0.818 74 S HN 0.254 nan 8.310 nan 0.000 0.472 75 V N 2.037 122.000 119.914 0.082 0.000 2.307 75 V HA -0.135 3.990 4.120 0.008 0.000 0.245 75 V C 3.002 179.206 176.094 0.183 0.000 1.045 75 V CA 1.788 64.160 62.300 0.120 0.000 1.024 75 V CB -0.792 31.010 31.823 -0.036 0.000 0.651 75 V HN 0.446 nan 8.190 nan 0.000 0.449 76 Q N -0.023 119.822 119.800 0.076 0.000 2.124 76 Q HA -0.097 4.248 4.340 0.008 0.000 0.202 76 Q C 2.408 178.480 176.000 0.120 0.000 0.977 76 Q CA 1.811 57.654 55.803 0.067 0.000 0.850 76 Q CB -0.800 27.928 28.738 -0.017 0.000 0.901 76 Q HN 0.646 nan 8.270 nan 0.000 0.429 77 A N 0.531 123.429 122.820 0.130 0.000 1.877 77 A HA -0.182 4.142 4.320 0.008 0.000 0.216 77 A C 1.972 179.678 177.584 0.202 0.000 1.186 77 A CA 1.354 53.471 52.037 0.134 0.000 0.620 77 A CB -0.903 18.171 19.000 0.123 0.000 0.822 77 A HN 0.363 nan 8.150 nan 0.000 0.443 78 F N 0.761 120.801 119.950 0.150 0.000 2.095 78 F HA -0.178 4.354 4.527 0.008 0.000 0.298 78 F C 1.875 177.860 175.800 0.310 0.000 1.104 78 F CA 1.893 60.041 58.000 0.247 0.000 1.232 78 F CB -0.299 38.836 39.000 0.225 0.000 0.987 78 F HN 0.145 nan 8.300 nan 0.000 0.475 79 L N -0.229 121.147 121.223 0.255 0.000 2.093 79 L HA -0.188 4.156 4.340 0.008 0.000 0.208 79 L C 2.506 179.464 176.870 0.145 0.000 1.085 79 L CA 1.427 56.420 54.840 0.256 0.000 0.755 79 L CB -0.849 41.440 42.059 0.382 0.000 0.904 79 L HN 0.218 nan 8.230 nan 0.000 0.435 80 Q N 0.358 120.217 119.800 0.098 0.000 2.119 80 Q HA -0.209 4.135 4.340 0.008 0.000 0.201 80 Q C 2.132 178.093 176.000 -0.066 0.000 0.972 80 Q CA 1.674 57.501 55.803 0.039 0.000 0.847 80 Q CB -0.055 28.704 28.738 0.036 0.000 0.903 80 Q HN 0.466 nan 8.270 nan 0.000 0.433 81 Q N -1.608 118.112 119.800 -0.135 0.000 2.123 81 Q HA -0.096 4.249 4.340 0.008 0.000 0.199 81 Q C 1.567 177.206 176.000 -0.602 0.000 0.966 81 Q CA 1.258 56.858 55.803 -0.338 0.000 0.845 81 Q CB 0.134 28.663 28.738 -0.348 0.000 0.907 81 Q HN 0.577 nan 8.270 nan 0.000 0.439 82 H N -2.518 116.288 119.070 -0.441 0.000 2.788 82 H HA 0.110 4.670 4.556 0.008 0.000 0.262 82 H C -0.031 174.690 175.328 -1.011 0.000 0.968 82 H CA 0.510 56.088 56.048 -0.782 0.000 1.218 82 H CB 0.859 29.946 29.762 -1.126 0.000 1.443 82 H HN 0.170 nan 8.280 nan 0.000 0.478 83 Y N 1.243 121.486 120.300 -0.095 0.000 2.517 83 Y HA 0.243 4.798 4.550 0.007 0.000 0.330 83 Y C -1.793 174.107 175.900 -0.000 0.000 0.917 83 Y CA -2.074 55.987 58.100 -0.063 0.000 1.131 83 Y CB 0.793 39.215 38.460 -0.064 0.000 1.175 83 Y HN 0.079 nan 8.280 nan 0.000 0.620 84 P HA -0.155 nan 4.420 nan 0.000 0.220 84 P C 0.244 177.590 177.300 0.076 0.000 1.148 84 P CA 1.484 64.621 63.100 0.062 0.000 0.803 84 P CB 0.477 32.175 31.700 -0.003 0.000 0.782 85 Q N -0.186 119.646 119.800 0.052 0.000 2.206 85 Q HA 0.421 4.765 4.340 0.008 0.000 0.265 85 Q C 0.722 176.733 176.000 0.018 0.000 0.866 85 Q CA -0.024 55.805 55.803 0.043 0.000 1.073 85 Q CB 0.673 29.430 28.738 0.033 0.000 1.165 85 Q HN 0.169 nan 8.270 nan 0.000 0.465 86 G N 0.519 109.308 108.800 -0.017 0.000 2.681 86 G HA2 -0.286 3.679 3.960 0.008 0.000 0.220 86 G HA3 -0.286 3.679 3.960 0.008 0.000 0.220 86 G C 0.351 175.050 174.900 -0.335 0.000 1.353 86 G CA -0.240 44.665 45.100 -0.324 0.000 0.872 86 G HN 0.451 nan 8.290 nan 0.000 0.557 87 V N -2.579 117.044 119.914 -0.485 0.000 3.605 87 V HA 0.523 4.648 4.120 0.008 0.000 0.284 87 V C 0.953 176.968 176.094 -0.131 0.000 1.386 87 V CA 0.286 62.396 62.300 -0.316 0.000 1.053 87 V CB 0.363 31.887 31.823 -0.498 0.000 0.857 87 V HN 0.763 nan 8.190 nan 0.000 0.436 88 I N 2.798 123.329 120.570 -0.065 0.000 2.315 88 I HA 0.511 4.685 4.170 0.008 0.000 0.291 88 I C -2.488 173.637 176.117 0.013 0.000 1.006 88 I CA -2.629 58.657 61.300 -0.022 0.000 1.265 88 I CB 0.710 38.718 38.000 0.013 0.000 1.387 88 I HN 0.110 nan 8.210 nan 0.000 0.475 89 P HA 0.134 nan 4.420 nan 0.000 0.262 89 P C -0.613 176.714 177.300 0.045 0.000 1.182 89 P CA 0.069 63.186 63.100 0.028 0.000 0.761 89 P CB 0.392 32.104 31.700 0.021 0.000 0.795 90 L N 4.987 126.254 121.223 0.073 0.000 2.264 90 L HA 0.416 4.761 4.340 0.008 0.000 0.287 90 L C 0.797 177.752 176.870 0.142 0.000 1.039 90 L CA -0.256 54.659 54.840 0.126 0.000 0.829 90 L CB 0.464 42.634 42.059 0.184 0.000 1.211 90 L HN 0.246 nan 8.230 nan 0.000 0.427 91 R N 2.150 122.725 120.500 0.125 0.000 2.562 91 R HA 0.698 5.043 4.340 0.008 0.000 0.298 91 R C -0.773 175.638 176.300 0.186 0.000 0.961 91 R CA -0.550 55.623 56.100 0.120 0.000 0.881 91 R CB 2.544 32.885 30.300 0.069 0.000 1.159 91 R HN 0.495 nan 8.270 nan 0.000 0.450 92 S N 0.203 116.008 115.700 0.175 0.000 2.541 92 S HA 0.215 4.689 4.470 0.008 0.000 0.271 92 S C -0.725 173.938 174.600 0.105 0.000 1.133 92 S CA -0.673 57.644 58.200 0.195 0.000 0.876 92 S CB 1.626 64.961 63.200 0.224 0.000 1.105 92 S HN 0.585 nan 8.310 nan 0.000 0.470 93 D N 1.774 122.228 120.400 0.090 0.000 2.349 93 D HA 0.276 4.920 4.640 0.008 0.000 0.214 93 D C 0.682 177.008 176.300 0.042 0.000 1.063 93 D CA 0.350 54.383 54.000 0.055 0.000 0.847 93 D CB 0.310 41.139 40.800 0.048 0.000 0.933 93 D HN 0.469 nan 8.370 nan 0.000 0.513 94 R N -1.041 119.486 120.500 0.046 0.000 2.616 94 R HA 0.271 4.616 4.340 0.008 0.000 0.427 94 R C 0.790 177.091 176.300 0.001 0.000 1.030 94 R CA 0.093 56.206 56.100 0.022 0.000 1.133 94 R CB 1.202 31.516 30.300 0.024 0.000 1.444 94 R HN -0.043 nan 8.270 nan 0.000 0.578 95 G N 1.240 110.043 108.800 0.005 0.000 2.203 95 G HA2 -0.272 3.692 3.960 0.008 0.000 0.263 95 G HA3 -0.272 3.692 3.960 0.008 0.000 0.263 95 G C 0.243 175.103 174.900 -0.066 0.000 1.012 95 G CA 0.319 45.408 45.100 -0.019 0.000 0.749 95 G HN 0.156 nan 8.290 nan 0.000 0.512 96 V N 0.476 120.329 119.914 -0.102 0.000 2.614 96 V HA 0.388 4.513 4.120 0.008 0.000 0.291 96 V C 0.532 176.367 176.094 -0.433 0.000 1.049 96 V CA -0.182 61.950 62.300 -0.279 0.000 1.038 96 V CB 1.714 33.326 31.823 -0.352 0.000 0.980 96 V HN 0.388 nan 8.190 nan 0.000 0.481 97 D N 2.771 122.922 120.400 -0.416 0.000 2.313 97 D HA 0.263 4.907 4.640 0.008 0.000 0.239 97 D C -0.275 175.776 176.300 -0.416 0.000 1.142 97 D CA -0.115 53.706 54.000 -0.298 0.000 0.847 97 D CB 0.837 41.544 40.800 -0.154 0.000 1.082 97 D HN 0.471 nan 8.370 nan 0.000 0.480 98 Y N 1.763 122.085 120.300 0.036 0.000 2.507 98 Y HA 0.160 4.714 4.550 0.008 0.000 0.254 98 Y C 1.997 177.917 175.900 0.033 0.000 1.171 98 Y CA -0.178 57.952 58.100 0.050 0.000 1.238 98 Y CB 0.192 38.703 38.460 0.085 0.000 1.148 98 Y HN 0.439 nan 8.280 nan 0.000 0.525 99 Q N 0.280 120.141 119.800 0.101 0.000 2.084 99 Q HA -0.242 4.102 4.340 0.008 0.000 0.202 99 Q C 1.826 177.842 176.000 0.028 0.000 0.978 99 Q CA 1.882 57.722 55.803 0.063 0.000 0.844 99 Q CB 0.037 28.792 28.738 0.029 0.000 0.898 99 Q HN 0.330 nan 8.270 nan 0.000 0.426 100 E N 0.934 121.135 120.200 0.002 0.000 2.106 100 E HA -0.165 4.189 4.350 0.008 0.000 0.192 100 E C 1.727 178.284 176.600 -0.072 0.000 0.984 100 E CA 0.549 56.926 56.400 -0.038 0.000 0.806 100 E CB -0.239 29.432 29.700 -0.047 0.000 0.750 100 E HN 0.204 nan 8.360 nan 0.000 0.458 101 L N 0.454 121.662 121.223 -0.024 0.000 2.012 101 L HA -0.084 4.260 4.340 0.008 0.000 0.210 101 L C 2.216 179.037 176.870 -0.082 0.000 1.073 101 L CA 2.383 57.174 54.840 -0.082 0.000 0.748 101 L CB -1.160 40.969 42.059 0.117 0.000 0.891 101 L HN 0.181 nan 8.230 nan 0.000 0.431 102 A N -0.795 122.069 122.820 0.073 0.000 1.940 102 A HA -0.257 4.068 4.320 0.008 0.000 0.219 102 A C 2.335 179.822 177.584 -0.161 0.000 1.176 102 A CA 2.072 54.150 52.037 0.067 0.000 0.631 102 A CB -0.529 18.523 19.000 0.085 0.000 0.814 102 A HN 0.536 nan 8.150 nan 0.000 0.446 103 K N -0.443 119.863 120.400 -0.157 0.000 2.057 103 K HA -0.012 4.312 4.320 0.008 0.000 0.206 103 K C 1.847 178.263 176.600 -0.307 0.000 1.050 103 K CA 1.328 57.480 56.287 -0.224 0.000 0.935 103 K CB -0.373 32.058 32.500 -0.114 0.000 0.715 103 K HN 0.469 nan 8.250 nan 0.000 0.439 104 L N -0.155 120.879 121.223 -0.316 0.000 2.046 104 L HA -0.177 4.167 4.340 0.008 0.000 0.208 104 L C 2.260 178.827 176.870 -0.505 0.000 1.077 104 L CA 1.380 55.982 54.840 -0.398 0.000 0.747 104 L CB -0.460 41.318 42.059 -0.468 0.000 0.896 104 L HN 0.136 nan 8.230 nan 0.000 0.432 105 F N -1.054 118.589 119.950 -0.512 0.000 2.102 105 F HA -0.264 4.268 4.527 0.008 0.000 0.298 105 F C 2.574 177.878 175.800 -0.827 0.000 1.105 105 F CA 1.398 59.010 58.000 -0.646 0.000 1.239 105 F CB -0.429 38.224 39.000 -0.578 0.000 0.991 105 F HN -0.178 nan 8.300 nan 0.000 0.474 106 V N 0.046 119.422 119.914 -0.897 0.000 2.490 106 V HA -0.235 3.890 4.120 0.008 0.000 0.250 106 V C 2.132 177.930 176.094 -0.493 0.000 1.061 106 V CA 1.903 63.659 62.300 -0.907 0.000 1.064 106 V CB -0.536 30.656 31.823 -1.052 0.000 0.670 106 V HN 0.289 nan 8.190 nan 0.000 0.461 107 A N -1.127 121.458 122.820 -0.392 0.000 2.235 107 A HA 0.032 4.356 4.320 0.008 0.000 0.208 107 A C 1.001 178.521 177.584 -0.106 0.000 1.172 107 A CA 0.793 52.782 52.037 -0.079 0.000 0.786 107 A CB -0.496 18.482 19.000 -0.038 0.000 0.804 107 A HN 0.803 nan 8.150 nan 0.000 0.479 108 E N -0.947 119.059 120.200 -0.324 0.000 2.694 108 E HA -0.155 4.199 4.350 0.008 0.000 0.272 108 E C -0.691 175.561 176.600 -0.580 0.000 1.040 108 E CA 0.533 56.575 56.400 -0.597 0.000 0.809 108 E CB -1.238 28.429 29.700 -0.056 0.000 1.389 108 E HN 0.420 nan 8.360 nan 0.000 0.413 109 K N 0.452 120.555 120.400 -0.494 0.000 2.307 109 K HA 0.149 4.474 4.320 0.008 0.000 0.240 109 K C 0.439 176.867 176.600 -0.286 0.000 1.214 109 K CA -0.029 56.083 56.287 -0.292 0.000 1.149 109 K CB -0.334 32.021 32.500 -0.241 0.000 1.668 109 K HN 0.121 nan 8.250 nan 0.000 0.314 110 F N 0.553 120.567 119.950 0.107 0.000 2.186 110 F HA -0.107 4.424 4.527 0.007 0.000 0.299 110 F C 2.363 178.260 175.800 0.160 0.000 1.090 110 F CA 0.982 59.134 58.000 0.254 0.000 1.307 110 F CB -0.079 39.283 39.000 0.604 0.000 1.019 110 F HN 0.466 nan 8.300 nan 0.000 0.489 111 E N 0.426 120.612 120.200 -0.024 0.000 2.058 111 E HA -0.228 4.127 4.350 0.008 0.000 0.194 111 E C 2.367 178.729 176.600 -0.397 0.000 0.997 111 E CA 1.182 57.075 56.400 -0.844 0.000 0.801 111 E CB -0.184 28.739 29.700 -1.295 0.000 0.746 111 E HN 0.303 nan 8.360 nan 0.000 0.450 112 A N 1.043 123.701 122.820 -0.269 0.000 1.902 112 A HA -0.082 4.243 4.320 0.008 0.000 0.217 112 A C 2.372 179.838 177.584 -0.197 0.000 1.181 112 A CA 1.740 53.652 52.037 -0.210 0.000 0.623 112 A CB -0.721 18.156 19.000 -0.204 0.000 0.818 112 A HN 0.414 nan 8.150 nan 0.000 0.443 113 A N -0.073 122.580 122.820 -0.280 0.000 1.933 113 A HA -0.190 4.135 4.320 0.008 0.000 0.218 113 A C 1.818 179.376 177.584 -0.044 0.000 1.175 113 A CA 2.146 53.898 52.037 -0.475 0.000 0.628 113 A CB -0.678 17.608 19.000 -1.190 0.000 0.814 113 A HN 0.586 nan 8.150 nan 0.000 0.444 114 D N -0.919 119.634 120.400 0.256 0.000 2.117 114 D HA -0.131 4.513 4.640 0.008 0.000 0.198 114 D C 2.187 178.609 176.300 0.203 0.000 0.982 114 D CA 1.194 55.465 54.000 0.451 0.000 0.828 114 D CB -0.094 41.027 40.800 0.534 0.000 0.967 114 D HN 0.377 nan 8.370 nan 0.000 0.464 115 R N -0.520 120.024 120.500 0.073 0.000 2.083 115 R HA -0.130 4.214 4.340 0.008 0.000 0.237 115 R C 2.220 178.544 176.300 0.040 0.000 1.137 115 R CA 1.055 57.175 56.100 0.034 0.000 0.951 115 R CB -0.550 29.743 30.300 -0.012 0.000 0.851 115 R HN 0.268 nan 8.270 nan 0.000 0.434 116 L N 0.762 121.997 121.223 0.019 0.000 2.141 116 L HA -0.100 4.245 4.340 0.008 0.000 0.209 116 L C 1.953 178.894 176.870 0.118 0.000 1.094 116 L CA 1.856 56.713 54.840 0.027 0.000 0.763 116 L CB -0.633 41.404 42.059 -0.038 0.000 0.908 116 L HN 0.090 nan 8.230 nan 0.000 0.437 117 T N -0.980 113.695 114.554 0.202 0.000 2.652 117 T HA -0.203 4.151 4.350 0.008 0.000 0.267 117 T C 1.749 176.607 174.700 0.264 0.000 1.039 117 T CA 2.141 64.444 62.100 0.340 0.000 1.153 117 T CB -0.468 68.737 68.868 0.561 0.000 0.863 117 T HN 0.408 nan 8.240 nan 0.000 0.428 118 T N 2.122 116.790 114.554 0.189 0.000 2.684 118 T HA -0.144 4.211 4.350 0.008 0.000 0.267 118 T C 2.184 176.937 174.700 0.089 0.000 1.036 118 T CA 1.338 63.510 62.100 0.120 0.000 1.148 118 T CB -0.351 68.544 68.868 0.044 0.000 0.863 118 T HN 0.481 nan 8.240 nan 0.000 0.436 119 Q N 0.268 120.110 119.800 0.070 0.000 2.135 119 Q HA -0.083 4.261 4.340 0.008 0.000 0.204 119 Q C 2.481 178.514 176.000 0.054 0.000 0.981 119 Q CA 0.983 56.810 55.803 0.040 0.000 0.856 119 Q CB -0.018 28.732 28.738 0.020 0.000 0.902 119 Q HN 0.269 nan 8.270 nan 0.000 0.425 120 K N 0.537 121.000 120.400 0.105 0.000 2.103 120 K HA -0.055 4.270 4.320 0.008 0.000 0.204 120 K C 2.061 178.745 176.600 0.139 0.000 1.052 120 K CA 0.776 57.142 56.287 0.131 0.000 0.945 120 K CB -0.165 32.491 32.500 0.259 0.000 0.722 120 K HN 0.276 nan 8.250 nan 0.000 0.443 121 L N 0.284 121.597 121.223 0.150 0.000 2.083 121 L HA -0.225 4.120 4.340 0.008 0.000 0.209 121 L C 2.630 179.532 176.870 0.055 0.000 1.083 121 L CA 0.983 55.891 54.840 0.113 0.000 0.752 121 L CB -0.623 41.505 42.059 0.116 0.000 0.899 121 L HN 0.156 nan 8.230 nan 0.000 0.433 122 C N -0.377 118.943 119.300 0.032 0.000 2.446 122 C HA -0.152 4.312 4.460 0.008 0.000 0.277 122 C C 2.744 177.722 174.990 -0.020 0.000 1.275 122 C CA 0.693 59.701 59.018 -0.017 0.000 1.727 122 C CB -0.629 27.088 27.740 -0.038 0.000 2.010 122 C HN 0.551 nan 8.230 nan 0.000 0.486 123 E N 0.740 120.937 120.200 -0.005 0.000 2.070 123 E HA -0.230 4.124 4.350 0.008 0.000 0.197 123 E C 1.971 178.568 176.600 -0.006 0.000 1.004 123 E CA 1.271 57.662 56.400 -0.015 0.000 0.805 123 E CB -0.188 29.500 29.700 -0.021 0.000 0.744 123 E HN 0.617 nan 8.360 nan 0.000 0.451 124 L N 0.163 121.399 121.223 0.021 0.000 2.131 124 L HA -0.145 4.199 4.340 0.008 0.000 0.210 124 L C 2.488 179.366 176.870 0.013 0.000 1.092 124 L CA 1.054 55.913 54.840 0.031 0.000 0.759 124 L CB -0.281 41.818 42.059 0.067 0.000 0.903 124 L HN 0.207 nan 8.230 nan 0.000 0.435 125 A N -0.624 122.197 122.820 0.002 0.000 2.167 125 A HA 0.395 4.720 4.320 0.008 0.000 0.214 125 A C 1.171 178.739 177.584 -0.026 0.000 1.151 125 A CA 0.837 52.868 52.037 -0.011 0.000 0.735 125 A CB -0.349 18.639 19.000 -0.021 0.000 0.802 125 A HN 0.474 nan 8.150 nan 0.000 0.467 126 G N -2.073 106.709 108.800 -0.030 0.000 2.462 126 G HA2 0.012 3.977 3.960 0.008 0.000 0.685 126 G HA3 0.012 3.977 3.960 0.008 0.000 0.685 126 G C -1.972 172.897 174.900 -0.051 0.000 1.295 126 G CA -0.327 44.751 45.100 -0.036 0.000 0.941 126 G HN -0.055 nan 8.290 nan 0.000 0.554 127 P HA -0.061 nan 4.420 nan 0.000 0.216 127 P C 2.281 179.536 177.300 -0.074 0.000 1.153 127 P CA 1.208 64.275 63.100 -0.055 0.000 0.858 127 P CB 0.121 31.794 31.700 -0.045 0.000 0.789 128 L N -0.661 120.515 121.223 -0.078 0.000 2.056 128 L HA -0.085 4.259 4.340 0.008 0.000 0.207 128 L C 2.321 179.090 176.870 -0.169 0.000 1.078 128 L CA 1.970 56.748 54.840 -0.104 0.000 0.749 128 L CB -1.622 40.389 42.059 -0.079 0.000 0.901 128 L HN -0.116 nan 8.230 nan 0.000 0.433 129 A N -1.499 121.222 122.820 -0.165 0.000 1.898 129 A HA -0.262 4.062 4.320 0.008 0.000 0.216 129 A C 2.275 179.741 177.584 -0.197 0.000 1.181 129 A CA 1.621 53.519 52.037 -0.232 0.000 0.620 129 A CB -0.575 18.327 19.000 -0.163 0.000 0.819 129 A HN 0.554 nan 8.150 nan 0.000 0.442 130 Q N -0.335 119.390 119.800 -0.125 0.000 2.084 130 Q HA -0.219 4.126 4.340 0.008 0.000 0.202 130 Q C 2.117 178.056 176.000 -0.102 0.000 0.978 130 Q CA 2.133 57.880 55.803 -0.093 0.000 0.844 130 Q CB -0.139 28.560 28.738 -0.065 0.000 0.898 130 Q HN 0.660 nan 8.270 nan 0.000 0.426 131 K N -0.020 120.313 120.400 -0.112 0.000 2.057 131 K HA -0.159 4.166 4.320 0.008 0.000 0.206 131 K C 2.217 178.733 176.600 -0.140 0.000 1.050 131 K CA 1.174 57.399 56.287 -0.104 0.000 0.935 131 K CB -0.092 32.354 32.500 -0.091 0.000 0.715 131 K HN 0.062 nan 8.250 nan 0.000 0.439 132 R N 0.380 120.735 120.500 -0.242 0.000 2.096 132 R HA -0.099 4.245 4.340 0.008 0.000 0.235 132 R C 0.369 176.469 176.300 -0.334 0.000 1.127 132 R CA 1.722 57.579 56.100 -0.405 0.000 0.968 132 R CB 0.078 29.910 30.300 -0.779 0.000 0.861 132 R HN 0.207 nan 8.270 nan 0.000 0.440 133 R N -1.872 118.489 120.500 -0.230 0.000 3.954 133 R HA -0.144 4.200 4.340 0.008 0.000 0.422 133 R C -0.806 175.516 176.300 0.037 0.000 1.091 133 R CA 1.384 57.443 56.100 -0.068 0.000 1.168 133 R CB -1.952 28.358 30.300 0.016 0.000 1.752 133 R HN 0.528 nan 8.270 nan 0.000 0.547 134 W N -0.346 120.868 121.300 -0.143 0.000 3.042 134 W HA 0.672 5.331 4.660 -0.001 0.000 0.342 134 W C -1.424 174.968 176.519 -0.212 0.000 1.240 134 W CA -1.242 56.001 57.345 -0.170 0.000 1.166 134 W CB 0.628 29.971 29.460 -0.194 0.000 1.469 134 W HN -0.127 nan 8.180 nan 0.000 0.579 135 L N 1.526 122.833 121.223 0.139 0.000 2.334 135 L HA 0.429 4.773 4.340 0.008 0.000 0.273 135 L C -0.677 176.239 176.870 0.078 0.000 1.013 135 L CA -1.160 53.676 54.840 -0.006 0.000 0.816 135 L CB 1.038 43.131 42.059 0.056 0.000 1.278 135 L HN 0.222 nan 8.230 nan 0.000 0.431 136 Y N 0.945 121.308 120.300 0.105 0.000 2.301 136 Y HA 0.062 4.614 4.550 0.004 0.000 0.328 136 Y C 1.050 176.996 175.900 0.076 0.000 1.242 136 Y CA -0.492 57.683 58.100 0.125 0.000 1.323 136 Y CB 0.547 38.993 38.460 -0.023 0.000 1.266 136 Y HN 0.534 nan 8.280 nan 0.000 0.527 137 F N -0.965 119.132 119.950 0.246 0.000 2.216 137 F HA -0.152 4.379 4.527 0.007 0.000 0.300 137 F C 1.870 177.740 175.800 0.116 0.000 1.085 137 F CA 1.344 59.425 58.000 0.135 0.000 1.326 137 F CB -1.467 37.592 39.000 0.097 0.000 1.027 137 F HN 0.450 nan 8.300 nan 0.000 0.497 138 T N -1.732 112.349 114.554 -0.788 0.000 2.833 138 T HA -0.169 4.185 4.350 0.008 0.000 0.269 138 T C 1.517 176.118 174.700 -0.165 0.000 1.054 138 T CA 1.554 63.328 62.100 -0.544 0.000 1.135 138 T CB -0.704 67.810 68.868 -0.590 0.000 0.869 138 T HN 0.559 nan 8.240 nan 0.000 0.466 139 E N 0.743 120.905 120.200 -0.063 0.000 2.106 139 E HA -0.033 4.322 4.350 0.008 0.000 0.192 139 E C 2.378 178.999 176.600 0.035 0.000 0.984 139 E CA 0.866 57.267 56.400 0.002 0.000 0.806 139 E CB -0.284 29.434 29.700 0.031 0.000 0.750 139 E HN 0.333 nan 8.360 nan 0.000 0.458 140 V N 1.662 121.616 119.914 0.068 0.000 2.343 140 V HA -0.264 3.861 4.120 0.008 0.000 0.247 140 V C 1.957 178.150 176.094 0.164 0.000 1.051 140 V CA 1.888 64.249 62.300 0.100 0.000 1.036 140 V CB -0.462 31.436 31.823 0.126 0.000 0.654 140 V HN 0.246 nan 8.190 nan 0.000 0.451 141 E N -0.240 120.042 120.200 0.137 0.000 2.209 141 E HA -0.262 4.093 4.350 0.008 0.000 0.196 141 E C 1.957 178.594 176.600 0.061 0.000 0.993 141 E CA 1.157 57.623 56.400 0.110 0.000 0.819 141 E CB -0.099 29.640 29.700 0.065 0.000 0.745 141 E HN 0.691 nan 8.360 nan 0.000 0.477 142 Q N 0.003 119.845 119.800 0.070 0.000 2.247 142 Q HA 0.169 4.513 4.340 0.008 0.000 0.204 142 Q C -0.035 176.026 176.000 0.101 0.000 0.872 142 Q CA -0.260 55.574 55.803 0.052 0.000 0.951 142 Q CB 0.495 29.239 28.738 0.011 0.000 1.099 142 Q HN 0.214 nan 8.270 nan 0.000 0.501 143 L N 2.661 123.985 121.223 0.167 0.000 2.456 143 L HA 0.126 4.471 4.340 0.008 0.000 0.272 143 L C -2.093 174.864 176.870 0.144 0.000 1.189 143 L CA -1.750 53.153 54.840 0.105 0.000 0.846 143 L CB -0.057 41.992 42.059 -0.017 0.000 1.111 143 L HN -0.126 nan 8.230 nan 0.000 0.475 144 P HA 0.106 nan 4.420 nan 0.000 0.271 144 P C 0.833 178.156 177.300 0.040 0.000 1.216 144 P CA -0.121 63.020 63.100 0.068 0.000 0.771 144 P CB 0.720 32.454 31.700 0.056 0.000 0.864 145 I N 4.583 125.190 120.570 0.062 0.000 2.163 145 I HA -0.203 3.971 4.170 0.008 0.000 0.243 145 I C -0.689 175.408 176.117 -0.034 0.000 1.085 145 I CA 1.966 63.266 61.300 -0.000 0.000 1.347 145 I CB -1.484 36.517 38.000 0.001 0.000 1.044 145 I HN 0.415 nan 8.210 nan 0.000 0.408 146 P HA -0.152 nan 4.420 nan 0.000 0.215 146 P C 0.867 178.181 177.300 0.025 0.000 1.153 146 P CA 1.618 64.733 63.100 0.024 0.000 0.853 146 P CB -0.064 31.663 31.700 0.046 0.000 0.788 147 D N -0.947 119.482 120.400 0.049 0.000 2.097 147 D HA -0.116 4.529 4.640 0.008 0.000 0.195 147 D C 1.955 178.253 176.300 -0.002 0.000 0.989 147 D CA 0.900 54.944 54.000 0.072 0.000 0.827 147 D CB -0.685 40.223 40.800 0.181 0.000 0.966 147 D HN 0.063 nan 8.370 nan 0.000 0.456 148 L N 0.454 121.662 121.223 -0.025 0.000 2.083 148 L HA -0.201 4.144 4.340 0.008 0.000 0.209 148 L C 2.372 179.332 176.870 0.150 0.000 1.083 148 L CA 1.179 56.020 54.840 0.002 0.000 0.752 148 L CB -0.265 41.603 42.059 -0.319 0.000 0.899 148 L HN 0.126 nan 8.230 nan 0.000 0.433 149 Q N -1.076 118.757 119.800 0.055 0.000 2.119 149 Q HA -0.172 4.172 4.340 0.008 0.000 0.201 149 Q C 2.121 178.204 176.000 0.137 0.000 0.972 149 Q CA 1.917 57.822 55.803 0.169 0.000 0.847 149 Q CB -0.171 28.623 28.738 0.094 0.000 0.903 149 Q HN 0.462 nan 8.270 nan 0.000 0.433 150 T N 1.383 115.943 114.554 0.010 0.000 2.674 150 T HA -0.136 4.219 4.350 0.008 0.000 0.265 150 T C 1.887 176.544 174.700 -0.071 0.000 1.039 150 T CA 1.102 63.145 62.100 -0.095 0.000 1.150 150 T CB -0.228 68.452 68.868 -0.313 0.000 0.864 150 T HN 0.193 nan 8.240 nan 0.000 0.427 151 I N 1.001 121.541 120.570 -0.050 0.000 2.163 151 I HA -0.199 3.975 4.170 0.008 0.000 0.243 151 I C 2.444 178.780 176.117 0.365 0.000 1.085 151 I CA 1.596 63.002 61.300 0.176 0.000 1.347 151 I CB -0.331 37.865 38.000 0.326 0.000 1.044 151 I HN 0.244 nan 8.210 nan 0.000 0.408 152 D N -0.120 120.523 120.400 0.405 0.000 2.123 152 D HA -0.185 4.460 4.640 0.008 0.000 0.200 152 D C 2.263 178.714 176.300 0.252 0.000 0.976 152 D CA 0.991 55.224 54.000 0.388 0.000 0.831 152 D CB 0.143 41.224 40.800 0.468 0.000 0.974 152 D HN 0.168 nan 8.370 nan 0.000 0.469 153 Q N -0.077 119.838 119.800 0.192 0.000 2.124 153 Q HA -0.118 4.227 4.340 0.008 0.000 0.202 153 Q C 2.515 178.527 176.000 0.020 0.000 0.977 153 Q CA 0.736 56.604 55.803 0.108 0.000 0.850 153 Q CB -0.239 28.545 28.738 0.078 0.000 0.901 153 Q HN 0.447 nan 8.270 nan 0.000 0.429 154 L N -1.393 119.815 121.223 -0.025 0.000 2.017 154 L HA -0.186 4.158 4.340 0.008 0.000 0.208 154 L C 2.280 178.812 176.870 -0.565 0.000 1.073 154 L CA 1.274 55.985 54.840 -0.215 0.000 0.745 154 L CB -0.531 41.422 42.059 -0.177 0.000 0.894 154 L HN 0.274 nan 8.230 nan 0.000 0.432 155 W N 0.140 121.174 121.300 -0.443 0.000 2.335 155 W HA -0.226 4.438 4.660 0.006 0.000 0.311 155 W C 2.454 178.912 176.519 -0.102 0.000 1.213 155 W CA 0.939 58.105 57.345 -0.297 0.000 1.274 155 W CB -0.325 29.111 29.460 -0.039 0.000 1.148 155 W HN 0.034 nan 8.180 nan 0.000 0.498 156 L N -0.409 120.919 121.223 0.175 0.000 2.017 156 L HA -0.215 4.130 4.340 0.008 0.000 0.208 156 L C 2.647 179.596 176.870 0.133 0.000 1.073 156 L CA 1.384 56.313 54.840 0.147 0.000 0.745 156 L CB -1.347 40.868 42.059 0.260 0.000 0.894 156 L HN -0.006 nan 8.230 nan 0.000 0.432 157 A N -0.606 122.213 122.820 -0.002 0.000 1.972 157 A HA -0.171 4.154 4.320 0.008 0.000 0.219 157 A C 1.634 178.951 177.584 -0.445 0.000 1.169 157 A CA 1.585 53.474 52.037 -0.246 0.000 0.635 157 A CB -0.508 18.134 19.000 -0.597 0.000 0.810 157 A HN 0.407 nan 8.150 nan 0.000 0.446 158 F N -0.564 119.413 119.950 0.046 0.000 2.654 158 F HA 0.178 4.709 4.527 0.008 0.000 0.303 158 F C 1.605 177.559 175.800 0.256 0.000 1.099 158 F CA 0.344 58.415 58.000 0.118 0.000 1.270 158 F CB 0.458 39.480 39.000 0.036 0.000 1.024 158 F HN 0.211 nan 8.300 nan 0.000 0.548 159 S N -0.973 114.842 115.700 0.190 0.000 2.749 159 S HA 0.255 4.730 4.470 0.008 0.000 0.246 159 S C 0.605 174.990 174.600 -0.358 0.000 1.023 159 S CA -0.183 57.972 58.200 -0.076 0.000 1.012 159 S CB -0.624 62.451 63.200 -0.208 0.000 0.942 159 S HN 0.245 nan 8.310 nan 0.000 0.531 160 L N 0.935 121.994 121.223 -0.273 0.000 3.737 160 L HA -0.258 4.086 4.340 0.008 0.000 0.418 160 L C 1.364 177.388 176.870 -1.411 0.000 1.216 160 L CA 0.390 54.873 54.840 -0.594 0.000 0.915 160 L CB -2.224 39.643 42.059 -0.321 0.000 1.834 160 L HN 0.769 nan 8.230 nan 0.000 0.943 161 G N -0.871 107.063 108.800 -1.443 0.000 2.162 161 G HA2 -0.347 3.618 3.960 0.008 0.000 0.260 161 G HA3 -0.347 3.618 3.960 0.008 0.000 0.260 161 G C 0.958 175.373 174.900 -0.809 0.000 0.976 161 G CA 0.656 44.738 45.100 -1.696 0.000 0.655 161 G HN 0.551 nan 8.290 nan 0.000 0.533 162 R N -1.343 118.762 120.500 -0.657 0.000 2.161 162 R HA 0.286 4.630 4.340 0.008 0.000 0.213 162 R C 0.344 176.534 176.300 -0.183 0.000 1.055 162 R CA 0.721 56.520 56.100 -0.502 0.000 0.996 162 R CB 0.114 29.963 30.300 -0.752 0.000 0.901 162 R HN 0.338 nan 8.270 nan 0.000 0.456 163 F N -0.279 119.594 119.950 -0.129 0.000 2.538 163 F HA 0.672 5.204 4.527 0.009 0.000 0.325 163 F C 0.664 176.395 175.800 -0.114 0.000 1.066 163 F CA -1.547 56.392 58.000 -0.101 0.000 0.946 163 F CB 1.909 40.965 39.000 0.094 0.000 1.199 163 F HN 0.130 nan 8.300 nan 0.000 0.473 164 G N 0.457 109.177 108.800 -0.133 0.000 2.335 164 G HA2 0.002 3.967 3.960 0.008 0.000 0.592 164 G HA3 0.002 3.967 3.960 0.008 0.000 0.592 164 G C -0.772 173.893 174.900 -0.391 0.000 1.442 164 G CA -1.003 43.925 45.100 -0.287 0.000 0.976 164 G HN 0.426 nan 8.290 nan 0.000 0.652 165 Y N 1.100 121.224 120.300 -0.294 0.000 2.224 165 Y HA -0.109 4.445 4.550 0.007 0.000 0.289 165 Y C 3.279 178.791 175.900 -0.646 0.000 1.146 165 Y CA 2.369 60.231 58.100 -0.397 0.000 1.182 165 Y CB -0.418 37.857 38.460 -0.308 0.000 0.983 165 Y HN 0.749 nan 8.280 nan 0.000 0.524 166 S N -0.884 114.411 115.700 -0.675 0.000 2.402 166 S HA -0.138 4.337 4.470 0.008 0.000 0.229 166 S C 2.020 176.463 174.600 -0.262 0.000 1.021 166 S CA 1.257 59.083 58.200 -0.623 0.000 0.974 166 S CB -1.116 61.827 63.200 -0.427 0.000 0.800 166 S HN 0.195 nan 8.310 nan 0.000 0.484 167 V N 2.232 122.035 119.914 -0.185 0.000 2.307 167 V HA -0.192 3.933 4.120 0.008 0.000 0.245 167 V C 2.907 178.941 176.094 -0.100 0.000 1.045 167 V CA 2.099 64.332 62.300 -0.112 0.000 1.024 167 V CB -1.086 30.681 31.823 -0.094 0.000 0.651 167 V HN 0.513 nan 8.190 nan 0.000 0.449 168 Q N -0.244 119.483 119.800 -0.121 0.000 2.096 168 Q HA -0.256 4.088 4.340 0.008 0.000 0.204 168 Q C 2.453 178.445 176.000 -0.013 0.000 0.982 168 Q CA 1.981 57.732 55.803 -0.086 0.000 0.850 168 Q CB -0.332 28.354 28.738 -0.086 0.000 0.901 168 Q HN 0.564 nan 8.270 nan 0.000 0.422 169 R N 0.419 120.893 120.500 -0.044 0.000 2.080 169 R HA -0.206 4.138 4.340 0.008 0.000 0.236 169 R C 2.146 178.512 176.300 0.110 0.000 1.137 169 R CA 1.524 57.664 56.100 0.066 0.000 0.943 169 R CB 0.041 30.314 30.300 -0.045 0.000 0.846 169 R HN 0.201 nan 8.270 nan 0.000 0.431 170 Q N 0.579 120.390 119.800 0.017 0.000 2.124 170 Q HA -0.118 4.226 4.340 0.008 0.000 0.202 170 Q C 2.290 178.282 176.000 -0.013 0.000 0.977 170 Q CA 1.330 57.137 55.803 0.006 0.000 0.850 170 Q CB -0.247 28.486 28.738 -0.009 0.000 0.901 170 Q HN 0.445 nan 8.270 nan 0.000 0.429 171 L N -1.287 119.927 121.223 -0.014 0.000 2.046 171 L HA -0.171 4.174 4.340 0.008 0.000 0.208 171 L C 2.235 179.087 176.870 -0.030 0.000 1.077 171 L CA 1.167 55.986 54.840 -0.036 0.000 0.747 171 L CB -0.543 41.487 42.059 -0.049 0.000 0.896 171 L HN 0.291 nan 8.230 nan 0.000 0.432 172 W N 1.047 122.221 121.300 -0.210 0.000 2.355 172 W HA -0.186 4.479 4.660 0.009 0.000 0.309 172 W C 2.224 178.572 176.519 -0.285 0.000 1.206 172 W CA 1.391 58.548 57.345 -0.312 0.000 1.284 172 W CB -0.338 28.906 29.460 -0.360 0.000 1.145 172 W HN -0.052 nan 8.180 nan 0.000 0.502 173 L N 0.309 121.380 121.223 -0.253 0.000 2.083 173 L HA -0.081 4.264 4.340 0.008 0.000 0.209 173 L C 2.549 179.227 176.870 -0.321 0.000 1.083 173 L CA 1.462 56.059 54.840 -0.406 0.000 0.752 173 L CB -1.429 40.524 42.059 -0.177 0.000 0.899 173 L HN 0.229 nan 8.230 nan 0.000 0.433 174 G N -1.884 106.792 108.800 -0.207 0.000 2.744 174 G HA2 -0.132 3.833 3.960 0.008 0.000 0.211 174 G HA3 -0.132 3.833 3.960 0.008 0.000 0.211 174 G C 1.075 175.861 174.900 -0.189 0.000 1.143 174 G CA 0.112 45.112 45.100 -0.167 0.000 0.788 174 G HN 0.407 nan 8.290 nan 0.000 0.534 175 C N 0.968 120.117 119.300 -0.252 0.000 2.525 175 C HA 0.510 4.975 4.460 0.008 0.000 0.313 175 C C 1.956 176.749 174.990 -0.329 0.000 1.311 175 C CA -0.247 58.621 59.018 -0.251 0.000 1.725 175 C CB -1.111 26.487 27.740 -0.236 0.000 1.926 175 C HN 0.685 nan 8.230 nan 0.000 0.595 176 G N 1.333 109.916 108.800 -0.361 0.000 2.225 176 G HA2 -0.329 3.635 3.960 0.008 0.000 0.267 176 G HA3 -0.329 3.635 3.960 0.008 0.000 0.267 176 G C 0.361 174.922 174.900 -0.564 0.000 1.024 176 G CA 0.688 45.559 45.100 -0.380 0.000 0.784 176 G HN 0.708 nan 8.290 nan 0.000 0.507 177 Q N -1.826 117.402 119.800 -0.953 0.000 2.480 177 Q HA -0.234 4.110 4.340 0.008 0.000 0.265 177 Q C 0.357 175.822 176.000 -0.892 0.000 1.072 177 Q CA 1.131 55.978 55.803 -1.594 0.000 1.018 177 Q CB -1.194 26.687 28.738 -1.429 0.000 1.433 177 Q HN 0.753 nan 8.270 nan 0.000 0.513 178 N N -0.536 117.811 118.700 -0.587 0.000 2.426 178 N HA 0.084 4.828 4.740 0.008 0.000 0.257 178 N C 0.192 175.531 175.510 -0.285 0.000 1.002 178 N CA -0.140 52.715 53.050 -0.326 0.000 0.942 178 N CB 0.402 38.767 38.487 -0.204 0.000 1.112 178 N HN 0.227 nan 8.380 nan 0.000 0.499 179 W N 2.440 123.685 121.300 -0.090 0.000 2.358 179 W HA -0.094 4.573 4.660 0.010 0.000 0.303 179 W C 1.744 177.755 176.519 -0.848 0.000 1.208 179 W CA 0.086 57.139 57.345 -0.487 0.000 1.274 179 W CB 0.150 29.467 29.460 -0.238 0.000 1.138 179 W HN 0.518 nan 8.180 nan 0.000 0.515 180 D N 0.015 120.356 120.400 -0.097 0.000 2.104 180 D HA -0.159 4.486 4.640 0.008 0.000 0.194 180 D C 2.059 178.322 176.300 -0.062 0.000 0.994 180 D CA 1.349 55.350 54.000 0.002 0.000 0.830 180 D CB -0.542 40.327 40.800 0.114 0.000 0.959 180 D HN 0.227 nan 8.370 nan 0.000 0.452 181 R N -0.007 120.433 120.500 -0.101 0.000 2.096 181 R HA -0.111 4.233 4.340 0.008 0.000 0.235 181 R C 2.338 178.573 176.300 -0.107 0.000 1.127 181 R CA 0.442 56.490 56.100 -0.087 0.000 0.968 181 R CB -0.434 29.798 30.300 -0.112 0.000 0.861 181 R HN 0.143 nan 8.270 nan 0.000 0.440 182 L N 0.133 121.222 121.223 -0.224 0.000 2.017 182 L HA -0.143 4.201 4.340 0.008 0.000 0.208 182 L C 1.758 178.597 176.870 -0.052 0.000 1.073 182 L CA 1.736 56.451 54.840 -0.208 0.000 0.745 182 L CB -0.519 41.357 42.059 -0.306 0.000 0.894 182 L HN 0.212 nan 8.230 nan 0.000 0.432 183 W N -0.351 121.051 121.300 0.169 0.000 2.338 183 W HA -0.178 4.487 4.660 0.009 0.000 0.304 183 W C 2.475 179.077 176.519 0.137 0.000 1.212 183 W CA 0.327 57.800 57.345 0.214 0.000 1.264 183 W CB -0.296 29.376 29.460 0.353 0.000 1.142 183 W HN 0.113 nan 8.180 nan 0.000 0.512 184 E N 0.964 121.337 120.200 0.289 0.000 2.051 184 E HA -0.203 4.151 4.350 0.008 0.000 0.192 184 E C 1.811 178.474 176.600 0.106 0.000 0.991 184 E CA 1.330 57.831 56.400 0.167 0.000 0.799 184 E CB -0.544 29.214 29.700 0.097 0.000 0.748 184 E HN 0.144 nan 8.360 nan 0.000 0.449 185 K N 1.406 121.838 120.400 0.052 0.000 2.032 185 K HA -0.124 4.200 4.320 0.008 0.000 0.209 185 K C 2.095 178.702 176.600 0.012 0.000 1.048 185 K CA 1.406 57.698 56.287 0.008 0.000 0.927 185 K CB -0.343 32.136 32.500 -0.035 0.000 0.712 185 K HN 0.305 nan 8.250 nan 0.000 0.441 186 I N -3.827 116.736 120.570 -0.010 0.000 3.875 186 I HA 0.357 4.531 4.170 0.008 0.000 0.329 186 I C 0.645 176.858 176.117 0.160 0.000 1.295 186 I CA 0.332 61.602 61.300 -0.051 0.000 1.129 186 I CB 0.014 37.801 38.000 -0.355 0.000 1.008 186 I HN 0.236 nan 8.210 nan 0.000 0.413 187 G N 1.040 109.984 108.800 0.239 0.000 2.212 187 G HA2 -0.241 3.723 3.960 0.008 0.000 0.255 187 G HA3 -0.241 3.723 3.960 0.008 0.000 0.255 187 G C -0.289 174.989 174.900 0.630 0.000 1.062 187 G CA 0.049 45.370 45.100 0.368 0.000 0.815 187 G HN 0.540 nan 8.290 nan 0.000 0.497 188 W N 0.319 121.806 121.300 0.311 0.000 3.194 188 W HA 0.495 5.160 4.660 0.010 0.000 0.408 188 W C 0.734 177.398 176.519 0.242 0.000 1.072 188 W CA -1.036 56.495 57.345 0.311 0.000 1.953 188 W CB 0.193 29.893 29.460 0.400 0.000 1.091 188 W HN 0.087 nan 8.180 nan 0.000 0.699 189 R N 0.751 121.438 120.500 0.313 0.000 2.599 189 R HA 0.365 4.710 4.340 0.008 0.000 0.295 189 R C -0.137 176.180 176.300 0.029 0.000 0.963 189 R CA -0.652 55.509 56.100 0.102 0.000 0.883 189 R CB 1.600 31.945 30.300 0.074 0.000 1.171 189 R HN -0.090 nan 8.270 nan 0.000 0.450 190 Q N 1.540 121.317 119.800 -0.038 0.000 2.644 190 Q HA 0.304 4.649 4.340 0.008 0.000 0.245 190 Q C 0.760 176.726 176.000 -0.057 0.000 1.064 190 Q CA 0.096 55.869 55.803 -0.050 0.000 0.860 190 Q CB 1.438 30.135 28.738 -0.068 0.000 1.145 190 Q HN 0.957 nan 8.270 nan 0.000 0.515 191 G N 2.829 111.603 108.800 -0.043 0.000 2.601 191 G HA2 -0.391 3.573 3.960 0.008 0.000 0.306 191 G HA3 -0.391 3.573 3.960 0.008 0.000 0.306 191 G C 0.526 175.382 174.900 -0.073 0.000 1.172 191 G CA 0.393 45.465 45.100 -0.046 0.000 0.966 191 G HN 0.500 nan 8.290 nan 0.000 0.542 192 K N 1.641 121.989 120.400 -0.087 0.000 2.397 192 K HA 0.251 4.575 4.320 0.008 0.000 0.202 192 K C 1.028 177.516 176.600 -0.187 0.000 1.022 192 K CA 0.536 56.752 56.287 -0.118 0.000 1.141 192 K CB 0.404 32.855 32.500 -0.081 0.000 0.857 192 K HN 0.737 nan 8.250 nan 0.000 0.514 193 R N -1.103 119.276 120.500 -0.202 0.000 2.855 193 R HA 0.355 4.700 4.340 0.008 0.000 0.266 193 R C -1.287 174.847 176.300 -0.276 0.000 1.034 193 R CA -1.019 54.930 56.100 -0.252 0.000 0.944 193 R CB 0.417 30.654 30.300 -0.104 0.000 1.219 193 R HN -0.112 nan 8.270 nan 0.000 0.474 194 W N 1.010 122.260 121.300 -0.084 0.000 2.150 194 W HA 0.304 4.969 4.660 0.009 0.000 0.341 194 W C -1.911 174.523 176.519 -0.142 0.000 1.276 194 W CA -1.652 55.622 57.345 -0.119 0.000 1.238 194 W CB 0.214 29.590 29.460 -0.139 0.000 1.128 194 W HN 0.345 nan 8.180 nan 0.000 0.581 195 P HA 0.058 nan 4.420 nan 0.000 0.271 195 P C -0.533 176.702 177.300 -0.108 0.000 1.218 195 P CA -0.480 62.469 63.100 -0.251 0.000 0.780 195 P CB 0.537 31.730 31.700 -0.845 0.000 0.901 196 R N 2.479 122.946 120.500 -0.055 0.000 2.347 196 R HA 0.149 4.494 4.340 0.008 0.000 0.304 196 R C -0.720 175.722 176.300 0.236 0.000 1.072 196 R CA -0.322 55.831 56.100 0.088 0.000 0.980 196 R CB -0.106 30.224 30.300 0.049 0.000 0.986 196 R HN 0.482 nan 8.270 nan 0.000 0.448 197 Y N 7.114 127.565 120.300 0.252 0.000 2.308 197 Y HA 0.301 4.856 4.550 0.008 0.000 0.329 197 Y C -1.591 174.434 175.900 0.209 0.000 1.111 197 Y CA -1.893 56.417 58.100 0.349 0.000 1.179 197 Y CB 1.453 40.014 38.460 0.168 0.000 1.201 197 Y HN 0.578 nan 8.280 nan 0.000 0.483 198 P HA -0.023 nan 4.420 nan 0.000 0.252 198 P C 0.266 177.729 177.300 0.271 0.000 1.218 198 P CA 0.530 63.347 63.100 -0.471 0.000 0.807 198 P CB 0.241 31.439 31.700 -0.837 0.000 1.072 199 N N 1.377 120.156 118.700 0.130 0.000 2.289 199 N HA -0.167 4.578 4.740 0.008 0.000 0.184 199 N C 1.061 176.651 175.510 0.134 0.000 1.016 199 N CA 1.098 54.239 53.050 0.152 0.000 0.872 199 N CB -0.620 37.907 38.487 0.067 0.000 0.973 199 N HN 0.308 nan 8.380 nan 0.000 0.433 200 E N -0.865 119.367 120.200 0.052 0.000 2.474 200 E HA 0.156 4.511 4.350 0.008 0.000 0.195 200 E C -0.470 175.952 176.600 -0.296 0.000 1.039 200 E CA -0.277 56.047 56.400 -0.127 0.000 0.881 200 E CB 0.117 29.696 29.700 -0.201 0.000 0.970 200 E HN 0.238 nan 8.360 nan 0.000 0.486 201 F N 0.483 120.407 119.950 -0.044 0.000 2.380 201 F HA 0.364 4.895 4.527 0.007 0.000 0.321 201 F C 0.600 176.137 175.800 -0.438 0.000 1.103 201 F CA -0.795 57.074 58.000 -0.218 0.000 1.067 201 F CB 0.823 39.487 39.000 -0.560 0.000 1.265 201 F HN -0.213 nan 8.300 nan 0.000 0.517 202 I N 1.204 121.647 120.570 -0.211 0.000 2.328 202 I HA 0.105 4.280 4.170 0.008 0.000 0.287 202 I C -1.064 174.900 176.117 -0.256 0.000 1.012 202 I CA -0.202 60.943 61.300 -0.258 0.000 1.195 202 I CB 0.796 38.606 38.000 -0.316 0.000 1.350 202 I HN 0.639 nan 8.210 nan 0.000 0.464 203 W N 5.700 127.145 121.300 0.241 0.000 2.824 203 W HA 0.218 4.882 4.660 0.007 0.000 0.435 203 W C -0.060 176.686 176.519 0.378 0.000 0.765 203 W CA -0.454 57.071 57.345 0.300 0.000 2.346 203 W CB 0.034 29.659 29.460 0.274 0.000 1.275 203 W HN 0.510 nan 8.180 nan 0.000 0.831 204 D N -2.571 118.067 120.400 0.397 0.000 2.768 204 D HA 0.157 4.801 4.640 0.008 0.000 0.327 204 D C 0.191 176.617 176.300 0.209 0.000 1.302 204 D CA -0.826 53.397 54.000 0.372 0.000 0.897 204 D CB 0.560 41.562 40.800 0.335 0.000 1.420 204 D HN -0.093 nan 8.370 nan 0.000 0.494 205 L N 0.445 121.745 121.223 0.129 0.000 2.599 205 L HA 0.059 4.403 4.340 0.008 0.000 0.230 205 L C 1.873 178.724 176.870 -0.031 0.000 1.141 205 L CA 0.823 55.630 54.840 -0.055 0.000 0.877 205 L CB -0.514 41.498 42.059 -0.078 0.000 1.009 205 L HN 0.537 nan 8.230 nan 0.000 0.447 206 S N -0.036 115.684 115.700 0.034 0.000 2.481 206 S HA 0.046 4.521 4.470 0.008 0.000 0.231 206 S C 1.231 175.823 174.600 -0.013 0.000 0.996 206 S CA 0.179 58.384 58.200 0.007 0.000 0.942 206 S CB -0.208 63.004 63.200 0.020 0.000 0.768 206 S HN 0.278 nan 8.310 nan 0.000 0.520 207 A N 2.962 125.795 122.820 0.021 0.000 2.466 207 A HA 0.517 4.842 4.320 0.008 0.000 0.238 207 A C -2.217 175.383 177.584 0.027 0.000 1.074 207 A CA -1.247 50.758 52.037 -0.052 0.000 0.774 207 A CB -0.512 18.483 19.000 -0.009 0.000 1.015 207 A HN 0.354 nan 8.150 nan 0.000 0.498 208 P HA 0.141 nan 4.420 nan 0.000 0.269 208 P C -0.400 176.978 177.300 0.130 0.000 1.215 208 P CA -0.060 63.063 63.100 0.038 0.000 0.780 208 P CB 0.355 32.077 31.700 0.036 0.000 0.898 209 R N 1.329 121.854 120.500 0.042 0.000 2.585 209 R HA 0.269 4.614 4.340 0.008 0.000 0.275 209 R C 1.443 177.784 176.300 0.068 0.000 1.018 209 R CA 1.212 57.332 56.100 0.033 0.000 1.072 209 R CB -0.710 29.557 30.300 -0.055 0.000 0.953 209 R HN 0.890 nan 8.270 nan 0.000 0.419 210 G N 1.131 109.998 108.800 0.113 0.000 2.179 210 G HA2 -0.369 3.596 3.960 0.008 0.000 0.260 210 G HA3 -0.369 3.596 3.960 0.008 0.000 0.260 210 G C 0.648 175.506 174.900 -0.071 0.000 0.977 210 G CA 0.756 45.847 45.100 -0.015 0.000 0.641 210 G HN 0.856 nan 8.290 nan 0.000 0.533 211 H N -0.104 118.940 119.070 -0.043 0.000 2.387 211 H HA 0.340 4.901 4.556 0.008 0.000 0.299 211 H C 1.263 176.532 175.328 -0.100 0.000 1.090 211 H CA 1.964 57.990 56.048 -0.037 0.000 1.332 211 H CB -0.006 29.762 29.762 0.009 0.000 1.386 211 H HN 0.460 nan 8.280 nan 0.000 0.516 212 L N 0.902 121.764 121.223 -0.601 0.000 2.354 212 L HA 0.420 4.765 4.340 0.008 0.000 0.264 212 L C -2.342 173.924 176.870 -1.006 0.000 1.008 212 L CA -2.511 51.814 54.840 -0.859 0.000 0.819 212 L CB 2.534 43.872 42.059 -1.202 0.000 1.339 212 L HN 0.025 nan 8.230 nan 0.000 0.420 213 P HA 0.221 nan 4.420 nan 0.000 0.276 213 P C -1.016 176.087 177.300 -0.329 0.000 1.252 213 P CA -0.412 62.120 63.100 -0.947 0.000 0.802 213 P CB 0.926 32.031 31.700 -0.993 0.000 1.035 214 L N 0.839 121.912 121.223 -0.250 0.000 2.371 214 L HA 0.363 4.707 4.340 0.008 0.000 0.272 214 L C 0.698 177.438 176.870 -0.217 0.000 1.124 214 L CA 0.144 54.768 54.840 -0.361 0.000 0.816 214 L CB 0.463 42.110 42.059 -0.686 0.000 1.129 214 L HN 0.321 nan 8.230 nan 0.000 0.448 215 T N 1.564 115.974 114.554 -0.241 0.000 2.841 215 T HA 0.170 4.524 4.350 0.008 0.000 0.285 215 T C -0.205 174.233 174.700 -0.436 0.000 0.991 215 T CA -0.607 61.394 62.100 -0.165 0.000 0.966 215 T CB 1.198 70.122 68.868 0.093 0.000 0.962 215 T HN 0.417 nan 8.240 nan 0.000 0.438 216 N N 2.808 121.246 118.700 -0.437 0.000 2.438 216 N HA 0.015 4.759 4.740 0.008 0.000 0.267 216 N C 0.933 176.075 175.510 -0.612 0.000 1.222 216 N CA 0.120 52.830 53.050 -0.568 0.000 0.930 216 N CB 0.815 39.018 38.487 -0.474 0.000 1.083 216 N HN 0.408 nan 8.380 nan 0.000 0.476 217 Q N 3.433 122.682 119.800 -0.918 0.000 2.403 217 Q HA 0.130 4.474 4.340 0.008 0.000 0.203 217 Q C 1.448 176.912 176.000 -0.893 0.000 0.932 217 Q CA 0.150 55.320 55.803 -1.054 0.000 0.945 217 Q CB 0.180 27.778 28.738 -1.900 0.000 1.045 217 Q HN 0.706 nan 8.270 nan 0.000 0.511 218 L N -0.273 120.486 121.223 -0.774 0.000 2.265 218 L HA -0.118 4.227 4.340 0.008 0.000 0.215 218 L C 1.635 178.315 176.870 -0.316 0.000 1.117 218 L CA 1.092 55.659 54.840 -0.455 0.000 0.782 218 L CB -0.114 41.727 42.059 -0.364 0.000 0.914 218 L HN 0.055 nan 8.230 nan 0.000 0.441 219 R N -0.155 120.129 120.500 -0.360 0.000 2.388 219 R HA 0.278 4.623 4.340 0.008 0.000 0.247 219 R C 0.509 176.689 176.300 -0.199 0.000 0.931 219 R CA 0.348 56.275 56.100 -0.289 0.000 1.082 219 R CB 0.524 30.592 30.300 -0.386 0.000 1.135 219 R HN 0.332 nan 8.270 nan 0.000 0.525 220 G N -0.518 108.162 108.800 -0.201 0.000 2.712 220 G HA2 -0.252 3.713 3.960 0.008 0.000 0.683 220 G HA3 -0.252 3.713 3.960 0.008 0.000 0.683 220 G C 0.013 174.792 174.900 -0.202 0.000 1.320 220 G CA -0.449 44.564 45.100 -0.144 0.000 0.847 220 G HN 0.035 nan 8.290 nan 0.000 0.553 221 V N 0.624 120.404 119.914 -0.224 0.000 3.649 221 V HA 0.079 4.203 4.120 0.008 0.000 0.275 221 V C 2.303 178.185 176.094 -0.354 0.000 1.281 221 V CA 2.455 64.524 62.300 -0.384 0.000 1.143 221 V CB -0.201 31.192 31.823 -0.716 0.000 0.892 221 V HN 0.702 nan 8.190 nan 0.000 0.441 222 Q N -0.788 118.872 119.800 -0.234 0.000 2.124 222 Q HA -0.163 4.182 4.340 0.008 0.000 0.202 222 Q C 2.235 178.195 176.000 -0.067 0.000 0.977 222 Q CA 1.910 57.569 55.803 -0.240 0.000 0.850 222 Q CB -0.142 28.367 28.738 -0.381 0.000 0.901 222 Q HN 0.581 nan 8.270 nan 0.000 0.429 223 V N 0.867 120.791 119.914 0.016 0.000 2.295 223 V HA -0.246 3.878 4.120 0.008 0.000 0.246 223 V C 2.136 178.246 176.094 0.026 0.000 1.049 223 V CA 1.467 63.821 62.300 0.090 0.000 1.024 223 V CB -0.473 31.395 31.823 0.075 0.000 0.648 223 V HN 0.319 nan 8.190 nan 0.000 0.447 224 L N 0.924 122.118 121.223 -0.048 0.000 2.046 224 L HA -0.174 4.170 4.340 0.008 0.000 0.208 224 L C 2.144 178.992 176.870 -0.037 0.000 1.077 224 L CA 2.355 57.181 54.840 -0.024 0.000 0.747 224 L CB -1.148 40.902 42.059 -0.014 0.000 0.896 224 L HN 0.451 nan 8.230 nan 0.000 0.432 225 N N -0.338 118.289 118.700 -0.123 0.000 2.104 225 N HA -0.183 4.561 4.740 0.008 0.000 0.190 225 N C 1.799 177.348 175.510 0.065 0.000 1.024 225 N CA 1.680 54.735 53.050 0.008 0.000 0.853 225 N CB -0.234 38.276 38.487 0.038 0.000 1.008 225 N HN 0.473 nan 8.380 nan 0.000 0.424 226 A N 0.299 123.178 122.820 0.099 0.000 1.930 226 A HA -0.040 4.284 4.320 0.008 0.000 0.217 226 A C 2.328 180.022 177.584 0.183 0.000 1.175 226 A CA 0.972 53.115 52.037 0.177 0.000 0.627 226 A CB -0.772 18.383 19.000 0.259 0.000 0.815 226 A HN 0.370 nan 8.150 nan 0.000 0.443 227 L N -0.559 120.737 121.223 0.123 0.000 2.017 227 L HA -0.172 4.172 4.340 0.008 0.000 0.208 227 L C 2.430 179.493 176.870 0.323 0.000 1.073 227 L CA 1.222 56.126 54.840 0.106 0.000 0.745 227 L CB -0.428 41.567 42.059 -0.107 0.000 0.894 227 L HN 0.375 nan 8.230 nan 0.000 0.432 228 L N -0.668 120.678 121.223 0.205 0.000 2.291 228 L HA -0.106 4.238 4.340 0.008 0.000 0.214 228 L C 1.533 178.623 176.870 0.365 0.000 1.120 228 L CA 0.677 55.646 54.840 0.215 0.000 0.799 228 L CB -0.439 41.579 42.059 -0.068 0.000 0.925 228 L HN 0.385 nan 8.230 nan 0.000 0.446 229 N N -1.807 117.071 118.700 0.297 0.000 2.236 229 N HA -0.029 4.715 4.740 0.008 0.000 0.196 229 N C 0.515 176.165 175.510 0.232 0.000 1.114 229 N CA 0.024 53.245 53.050 0.285 0.000 0.859 229 N CB 0.235 38.852 38.487 0.217 0.000 0.982 229 N HN 0.317 nan 8.380 nan 0.000 0.493 230 H N 3.130 122.282 119.070 0.137 0.000 2.972 230 H HA 0.018 4.578 4.556 0.007 0.000 0.343 230 H C -1.314 173.888 175.328 -0.209 0.000 1.054 230 H CA -0.474 55.524 56.048 -0.083 0.000 1.412 230 H CB 1.461 31.090 29.762 -0.222 0.000 1.385 230 H HN 0.024 nan 8.280 nan 0.000 0.600 231 P HA -0.098 nan 4.420 nan 0.000 0.228 231 P C 1.052 178.246 177.300 -0.177 0.000 1.151 231 P CA 1.152 64.117 63.100 -0.225 0.000 0.770 231 P CB -0.063 31.480 31.700 -0.262 0.000 0.786 232 A N -0.336 122.348 122.820 -0.226 0.000 1.986 232 A HA -0.155 4.169 4.320 0.008 0.000 0.220 232 A C 1.882 179.252 177.584 -0.357 0.000 1.171 232 A CA 1.323 53.062 52.037 -0.496 0.000 0.640 232 A CB -1.795 16.532 19.000 -1.121 0.000 0.811 232 A HN 0.330 nan 8.150 nan 0.000 0.451 233 W N -0.311 121.089 121.300 0.165 0.000 3.139 233 W HA 0.126 4.790 4.660 0.007 0.000 0.260 233 W C 1.526 178.108 176.519 0.104 0.000 1.312 233 W CA 0.709 58.132 57.345 0.131 0.000 1.606 233 W CB 0.059 29.604 29.460 0.142 0.000 1.118 233 W HN 0.412 nan 8.180 nan 0.000 0.675 234 T N -3.268 111.404 114.554 0.197 0.000 3.145 234 T HA 0.586 4.941 4.350 0.008 0.000 0.281 234 T C 0.687 175.434 174.700 0.078 0.000 1.003 234 T CA -0.182 62.000 62.100 0.136 0.000 0.901 234 T CB -0.338 68.598 68.868 0.113 0.000 1.112 234 T HN -0.024 nan 8.240 nan 0.000 0.535 235 A N 0.000 122.854 122.820 0.057 0.000 2.254 235 A HA 0.000 4.325 4.320 0.008 0.000 0.244 235 A CA 0.000 52.055 52.037 0.030 0.000 0.836 235 A CB 0.000 19.002 19.000 0.004 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486