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 1rkw_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.517 175.510 0.012 0.000 1.280 2 N CA 0.000 53.053 53.050 0.005 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 3 L N 0.616 121.838 121.223 -0.002 0.000 4.183 3 L HA 0.244 4.584 4.340 -0.000 0.000 0.406 3 L C 1.118 177.987 176.870 -0.002 0.000 1.119 3 L CA 0.409 55.262 54.840 0.022 0.000 1.467 3 L CB -0.317 41.776 42.059 0.057 0.000 1.684 3 L HN 0.666 nan 8.230 nan 0.000 0.633 4 K N -0.092 120.238 120.400 -0.118 0.000 2.242 4 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 4 K C 0.801 177.450 176.600 0.081 0.000 1.050 4 K CA 0.925 57.093 56.287 -0.198 0.000 0.981 4 K CB 0.520 32.654 32.500 -0.611 0.000 0.795 4 K HN 0.164 nan 8.250 nan 0.000 0.477 5 D N 0.845 121.257 120.400 0.021 0.000 2.289 5 D HA -0.097 4.543 4.640 -0.000 0.000 0.207 5 D C 1.615 177.938 176.300 0.038 0.000 0.966 5 D CA 0.680 54.704 54.000 0.041 0.000 0.868 5 D CB 0.252 41.063 40.800 0.019 0.000 0.943 5 D HN 0.102 nan 8.370 nan 0.000 0.514 6 K N 1.329 121.753 120.400 0.039 0.000 2.025 6 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 6 K C 2.021 178.642 176.600 0.034 0.000 1.049 6 K CA 0.794 57.100 56.287 0.033 0.000 0.933 6 K CB -0.299 32.224 32.500 0.039 0.000 0.714 6 K HN 0.033 nan 8.250 nan 0.000 0.438 7 I N 0.479 121.094 120.570 0.075 0.000 2.113 7 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 7 I C 2.177 178.270 176.117 -0.039 0.000 1.070 7 I CA 1.266 62.605 61.300 0.065 0.000 1.332 7 I CB -0.340 37.803 38.000 0.237 0.000 1.044 7 I HN 0.122 nan 8.210 nan 0.000 0.402 8 L N 0.539 121.736 121.223 -0.044 0.000 2.051 8 L HA -0.224 4.116 4.340 -0.000 0.000 0.214 8 L C 2.615 179.452 176.870 -0.054 0.000 1.076 8 L CA 1.865 56.641 54.840 -0.106 0.000 0.758 8 L CB -1.167 40.870 42.059 -0.037 0.000 0.890 8 L HN 0.379 nan 8.230 nan 0.000 0.433 9 G N -0.887 107.900 108.800 -0.022 0.000 2.404 9 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 9 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 9 G C 1.573 176.448 174.900 -0.041 0.000 1.189 9 G CA 0.776 45.865 45.100 -0.017 0.000 0.789 9 G HN 0.172 nan 8.290 nan 0.000 0.533 10 V N 1.763 121.649 119.914 -0.047 0.000 2.332 10 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 10 V C 3.338 179.348 176.094 -0.141 0.000 1.055 10 V CA 2.167 64.424 62.300 -0.072 0.000 1.038 10 V CB -0.917 30.874 31.823 -0.053 0.000 0.651 10 V HN 0.482 nan 8.190 nan 0.000 0.450 11 A N -0.175 122.538 122.820 -0.179 0.000 1.873 11 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 11 A C 2.357 179.756 177.584 -0.308 0.000 1.186 11 A CA 2.087 53.903 52.037 -0.370 0.000 0.616 11 A CB -0.536 18.294 19.000 -0.284 0.000 0.823 11 A HN 0.535 nan 8.150 nan 0.000 0.442 12 K N -0.558 119.806 120.400 -0.061 0.000 2.074 12 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 12 K C 1.902 178.517 176.600 0.024 0.000 1.048 12 K CA 1.980 58.301 56.287 0.056 0.000 0.926 12 K CB -0.153 32.358 32.500 0.017 0.000 0.713 12 K HN 0.333 nan 8.250 nan 0.000 0.444 13 E N 0.850 121.024 120.200 -0.044 0.000 2.072 13 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 13 E C 1.983 178.546 176.600 -0.062 0.000 0.985 13 E CA 0.962 57.336 56.400 -0.044 0.000 0.801 13 E CB -0.125 29.545 29.700 -0.051 0.000 0.750 13 E HN 0.334 nan 8.360 nan 0.000 0.452 14 L N -0.729 120.401 121.223 -0.155 0.000 2.093 14 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 14 L C 2.185 178.992 176.870 -0.105 0.000 1.085 14 L CA 0.940 55.666 54.840 -0.191 0.000 0.755 14 L CB -0.390 41.475 42.059 -0.324 0.000 0.904 14 L HN 0.181 nan 8.230 nan 0.000 0.435 15 F N -0.192 119.795 119.950 0.061 0.000 2.186 15 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 15 F C 2.378 178.217 175.800 0.066 0.000 1.090 15 F CA 0.737 58.811 58.000 0.123 0.000 1.307 15 F CB -0.077 39.098 39.000 0.291 0.000 1.019 15 F HN -0.024 nan 8.300 nan 0.000 0.489 16 I N 0.088 120.767 120.570 0.182 0.000 2.353 16 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 16 I C 2.468 178.599 176.117 0.024 0.000 1.119 16 I CA 1.208 62.544 61.300 0.060 0.000 1.417 16 I CB -0.288 37.712 38.000 0.001 0.000 1.078 16 I HN 0.036 nan 8.210 nan 0.000 0.421 17 K N 0.617 121.031 120.400 0.024 0.000 2.186 17 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 17 K C 0.907 177.519 176.600 0.020 0.000 1.052 17 K CA 1.126 57.418 56.287 0.009 0.000 0.965 17 K CB 0.259 32.754 32.500 -0.007 0.000 0.746 17 K HN 0.291 nan 8.250 nan 0.000 0.457 18 N N -0.018 118.709 118.700 0.044 0.000 2.160 18 N HA 0.116 4.856 4.740 -0.000 0.000 0.226 18 N C -0.122 175.439 175.510 0.084 0.000 1.256 18 N CA 0.662 53.740 53.050 0.046 0.000 0.890 18 N CB 1.561 40.060 38.487 0.022 0.000 1.116 18 N HN 0.326 nan 8.380 nan 0.000 0.517 19 G N 1.114 109.997 108.800 0.138 0.000 2.795 19 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.664 19 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.664 19 G C 0.177 175.244 174.900 0.278 0.000 1.381 19 G CA -0.075 45.123 45.100 0.164 0.000 0.853 19 G HN 0.149 nan 8.290 nan 0.000 0.545 20 Y N 1.489 121.806 120.300 0.029 0.000 2.084 20 Y HA -0.092 4.458 4.550 0.000 0.000 0.279 20 Y C 2.886 178.827 175.900 0.069 0.000 1.119 20 Y CA 2.576 60.619 58.100 -0.095 0.000 1.101 20 Y CB -0.446 37.726 38.460 -0.480 0.000 0.989 20 Y HN 0.571 nan 8.280 nan 0.000 0.484 21 N N 0.509 119.192 118.700 -0.028 0.000 2.247 21 N HA -0.206 4.534 4.740 -0.000 0.000 0.189 21 N C 1.552 177.016 175.510 -0.076 0.000 1.009 21 N CA 1.449 54.446 53.050 -0.089 0.000 0.872 21 N CB -0.598 37.891 38.487 0.003 0.000 0.980 21 N HN 0.511 nan 8.380 nan 0.000 0.436 22 A N -0.300 122.508 122.820 -0.020 0.000 2.275 22 A HA 0.125 4.445 4.320 -0.000 0.000 0.212 22 A C 0.617 178.187 177.584 -0.023 0.000 1.201 22 A CA 0.100 52.128 52.037 -0.014 0.000 0.843 22 A CB 0.153 19.157 19.000 0.006 0.000 0.873 22 A HN 0.079 nan 8.150 nan 0.000 0.492 23 T N 2.148 116.691 114.554 -0.019 0.000 2.743 23 T HA 0.461 4.811 4.350 -0.000 0.000 0.292 23 T C 0.035 174.697 174.700 -0.063 0.000 0.972 23 T CA -0.044 62.025 62.100 -0.053 0.000 0.967 23 T CB 0.919 69.733 68.868 -0.090 0.000 0.926 23 T HN 0.408 nan 8.240 nan 0.000 0.459 24 T N -0.619 113.901 114.554 -0.058 0.000 2.895 24 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 24 T C 1.843 176.544 174.700 0.001 0.000 1.014 24 T CA -0.605 61.483 62.100 -0.021 0.000 1.037 24 T CB 1.399 70.263 68.868 -0.006 0.000 1.006 24 T HN 0.547 nan 8.240 nan 0.000 0.468 25 T N 0.289 114.881 114.554 0.063 0.000 2.721 25 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 25 T C 2.247 176.990 174.700 0.071 0.000 1.038 25 T CA 1.729 63.894 62.100 0.108 0.000 1.145 25 T CB -1.414 67.587 68.868 0.223 0.000 0.858 25 T HN 0.853 nan 8.240 nan 0.000 0.459 26 G N 1.119 109.951 108.800 0.053 0.000 2.514 26 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 26 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 26 G C 1.442 176.348 174.900 0.009 0.000 1.198 26 G CA 1.052 46.170 45.100 0.030 0.000 0.780 26 G HN 0.678 nan 8.290 nan 0.000 0.565 27 E N -0.129 120.064 120.200 -0.012 0.000 2.110 27 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 27 E C 2.543 179.118 176.600 -0.041 0.000 0.988 27 E CA 0.499 56.881 56.400 -0.030 0.000 0.804 27 E CB -0.153 29.517 29.700 -0.049 0.000 0.745 27 E HN 0.555 nan 8.360 nan 0.000 0.458 28 I N 0.133 120.672 120.570 -0.051 0.000 2.076 28 I HA -0.304 3.866 4.170 -0.000 0.000 0.237 28 I C 2.409 178.523 176.117 -0.005 0.000 1.059 28 I CA 0.952 62.215 61.300 -0.061 0.000 1.317 28 I CB -0.313 37.651 38.000 -0.060 0.000 1.037 28 I HN 0.053 nan 8.210 nan 0.000 0.398 29 V N 1.763 121.698 119.914 0.035 0.000 2.252 29 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 29 V C 2.436 178.552 176.094 0.037 0.000 1.056 29 V CA 2.530 64.865 62.300 0.059 0.000 1.022 29 V CB -0.883 30.985 31.823 0.076 0.000 0.641 29 V HN 0.561 nan 8.190 nan 0.000 0.445 30 K N -0.543 119.869 120.400 0.021 0.000 2.439 30 K HA -0.085 4.235 4.320 -0.000 0.000 0.197 30 K C 1.829 178.432 176.600 0.005 0.000 1.041 30 K CA 1.059 57.353 56.287 0.013 0.000 0.970 30 K CB -0.088 32.416 32.500 0.008 0.000 0.773 30 K HN 0.319 nan 8.250 nan 0.000 0.479 31 L N 1.509 122.730 121.223 -0.002 0.000 2.354 31 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 31 L C 1.739 178.608 176.870 -0.003 0.000 1.091 31 L CA 1.314 56.148 54.840 -0.010 0.000 0.828 31 L CB 0.283 42.324 42.059 -0.029 0.000 0.973 31 L HN 0.417 nan 8.230 nan 0.000 0.461 32 S N -1.877 113.828 115.700 0.008 0.000 2.568 32 S HA 0.153 4.623 4.470 -0.000 0.000 0.232 32 S C 0.112 174.733 174.600 0.035 0.000 0.975 32 S CA -0.485 57.727 58.200 0.021 0.000 0.949 32 S CB -0.344 62.874 63.200 0.029 0.000 0.829 32 S HN 0.394 nan 8.310 nan 0.000 0.479 33 E N 0.733 120.952 120.200 0.030 0.000 2.708 33 E HA -0.171 4.179 4.350 -0.000 0.000 0.150 33 E C -0.231 176.399 176.600 0.050 0.000 1.853 33 E CA 0.706 57.126 56.400 0.034 0.000 0.643 33 E CB -1.575 28.141 29.700 0.027 0.000 1.078 33 E HN 0.519 nan 8.360 nan 0.000 0.345 34 S N 0.152 115.887 115.700 0.059 0.000 3.813 34 S HA 0.719 5.189 4.470 -0.000 0.000 0.309 34 S C -1.495 173.148 174.600 0.071 0.000 1.136 34 S CA 0.214 58.462 58.200 0.080 0.000 1.190 34 S CB 1.936 65.207 63.200 0.118 0.000 1.582 34 S HN 0.767 nan 8.310 nan 0.000 0.647 35 S N 0.068 115.823 115.700 0.091 0.000 2.547 35 S HA 0.444 4.914 4.470 -0.000 0.000 0.270 35 S C 0.139 174.786 174.600 0.079 0.000 1.150 35 S CA -0.187 58.050 58.200 0.061 0.000 0.850 35 S CB 1.366 64.584 63.200 0.030 0.000 1.118 35 S HN 0.849 nan 8.310 nan 0.000 0.461 36 K N 1.246 121.657 120.400 0.019 0.000 2.113 36 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 36 K C 1.898 178.441 176.600 -0.096 0.000 1.047 36 K CA 2.138 58.397 56.287 -0.047 0.000 0.928 36 K CB -1.121 31.236 32.500 -0.238 0.000 0.716 36 K HN 0.788 nan 8.250 nan 0.000 0.446 37 G N 1.160 109.912 108.800 -0.079 0.000 2.418 37 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 37 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 37 G C 1.449 176.415 174.900 0.110 0.000 1.158 37 G CA 0.781 45.858 45.100 -0.039 0.000 0.771 37 G HN 0.343 nan 8.290 nan 0.000 0.545 38 N N 0.704 119.491 118.700 0.143 0.000 2.039 38 N HA -0.055 4.685 4.740 -0.000 0.000 0.193 38 N C 2.326 178.019 175.510 0.305 0.000 1.044 38 N CA 1.350 54.545 53.050 0.242 0.000 0.847 38 N CB -0.401 38.216 38.487 0.217 0.000 1.030 38 N HN 0.341 nan 8.380 nan 0.000 0.422 39 L N -0.017 121.414 121.223 0.346 0.000 2.013 39 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 39 L C 2.130 179.305 176.870 0.509 0.000 1.073 39 L CA 1.521 56.651 54.840 0.482 0.000 0.753 39 L CB -0.483 41.867 42.059 0.484 0.000 0.890 39 L HN 0.176 nan 8.230 nan 0.000 0.432 40 Y N -1.313 119.121 120.300 0.223 0.000 2.274 40 Y HA -0.291 4.259 4.550 -0.000 0.000 0.290 40 Y C 2.412 178.414 175.900 0.170 0.000 1.145 40 Y CA 1.447 59.661 58.100 0.190 0.000 1.203 40 Y CB -0.890 37.654 38.460 0.140 0.000 0.984 40 Y HN 0.331 nan 8.280 nan 0.000 0.533 41 Y N 0.022 120.404 120.300 0.137 0.000 2.145 41 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 41 Y C 2.430 178.213 175.900 -0.195 0.000 1.145 41 Y CA 1.922 59.985 58.100 -0.062 0.000 1.148 41 Y CB -0.784 37.578 38.460 -0.162 0.000 0.981 41 Y HN 0.175 nan 8.280 nan 0.000 0.507 42 H N -1.796 117.068 119.070 -0.343 0.000 2.482 42 H HA 0.061 4.617 4.556 -0.000 0.000 0.286 42 H C 1.134 175.940 175.328 -0.871 0.000 1.017 42 H CA 1.601 57.151 56.048 -0.831 0.000 1.322 42 H CB -0.091 28.940 29.762 -1.220 0.000 1.426 42 H HN 0.444 nan 8.280 nan 0.000 0.546 43 F N -0.796 119.241 119.950 0.145 0.000 2.834 43 F HA 0.160 4.686 4.527 -0.000 0.000 0.332 43 F C 1.119 176.945 175.800 0.043 0.000 1.056 43 F CA -0.183 57.871 58.000 0.090 0.000 1.178 43 F CB 0.864 39.927 39.000 0.105 0.000 1.037 43 F HN -0.143 nan 8.300 nan 0.000 0.580 44 K N -0.664 119.838 120.400 0.171 0.000 10.645 44 K HA -0.234 4.086 4.320 -0.000 0.000 0.521 44 K C 0.572 177.009 176.600 -0.271 0.000 0.402 44 K CA 1.594 57.897 56.287 0.027 0.000 1.938 44 K CB -1.442 31.082 32.500 0.040 0.000 0.754 44 K HN 0.186 nan 8.250 nan 0.000 1.186 45 T N 0.103 114.567 114.554 -0.150 0.000 2.863 45 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 45 T C 0.540 175.236 174.700 -0.007 0.000 1.009 45 T CA -0.388 61.581 62.100 -0.218 0.000 0.989 45 T CB 1.816 70.622 68.868 -0.104 0.000 1.004 45 T HN 0.376 nan 8.240 nan 0.000 0.455 46 K N 1.669 122.089 120.400 0.032 0.000 2.173 46 K HA -0.210 4.109 4.320 -0.000 0.000 0.207 46 K C 1.765 178.579 176.600 0.357 0.000 1.046 46 K CA 2.478 58.894 56.287 0.216 0.000 0.929 46 K CB 0.022 32.654 32.500 0.220 0.000 0.720 46 K HN 0.786 nan 8.250 nan 0.000 0.453 47 E N 0.202 120.592 120.200 0.317 0.000 2.150 47 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 47 E C 1.573 178.338 176.600 0.275 0.000 0.985 47 E CA 1.852 58.472 56.400 0.367 0.000 0.814 47 E CB -0.403 29.309 29.700 0.020 0.000 0.752 47 E HN 0.294 nan 8.360 nan 0.000 0.466 48 N N -0.566 118.230 118.700 0.161 0.000 2.290 48 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 48 N C 1.570 177.159 175.510 0.131 0.000 1.016 48 N CA 0.837 53.963 53.050 0.127 0.000 0.871 48 N CB -0.157 38.393 38.487 0.104 0.000 0.987 48 N HN 0.268 nan 8.380 nan 0.000 0.431 49 L N -0.267 121.041 121.223 0.140 0.000 2.079 49 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 49 L C 1.823 178.694 176.870 0.003 0.000 1.081 49 L CA 1.603 56.411 54.840 -0.055 0.000 0.752 49 L CB -0.967 41.025 42.059 -0.111 0.000 0.896 49 L HN 0.229 nan 8.230 nan 0.000 0.433 50 F N -0.623 119.312 119.950 -0.025 0.000 2.113 50 F HA -0.155 4.372 4.527 0.000 0.000 0.297 50 F C 2.145 177.762 175.800 -0.306 0.000 1.103 50 F CA 1.564 59.441 58.000 -0.204 0.000 1.248 50 F CB -0.085 38.678 39.000 -0.395 0.000 0.999 50 F HN 0.001 nan 8.300 nan 0.000 0.475 51 L N 0.037 121.170 121.223 -0.149 0.000 2.131 51 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 51 L C 2.401 179.164 176.870 -0.177 0.000 1.092 51 L CA 1.682 56.401 54.840 -0.201 0.000 0.759 51 L CB -0.698 41.343 42.059 -0.030 0.000 0.903 51 L HN 0.301 nan 8.230 nan 0.000 0.435 52 E N 0.803 120.937 120.200 -0.110 0.000 2.028 52 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 52 E C 2.349 178.867 176.600 -0.137 0.000 0.988 52 E CA 1.052 57.412 56.400 -0.067 0.000 0.799 52 E CB 0.015 29.726 29.700 0.018 0.000 0.755 52 E HN 0.422 nan 8.360 nan 0.000 0.447 53 I N 0.815 121.252 120.570 -0.221 0.000 2.248 53 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 53 I C 2.457 178.399 176.117 -0.292 0.000 1.107 53 I CA 0.600 61.754 61.300 -0.242 0.000 1.373 53 I CB -0.198 37.635 38.000 -0.278 0.000 1.055 53 I HN 0.242 nan 8.210 nan 0.000 0.418 54 L N 0.784 121.741 121.223 -0.443 0.000 2.046 54 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 54 L C 2.225 179.009 176.870 -0.144 0.000 1.077 54 L CA 1.808 56.425 54.840 -0.372 0.000 0.747 54 L CB -0.869 40.909 42.059 -0.469 0.000 0.896 54 L HN 0.242 nan 8.230 nan 0.000 0.432 55 N N -0.389 118.244 118.700 -0.112 0.000 2.084 55 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 55 N C 1.792 177.284 175.510 -0.029 0.000 1.030 55 N CA 1.455 54.478 53.050 -0.044 0.000 0.849 55 N CB -0.084 38.386 38.487 -0.029 0.000 1.012 55 N HN 0.190 nan 8.380 nan 0.000 0.423 56 I N 2.289 122.835 120.570 -0.041 0.000 2.052 56 I HA -0.254 3.916 4.170 -0.000 0.000 0.235 56 I C 2.205 178.314 176.117 -0.014 0.000 1.046 56 I CA 1.396 62.680 61.300 -0.027 0.000 1.308 56 I CB -1.478 36.510 38.000 -0.020 0.000 1.031 56 I HN 0.160 nan 8.210 nan 0.000 0.395 57 E N 0.428 120.643 120.200 0.024 0.000 2.147 57 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 57 E C 2.073 178.765 176.600 0.153 0.000 1.005 57 E CA 1.094 57.570 56.400 0.127 0.000 0.810 57 E CB -0.250 29.516 29.700 0.109 0.000 0.736 57 E HN 0.443 nan 8.360 nan 0.000 0.460 58 E N 0.502 120.767 120.200 0.109 0.000 2.031 58 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 58 E C 2.177 178.806 176.600 0.048 0.000 0.994 58 E CA 1.545 57.991 56.400 0.076 0.000 0.800 58 E CB -0.158 29.567 29.700 0.040 0.000 0.752 58 E HN 0.265 nan 8.360 nan 0.000 0.447 59 S N 0.504 116.203 115.700 -0.002 0.000 2.428 59 S HA 0.003 4.473 4.470 -0.000 0.000 0.230 59 S C 1.748 176.289 174.600 -0.098 0.000 1.014 59 S CA 0.463 58.641 58.200 -0.037 0.000 0.957 59 S CB -0.042 63.135 63.200 -0.038 0.000 0.784 59 S HN 0.057 nan 8.310 nan 0.000 0.499 60 K N 0.666 120.956 120.400 -0.183 0.000 2.209 60 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 60 K C 1.676 178.028 176.600 -0.414 0.000 1.048 60 K CA 1.003 56.995 56.287 -0.491 0.000 0.940 60 K CB -0.281 31.645 32.500 -0.956 0.000 0.729 60 K HN 0.779 nan 8.250 nan 0.000 0.451 61 W N 1.306 122.445 121.300 -0.269 0.000 2.630 61 W HA -0.054 4.607 4.660 0.001 0.000 0.271 61 W C 1.559 178.110 176.519 0.054 0.000 1.244 61 W CA 0.292 57.621 57.345 -0.025 0.000 1.353 61 W CB 0.220 29.715 29.460 0.059 0.000 1.080 61 W HN 0.095 nan 8.180 nan 0.000 0.594 62 Q N 0.902 120.595 119.800 -0.178 0.000 2.436 62 Q HA -0.180 4.160 4.340 -0.000 0.000 0.209 62 Q C 1.951 177.862 176.000 -0.148 0.000 0.965 62 Q CA 1.313 56.980 55.803 -0.227 0.000 0.910 62 Q CB 0.044 28.738 28.738 -0.072 0.000 0.980 62 Q HN 0.387 nan 8.270 nan 0.000 0.491 63 E N -0.272 119.848 120.200 -0.134 0.000 2.102 63 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 63 E C 1.768 178.310 176.600 -0.096 0.000 0.971 63 E CA 0.325 56.662 56.400 -0.104 0.000 0.821 63 E CB 0.126 29.767 29.700 -0.099 0.000 0.777 63 E HN 0.323 nan 8.360 nan 0.000 0.460 64 Q N -0.105 119.651 119.800 -0.073 0.000 2.364 64 Q HA -0.171 4.169 4.340 -0.000 0.000 0.209 64 Q C 1.574 177.556 176.000 -0.031 0.000 0.977 64 Q CA 1.143 56.954 55.803 0.014 0.000 0.885 64 Q CB -0.066 28.797 28.738 0.208 0.000 0.941 64 Q HN 0.520 nan 8.270 nan 0.000 0.464 65 W N 0.652 121.709 121.300 -0.406 0.000 2.683 65 W HA -0.008 4.652 4.660 0.000 0.000 0.267 65 W C 1.536 177.926 176.519 -0.216 0.000 1.243 65 W CA 0.698 57.798 57.345 -0.408 0.000 1.380 65 W CB 0.249 29.295 29.460 -0.690 0.000 1.063 65 W HN 0.014 nan 8.180 nan 0.000 0.599 66 K N 1.681 121.911 120.400 -0.283 0.000 2.103 66 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 66 K C 1.907 178.310 176.600 -0.328 0.000 1.048 66 K CA 1.873 57.960 56.287 -0.333 0.000 0.930 66 K CB -0.273 32.127 32.500 -0.168 0.000 0.716 66 K HN 0.029 nan 8.250 nan 0.000 0.444 67 K N 0.328 120.592 120.400 -0.226 0.000 1.974 67 K HA -0.082 4.238 4.320 -0.000 0.000 0.211 67 K C 2.113 178.592 176.600 -0.201 0.000 1.039 67 K CA 1.773 57.959 56.287 -0.169 0.000 0.947 67 K CB -0.294 32.154 32.500 -0.087 0.000 0.735 67 K HN 0.203 nan 8.250 nan 0.000 0.441 68 E N 1.446 121.553 120.200 -0.155 0.000 2.130 68 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 68 E C 2.144 178.579 176.600 -0.275 0.000 0.998 68 E CA 1.177 57.504 56.400 -0.121 0.000 0.806 68 E CB -0.181 29.535 29.700 0.027 0.000 0.738 68 E HN 0.339 nan 8.360 nan 0.000 0.459 69 Q N 1.270 120.667 119.800 -0.672 0.000 2.325 69 Q HA -0.231 4.109 4.340 -0.000 0.000 0.211 69 Q C 1.992 177.696 176.000 -0.493 0.000 0.988 69 Q CA 1.299 56.469 55.803 -1.056 0.000 0.887 69 Q CB -0.254 27.285 28.738 -1.999 0.000 0.915 69 Q HN 0.439 nan 8.270 nan 0.000 0.440 70 I N 0.452 120.823 120.570 -0.333 0.000 2.394 70 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 70 I C 1.798 177.843 176.117 -0.119 0.000 1.136 70 I CA 1.009 62.191 61.300 -0.197 0.000 1.425 70 I CB -0.223 37.683 38.000 -0.158 0.000 1.079 70 I HN 0.051 nan 8.210 nan 0.000 0.425 71 K N 1.498 121.839 120.400 -0.098 0.000 2.633 71 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 71 K C 0.364 176.956 176.600 -0.013 0.000 1.033 71 K CA 0.130 56.392 56.287 -0.042 0.000 0.980 71 K CB -0.089 32.400 32.500 -0.018 0.000 0.800 71 K HN 0.274 nan 8.250 nan 0.000 0.493 72 A N 1.476 124.283 122.820 -0.021 0.000 2.363 72 A HA 0.185 4.505 4.320 -0.000 0.000 0.296 72 A C 0.719 178.308 177.584 0.010 0.000 1.237 72 A CA -0.899 51.155 52.037 0.028 0.000 0.773 72 A CB 0.724 19.783 19.000 0.099 0.000 1.153 72 A HN 0.219 nan 8.150 nan 0.000 0.473 73 K N 1.684 122.089 120.400 0.008 0.000 1.965 73 K HA -0.058 4.262 4.320 -0.000 0.000 0.214 73 K C 1.054 177.655 176.600 0.002 0.000 1.046 73 K CA 1.732 58.016 56.287 -0.006 0.000 0.944 73 K CB -0.958 31.536 32.500 -0.010 0.000 0.726 73 K HN 0.640 nan 8.250 nan 0.000 0.441 74 T N -1.084 113.481 114.554 0.018 0.000 2.788 74 T HA 0.117 4.467 4.350 -0.000 0.000 0.287 74 T C 0.586 175.328 174.700 0.070 0.000 1.007 74 T CA -0.217 61.891 62.100 0.012 0.000 1.005 74 T CB 0.995 69.868 68.868 0.009 0.000 1.012 74 T HN 0.269 nan 8.240 nan 0.000 0.530 75 N N -0.458 118.266 118.700 0.040 0.000 2.376 75 N HA 0.068 4.808 4.740 -0.000 0.000 0.177 75 N C 1.930 177.671 175.510 0.384 0.000 1.024 75 N CA 0.244 53.398 53.050 0.173 0.000 0.893 75 N CB -0.226 38.319 38.487 0.098 0.000 0.980 75 N HN 0.694 nan 8.380 nan 0.000 0.439 76 R N 1.443 122.153 120.500 0.351 0.000 2.127 76 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 76 R C 1.256 177.894 176.300 0.563 0.000 1.134 76 R CA 1.438 57.860 56.100 0.538 0.000 0.975 76 R CB 0.040 30.586 30.300 0.411 0.000 0.865 76 R HN 0.326 nan 8.270 nan 0.000 0.447 77 E N -0.175 120.256 120.200 0.386 0.000 2.122 77 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 77 E C 1.739 178.583 176.600 0.407 0.000 0.977 77 E CA 0.829 57.438 56.400 0.349 0.000 0.820 77 E CB 0.195 30.006 29.700 0.185 0.000 0.770 77 E HN 0.289 nan 8.360 nan 0.000 0.462 78 K N 0.216 120.855 120.400 0.397 0.000 2.147 78 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 78 K C 1.912 178.838 176.600 0.543 0.000 1.049 78 K CA 0.867 57.465 56.287 0.518 0.000 0.936 78 K CB -0.140 32.625 32.500 0.441 0.000 0.722 78 K HN 0.092 nan 8.250 nan 0.000 0.446 79 F N 0.858 120.985 119.950 0.295 0.000 2.060 79 F HA -0.193 4.334 4.527 -0.000 0.000 0.295 79 F C 2.043 177.996 175.800 0.255 0.000 1.120 79 F CA 1.280 59.392 58.000 0.187 0.000 1.205 79 F CB -0.587 38.477 39.000 0.106 0.000 0.986 79 F HN -0.088 nan 8.300 nan 0.000 0.470 80 Y N -0.123 120.362 120.300 0.308 0.000 2.151 80 Y HA -0.288 4.261 4.550 -0.000 0.000 0.284 80 Y C 2.334 178.299 175.900 0.109 0.000 1.166 80 Y CA 1.967 60.169 58.100 0.170 0.000 1.163 80 Y CB -0.762 37.825 38.460 0.212 0.000 0.974 80 Y HN 0.206 nan 8.280 nan 0.000 0.511 81 L N -1.406 120.037 121.223 0.366 0.000 2.044 81 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 81 L C 2.197 179.195 176.870 0.213 0.000 1.075 81 L CA 1.525 56.552 54.840 0.312 0.000 0.747 81 L CB -0.964 41.340 42.059 0.408 0.000 0.903 81 L HN 0.273 nan 8.230 nan 0.000 0.435 82 Y N 0.904 121.162 120.300 -0.071 0.000 2.081 82 Y HA -0.345 4.205 4.550 -0.000 0.000 0.280 82 Y C 2.303 178.061 175.900 -0.237 0.000 1.163 82 Y CA 2.482 60.247 58.100 -0.557 0.000 1.135 82 Y CB -0.600 37.280 38.460 -0.966 0.000 0.970 82 Y HN 0.412 nan 8.280 nan 0.000 0.498 83 N N -0.321 118.319 118.700 -0.101 0.000 2.149 83 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 83 N C 1.716 177.143 175.510 -0.138 0.000 1.019 83 N CA 1.254 54.233 53.050 -0.118 0.000 0.857 83 N CB -0.220 38.192 38.487 -0.126 0.000 0.997 83 N HN 0.534 nan 8.380 nan 0.000 0.426 84 E N 1.091 121.263 120.200 -0.046 0.000 2.028 84 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 84 E C 2.119 178.677 176.600 -0.070 0.000 0.988 84 E CA 0.730 57.121 56.400 -0.015 0.000 0.799 84 E CB -0.074 29.669 29.700 0.071 0.000 0.755 84 E HN 0.299 nan 8.360 nan 0.000 0.447 85 L N 0.895 122.097 121.223 -0.036 0.000 2.043 85 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 85 L C 2.504 179.260 176.870 -0.190 0.000 1.075 85 L CA 0.956 55.802 54.840 0.010 0.000 0.752 85 L CB -0.422 41.759 42.059 0.205 0.000 0.891 85 L HN 0.091 nan 8.230 nan 0.000 0.432 86 S N -0.016 115.410 115.700 -0.457 0.000 2.420 86 S HA -0.165 4.305 4.470 -0.000 0.000 0.237 86 S C 1.822 175.925 174.600 -0.828 0.000 1.023 86 S CA 1.192 58.784 58.200 -1.012 0.000 0.991 86 S CB -0.267 62.266 63.200 -1.111 0.000 0.792 86 S HN 0.352 nan 8.310 nan 0.000 0.488 87 L N 1.010 121.966 121.223 -0.444 0.000 2.492 87 L HA 0.029 4.369 4.340 -0.000 0.000 0.223 87 L C 2.200 178.948 176.870 -0.203 0.000 1.132 87 L CA 1.136 55.801 54.840 -0.291 0.000 0.850 87 L CB -0.301 41.658 42.059 -0.167 0.000 0.966 87 L HN 0.471 nan 8.230 nan 0.000 0.454 88 T N -7.018 107.420 114.554 -0.195 0.000 2.954 88 T HA 0.021 4.371 4.350 -0.000 0.000 0.252 88 T C 0.992 175.633 174.700 -0.099 0.000 0.983 88 T CA 0.100 62.135 62.100 -0.107 0.000 0.941 88 T CB -0.081 68.760 68.868 -0.044 0.000 1.141 88 T HN 0.058 nan 8.240 nan 0.000 0.500 89 T N 2.671 117.147 114.554 -0.129 0.000 2.856 89 T HA 0.000 4.350 4.350 -0.000 0.000 0.329 89 T C 1.177 175.788 174.700 -0.149 0.000 1.094 89 T CA 0.706 62.777 62.100 -0.049 0.000 1.112 89 T CB 0.747 69.585 68.868 -0.051 0.000 1.009 89 T HN 0.660 nan 8.240 nan 0.000 0.550 90 E N 1.523 121.566 120.200 -0.260 0.000 2.474 90 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 90 E C -0.495 175.843 176.600 -0.438 0.000 1.041 90 E CA -0.013 56.148 56.400 -0.398 0.000 0.874 90 E CB -0.009 29.360 29.700 -0.551 0.000 0.914 90 E HN 0.733 nan 8.360 nan 0.000 0.498 91 Y N -0.325 119.995 120.300 0.032 0.000 2.352 91 Y HA 0.219 4.769 4.550 0.000 0.000 0.326 91 Y C 0.496 176.415 175.900 0.031 0.000 1.166 91 Y CA -0.651 57.488 58.100 0.064 0.000 1.182 91 Y CB 0.647 39.231 38.460 0.206 0.000 1.216 91 Y HN 0.027 nan 8.280 nan 0.000 0.474 92 Y N 0.572 120.878 120.300 0.011 0.000 2.720 92 Y HA -0.591 3.959 4.550 0.000 0.000 0.481 92 Y C 1.541 177.242 175.900 -0.332 0.000 1.080 92 Y CA 2.025 59.997 58.100 -0.214 0.000 2.975 92 Y CB -1.753 36.510 38.460 -0.327 0.000 1.020 92 Y HN 0.654 nan 8.280 nan 0.000 0.585 93 Y N 0.581 120.728 120.300 -0.256 0.000 2.219 93 Y HA -0.221 4.329 4.550 -0.000 0.000 0.283 93 Y C -0.571 175.091 175.900 -0.397 0.000 1.191 93 Y CA 2.074 59.946 58.100 -0.380 0.000 1.199 93 Y CB -1.705 36.559 38.460 -0.326 0.000 0.972 93 Y HN 0.321 nan 8.280 nan 0.000 0.527 94 P HA -0.076 nan 4.420 nan 0.000 0.237 94 P C 0.806 177.965 177.300 -0.235 0.000 1.178 94 P CA 1.258 64.220 63.100 -0.229 0.000 0.766 94 P CB 0.044 31.639 31.700 -0.175 0.000 0.876 95 L N -1.699 119.340 121.223 -0.307 0.000 2.607 95 L HA 0.109 4.449 4.340 -0.000 0.000 0.228 95 L C 2.057 178.763 176.870 -0.274 0.000 1.123 95 L CA 0.160 54.850 54.840 -0.249 0.000 0.890 95 L CB -0.255 41.630 42.059 -0.290 0.000 1.103 95 L HN -0.161 nan 8.230 nan 0.000 0.468 96 Q N 0.411 119.987 119.800 -0.373 0.000 2.197 96 Q HA -0.240 4.099 4.340 -0.000 0.000 0.207 96 Q C 2.008 177.888 176.000 -0.199 0.000 0.984 96 Q CA 1.610 57.212 55.803 -0.336 0.000 0.869 96 Q CB -0.182 28.345 28.738 -0.351 0.000 0.906 96 Q HN 0.388 nan 8.270 nan 0.000 0.426 97 N N -0.984 117.619 118.700 -0.162 0.000 2.058 97 N HA -0.135 4.605 4.740 -0.000 0.000 0.191 97 N C 1.464 176.957 175.510 -0.028 0.000 1.037 97 N CA 1.489 54.483 53.050 -0.093 0.000 0.848 97 N CB -0.126 38.316 38.487 -0.074 0.000 1.021 97 N HN 0.318 nan 8.380 nan 0.000 0.422 98 A N 1.506 124.332 122.820 0.010 0.000 1.902 98 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 98 A C 2.370 179.958 177.584 0.007 0.000 1.181 98 A CA 0.943 53.010 52.037 0.049 0.000 0.623 98 A CB -0.694 18.421 19.000 0.191 0.000 0.818 98 A HN 0.313 nan 8.150 nan 0.000 0.443 99 I N -0.431 120.160 120.570 0.034 0.000 2.163 99 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 99 I C 2.341 178.505 176.117 0.078 0.000 1.085 99 I CA 1.423 62.742 61.300 0.031 0.000 1.347 99 I CB -0.430 37.494 38.000 -0.127 0.000 1.044 99 I HN 0.332 nan 8.210 nan 0.000 0.408 100 I N 0.653 121.230 120.570 0.013 0.000 2.058 100 I HA -0.329 3.841 4.170 -0.000 0.000 0.235 100 I C 2.567 178.743 176.117 0.099 0.000 1.053 100 I CA 1.641 62.965 61.300 0.040 0.000 1.313 100 I CB -0.491 37.508 38.000 -0.001 0.000 1.039 100 I HN 0.196 nan 8.210 nan 0.000 0.396 101 E N 0.173 120.410 120.200 0.062 0.000 2.113 101 E HA -0.326 4.024 4.350 -0.000 0.000 0.210 101 E C 2.041 178.679 176.600 0.064 0.000 1.040 101 E CA 2.299 58.738 56.400 0.065 0.000 0.847 101 E CB -0.278 29.467 29.700 0.076 0.000 0.755 101 E HN 0.423 nan 8.360 nan 0.000 0.459 102 F N 0.053 119.878 119.950 -0.209 0.000 2.051 102 F HA -0.277 4.250 4.527 -0.000 0.000 0.296 102 F C 2.262 178.032 175.800 -0.051 0.000 1.122 102 F CA 1.878 59.650 58.000 -0.379 0.000 1.201 102 F CB -0.693 37.809 39.000 -0.829 0.000 0.978 102 F HN 0.068 nan 8.300 nan 0.000 0.472 103 Y N 1.152 121.615 120.300 0.272 0.000 2.193 103 Y HA -0.309 4.241 4.550 -0.000 0.000 0.285 103 Y C 2.927 178.884 175.900 0.096 0.000 1.166 103 Y CA 2.519 60.740 58.100 0.203 0.000 1.181 103 Y CB -0.972 37.601 38.460 0.188 0.000 0.976 103 Y HN 0.319 nan 8.280 nan 0.000 0.520 104 T N -1.679 113.019 114.554 0.240 0.000 2.867 104 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 104 T C 1.716 176.465 174.700 0.083 0.000 1.057 104 T CA 1.594 63.789 62.100 0.159 0.000 1.136 104 T CB -0.510 68.407 68.868 0.081 0.000 0.874 104 T HN 0.658 nan 8.240 nan 0.000 0.466 105 E N -0.956 119.147 120.200 -0.162 0.000 2.358 105 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 105 E C 0.401 176.582 176.600 -0.699 0.000 1.010 105 E CA 0.584 56.707 56.400 -0.462 0.000 0.856 105 E CB 0.010 29.295 29.700 -0.691 0.000 0.795 105 E HN 0.768 nan 8.360 nan 0.000 0.504 106 Y N -1.369 118.722 120.300 -0.347 0.000 2.717 106 Y HA 0.107 4.657 4.550 0.000 0.000 0.250 106 Y C 0.562 176.222 175.900 -0.399 0.000 1.149 106 Y CA -0.774 57.070 58.100 -0.427 0.000 1.211 106 Y CB -0.210 37.869 38.460 -0.635 0.000 1.289 106 Y HN 0.187 nan 8.280 nan 0.000 0.552 107 Y N -0.607 119.462 120.300 -0.384 0.000 2.352 107 Y HA -0.020 4.530 4.550 -0.000 0.000 0.292 107 Y C 1.878 177.647 175.900 -0.217 0.000 1.136 107 Y CA 0.801 58.609 58.100 -0.487 0.000 1.227 107 Y CB -0.362 37.784 38.460 -0.523 0.000 0.991 107 Y HN -0.138 nan 8.280 nan 0.000 0.545 108 K N 1.099 120.969 120.400 -0.883 0.000 1.973 108 K HA -0.012 4.307 4.320 -0.000 0.000 0.210 108 K C 0.471 176.892 176.600 -0.298 0.000 1.045 108 K CA 1.448 57.333 56.287 -0.671 0.000 0.937 108 K CB -0.653 31.456 32.500 -0.651 0.000 0.721 108 K HN 0.355 nan 8.250 nan 0.000 0.438 109 T N 1.873 116.299 114.554 -0.213 0.000 2.640 109 T HA -0.082 4.268 4.350 -0.000 0.000 0.252 109 T C 0.580 175.218 174.700 -0.103 0.000 1.038 109 T CA 0.218 62.252 62.100 -0.111 0.000 1.307 109 T CB -0.118 68.728 68.868 -0.037 0.000 1.014 109 T HN 0.227 nan 8.240 nan 0.000 0.523 110 N N 2.611 121.260 118.700 -0.084 0.000 2.258 110 N HA -0.184 4.556 4.740 -0.000 0.000 0.187 110 N C 1.991 177.478 175.510 -0.039 0.000 1.012 110 N CA 1.562 54.580 53.050 -0.054 0.000 0.870 110 N CB -0.233 38.232 38.487 -0.036 0.000 0.977 110 N HN 0.574 nan 8.380 nan 0.000 0.434 111 S N -0.319 115.354 115.700 -0.046 0.000 2.354 111 S HA -0.109 4.361 4.470 -0.000 0.000 0.219 111 S C 1.850 176.428 174.600 -0.036 0.000 1.035 111 S CA 1.339 59.517 58.200 -0.037 0.000 1.037 111 S CB -0.381 62.790 63.200 -0.047 0.000 0.956 111 S HN 0.311 nan 8.310 nan 0.000 0.428 112 I N 2.296 122.822 120.570 -0.073 0.000 2.127 112 I HA -0.167 4.003 4.170 -0.000 0.000 0.241 112 I C 2.382 178.499 176.117 -0.000 0.000 1.075 112 I CA 1.730 62.993 61.300 -0.062 0.000 1.334 112 I CB -2.209 35.677 38.000 -0.190 0.000 1.040 112 I HN 0.424 nan 8.210 nan 0.000 0.405 113 N N 0.828 119.508 118.700 -0.034 0.000 2.242 113 N HA -0.239 4.500 4.740 -0.000 0.000 0.191 113 N C 1.706 177.256 175.510 0.066 0.000 1.005 113 N CA 1.456 54.506 53.050 -0.000 0.000 0.877 113 N CB 0.057 38.532 38.487 -0.020 0.000 0.983 113 N HN 0.449 nan 8.380 nan 0.000 0.439 114 E N -0.166 120.061 120.200 0.045 0.000 2.028 114 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 114 E C 1.788 178.431 176.600 0.072 0.000 0.984 114 E CA 0.836 57.269 56.400 0.055 0.000 0.800 114 E CB 0.002 29.721 29.700 0.033 0.000 0.758 114 E HN 0.399 nan 8.360 nan 0.000 0.448 115 K N 0.430 120.871 120.400 0.067 0.000 2.063 115 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 115 K C 2.230 178.896 176.600 0.110 0.000 1.048 115 K CA 1.101 57.433 56.287 0.074 0.000 0.928 115 K CB -0.132 32.406 32.500 0.063 0.000 0.713 115 K HN 0.142 nan 8.250 nan 0.000 0.442 116 M N 0.908 120.605 119.600 0.163 0.000 2.108 116 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 116 M C 1.940 178.373 176.300 0.221 0.000 1.066 116 M CA 1.485 56.929 55.300 0.241 0.000 1.107 116 M CB -0.878 31.962 32.600 0.399 0.000 1.356 116 M HN 0.162 nan 8.290 nan 0.000 0.406 117 N N 0.548 119.366 118.700 0.196 0.000 2.142 117 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 117 N C 1.581 177.161 175.510 0.116 0.000 1.023 117 N CA 1.282 54.428 53.050 0.160 0.000 0.852 117 N CB 0.003 38.570 38.487 0.134 0.000 0.998 117 N HN 0.225 nan 8.380 nan 0.000 0.424 118 K N 0.415 120.873 120.400 0.097 0.000 1.971 118 K HA -0.148 4.172 4.320 -0.000 0.000 0.221 118 K C 1.956 178.606 176.600 0.083 0.000 1.050 118 K CA 1.545 57.877 56.287 0.074 0.000 0.967 118 K CB -0.491 32.045 32.500 0.060 0.000 0.733 118 K HN 0.159 nan 8.250 nan 0.000 0.445 119 L N 1.069 122.345 121.223 0.088 0.000 2.064 119 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 119 L C 2.722 179.672 176.870 0.133 0.000 1.077 119 L CA 1.586 56.482 54.840 0.093 0.000 0.766 119 L CB -0.484 41.626 42.059 0.085 0.000 0.890 119 L HN 0.475 nan 8.230 nan 0.000 0.435 120 E N -0.078 120.216 120.200 0.157 0.000 2.338 120 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 120 E C 1.523 178.225 176.600 0.171 0.000 1.007 120 E CA 0.719 57.239 56.400 0.201 0.000 0.849 120 E CB 0.091 29.896 29.700 0.176 0.000 0.774 120 E HN 0.560 nan 8.360 nan 0.000 0.506 121 N N 0.480 119.248 118.700 0.114 0.000 2.395 121 N HA -0.037 4.703 4.740 -0.000 0.000 0.175 121 N C 1.506 177.059 175.510 0.073 0.000 1.029 121 N CA 0.356 53.449 53.050 0.070 0.000 0.897 121 N CB 0.086 38.599 38.487 0.043 0.000 0.991 121 N HN 0.172 nan 8.380 nan 0.000 0.441 122 K N 0.611 121.066 120.400 0.093 0.000 1.985 122 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 122 K C 1.912 178.586 176.600 0.124 0.000 1.047 122 K CA 1.080 57.418 56.287 0.085 0.000 0.932 122 K CB -0.504 32.038 32.500 0.071 0.000 0.716 122 K HN 0.080 nan 8.250 nan 0.000 0.439 123 Y N 2.812 123.109 120.300 -0.005 0.000 2.002 123 Y HA -0.301 4.249 4.550 -0.000 0.000 0.268 123 Y C 1.906 177.861 175.900 0.091 0.000 1.177 123 Y CA 1.638 59.736 58.100 -0.003 0.000 1.111 123 Y CB -0.623 37.811 38.460 -0.044 0.000 0.952 123 Y HN -0.016 nan 8.280 nan 0.000 0.491 124 I N 0.458 120.948 120.570 -0.132 0.000 2.567 124 I HA -0.226 3.944 4.170 -0.000 0.000 0.257 124 I C 2.169 178.306 176.117 0.033 0.000 1.184 124 I CA 1.721 62.941 61.300 -0.133 0.000 1.451 124 I CB -1.739 36.211 38.000 -0.084 0.000 1.089 124 I HN 0.277 nan 8.210 nan 0.000 0.441 125 D N 1.818 122.241 120.400 0.038 0.000 2.126 125 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 125 D C 2.224 178.578 176.300 0.090 0.000 1.001 125 D CA 2.151 56.203 54.000 0.086 0.000 0.841 125 D CB 0.118 40.959 40.800 0.070 0.000 0.949 125 D HN 0.312 nan 8.370 nan 0.000 0.446 126 A N -0.692 122.090 122.820 -0.064 0.000 1.903 126 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 126 A C 2.309 179.714 177.584 -0.299 0.000 1.191 126 A CA 1.946 53.824 52.037 -0.264 0.000 0.638 126 A CB -1.396 17.166 19.000 -0.731 0.000 0.823 126 A HN 0.468 nan 8.150 nan 0.000 0.451 127 Y N -1.447 118.736 120.300 -0.195 0.000 2.293 127 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 127 Y C 2.447 178.499 175.900 0.253 0.000 1.137 127 Y CA 1.590 59.675 58.100 -0.025 0.000 1.202 127 Y CB -0.701 37.841 38.460 0.136 0.000 0.990 127 Y HN 0.633 nan 8.280 nan 0.000 0.537 128 H N -0.265 118.978 119.070 0.289 0.000 2.321 128 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 128 H C 2.113 177.577 175.328 0.226 0.000 1.087 128 H CA 2.030 58.239 56.048 0.268 0.000 1.319 128 H CB -0.411 29.442 29.762 0.152 0.000 1.379 128 H HN 0.057 nan 8.280 nan 0.000 0.501 129 V N 0.796 120.800 119.914 0.150 0.000 2.233 129 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 129 V C 2.680 178.821 176.094 0.078 0.000 1.050 129 V CA 2.192 64.535 62.300 0.071 0.000 1.010 129 V CB -0.754 31.125 31.823 0.094 0.000 0.637 129 V HN 0.432 nan 8.190 nan 0.000 0.444 130 I N -0.812 119.802 120.570 0.074 0.000 2.145 130 I HA -0.301 3.869 4.170 -0.000 0.000 0.244 130 I C 2.348 178.576 176.117 0.186 0.000 1.075 130 I CA 2.006 63.349 61.300 0.072 0.000 1.332 130 I CB -0.422 37.540 38.000 -0.064 0.000 1.033 130 I HN 0.228 nan 8.210 nan 0.000 0.410 131 F N 0.620 120.739 119.950 0.281 0.000 2.293 131 F HA -0.091 4.435 4.527 -0.000 0.000 0.297 131 F C 2.455 178.443 175.800 0.313 0.000 1.089 131 F CA 1.078 59.276 58.000 0.331 0.000 1.377 131 F CB -0.543 38.492 39.000 0.059 0.000 1.051 131 F HN -0.077 nan 8.300 nan 0.000 0.511 132 K N 0.497 121.029 120.400 0.221 0.000 1.965 132 K HA -0.170 4.150 4.320 -0.000 0.000 0.214 132 K C 2.046 178.703 176.600 0.094 0.000 1.046 132 K CA 1.578 57.896 56.287 0.052 0.000 0.944 132 K CB -0.146 32.259 32.500 -0.159 0.000 0.726 132 K HN -0.026 nan 8.250 nan 0.000 0.441 133 E N 0.022 120.258 120.200 0.061 0.000 2.171 133 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 133 E C 1.933 178.507 176.600 -0.043 0.000 0.997 133 E CA 1.291 57.699 56.400 0.013 0.000 0.810 133 E CB -0.605 29.102 29.700 0.011 0.000 0.738 133 E HN 0.598 nan 8.360 nan 0.000 0.467 134 G N 1.793 110.607 108.800 0.024 0.000 2.459 134 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 134 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 134 G C 1.564 176.135 174.900 -0.549 0.000 1.183 134 G CA 0.752 45.602 45.100 -0.417 0.000 0.776 134 G HN 0.212 nan 8.290 nan 0.000 0.552 135 N N 0.590 119.244 118.700 -0.077 0.000 2.120 135 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 135 N C 1.933 177.389 175.510 -0.090 0.000 1.024 135 N CA 0.589 53.618 53.050 -0.035 0.000 0.852 135 N CB -0.316 38.257 38.487 0.144 0.000 1.003 135 N HN 0.271 nan 8.380 nan 0.000 0.424 136 L N 0.602 121.786 121.223 -0.065 0.000 2.747 136 L HA 0.049 4.389 4.340 -0.000 0.000 0.248 136 L C 0.212 177.022 176.870 -0.099 0.000 1.191 136 L CA 0.325 55.128 54.840 -0.062 0.000 1.003 136 L CB -0.360 41.679 42.059 -0.033 0.000 1.235 136 L HN 0.044 nan 8.230 nan 0.000 0.426 137 N N -0.705 117.898 118.700 -0.162 0.000 1.997 137 N HA 0.115 4.855 4.740 -0.000 0.000 0.225 137 N C 0.851 176.235 175.510 -0.209 0.000 1.383 137 N CA 0.499 53.445 53.050 -0.173 0.000 0.770 137 N CB 1.094 39.458 38.487 -0.205 0.000 1.178 137 N HN 0.134 nan 8.380 nan 0.000 0.515 138 G N 1.312 109.983 108.800 -0.215 0.000 2.341 138 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.292 138 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.292 138 G C 0.570 175.311 174.900 -0.265 0.000 1.021 138 G CA 0.773 45.757 45.100 -0.193 0.000 0.905 138 G HN 0.515 nan 8.290 nan 0.000 0.508 139 E N -1.930 117.951 120.200 -0.532 0.000 2.435 139 E HA 0.241 4.591 4.350 -0.000 0.000 0.195 139 E C 0.747 177.168 176.600 -0.299 0.000 1.029 139 E CA 0.847 56.909 56.400 -0.564 0.000 0.865 139 E CB 0.183 29.279 29.700 -1.007 0.000 0.833 139 E HN 0.908 nan 8.360 nan 0.000 0.510 140 W N -1.968 119.336 121.300 0.006 0.000 3.002 140 W HA 0.396 5.056 4.660 -0.000 0.000 0.346 140 W C -1.390 175.122 176.519 -0.012 0.000 1.158 140 W CA -0.981 56.359 57.345 -0.009 0.000 1.150 140 W CB 0.321 29.776 29.460 -0.009 0.000 1.446 140 W HN -0.445 nan 8.180 nan 0.000 0.564 141 S N 1.580 117.461 115.700 0.302 0.000 2.601 141 S HA 0.638 5.108 4.470 -0.000 0.000 0.312 141 S C -0.837 173.838 174.600 0.126 0.000 1.107 141 S CA -0.535 57.774 58.200 0.180 0.000 1.129 141 S CB -0.283 62.965 63.200 0.081 0.000 0.982 141 S HN 0.358 nan 8.310 nan 0.000 0.469 142 I N 3.954 124.611 120.570 0.145 0.000 2.382 142 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 142 I C 0.969 177.086 176.117 -0.000 0.000 1.007 142 I CA -0.517 60.780 61.300 -0.005 0.000 1.142 142 I CB 1.418 39.341 38.000 -0.128 0.000 1.289 142 I HN 0.570 nan 8.210 nan 0.000 0.453 143 N N 3.802 122.486 118.700 -0.026 0.000 2.022 143 N HA -0.143 4.597 4.740 -0.000 0.000 0.194 143 N C -0.132 175.369 175.510 -0.015 0.000 1.057 143 N CA 1.044 54.086 53.050 -0.014 0.000 0.849 143 N CB 0.062 38.535 38.487 -0.023 0.000 1.044 143 N HN 0.654 nan 8.380 nan 0.000 0.424 144 D N 1.127 121.501 120.400 -0.043 0.000 2.441 144 D HA 0.095 4.735 4.640 -0.000 0.000 0.221 144 D C 0.592 176.855 176.300 -0.062 0.000 1.156 144 D CA -0.223 53.755 54.000 -0.038 0.000 0.896 144 D CB 1.278 42.049 40.800 -0.048 0.000 1.028 144 D HN -0.055 nan 8.370 nan 0.000 0.509 145 V N 2.911 122.825 119.914 -0.001 0.000 2.535 145 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 145 V C 1.630 177.772 176.094 0.080 0.000 1.045 145 V CA 1.195 63.505 62.300 0.017 0.000 1.058 145 V CB -0.644 31.248 31.823 0.115 0.000 0.689 145 V HN 0.400 nan 8.190 nan 0.000 0.461 146 N N 1.002 119.760 118.700 0.097 0.000 2.244 146 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 146 N C 1.845 177.347 175.510 -0.013 0.000 1.016 146 N CA 1.349 54.425 53.050 0.044 0.000 0.866 146 N CB -0.420 38.058 38.487 -0.015 0.000 0.980 146 N HN 0.455 nan 8.380 nan 0.000 0.430 147 A N 0.394 123.191 122.820 -0.038 0.000 1.877 147 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 147 A C 2.293 179.821 177.584 -0.093 0.000 1.186 147 A CA 1.356 53.357 52.037 -0.059 0.000 0.620 147 A CB -0.847 18.116 19.000 -0.061 0.000 0.822 147 A HN 0.111 nan 8.150 nan 0.000 0.443 148 V N 0.004 119.814 119.914 -0.174 0.000 2.358 148 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 148 V C 2.741 178.688 176.094 -0.245 0.000 1.047 148 V CA 2.194 64.324 62.300 -0.283 0.000 1.035 148 V CB -0.819 30.630 31.823 -0.623 0.000 0.658 148 V HN 0.556 nan 8.190 nan 0.000 0.452 149 S N -0.508 115.101 115.700 -0.152 0.000 2.383 149 S HA -0.256 4.214 4.470 -0.000 0.000 0.229 149 S C 1.999 176.557 174.600 -0.070 0.000 1.030 149 S CA 1.747 59.993 58.200 0.076 0.000 1.002 149 S CB -0.234 63.110 63.200 0.240 0.000 0.829 149 S HN 0.552 nan 8.310 nan 0.000 0.467 150 K N 0.827 121.181 120.400 -0.078 0.000 2.044 150 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 150 K C 1.961 178.486 176.600 -0.124 0.000 1.049 150 K CA 0.794 57.022 56.287 -0.099 0.000 0.945 150 K CB -0.203 32.263 32.500 -0.057 0.000 0.724 150 K HN 0.250 nan 8.250 nan 0.000 0.440 151 I N 0.971 121.489 120.570 -0.087 0.000 2.194 151 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 151 I C 2.361 178.396 176.117 -0.137 0.000 1.093 151 I CA 1.285 62.554 61.300 -0.051 0.000 1.355 151 I CB -0.413 37.614 38.000 0.045 0.000 1.046 151 I HN 0.229 nan 8.210 nan 0.000 0.413 152 A N 0.934 123.611 122.820 -0.239 0.000 1.834 152 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 152 A C 2.600 179.800 177.584 -0.640 0.000 1.203 152 A CA 2.227 53.969 52.037 -0.491 0.000 0.621 152 A CB -1.280 17.430 19.000 -0.483 0.000 0.841 152 A HN 0.415 nan 8.150 nan 0.000 0.446 153 A N 0.112 122.396 122.820 -0.893 0.000 1.915 153 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 153 A C 1.906 179.444 177.584 -0.075 0.000 1.198 153 A CA 2.320 54.054 52.037 -0.505 0.000 0.647 153 A CB -1.196 17.480 19.000 -0.539 0.000 0.825 153 A HN 0.770 nan 8.150 nan 0.000 0.456 154 N N -0.358 118.283 118.700 -0.098 0.000 2.188 154 N HA 0.042 4.782 4.740 -0.000 0.000 0.184 154 N C 1.971 177.457 175.510 -0.041 0.000 1.018 154 N CA 0.968 54.020 53.050 0.003 0.000 0.858 154 N CB -0.256 38.221 38.487 -0.017 0.000 0.989 154 N HN 0.522 nan 8.380 nan 0.000 0.426 155 A N 0.807 123.536 122.820 -0.153 0.000 1.877 155 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 155 A C 2.387 179.745 177.584 -0.377 0.000 1.186 155 A CA 1.169 53.041 52.037 -0.276 0.000 0.620 155 A CB -0.847 17.946 19.000 -0.345 0.000 0.822 155 A HN 0.085 nan 8.150 nan 0.000 0.443 156 V N 1.066 120.784 119.914 -0.326 0.000 2.295 156 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 156 V C 2.490 178.573 176.094 -0.019 0.000 1.049 156 V CA 2.249 64.415 62.300 -0.223 0.000 1.024 156 V CB -1.058 30.775 31.823 0.016 0.000 0.648 156 V HN 0.685 nan 8.190 nan 0.000 0.447 157 N N 0.916 119.718 118.700 0.170 0.000 2.205 157 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 157 N C 1.804 177.402 175.510 0.146 0.000 1.015 157 N CA 1.630 54.839 53.050 0.264 0.000 0.862 157 N CB -0.447 38.243 38.487 0.339 0.000 0.986 157 N HN 0.465 nan 8.380 nan 0.000 0.429 158 G N 0.347 109.230 108.800 0.139 0.000 2.402 158 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 158 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 158 G C 1.729 176.792 174.900 0.272 0.000 1.162 158 G CA 0.567 45.862 45.100 0.325 0.000 0.777 158 G HN 0.345 nan 8.290 nan 0.000 0.539 159 I N 0.330 120.905 120.570 0.008 0.000 2.179 159 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 159 I C 2.810 178.920 176.117 -0.011 0.000 1.088 159 I CA 0.476 61.755 61.300 -0.035 0.000 1.357 159 I CB -0.256 37.631 38.000 -0.188 0.000 1.051 159 I HN 0.016 nan 8.210 nan 0.000 0.409 160 V N 0.469 120.353 119.914 -0.049 0.000 2.255 160 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 160 V C 2.619 178.665 176.094 -0.081 0.000 1.051 160 V CA 2.633 64.881 62.300 -0.087 0.000 1.018 160 V CB -1.040 30.703 31.823 -0.134 0.000 0.641 160 V HN 0.656 nan 8.190 nan 0.000 0.445 161 T N -2.068 112.402 114.554 -0.140 0.000 3.088 161 T HA -0.001 4.349 4.350 -0.000 0.000 0.259 161 T C 0.864 175.262 174.700 -0.503 0.000 1.122 161 T CA 0.622 62.501 62.100 -0.368 0.000 1.095 161 T CB -0.346 68.182 68.868 -0.567 0.000 0.930 161 T HN 0.390 nan 8.240 nan 0.000 0.508 162 F N 2.156 122.097 119.950 -0.015 0.000 2.772 162 F HA 0.352 4.879 4.527 -0.000 0.000 0.302 162 F C 1.115 176.914 175.800 -0.002 0.000 1.136 162 F CA -0.561 57.434 58.000 -0.009 0.000 1.322 162 F CB 0.592 39.577 39.000 -0.024 0.000 0.967 162 F HN 0.288 nan 8.300 nan 0.000 0.513 163 T N -5.885 108.733 114.554 0.107 0.000 3.567 163 T HA 0.057 4.407 4.350 -0.000 0.000 0.314 163 T C 0.958 175.686 174.700 0.046 0.000 0.942 163 T CA -0.142 61.999 62.100 0.067 0.000 0.997 163 T CB -0.788 68.106 68.868 0.044 0.000 1.205 163 T HN 0.182 nan 8.240 nan 0.000 0.518 164 H N 2.775 121.816 119.070 -0.049 0.000 2.489 164 H HA -0.054 4.502 4.556 -0.000 0.000 0.293 164 H C 2.013 177.316 175.328 -0.042 0.000 1.066 164 H CA 2.134 58.144 56.048 -0.063 0.000 1.305 164 H CB 0.102 29.811 29.762 -0.088 0.000 1.386 164 H HN 0.728 nan 8.280 nan 0.000 0.551 165 E N 0.517 120.680 120.200 -0.061 0.000 2.086 165 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 165 E C 0.886 177.417 176.600 -0.115 0.000 1.012 165 E CA 1.302 57.654 56.400 -0.081 0.000 0.812 165 E CB -0.322 29.372 29.700 -0.012 0.000 0.743 165 E HN 0.770 nan 8.360 nan 0.000 0.453 166 Q N 1.317 121.064 119.800 -0.088 0.000 2.239 166 Q HA 0.167 4.507 4.340 -0.000 0.000 0.193 166 Q C -0.231 175.719 176.000 -0.083 0.000 1.004 166 Q CA -0.816 54.943 55.803 -0.072 0.000 1.040 166 Q CB 0.209 28.926 28.738 -0.035 0.000 1.149 166 Q HN 0.115 nan 8.270 nan 0.000 0.535 167 N N -0.033 118.634 118.700 -0.054 0.000 2.365 167 N HA -0.105 4.635 4.740 -0.000 0.000 0.265 167 N C 0.600 176.086 175.510 -0.039 0.000 1.288 167 N CA -0.166 52.858 53.050 -0.044 0.000 0.869 167 N CB 0.409 38.880 38.487 -0.026 0.000 1.071 167 N HN 0.690 nan 8.380 nan 0.000 0.480 168 I N 4.244 124.787 120.570 -0.044 0.000 2.567 168 I HA -0.277 3.893 4.170 -0.000 0.000 0.257 168 I C 1.357 177.463 176.117 -0.018 0.000 1.184 168 I CA 1.063 62.342 61.300 -0.035 0.000 1.451 168 I CB -0.099 37.878 38.000 -0.038 0.000 1.089 168 I HN 0.649 nan 8.210 nan 0.000 0.441 169 N N 0.621 119.314 118.700 -0.011 0.000 2.188 169 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 169 N C 1.800 177.315 175.510 0.009 0.000 1.018 169 N CA 0.943 53.993 53.050 0.001 0.000 0.858 169 N CB -0.370 38.119 38.487 0.003 0.000 0.989 169 N HN 0.392 nan 8.380 nan 0.000 0.426 170 E N 1.520 121.723 120.200 0.004 0.000 2.072 170 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 170 E C 1.903 178.513 176.600 0.016 0.000 0.985 170 E CA 0.670 57.078 56.400 0.013 0.000 0.801 170 E CB 0.023 29.727 29.700 0.007 0.000 0.750 170 E HN 0.294 nan 8.360 nan 0.000 0.452 171 R N 0.144 120.646 120.500 0.003 0.000 2.096 171 R HA -0.130 4.210 4.340 -0.000 0.000 0.240 171 R C 2.571 178.878 176.300 0.011 0.000 1.139 171 R CA 1.705 57.805 56.100 0.000 0.000 0.952 171 R CB -0.417 29.872 30.300 -0.019 0.000 0.854 171 R HN 0.225 nan 8.270 nan 0.000 0.436 172 I N 0.565 121.142 120.570 0.012 0.000 2.493 172 I HA -0.238 3.931 4.170 -0.000 0.000 0.254 172 I C 2.561 178.714 176.117 0.060 0.000 1.160 172 I CA 1.017 62.335 61.300 0.031 0.000 1.445 172 I CB -0.201 37.815 38.000 0.026 0.000 1.086 172 I HN 0.162 nan 8.210 nan 0.000 0.433 173 K N 1.256 121.688 120.400 0.053 0.000 2.001 173 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 173 K C 2.187 178.841 176.600 0.090 0.000 1.048 173 K CA 1.376 57.704 56.287 0.069 0.000 0.932 173 K CB -0.084 32.448 32.500 0.052 0.000 0.715 173 K HN 0.261 nan 8.250 nan 0.000 0.437 174 L N 0.431 121.701 121.223 0.078 0.000 2.046 174 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 174 L C 2.714 179.668 176.870 0.139 0.000 1.077 174 L CA 0.943 55.841 54.840 0.097 0.000 0.747 174 L CB -0.394 41.706 42.059 0.068 0.000 0.896 174 L HN 0.254 nan 8.230 nan 0.000 0.432 175 M N 0.517 120.183 119.600 0.110 0.000 2.108 175 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 175 M C 1.776 178.199 176.300 0.204 0.000 1.066 175 M CA 1.970 57.355 55.300 0.141 0.000 1.107 175 M CB -0.687 31.947 32.600 0.058 0.000 1.356 175 M HN 0.185 nan 8.290 nan 0.000 0.406 176 N N -0.827 117.986 118.700 0.188 0.000 2.188 176 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 176 N C 1.661 177.321 175.510 0.250 0.000 1.018 176 N CA 0.827 54.038 53.050 0.268 0.000 0.858 176 N CB -0.131 38.517 38.487 0.268 0.000 0.989 176 N HN 0.158 nan 8.380 nan 0.000 0.426 177 K N 1.168 121.686 120.400 0.197 0.000 2.057 177 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 177 K C 1.770 178.447 176.600 0.128 0.000 1.050 177 K CA 1.003 57.388 56.287 0.162 0.000 0.935 177 K CB -0.591 31.993 32.500 0.141 0.000 0.715 177 K HN 0.154 nan 8.250 nan 0.000 0.439 178 F N 1.661 121.653 119.950 0.069 0.000 2.069 178 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 178 F C 2.074 177.926 175.800 0.087 0.000 1.113 178 F CA 2.079 60.116 58.000 0.063 0.000 1.214 178 F CB -0.675 38.332 39.000 0.013 0.000 0.978 178 F HN -0.025 nan 8.300 nan 0.000 0.474 179 S N 0.279 115.834 115.700 -0.242 0.000 2.370 179 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 179 S C 1.998 176.375 174.600 -0.372 0.000 1.033 179 S CA 1.370 59.354 58.200 -0.361 0.000 1.011 179 S CB -0.653 62.264 63.200 -0.471 0.000 0.852 179 S HN 0.627 nan 8.310 nan 0.000 0.457 180 Q N 0.967 120.628 119.800 -0.232 0.000 2.002 180 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 180 Q C 2.165 178.151 176.000 -0.024 0.000 0.988 180 Q CA 1.546 57.360 55.803 0.018 0.000 0.843 180 Q CB -0.320 28.559 28.738 0.234 0.000 0.908 180 Q HN 0.523 nan 8.270 nan 0.000 0.420 181 I N 0.314 120.853 120.570 -0.051 0.000 2.118 181 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 181 I C 2.321 178.379 176.117 -0.099 0.000 1.070 181 I CA 1.409 62.678 61.300 -0.052 0.000 1.327 181 I CB -0.521 37.462 38.000 -0.027 0.000 1.034 181 I HN 0.252 nan 8.210 nan 0.000 0.405 182 F N 1.669 121.375 119.950 -0.407 0.000 2.010 182 F HA -0.254 4.273 4.527 -0.000 0.000 0.296 182 F C 2.396 178.022 175.800 -0.290 0.000 1.146 182 F CA 1.790 59.554 58.000 -0.394 0.000 1.181 182 F CB -0.568 38.072 39.000 -0.599 0.000 0.965 182 F HN -0.142 nan 8.300 nan 0.000 0.480 183 L N 0.032 121.166 121.223 -0.149 0.000 2.103 183 L HA -0.340 4.000 4.340 -0.000 0.000 0.215 183 L C 2.116 178.884 176.870 -0.170 0.000 1.080 183 L CA 1.651 56.348 54.840 -0.237 0.000 0.764 183 L CB -0.930 41.091 42.059 -0.064 0.000 0.890 183 L HN 0.282 nan 8.230 nan 0.000 0.435 184 N N 0.176 118.810 118.700 -0.109 0.000 2.006 184 N HA -0.153 4.587 4.740 -0.000 0.000 0.196 184 N C 1.828 177.247 175.510 -0.152 0.000 1.070 184 N CA 1.737 54.742 53.050 -0.074 0.000 0.859 184 N CB -0.779 37.685 38.487 -0.037 0.000 1.060 184 N HN 0.245 nan 8.380 nan 0.000 0.424 185 G N 0.839 109.520 108.800 -0.199 0.000 2.717 185 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.224 185 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.224 185 G C 0.795 175.513 174.900 -0.303 0.000 1.088 185 G CA 0.702 45.659 45.100 -0.240 0.000 0.734 185 G HN 0.362 nan 8.290 nan 0.000 0.616 186 L N 1.085 122.062 121.223 -0.410 0.000 3.163 186 L HA 0.252 4.592 4.340 -0.000 0.000 0.261 186 L C 0.386 177.139 176.870 -0.195 0.000 1.313 186 L CA -0.142 54.451 54.840 -0.412 0.000 1.111 186 L CB -0.801 40.903 42.059 -0.593 0.000 1.511 186 L HN 0.226 nan 8.230 nan 0.000 0.419 187 S N 0.000 115.624 115.700 -0.127 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 187 S CB 0.000 63.224 63.200 0.039 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517