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 3mi0_1_A DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.608 174.600 0.013 0.000 1.055 8 S CA 0.000 58.206 58.200 0.010 0.000 1.107 8 S CB 0.000 63.207 63.200 0.012 0.000 0.593 9 P HA -0.254 nan 4.420 nan 0.000 0.219 9 P C 1.468 178.786 177.300 0.030 0.000 1.158 9 P CA 2.030 65.141 63.100 0.018 0.000 0.895 9 P CB 0.134 31.845 31.700 0.019 0.000 0.792 10 E N -0.878 119.340 120.200 0.031 0.000 2.153 10 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 10 E C 2.104 178.730 176.600 0.043 0.000 0.988 10 E CA 0.965 57.389 56.400 0.040 0.000 0.811 10 E CB -0.220 29.500 29.700 0.033 0.000 0.746 10 E HN 0.044 nan 8.360 nan 0.000 0.466 11 Q N 0.846 120.665 119.800 0.031 0.000 2.016 11 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 11 Q C 1.970 177.987 176.000 0.029 0.000 0.978 11 Q CA 2.141 57.961 55.803 0.029 0.000 0.833 11 Q CB -0.744 28.005 28.738 0.018 0.000 0.895 11 Q HN 0.335 nan 8.270 nan 0.000 0.427 12 A N 0.816 123.646 122.820 0.017 0.000 1.881 12 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 12 A C 2.054 179.645 177.584 0.012 0.000 1.215 12 A CA 2.664 54.700 52.037 -0.002 0.000 0.648 12 A CB -0.865 18.127 19.000 -0.013 0.000 0.832 12 A HN 0.497 nan 8.150 nan 0.000 0.455 13 M N -1.197 118.439 119.600 0.060 0.000 2.088 13 M HA -0.196 4.284 4.480 -0.000 0.000 0.256 13 M C 2.268 178.680 176.300 0.186 0.000 1.071 13 M CA 2.223 57.618 55.300 0.158 0.000 1.097 13 M CB -1.372 31.334 32.600 0.177 0.000 1.315 13 M HN 0.583 nan 8.290 nan 0.000 0.406 14 R N -0.077 120.496 120.500 0.121 0.000 2.092 14 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 14 R C 2.091 178.441 176.300 0.084 0.000 1.119 14 R CA 1.050 57.217 56.100 0.111 0.000 0.970 14 R CB 0.109 30.453 30.300 0.074 0.000 0.864 14 R HN 0.299 nan 8.270 nan 0.000 0.440 15 E N 0.811 121.040 120.200 0.048 0.000 2.013 15 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 15 E C 2.068 178.675 176.600 0.012 0.000 1.018 15 E CA 1.522 57.933 56.400 0.018 0.000 0.834 15 E CB -0.278 29.419 29.700 -0.005 0.000 0.770 15 E HN 0.357 nan 8.360 nan 0.000 0.459 16 R N 0.380 120.871 120.500 -0.015 0.000 2.094 16 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 16 R C 2.657 178.998 176.300 0.069 0.000 1.137 16 R CA 1.660 57.719 56.100 -0.067 0.000 0.943 16 R CB -0.720 29.388 30.300 -0.320 0.000 0.850 16 R HN 0.068 nan 8.270 nan 0.000 0.433 17 S N 0.375 116.238 115.700 0.272 0.000 2.365 17 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 17 S C 1.856 176.487 174.600 0.052 0.000 1.039 17 S CA 1.372 59.793 58.200 0.368 0.000 1.033 17 S CB -0.120 63.346 63.200 0.444 0.000 0.887 17 S HN 0.245 nan 8.310 nan 0.000 0.447 18 E N 0.945 121.177 120.200 0.054 0.000 2.051 18 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 18 E C 2.139 178.712 176.600 -0.045 0.000 0.991 18 E CA 0.870 57.275 56.400 0.007 0.000 0.799 18 E CB -0.730 28.983 29.700 0.023 0.000 0.748 18 E HN 0.556 nan 8.360 nan 0.000 0.449 19 L N 0.357 121.553 121.223 -0.044 0.000 2.043 19 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 19 L C 2.232 179.041 176.870 -0.102 0.000 1.075 19 L CA 1.803 56.609 54.840 -0.056 0.000 0.752 19 L CB -0.220 41.812 42.059 -0.045 0.000 0.891 19 L HN 0.081 nan 8.230 nan 0.000 0.432 20 A N -0.410 122.291 122.820 -0.198 0.000 1.872 20 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 20 A C 2.414 179.782 177.584 -0.360 0.000 1.187 20 A CA 1.455 53.281 52.037 -0.351 0.000 0.614 20 A CB -0.614 17.927 19.000 -0.766 0.000 0.826 20 A HN 0.463 nan 8.150 nan 0.000 0.442 21 R N 0.014 120.287 120.500 -0.377 0.000 2.091 21 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 21 R C 2.097 178.363 176.300 -0.058 0.000 1.136 21 R CA 1.855 57.867 56.100 -0.147 0.000 0.959 21 R CB -0.230 30.055 30.300 -0.025 0.000 0.856 21 R HN 0.518 nan 8.270 nan 0.000 0.437 22 K N -0.849 119.517 120.400 -0.056 0.000 2.002 22 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 22 K C 2.092 178.682 176.600 -0.016 0.000 1.048 22 K CA 1.469 57.742 56.287 -0.023 0.000 0.930 22 K CB -0.414 32.074 32.500 -0.020 0.000 0.714 22 K HN 0.355 nan 8.250 nan 0.000 0.438 23 G N 1.531 110.315 108.800 -0.028 0.000 2.442 23 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 23 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 23 G C 1.512 176.422 174.900 0.016 0.000 1.141 23 G CA 0.886 45.982 45.100 -0.007 0.000 0.763 23 G HN 0.165 nan 8.290 nan 0.000 0.554 24 I N 1.192 121.769 120.570 0.012 0.000 2.233 24 I HA -0.077 4.093 4.170 -0.000 0.000 0.243 24 I C 3.302 179.443 176.117 0.040 0.000 1.093 24 I CA 0.805 62.131 61.300 0.044 0.000 1.380 24 I CB -0.342 37.694 38.000 0.061 0.000 1.067 24 I HN 0.221 nan 8.210 nan 0.000 0.413 25 A N 1.080 123.917 122.820 0.029 0.000 1.917 25 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 25 A C 2.353 179.953 177.584 0.027 0.000 1.182 25 A CA 1.975 54.029 52.037 0.029 0.000 0.633 25 A CB -0.741 18.273 19.000 0.022 0.000 0.819 25 A HN 0.413 nan 8.150 nan 0.000 0.448 26 R N -0.589 119.925 120.500 0.024 0.000 2.328 26 R HA 0.302 4.642 4.340 -0.000 0.000 0.200 26 R C 0.389 176.709 176.300 0.033 0.000 0.983 26 R CA 0.563 56.677 56.100 0.024 0.000 1.062 26 R CB -0.357 29.953 30.300 0.017 0.000 0.956 26 R HN 0.503 nan 8.270 nan 0.000 0.479 27 A N 0.487 123.333 122.820 0.043 0.000 2.313 27 A HA 0.470 4.790 4.320 -0.000 0.000 0.323 27 A C -0.710 176.906 177.584 0.054 0.000 1.133 27 A CA -0.925 51.147 52.037 0.059 0.000 0.847 27 A CB 0.853 19.906 19.000 0.087 0.000 1.308 27 A HN 0.110 nan 8.150 nan 0.000 0.475 28 K N 0.599 121.037 120.400 0.063 0.000 2.344 28 K HA 0.232 4.552 4.320 -0.000 0.000 0.260 28 K C 0.048 176.673 176.600 0.042 0.000 0.988 28 K CA 0.336 56.654 56.287 0.052 0.000 0.909 28 K CB 0.202 32.739 32.500 0.062 0.000 0.968 28 K HN 0.576 nan 8.250 nan 0.000 0.505 29 S N 0.008 115.726 115.700 0.030 0.000 2.593 29 S HA 0.601 5.071 4.470 -0.000 0.000 0.297 29 S C -0.542 174.069 174.600 0.019 0.000 1.112 29 S CA -0.882 57.331 58.200 0.021 0.000 1.043 29 S CB 1.599 64.809 63.200 0.017 0.000 1.054 29 S HN 0.292 nan 8.310 nan 0.000 0.516 30 V N 1.862 121.784 119.914 0.013 0.000 2.925 30 V HA 0.756 4.875 4.120 -0.000 0.000 0.311 30 V C -0.678 175.440 176.094 0.041 0.000 1.104 30 V CA -0.873 61.442 62.300 0.025 0.000 0.954 30 V CB 1.723 33.544 31.823 -0.004 0.000 1.022 30 V HN 0.781 nan 8.190 nan 0.000 0.427 31 V N 0.163 120.116 119.914 0.065 0.000 2.876 31 V HA 1.072 5.192 4.120 -0.000 0.000 0.312 31 V C -0.361 175.787 176.094 0.091 0.000 1.085 31 V CA -0.756 61.582 62.300 0.065 0.000 0.945 31 V CB 1.796 33.628 31.823 0.015 0.000 1.017 31 V HN 1.526 nan 8.190 nan 0.000 0.428 32 A N 4.728 127.588 122.820 0.068 0.000 2.374 32 A HA 0.974 5.294 4.320 -0.000 0.000 0.305 32 A C -1.129 176.450 177.584 -0.008 0.000 1.053 32 A CA -0.613 51.383 52.037 -0.069 0.000 0.726 32 A CB 1.458 20.400 19.000 -0.097 0.000 1.229 32 A HN 2.035 nan 8.150 nan 0.000 0.431 33 L N -0.235 120.972 121.223 -0.027 0.000 2.434 33 L HA 0.953 5.293 4.340 -0.000 0.000 0.260 33 L C 0.010 176.975 176.870 0.157 0.000 0.983 33 L CA -1.100 53.822 54.840 0.137 0.000 0.820 33 L CB 1.004 43.214 42.059 0.251 0.000 1.361 33 L HN 0.922 nan 8.230 nan 0.000 0.410 34 A N 1.682 124.638 122.820 0.226 0.000 2.401 34 A HA 0.663 4.983 4.320 -0.000 0.000 0.259 34 A C -0.722 177.069 177.584 0.344 0.000 1.103 34 A CA 0.142 52.309 52.037 0.217 0.000 0.789 34 A CB -0.157 18.949 19.000 0.177 0.000 1.035 34 A HN 1.153 nan 8.150 nan 0.000 0.491 35 Y N -1.440 118.903 120.300 0.071 0.000 2.715 35 Y HA 0.638 5.188 4.550 -0.000 0.000 0.331 35 Y C 1.013 176.923 175.900 0.018 0.000 1.197 35 Y CA -0.422 57.699 58.100 0.035 0.000 1.079 35 Y CB 0.784 39.248 38.460 0.007 0.000 1.298 35 Y HN 0.701 nan 8.280 nan 0.000 0.477 36 A N 0.940 123.738 122.820 -0.036 0.000 1.903 36 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 36 A C 1.900 179.233 177.584 -0.419 0.000 1.191 36 A CA 2.358 54.303 52.037 -0.153 0.000 0.638 36 A CB -1.740 17.268 19.000 0.014 0.000 0.823 36 A HN 1.290 nan 8.150 nan 0.000 0.451 37 G N -2.583 105.671 108.800 -0.909 0.000 2.985 37 G HA2 0.444 4.404 3.960 -0.000 0.000 0.209 37 G HA3 0.444 4.404 3.960 -0.000 0.000 0.209 37 G C 0.788 175.240 174.900 -0.747 0.000 1.165 37 G CA 0.814 45.489 45.100 -0.708 0.000 0.776 37 G HN 1.521 nan 8.290 nan 0.000 0.541 38 G N -1.349 106.883 108.800 -0.947 0.000 2.013 38 G HA2 0.121 4.081 3.960 -0.000 0.000 0.076 38 G HA3 0.121 4.081 3.960 -0.000 0.000 0.076 38 G C -1.247 173.507 174.900 -0.245 0.000 1.053 38 G CA 0.029 44.885 45.100 -0.406 0.000 1.230 38 G HN 0.656 nan 8.290 nan 0.000 0.431 39 V N 0.921 120.844 119.914 0.014 0.000 2.789 39 V HA 0.759 4.879 4.120 -0.000 0.000 0.311 39 V C -0.882 175.268 176.094 0.094 0.000 1.073 39 V CA -0.575 61.755 62.300 0.050 0.000 0.921 39 V CB 1.713 33.447 31.823 -0.149 0.000 1.009 39 V HN 1.008 nan 8.190 nan 0.000 0.426 40 L N 4.309 125.519 121.223 -0.022 0.000 2.322 40 L HA 0.741 5.081 4.340 -0.000 0.000 0.281 40 L C -1.421 175.284 176.870 -0.276 0.000 1.014 40 L CA 0.109 54.876 54.840 -0.121 0.000 0.815 40 L CB 1.352 43.298 42.059 -0.189 0.000 1.247 40 L HN 0.458 nan 8.230 nan 0.000 0.421 41 F N 4.696 124.671 119.950 0.041 0.000 2.467 41 F HA 0.681 5.208 4.527 -0.000 0.000 0.336 41 F C -0.363 175.446 175.800 0.015 0.000 1.123 41 F CA -0.663 57.365 58.000 0.047 0.000 0.964 41 F CB 2.060 41.114 39.000 0.089 0.000 1.136 41 F HN 0.125 nan 8.300 nan 0.000 0.447 42 V N 3.050 123.075 119.914 0.185 0.000 2.569 42 V HA 0.859 4.979 4.120 -0.000 0.000 0.301 42 V C -0.619 175.529 176.094 0.090 0.000 1.044 42 V CA -0.799 61.561 62.300 0.100 0.000 0.874 42 V CB 1.525 33.369 31.823 0.035 0.000 1.002 42 V HN 0.888 nan 8.190 nan 0.000 0.424 43 A N 3.073 125.940 122.820 0.078 0.000 2.435 43 A HA 0.768 5.088 4.320 -0.000 0.000 0.304 43 A C -0.486 177.127 177.584 0.049 0.000 1.064 43 A CA -0.657 51.416 52.037 0.059 0.000 0.727 43 A CB 1.546 20.582 19.000 0.059 0.000 1.284 43 A HN 0.816 nan 8.150 nan 0.000 0.415 44 E N 1.253 121.477 120.200 0.041 0.000 2.104 44 E HA 0.228 4.578 4.350 -0.000 0.000 0.278 44 E C -0.960 175.669 176.600 0.048 0.000 1.127 44 E CA -0.061 56.360 56.400 0.036 0.000 0.897 44 E CB 0.164 29.881 29.700 0.030 0.000 1.043 44 E HN 0.496 nan 8.360 nan 0.000 0.410 45 N N 6.051 124.779 118.700 0.047 0.000 2.571 45 N HA 0.191 4.931 4.740 -0.000 0.000 0.286 45 N C -2.216 173.316 175.510 0.037 0.000 1.138 45 N CA -1.638 51.444 53.050 0.054 0.000 0.859 45 N CB 1.647 40.180 38.487 0.077 0.000 1.414 45 N HN 0.192 nan 8.380 nan 0.000 0.529 46 P HA -0.071 nan 4.420 nan 0.000 0.216 46 P C 0.527 177.830 177.300 0.006 0.000 1.153 46 P CA 0.507 63.615 63.100 0.012 0.000 0.844 46 P CB 0.168 31.872 31.700 0.006 0.000 0.787 47 S N 0.134 115.832 115.700 -0.002 0.000 2.559 47 S HA -0.026 4.444 4.470 -0.000 0.000 0.282 47 S C 1.506 176.106 174.600 0.000 0.000 1.336 47 S CA -0.143 58.046 58.200 -0.018 0.000 1.037 47 S CB 0.371 63.538 63.200 -0.056 0.000 0.853 47 S HN 0.215 nan 8.310 nan 0.000 0.523 48 R N 1.585 122.082 120.500 -0.005 0.000 2.279 48 R HA 0.287 4.627 4.340 -0.000 0.000 0.195 48 R C 1.732 178.040 176.300 0.015 0.000 0.905 48 R CA 0.451 56.557 56.100 0.010 0.000 1.044 48 R CB -0.332 29.972 30.300 0.006 0.000 1.056 48 R HN 0.455 nan 8.270 nan 0.000 0.535 49 S N 1.154 116.849 115.700 -0.008 0.000 2.506 49 S HA 0.281 4.751 4.470 -0.000 0.000 0.230 49 S C 0.585 175.184 174.600 -0.003 0.000 1.066 49 S CA -0.165 58.032 58.200 -0.004 0.000 0.940 49 S CB 0.193 63.376 63.200 -0.028 0.000 0.818 49 S HN 0.085 nan 8.310 nan 0.000 0.518 50 L N 2.972 124.147 121.223 -0.080 0.000 2.313 50 L HA 0.360 4.700 4.340 -0.000 0.000 0.282 50 L C -0.104 176.832 176.870 0.110 0.000 1.092 50 L CA -0.153 54.598 54.840 -0.148 0.000 0.831 50 L CB 0.330 42.028 42.059 -0.603 0.000 1.159 50 L HN 0.181 nan 8.230 nan 0.000 0.442 51 Q N 2.885 122.889 119.800 0.340 0.000 2.266 51 Q HA 0.362 4.702 4.340 -0.000 0.000 0.261 51 Q C -0.182 176.118 176.000 0.501 0.000 0.985 51 Q CA -0.769 55.241 55.803 0.344 0.000 0.873 51 Q CB 2.485 31.374 28.738 0.252 0.000 1.306 51 Q HN 0.498 nan 8.270 nan 0.000 0.447 52 K N 0.752 121.348 120.400 0.327 0.000 2.373 52 K HA 0.335 4.655 4.320 -0.000 0.000 0.200 52 K C 0.050 176.677 176.600 0.045 0.000 1.054 52 K CA 0.278 56.669 56.287 0.174 0.000 1.065 52 K CB 0.863 33.385 32.500 0.036 0.000 0.886 52 K HN 0.450 nan 8.250 nan 0.000 0.546 53 I N 0.646 121.288 120.570 0.120 0.000 2.509 53 I HA 0.238 4.408 4.170 -0.000 0.000 0.293 53 I C -0.600 175.604 176.117 0.145 0.000 1.020 53 I CA -0.769 60.564 61.300 0.056 0.000 1.088 53 I CB 2.120 40.157 38.000 0.061 0.000 1.267 53 I HN -0.124 nan 8.210 nan 0.000 0.430 54 S N 4.137 119.834 115.700 -0.005 0.000 2.570 54 S HA 0.295 4.765 4.470 -0.000 0.000 0.270 54 S C -1.202 172.861 174.600 -0.896 0.000 1.149 54 S CA -0.715 57.254 58.200 -0.385 0.000 0.837 54 S CB 1.852 64.935 63.200 -0.196 0.000 1.124 54 S HN 0.693 nan 8.310 nan 0.000 0.465 55 E N 2.412 121.782 120.200 -1.384 0.000 2.354 55 E HA 0.341 4.691 4.350 -0.000 0.000 0.269 55 E C 0.048 176.459 176.600 -0.315 0.000 1.036 55 E CA -0.352 55.486 56.400 -0.936 0.000 0.876 55 E CB 0.602 29.871 29.700 -0.718 0.000 1.009 55 E HN 0.669 nan 8.360 nan 0.000 0.416 56 L N 3.298 124.483 121.223 -0.064 0.000 2.435 56 L HA 0.257 4.597 4.340 -0.000 0.000 0.195 56 L C 0.092 177.087 176.870 0.208 0.000 1.072 56 L CA 0.040 54.923 54.840 0.071 0.000 0.833 56 L CB 0.371 42.538 42.059 0.180 0.000 1.081 56 L HN 0.608 nan 8.230 nan 0.000 0.485 57 Y N -0.780 119.549 120.300 0.049 0.000 2.840 57 Y HA 0.145 4.695 4.550 -0.000 0.000 0.324 57 Y C 0.478 176.432 175.900 0.090 0.000 1.378 57 Y CA -1.080 57.061 58.100 0.069 0.000 1.077 57 Y CB 0.662 39.176 38.460 0.091 0.000 1.361 57 Y HN -0.077 nan 8.280 nan 0.000 0.459 58 D N 0.353 120.620 120.400 -0.220 0.000 2.154 58 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 58 D C 0.946 177.294 176.300 0.080 0.000 1.003 58 D CA 1.887 55.850 54.000 -0.061 0.000 0.849 58 D CB 0.128 40.917 40.800 -0.018 0.000 0.942 58 D HN 0.312 nan 8.370 nan 0.000 0.446 59 R N -0.231 120.339 120.500 0.118 0.000 2.577 59 R HA 0.283 4.623 4.340 -0.000 0.000 0.344 59 R C -0.432 175.967 176.300 0.165 0.000 1.037 59 R CA -0.166 55.981 56.100 0.078 0.000 1.102 59 R CB 0.745 30.971 30.300 -0.123 0.000 1.313 59 R HN 0.033 nan 8.270 nan 0.000 0.561 60 V N 0.075 120.128 119.914 0.232 0.000 2.495 60 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 60 V C 0.445 176.716 176.094 0.295 0.000 1.031 60 V CA -0.982 61.480 62.300 0.271 0.000 0.871 60 V CB 1.961 33.946 31.823 0.269 0.000 0.988 60 V HN 0.290 nan 8.190 nan 0.000 0.432 61 G N 2.415 111.439 108.800 0.374 0.000 2.511 61 G HA2 0.766 4.726 3.960 -0.000 0.000 0.318 61 G HA3 0.766 4.726 3.960 -0.000 0.000 0.318 61 G C -1.774 173.300 174.900 0.291 0.000 1.210 61 G CA -0.583 44.733 45.100 0.360 0.000 0.969 61 G HN 0.574 nan 8.290 nan 0.000 0.484 62 F N 0.627 120.477 119.950 -0.168 0.000 2.565 62 F HA 0.757 5.284 4.527 -0.000 0.000 0.313 62 F C -0.353 175.199 175.800 -0.414 0.000 1.091 62 F CA -0.726 57.165 58.000 -0.182 0.000 0.915 62 F CB 2.225 41.165 39.000 -0.101 0.000 1.208 62 F HN 0.782 nan 8.300 nan 0.000 0.453 63 A N 3.889 126.181 122.820 -0.880 0.000 2.520 63 A HA 0.948 5.268 4.320 -0.000 0.000 0.298 63 A C -1.801 175.226 177.584 -0.928 0.000 1.051 63 A CA -0.096 51.530 52.037 -0.686 0.000 0.690 63 A CB 1.283 20.116 19.000 -0.277 0.000 1.281 63 A HN 1.609 nan 8.150 nan 0.000 0.402 64 A N 0.360 122.680 122.820 -0.832 0.000 2.566 64 A HA 1.038 5.358 4.320 -0.000 0.000 0.292 64 A C -0.459 176.681 177.584 -0.741 0.000 1.112 64 A CA -0.102 51.408 52.037 -0.878 0.000 0.707 64 A CB 1.455 19.769 19.000 -1.144 0.000 1.302 64 A HN 2.613 nan 8.150 nan 0.000 0.409 65 A N -0.514 122.038 122.820 -0.446 0.000 2.449 65 A HA 1.002 5.322 4.320 -0.000 0.000 0.302 65 A C 0.222 177.853 177.584 0.078 0.000 1.048 65 A CA 0.275 52.220 52.037 -0.154 0.000 0.708 65 A CB 1.198 20.162 19.000 -0.061 0.000 1.274 65 A HN 2.867 nan 8.150 nan 0.000 0.410 66 G N 0.570 109.528 108.800 0.264 0.000 2.250 66 G HA2 0.138 4.098 3.960 -0.000 0.000 0.252 66 G HA3 0.138 4.098 3.960 -0.000 0.000 0.252 66 G C -0.597 174.502 174.900 0.331 0.000 1.325 66 G CA -0.354 44.911 45.100 0.275 0.000 1.091 66 G HN 0.847 nan 8.290 nan 0.000 0.476 67 K N 0.482 120.978 120.400 0.161 0.000 2.378 67 K HA 0.375 4.695 4.320 -0.000 0.000 0.288 67 K C 1.260 177.689 176.600 -0.285 0.000 1.057 67 K CA -0.216 56.066 56.287 -0.009 0.000 0.971 67 K CB 0.197 32.643 32.500 -0.091 0.000 0.975 67 K HN 0.433 nan 8.250 nan 0.000 0.475 68 F N 5.328 124.947 119.950 -0.552 0.000 2.043 68 F HA -0.340 4.187 4.527 -0.000 0.000 0.297 68 F C 1.749 177.036 175.800 -0.856 0.000 1.121 68 F CA 2.644 59.969 58.000 -1.125 0.000 1.199 68 F CB -0.371 38.313 39.000 -0.526 0.000 0.968 68 F HN 0.837 nan 8.300 nan 0.000 0.478 69 N N -0.564 117.933 118.700 -0.338 0.000 2.192 69 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 69 N C 1.431 176.672 175.510 -0.449 0.000 1.013 69 N CA 1.770 54.618 53.050 -0.336 0.000 0.863 69 N CB -0.619 37.795 38.487 -0.121 0.000 0.990 69 N HN 0.555 nan 8.380 nan 0.000 0.430 70 E N -0.030 119.862 120.200 -0.514 0.000 2.076 70 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 70 E C 1.500 177.977 176.600 -0.205 0.000 0.979 70 E CA 1.101 57.143 56.400 -0.596 0.000 0.807 70 E CB -0.228 28.880 29.700 -0.987 0.000 0.761 70 E HN 0.693 nan 8.360 nan 0.000 0.454 71 F N 0.914 120.779 119.950 -0.141 0.000 2.615 71 F HA 0.155 4.682 4.527 -0.000 0.000 0.297 71 F C 1.514 177.272 175.800 -0.071 0.000 1.124 71 F CA 0.627 58.631 58.000 0.007 0.000 1.451 71 F CB -0.407 38.632 39.000 0.064 0.000 1.103 71 F HN -0.148 nan 8.300 nan 0.000 0.569 72 D N 0.387 120.559 120.400 -0.379 0.000 2.183 72 D HA -0.175 4.465 4.640 -0.000 0.000 0.203 72 D C 2.055 178.238 176.300 -0.194 0.000 0.969 72 D CA 1.016 54.773 54.000 -0.405 0.000 0.842 72 D CB -0.299 39.908 40.800 -0.988 0.000 0.957 72 D HN 0.180 nan 8.370 nan 0.000 0.484 73 N N -0.140 118.481 118.700 -0.132 0.000 2.043 73 N HA -0.137 4.602 4.740 -0.000 0.000 0.193 73 N C 1.619 177.182 175.510 0.089 0.000 1.037 73 N CA 0.796 53.850 53.050 0.008 0.000 0.851 73 N CB -0.136 38.415 38.487 0.106 0.000 1.027 73 N HN 0.186 nan 8.380 nan 0.000 0.422 74 L N 1.772 123.108 121.223 0.188 0.000 2.131 74 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 74 L C 2.519 179.487 176.870 0.163 0.000 1.092 74 L CA 1.120 56.127 54.840 0.279 0.000 0.759 74 L CB -1.030 41.232 42.059 0.339 0.000 0.903 74 L HN 0.195 nan 8.230 nan 0.000 0.435 75 R N -0.379 120.031 120.500 -0.151 0.000 2.073 75 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 75 R C 2.407 178.548 176.300 -0.266 0.000 1.134 75 R CA 1.337 57.055 56.100 -0.636 0.000 0.952 75 R CB -0.031 29.798 30.300 -0.784 0.000 0.850 75 R HN 0.272 nan 8.270 nan 0.000 0.433 76 R N -0.677 119.742 120.500 -0.134 0.000 2.073 76 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 76 R C 2.408 178.700 176.300 -0.012 0.000 1.134 76 R CA 1.358 57.418 56.100 -0.067 0.000 0.952 76 R CB -0.574 29.700 30.300 -0.043 0.000 0.850 76 R HN 0.391 nan 8.270 nan 0.000 0.433 77 G N 0.183 109.002 108.800 0.031 0.000 2.442 77 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 77 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 77 G C 1.471 176.394 174.900 0.038 0.000 1.141 77 G CA 0.914 46.045 45.100 0.052 0.000 0.763 77 G HN 0.466 nan 8.290 nan 0.000 0.554 78 G N 0.946 109.768 108.800 0.037 0.000 2.402 78 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 78 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 78 G C 1.767 176.699 174.900 0.052 0.000 1.162 78 G CA 0.716 45.798 45.100 -0.031 0.000 0.777 78 G HN 0.433 nan 8.290 nan 0.000 0.539 79 I N 0.046 120.631 120.570 0.024 0.000 2.286 79 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 79 I C 2.937 179.091 176.117 0.060 0.000 1.115 79 I CA 1.045 62.371 61.300 0.044 0.000 1.392 79 I CB -0.135 37.859 38.000 -0.010 0.000 1.065 79 I HN 0.169 nan 8.210 nan 0.000 0.418 80 Q N 0.887 120.714 119.800 0.045 0.000 2.020 80 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 80 Q C 2.278 178.301 176.000 0.037 0.000 0.982 80 Q CA 2.086 57.911 55.803 0.036 0.000 0.838 80 Q CB -0.500 28.258 28.738 0.035 0.000 0.899 80 Q HN 0.470 nan 8.270 nan 0.000 0.423 81 F N 0.901 120.810 119.950 -0.069 0.000 2.065 81 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 81 F C 2.154 177.894 175.800 -0.101 0.000 1.112 81 F CA 2.104 60.049 58.000 -0.091 0.000 1.212 81 F CB -0.523 38.385 39.000 -0.153 0.000 0.975 81 F HN 0.145 nan 8.300 nan 0.000 0.476 82 A N 0.027 122.851 122.820 0.007 0.000 1.877 82 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 82 A C 1.996 179.415 177.584 -0.275 0.000 1.186 82 A CA 1.996 53.907 52.037 -0.210 0.000 0.620 82 A CB -1.118 17.836 19.000 -0.077 0.000 0.822 82 A HN 0.470 nan 8.150 nan 0.000 0.443 83 D N -0.645 119.761 120.400 0.010 0.000 2.117 83 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 83 D C 2.019 178.337 176.300 0.030 0.000 0.987 83 D CA 1.818 55.897 54.000 0.132 0.000 0.829 83 D CB -0.662 40.210 40.800 0.120 0.000 0.961 83 D HN 0.394 nan 8.370 nan 0.000 0.460 84 T N 0.962 115.471 114.554 -0.074 0.000 2.708 84 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 84 T C 1.953 176.591 174.700 -0.103 0.000 1.037 84 T CA 0.772 62.826 62.100 -0.077 0.000 1.146 84 T CB 0.147 68.936 68.868 -0.132 0.000 0.865 84 T HN 0.008 nan 8.240 nan 0.000 0.435 85 R N 0.716 121.046 120.500 -0.282 0.000 2.073 85 R HA 0.011 4.351 4.340 -0.000 0.000 0.234 85 R C 2.810 179.098 176.300 -0.020 0.000 1.134 85 R CA 1.578 57.556 56.100 -0.203 0.000 0.952 85 R CB -1.336 28.693 30.300 -0.451 0.000 0.850 85 R HN 0.498 nan 8.270 nan 0.000 0.433 86 G N -0.629 108.117 108.800 -0.090 0.000 2.432 86 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 86 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 86 G C 1.418 176.395 174.900 0.128 0.000 1.135 86 G CA 0.558 45.694 45.100 0.059 0.000 0.767 86 G HN 0.360 nan 8.290 nan 0.000 0.550 87 Y N 1.727 122.028 120.300 0.002 0.000 2.243 87 Y HA 0.228 4.778 4.550 -0.000 0.000 0.293 87 Y C 2.821 178.662 175.900 -0.099 0.000 1.124 87 Y CA 0.925 59.010 58.100 -0.024 0.000 1.159 87 Y CB -0.292 38.148 38.460 -0.033 0.000 1.008 87 Y HN 0.214 nan 8.280 nan 0.000 0.527 88 A N -1.300 121.400 122.820 -0.199 0.000 2.015 88 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 88 A C 0.918 178.044 177.584 -0.762 0.000 1.163 88 A CA 1.481 53.224 52.037 -0.491 0.000 0.646 88 A CB -0.606 18.104 19.000 -0.484 0.000 0.806 88 A HN 0.566 nan 8.150 nan 0.000 0.448 89 Y N -1.853 118.366 120.300 -0.135 0.000 2.641 89 Y HA 0.500 5.050 4.550 -0.000 0.000 0.108 89 Y C 0.186 176.033 175.900 -0.089 0.000 0.887 89 Y CA -0.195 57.842 58.100 -0.105 0.000 1.812 89 Y CB 0.134 38.544 38.460 -0.085 0.000 1.148 89 Y HN 0.218 nan 8.280 nan 0.000 0.271 90 D N -1.643 118.850 120.400 0.155 0.000 2.602 90 D HA 0.346 4.986 4.640 -0.000 0.000 0.236 90 D C 0.292 176.671 176.300 0.131 0.000 1.209 90 D CA -0.508 53.546 54.000 0.089 0.000 0.831 90 D CB 1.481 42.319 40.800 0.062 0.000 1.478 90 D HN 0.156 nan 8.370 nan 0.000 0.438 91 R N 0.550 121.157 120.500 0.177 0.000 2.096 91 R HA -0.094 4.246 4.340 -0.000 0.000 0.240 91 R C 1.685 178.163 176.300 0.297 0.000 1.139 91 R CA 1.169 57.467 56.100 0.331 0.000 0.952 91 R CB -0.158 30.320 30.300 0.297 0.000 0.854 91 R HN 0.366 nan 8.270 nan 0.000 0.436 92 R N 0.558 121.156 120.500 0.163 0.000 2.341 92 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 92 R C 0.963 177.319 176.300 0.093 0.000 1.082 92 R CA 0.742 56.900 56.100 0.096 0.000 1.017 92 R CB -0.017 30.240 30.300 -0.071 0.000 0.860 92 R HN 0.332 nan 8.270 nan 0.000 0.473 93 D N 0.109 120.552 120.400 0.071 0.000 2.348 93 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 93 D C 0.146 176.437 176.300 -0.015 0.000 0.998 93 D CA 0.463 54.469 54.000 0.009 0.000 0.873 93 D CB 0.481 41.270 40.800 -0.018 0.000 0.925 93 D HN -0.063 nan 8.370 nan 0.000 0.524 94 V N 1.719 121.629 119.914 -0.007 0.000 2.530 94 V HA 0.226 4.346 4.120 -0.000 0.000 0.282 94 V C 0.715 176.836 176.094 0.046 0.000 1.048 94 V CA -0.003 62.240 62.300 -0.094 0.000 0.997 94 V CB 1.359 32.889 31.823 -0.488 0.000 0.987 94 V HN 0.146 nan 8.190 nan 0.000 0.477 95 T N 1.130 115.709 114.554 0.041 0.000 2.906 95 T HA 0.551 4.901 4.350 -0.000 0.000 0.295 95 T C 1.126 175.862 174.700 0.059 0.000 1.075 95 T CA -0.003 62.145 62.100 0.079 0.000 1.005 95 T CB 1.821 70.726 68.868 0.062 0.000 1.136 95 T HN 0.650 nan 8.240 nan 0.000 0.498 96 G N 0.603 109.461 108.800 0.097 0.000 2.440 96 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 96 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 96 G C 1.409 176.223 174.900 -0.144 0.000 1.154 96 G CA 0.860 46.014 45.100 0.090 0.000 0.767 96 G HN 0.887 nan 8.290 nan 0.000 0.552 97 R N 0.223 120.607 120.500 -0.192 0.000 2.091 97 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 97 R C 2.648 178.761 176.300 -0.312 0.000 1.136 97 R CA 1.861 57.694 56.100 -0.445 0.000 0.959 97 R CB -0.332 29.877 30.300 -0.151 0.000 0.856 97 R HN 0.478 nan 8.270 nan 0.000 0.437 98 Q N -0.048 119.658 119.800 -0.156 0.000 2.084 98 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 98 Q C 2.188 178.043 176.000 -0.241 0.000 0.978 98 Q CA 1.091 56.818 55.803 -0.126 0.000 0.844 98 Q CB -0.010 28.741 28.738 0.022 0.000 0.898 98 Q HN 0.297 nan 8.270 nan 0.000 0.426 99 L N 0.274 121.383 121.223 -0.190 0.000 2.046 99 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 99 L C 2.396 179.108 176.870 -0.263 0.000 1.077 99 L CA 1.773 56.443 54.840 -0.284 0.000 0.747 99 L CB -1.557 40.471 42.059 -0.051 0.000 0.896 99 L HN 0.213 nan 8.230 nan 0.000 0.432 100 A N -0.113 122.596 122.820 -0.185 0.000 1.902 100 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 100 A C 2.174 179.671 177.584 -0.146 0.000 1.181 100 A CA 1.854 53.818 52.037 -0.121 0.000 0.623 100 A CB -0.666 18.072 19.000 -0.437 0.000 0.818 100 A HN 0.462 nan 8.150 nan 0.000 0.443 101 N N 0.334 118.887 118.700 -0.245 0.000 2.069 101 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 101 N C 1.724 177.098 175.510 -0.227 0.000 1.031 101 N CA 1.885 54.812 53.050 -0.204 0.000 0.852 101 N CB -0.358 38.008 38.487 -0.201 0.000 1.018 101 N HN 0.218 nan 8.380 nan 0.000 0.423 102 V N 0.561 120.241 119.914 -0.390 0.000 2.343 102 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 102 V C 1.923 177.820 176.094 -0.329 0.000 1.051 102 V CA 1.358 63.349 62.300 -0.515 0.000 1.036 102 V CB -0.794 30.385 31.823 -1.074 0.000 0.654 102 V HN 0.250 nan 8.190 nan 0.000 0.451 103 Y N 0.739 120.924 120.300 -0.191 0.000 2.181 103 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 103 Y C 2.546 178.398 175.900 -0.080 0.000 1.146 103 Y CA 0.926 58.972 58.100 -0.090 0.000 1.164 103 Y CB -1.224 37.220 38.460 -0.026 0.000 0.982 103 Y HN 0.185 nan 8.280 nan 0.000 0.515 104 A N -0.187 122.667 122.820 0.057 0.000 1.892 104 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 104 A C 2.250 179.820 177.584 -0.023 0.000 1.188 104 A CA 2.154 54.190 52.037 -0.003 0.000 0.631 104 A CB -0.944 18.032 19.000 -0.039 0.000 0.822 104 A HN 0.552 nan 8.150 nan 0.000 0.447 105 Q N -1.057 118.712 119.800 -0.051 0.000 2.119 105 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 105 Q C 1.988 177.967 176.000 -0.034 0.000 0.972 105 Q CA 1.953 57.725 55.803 -0.052 0.000 0.847 105 Q CB -0.213 28.477 28.738 -0.079 0.000 0.903 105 Q HN 0.640 nan 8.270 nan 0.000 0.433 106 T N 1.138 115.673 114.554 -0.031 0.000 2.737 106 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 106 T C 1.808 176.496 174.700 -0.019 0.000 1.038 106 T CA 1.063 63.149 62.100 -0.023 0.000 1.144 106 T CB -0.198 68.671 68.868 0.002 0.000 0.866 106 T HN 0.221 nan 8.240 nan 0.000 0.434 107 L N 0.826 122.061 121.223 0.019 0.000 2.046 107 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 107 L C 3.005 179.913 176.870 0.064 0.000 1.077 107 L CA 1.307 56.165 54.840 0.031 0.000 0.747 107 L CB -0.974 41.124 42.059 0.064 0.000 0.896 107 L HN 0.379 nan 8.230 nan 0.000 0.432 108 G N -0.830 107.988 108.800 0.031 0.000 2.440 108 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.218 108 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.218 108 G C 1.565 176.520 174.900 0.093 0.000 1.154 108 G CA 1.409 46.538 45.100 0.048 0.000 0.767 108 G HN 0.305 nan 8.290 nan 0.000 0.552 109 T N 1.210 115.787 114.554 0.039 0.000 2.777 109 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 109 T C 2.400 177.115 174.700 0.024 0.000 1.040 109 T CA 0.889 63.005 62.100 0.027 0.000 1.141 109 T CB -0.125 68.740 68.868 -0.006 0.000 0.868 109 T HN 0.249 nan 8.240 nan 0.000 0.444 110 I N 0.387 120.951 120.570 -0.010 0.000 2.127 110 I HA -0.157 4.013 4.170 -0.000 0.000 0.241 110 I C 2.139 178.284 176.117 0.047 0.000 1.075 110 I CA 1.429 62.696 61.300 -0.055 0.000 1.334 110 I CB -0.418 37.433 38.000 -0.247 0.000 1.040 110 I HN 0.136 nan 8.210 nan 0.000 0.405 111 F N 1.449 121.401 119.950 0.004 0.000 2.192 111 F HA -0.279 4.248 4.527 -0.000 0.000 0.301 111 F C 2.397 178.226 175.800 0.048 0.000 1.079 111 F CA 2.043 60.082 58.000 0.064 0.000 1.303 111 F CB -0.281 38.775 39.000 0.093 0.000 1.024 111 F HN -0.022 nan 8.300 nan 0.000 0.494 112 T N -0.977 113.649 114.554 0.120 0.000 3.010 112 T HA -0.012 4.338 4.350 -0.000 0.000 0.252 112 T C 1.550 176.241 174.700 -0.015 0.000 1.047 112 T CA 0.995 63.124 62.100 0.048 0.000 1.140 112 T CB 0.046 68.980 68.868 0.110 0.000 0.885 112 T HN 0.149 nan 8.240 nan 0.000 0.464 113 E N 1.043 121.240 120.200 -0.006 0.000 2.389 113 E HA 0.206 4.556 4.350 -0.000 0.000 0.199 113 E C 0.805 177.391 176.600 -0.023 0.000 0.978 113 E CA 0.193 56.585 56.400 -0.015 0.000 0.912 113 E CB 0.235 29.932 29.700 -0.005 0.000 0.907 113 E HN 0.555 nan 8.360 nan 0.000 0.494 114 Q N -0.144 119.639 119.800 -0.029 0.000 2.256 114 Q HA 0.468 4.808 4.340 -0.000 0.000 0.232 114 Q C 1.072 177.057 176.000 -0.026 0.000 0.965 114 Q CA -0.004 55.791 55.803 -0.014 0.000 0.908 114 Q CB 1.331 30.075 28.738 0.010 0.000 1.209 114 Q HN 0.037 nan 8.270 nan 0.000 0.489 115 A N 1.753 124.568 122.820 -0.007 0.000 1.865 115 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 115 A C 0.764 178.333 177.584 -0.025 0.000 1.191 115 A CA 1.522 53.549 52.037 -0.016 0.000 0.623 115 A CB 0.027 19.027 19.000 -0.000 0.000 0.826 115 A HN 0.538 nan 8.150 nan 0.000 0.444 116 K N 0.494 120.899 120.400 0.008 0.000 2.323 116 K HA 0.376 4.696 4.320 -0.000 0.000 0.259 116 K C -2.917 173.724 176.600 0.068 0.000 0.947 116 K CA -2.589 53.707 56.287 0.014 0.000 0.819 116 K CB 1.777 34.295 32.500 0.030 0.000 1.109 116 K HN 0.103 nan 8.250 nan 0.000 0.429 117 P HA -0.059 nan 4.420 nan 0.000 0.271 117 P C -0.870 176.612 177.300 0.304 0.000 1.233 117 P CA -0.138 63.043 63.100 0.134 0.000 0.789 117 P CB 0.403 32.147 31.700 0.074 0.000 0.951 118 Y N 0.380 120.767 120.300 0.146 0.000 2.377 118 Y HA 0.089 4.639 4.550 -0.000 0.000 0.330 118 Y C 1.214 177.189 175.900 0.125 0.000 1.108 118 Y CA -0.205 57.969 58.100 0.123 0.000 1.308 118 Y CB 0.112 38.658 38.460 0.143 0.000 1.216 118 Y HN 0.367 nan 8.280 nan 0.000 0.518 119 E N 3.531 123.807 120.200 0.127 0.000 1.979 119 E HA 0.364 4.714 4.350 -0.000 0.000 0.285 119 E C -0.797 175.883 176.600 0.133 0.000 1.188 119 E CA -0.332 56.114 56.400 0.076 0.000 1.214 119 E CB 0.082 29.790 29.700 0.013 0.000 1.210 119 E HN 0.394 nan 8.360 nan 0.000 0.477 120 V N -1.322 118.718 119.914 0.211 0.000 3.188 120 V HA 0.589 4.709 4.120 -0.000 0.000 0.305 120 V C -1.046 175.155 176.094 0.179 0.000 1.232 120 V CA -1.043 61.386 62.300 0.216 0.000 1.043 120 V CB 2.458 34.451 31.823 0.284 0.000 1.068 120 V HN 0.321 nan 8.190 nan 0.000 0.439 121 E N 1.444 121.688 120.200 0.074 0.000 2.278 121 E HA 0.703 5.053 4.350 -0.000 0.000 0.272 121 E C -1.804 174.719 176.600 -0.129 0.000 0.890 121 E CA -0.705 55.703 56.400 0.014 0.000 0.770 121 E CB 2.086 31.804 29.700 0.030 0.000 1.212 121 E HN 0.838 nan 8.360 nan 0.000 0.415 122 L N 2.611 123.732 121.223 -0.170 0.000 2.333 122 L HA 0.695 5.035 4.340 -0.000 0.000 0.269 122 L C -0.627 176.093 176.870 -0.251 0.000 1.010 122 L CA -1.225 53.404 54.840 -0.351 0.000 0.818 122 L CB 1.953 43.741 42.059 -0.451 0.000 1.306 122 L HN 0.576 nan 8.230 nan 0.000 0.430 123 C N 2.473 121.580 119.300 -0.321 0.000 2.431 123 C HA 0.771 5.231 4.460 -0.000 0.000 0.321 123 C C -0.494 174.484 174.990 -0.020 0.000 1.202 123 C CA -0.339 58.628 59.018 -0.086 0.000 1.398 123 C CB 1.036 28.788 27.740 0.020 0.000 2.047 123 C HN 0.564 nan 8.230 nan 0.000 0.465 124 V N 5.679 125.690 119.914 0.161 0.000 2.459 124 V HA 0.855 4.975 4.120 -0.000 0.000 0.295 124 V C 0.483 176.801 176.094 0.373 0.000 1.029 124 V CA 0.012 62.484 62.300 0.286 0.000 0.874 124 V CB 1.426 33.432 31.823 0.306 0.000 0.985 124 V HN 1.179 nan 8.190 nan 0.000 0.438 125 A N 4.089 127.155 122.820 0.410 0.000 2.401 125 A HA 0.914 5.234 4.320 -0.000 0.000 0.310 125 A C -0.764 177.008 177.584 0.313 0.000 1.075 125 A CA -0.625 51.620 52.037 0.346 0.000 0.746 125 A CB 1.837 21.034 19.000 0.328 0.000 1.277 125 A HN 0.844 nan 8.150 nan 0.000 0.425 126 E N 0.670 121.005 120.200 0.224 0.000 2.292 126 E HA 0.594 4.944 4.350 -0.000 0.000 0.272 126 E C -1.176 175.482 176.600 0.097 0.000 0.881 126 E CA -0.724 55.781 56.400 0.175 0.000 0.754 126 E CB 2.100 31.911 29.700 0.184 0.000 1.201 126 E HN 0.906 nan 8.360 nan 0.000 0.425 127 V N 0.542 120.493 119.914 0.062 0.000 3.103 127 V HA 0.930 5.050 4.120 -0.000 0.000 0.318 127 V C 0.308 176.384 176.094 -0.031 0.000 1.114 127 V CA -0.515 61.794 62.300 0.014 0.000 1.020 127 V CB 1.166 32.998 31.823 0.014 0.000 1.085 127 V HN 0.860 nan 8.190 nan 0.000 0.446 128 A N 0.766 123.570 122.820 -0.026 0.000 2.429 128 A HA 0.359 4.679 4.320 -0.000 0.000 0.242 128 A C 0.371 177.926 177.584 -0.048 0.000 1.088 128 A CA -0.179 51.848 52.037 -0.017 0.000 0.784 128 A CB -0.418 18.588 19.000 0.010 0.000 1.038 128 A HN 0.998 nan 8.150 nan 0.000 0.501 129 H N -0.663 118.454 119.070 0.077 0.000 2.615 129 H HA 0.091 4.647 4.556 -0.000 0.000 0.363 129 H C -0.292 175.104 175.328 0.113 0.000 1.148 129 H CA 0.441 56.554 56.048 0.109 0.000 1.401 129 H CB 0.375 30.196 29.762 0.099 0.000 1.461 129 H HN 0.658 nan 8.280 nan 0.000 0.588 130 Y N 0.641 121.031 120.300 0.151 0.000 2.987 130 Y HA -0.077 4.473 4.550 -0.000 0.000 0.339 130 Y C 1.498 177.445 175.900 0.078 0.000 1.272 130 Y CA 1.335 59.489 58.100 0.089 0.000 1.562 130 Y CB 0.038 38.546 38.460 0.080 0.000 1.253 130 Y HN 0.960 nan 8.280 nan 0.000 0.604 131 G N 3.708 112.028 108.800 -0.799 0.000 2.212 131 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 131 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 131 G C 0.140 174.919 174.900 -0.201 0.000 1.002 131 G CA 0.617 45.381 45.100 -0.561 0.000 0.729 131 G HN 0.815 nan 8.290 nan 0.000 0.517 132 E N -0.235 119.905 120.200 -0.099 0.000 2.264 132 E HA 0.713 5.063 4.350 -0.000 0.000 0.260 132 E C 0.068 176.651 176.600 -0.029 0.000 0.961 132 E CA -0.176 56.213 56.400 -0.019 0.000 0.834 132 E CB 1.181 30.922 29.700 0.069 0.000 1.230 132 E HN 0.319 nan 8.360 nan 0.000 0.412 133 T N 0.398 114.945 114.554 -0.012 0.000 2.840 133 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 133 T C -0.703 173.996 174.700 -0.001 0.000 0.991 133 T CA -0.909 61.180 62.100 -0.017 0.000 0.964 133 T CB 1.215 70.070 68.868 -0.023 0.000 0.954 133 T HN 0.451 nan 8.240 nan 0.000 0.438 134 K N 1.972 122.369 120.400 -0.004 0.000 2.589 134 K HA 0.342 4.662 4.320 -0.000 0.000 0.265 134 K C -1.079 175.515 176.600 -0.010 0.000 0.935 134 K CA -0.781 55.507 56.287 0.003 0.000 0.850 134 K CB 2.384 34.898 32.500 0.024 0.000 1.372 134 K HN 0.749 nan 8.250 nan 0.000 0.420 135 R N 3.843 124.335 120.500 -0.014 0.000 2.442 135 R HA 0.226 4.566 4.340 -0.000 0.000 0.291 135 R C -2.197 174.085 176.300 -0.031 0.000 1.069 135 R CA -0.946 55.139 56.100 -0.025 0.000 1.022 135 R CB 0.377 30.657 30.300 -0.034 0.000 0.976 135 R HN 0.323 nan 8.270 nan 0.000 0.443 136 P HA -0.062 nan 4.420 nan 0.000 0.269 136 P C -1.151 176.113 177.300 -0.061 0.000 1.211 136 P CA 0.443 63.524 63.100 -0.033 0.000 0.781 136 P CB 0.522 32.200 31.700 -0.036 0.000 0.877 137 E N 0.960 121.134 120.200 -0.044 0.000 2.238 137 E HA 0.558 4.908 4.350 -0.000 0.000 0.267 137 E C -0.902 175.604 176.600 -0.157 0.000 0.887 137 E CA -0.625 55.691 56.400 -0.139 0.000 0.769 137 E CB 1.327 31.008 29.700 -0.032 0.000 1.187 137 E HN 0.276 nan 8.360 nan 0.000 0.416 138 L N 2.978 123.982 121.223 -0.366 0.000 2.410 138 L HA 0.539 4.879 4.340 -0.000 0.000 0.270 138 L C -1.337 175.277 176.870 -0.427 0.000 0.983 138 L CA -0.865 53.837 54.840 -0.231 0.000 0.822 138 L CB 1.065 43.020 42.059 -0.173 0.000 1.285 138 L HN 0.540 nan 8.230 nan 0.000 0.409 139 Y N 1.275 121.577 120.300 0.004 0.000 2.499 139 Y HA 0.636 5.186 4.550 -0.000 0.000 0.347 139 Y C -0.255 175.634 175.900 -0.018 0.000 0.987 139 Y CA -0.781 57.313 58.100 -0.011 0.000 1.044 139 Y CB 2.352 40.821 38.460 0.015 0.000 1.245 139 Y HN 0.461 nan 8.280 nan 0.000 0.461 140 R N 2.532 123.097 120.500 0.109 0.000 2.534 140 R HA 0.775 5.115 4.340 -0.000 0.000 0.301 140 R C -2.171 174.144 176.300 0.025 0.000 0.961 140 R CA -0.636 55.483 56.100 0.032 0.000 0.871 140 R CB 0.874 31.168 30.300 -0.010 0.000 1.170 140 R HN 0.693 nan 8.270 nan 0.000 0.446 141 I N 3.430 123.995 120.570 -0.010 0.000 2.436 141 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 141 I C 0.468 176.555 176.117 -0.050 0.000 1.010 141 I CA -0.416 60.870 61.300 -0.023 0.000 1.098 141 I CB 2.088 40.092 38.000 0.007 0.000 1.266 141 I HN 0.737 nan 8.210 nan 0.000 0.434 142 T N 1.593 116.088 114.554 -0.099 0.000 2.824 142 T HA 0.267 4.617 4.350 -0.000 0.000 0.277 142 T C 1.284 175.897 174.700 -0.146 0.000 0.975 142 T CA -0.193 61.812 62.100 -0.159 0.000 0.966 142 T CB 0.517 69.175 68.868 -0.349 0.000 1.054 142 T HN 0.588 nan 8.240 nan 0.000 0.533 143 Y N 0.606 120.891 120.300 -0.025 0.000 2.224 143 Y HA -0.047 4.503 4.550 -0.000 0.000 0.289 143 Y C 1.831 177.671 175.900 -0.100 0.000 1.146 143 Y CA 1.400 59.522 58.100 0.037 0.000 1.182 143 Y CB -1.391 37.151 38.460 0.137 0.000 0.983 143 Y HN 0.740 nan 8.280 nan 0.000 0.524 144 D N -0.741 119.169 120.400 -0.816 0.000 2.371 144 D HA 0.141 4.781 4.640 -0.000 0.000 0.221 144 D C 1.813 177.846 176.300 -0.445 0.000 0.986 144 D CA 0.971 54.346 54.000 -1.041 0.000 0.899 144 D CB -0.133 39.924 40.800 -1.238 0.000 0.902 144 D HN 0.584 nan 8.370 nan 0.000 0.530 145 G N -0.764 107.869 108.800 -0.278 0.000 2.176 145 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 145 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 145 G C 0.316 175.130 174.900 -0.144 0.000 0.986 145 G CA 0.050 45.065 45.100 -0.141 0.000 0.643 145 G HN 0.384 nan 8.290 nan 0.000 0.522 146 S N -0.004 115.570 115.700 -0.210 0.000 2.572 146 S HA 0.584 5.054 4.470 -0.000 0.000 0.279 146 S C 0.265 174.804 174.600 -0.102 0.000 1.341 146 S CA 0.456 58.561 58.200 -0.159 0.000 1.043 146 S CB 1.623 64.703 63.200 -0.200 0.000 0.887 146 S HN 0.866 nan 8.310 nan 0.000 0.516 147 I N 1.234 121.769 120.570 -0.059 0.000 2.689 147 I HA 0.769 4.939 4.170 -0.000 0.000 0.299 147 I C -1.020 175.101 176.117 0.007 0.000 1.059 147 I CA -0.769 60.525 61.300 -0.010 0.000 1.055 147 I CB 1.638 39.642 38.000 0.007 0.000 1.243 147 I HN 0.680 nan 8.210 nan 0.000 0.425 148 A N 4.873 127.715 122.820 0.036 0.000 2.455 148 A HA 0.448 4.768 4.320 -0.000 0.000 0.300 148 A C -1.649 175.934 177.584 -0.002 0.000 1.040 148 A CA -0.567 51.471 52.037 0.003 0.000 0.697 148 A CB 1.459 20.432 19.000 -0.044 0.000 1.265 148 A HN 0.684 nan 8.150 nan 0.000 0.407 149 D N 2.003 122.364 120.400 -0.065 0.000 2.380 149 D HA 0.287 4.927 4.640 -0.000 0.000 0.230 149 D C -0.556 175.582 176.300 -0.270 0.000 1.154 149 D CA 0.169 54.034 54.000 -0.225 0.000 0.859 149 D CB 0.716 41.418 40.800 -0.164 0.000 1.045 149 D HN 0.366 nan 8.370 nan 0.000 0.495 150 E N 4.116 124.121 120.200 -0.326 0.000 2.197 150 E HA 0.218 4.568 4.350 -0.000 0.000 0.281 150 E C -1.535 174.818 176.600 -0.411 0.000 0.995 150 E CA -1.823 54.372 56.400 -0.341 0.000 0.808 150 E CB 1.883 31.401 29.700 -0.304 0.000 1.093 150 E HN 0.346 nan 8.360 nan 0.000 0.394 151 P HA 0.031 nan 4.420 nan 0.000 0.234 151 P C 0.488 177.339 177.300 -0.748 0.000 1.175 151 P CA 0.913 63.645 63.100 -0.614 0.000 0.801 151 P CB 0.788 32.062 31.700 -0.709 0.000 0.891 152 H N -1.028 117.732 119.070 -0.516 0.000 2.545 152 H HA 0.279 4.835 4.556 -0.000 0.000 0.251 152 H C 0.730 175.786 175.328 -0.453 0.000 0.934 152 H CA 0.508 56.163 56.048 -0.654 0.000 1.116 152 H CB 0.502 29.502 29.762 -1.270 0.000 1.439 152 H HN 0.156 nan 8.280 nan 0.000 0.445 153 F N -1.082 118.734 119.950 -0.224 0.000 2.741 153 F HA 0.633 5.160 4.527 -0.000 0.000 0.313 153 F C -1.654 174.079 175.800 -0.111 0.000 1.153 153 F CA -1.395 56.518 58.000 -0.145 0.000 0.931 153 F CB 1.118 40.042 39.000 -0.126 0.000 1.335 153 F HN -0.298 nan 8.300 nan 0.000 0.460 154 V N 1.566 121.614 119.914 0.224 0.000 2.841 154 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 154 V C -1.188 175.008 176.094 0.170 0.000 1.090 154 V CA -0.844 61.537 62.300 0.135 0.000 0.930 154 V CB 2.065 33.911 31.823 0.038 0.000 1.014 154 V HN 0.827 nan 8.190 nan 0.000 0.425 155 V N 5.167 125.162 119.914 0.135 0.000 2.638 155 V HA 0.677 4.797 4.120 -0.000 0.000 0.306 155 V C -0.466 175.658 176.094 0.049 0.000 1.052 155 V CA -0.375 61.977 62.300 0.086 0.000 0.885 155 V CB 1.851 33.725 31.823 0.084 0.000 0.999 155 V HN 0.914 nan 8.190 nan 0.000 0.424 156 M N 2.705 122.322 119.600 0.027 0.000 2.531 156 M HA 0.838 5.318 4.480 -0.000 0.000 0.286 156 M C 0.074 176.380 176.300 0.011 0.000 1.232 156 M CA -0.449 54.859 55.300 0.012 0.000 0.877 156 M CB 2.465 35.052 32.600 -0.022 0.000 1.726 156 M HN 0.965 nan 8.290 nan 0.000 0.463 157 G N 0.594 109.408 108.800 0.023 0.000 2.721 157 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 157 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 157 G C 0.102 175.021 174.900 0.032 0.000 1.236 157 G CA -0.109 45.010 45.100 0.031 0.000 0.786 157 G HN 1.753 nan 8.290 nan 0.000 0.616 158 G N 0.328 109.150 108.800 0.036 0.000 2.582 158 G HA2 0.242 4.202 3.960 -0.000 0.000 0.288 158 G HA3 0.242 4.202 3.960 -0.000 0.000 0.288 158 G C 0.776 175.693 174.900 0.028 0.000 1.247 158 G CA 1.420 46.538 45.100 0.030 0.000 0.972 158 G HN 2.807 nan 8.290 nan 0.000 0.557 159 T N -1.977 112.590 114.554 0.022 0.000 2.762 159 T HA 0.563 4.913 4.350 -0.000 0.000 0.303 159 T C 1.459 176.170 174.700 0.019 0.000 0.977 159 T CA 0.751 62.863 62.100 0.021 0.000 0.961 159 T CB 1.090 69.968 68.868 0.016 0.000 0.944 159 T HN 1.477 nan 8.240 nan 0.000 0.481 160 T N 0.425 114.994 114.554 0.025 0.000 2.937 160 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 160 T C 1.636 176.350 174.700 0.023 0.000 1.051 160 T CA 0.166 62.282 62.100 0.026 0.000 1.141 160 T CB -0.194 68.697 68.868 0.038 0.000 0.879 160 T HN 0.483 nan 8.240 nan 0.000 0.459 161 E N 2.439 122.654 120.200 0.025 0.000 2.082 161 E HA -0.149 4.201 4.350 -0.000 0.000 0.215 161 E C -0.136 176.472 176.600 0.012 0.000 1.048 161 E CA 1.987 58.401 56.400 0.023 0.000 0.869 161 E CB -2.021 27.692 29.700 0.020 0.000 0.773 161 E HN 0.429 nan 8.360 nan 0.000 0.466 162 P HA -0.122 nan 4.420 nan 0.000 0.215 162 P C 1.798 179.086 177.300 -0.021 0.000 1.157 162 P CA 1.238 64.335 63.100 -0.006 0.000 0.874 162 P CB -0.161 31.537 31.700 -0.004 0.000 0.790 163 I N -1.006 119.551 120.570 -0.023 0.000 2.315 163 I HA -0.223 3.946 4.170 -0.000 0.000 0.248 163 I C 2.325 178.390 176.117 -0.086 0.000 1.117 163 I CA 1.464 62.734 61.300 -0.051 0.000 1.404 163 I CB -0.988 36.990 38.000 -0.036 0.000 1.071 163 I HN -0.091 nan 8.210 nan 0.000 0.419 164 A N 1.334 124.132 122.820 -0.036 0.000 1.902 164 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 164 A C 2.076 179.645 177.584 -0.025 0.000 1.181 164 A CA 1.894 53.926 52.037 -0.007 0.000 0.623 164 A CB -0.636 18.419 19.000 0.092 0.000 0.818 164 A HN 0.388 nan 8.150 nan 0.000 0.443 165 N N 0.558 119.252 118.700 -0.009 0.000 2.120 165 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 165 N C 1.857 177.346 175.510 -0.035 0.000 1.024 165 N CA 1.638 54.686 53.050 -0.002 0.000 0.852 165 N CB -0.630 37.859 38.487 0.003 0.000 1.003 165 N HN 0.458 nan 8.380 nan 0.000 0.424 166 A N 1.121 123.903 122.820 -0.064 0.000 1.902 166 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 166 A C 2.349 179.858 177.584 -0.125 0.000 1.181 166 A CA 0.872 52.863 52.037 -0.077 0.000 0.623 166 A CB -0.729 18.227 19.000 -0.074 0.000 0.818 166 A HN 0.218 nan 8.150 nan 0.000 0.443 167 L N -0.865 120.213 121.223 -0.242 0.000 2.046 167 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 167 L C 2.677 179.357 176.870 -0.317 0.000 1.077 167 L CA 1.949 56.517 54.840 -0.454 0.000 0.747 167 L CB -0.397 41.040 42.059 -1.036 0.000 0.896 167 L HN 0.484 nan 8.230 nan 0.000 0.432 168 K N 0.380 120.701 120.400 -0.132 0.000 2.057 168 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 168 K C 2.032 178.690 176.600 0.097 0.000 1.049 168 K CA 1.843 58.216 56.287 0.145 0.000 0.931 168 K CB 0.020 32.625 32.500 0.175 0.000 0.714 168 K HN 0.485 nan 8.250 nan 0.000 0.440 169 E N -0.036 120.180 120.200 0.028 0.000 2.072 169 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 169 E C 1.609 178.214 176.600 0.009 0.000 0.985 169 E CA 1.674 58.085 56.400 0.017 0.000 0.801 169 E CB -0.196 29.502 29.700 -0.003 0.000 0.750 169 E HN 0.290 nan 8.360 nan 0.000 0.452 170 S N -0.542 115.151 115.700 -0.011 0.000 2.548 170 S HA -0.041 4.429 4.470 -0.000 0.000 0.215 170 S C 0.452 175.039 174.600 -0.021 0.000 0.976 170 S CA -0.658 57.526 58.200 -0.028 0.000 0.908 170 S CB -0.538 62.632 63.200 -0.051 0.000 0.781 170 S HN 0.379 nan 8.310 nan 0.000 0.519 171 Y N 3.454 123.714 120.300 -0.067 0.000 2.770 171 Y HA 0.369 4.919 4.550 -0.000 0.000 0.342 171 Y C 0.215 176.091 175.900 -0.039 0.000 1.221 171 Y CA -0.735 57.346 58.100 -0.031 0.000 1.560 171 Y CB -0.409 38.093 38.460 0.071 0.000 1.213 171 Y HN 0.343 nan 8.280 nan 0.000 0.525 172 A N 6.307 128.664 122.820 -0.770 0.000 2.277 172 A HA 0.349 4.669 4.320 -0.000 0.000 0.318 172 A C -0.170 176.956 177.584 -0.764 0.000 1.339 172 A CA -0.841 50.838 52.037 -0.597 0.000 0.875 172 A CB 0.079 18.907 19.000 -0.285 0.000 1.158 172 A HN 0.813 nan 8.150 nan 0.000 0.514 173 E N 2.124 121.946 120.200 -0.631 0.000 2.442 173 E HA 0.090 4.440 4.350 -0.000 0.000 0.262 173 E C 0.199 176.714 176.600 -0.141 0.000 1.004 173 E CA 0.849 57.086 56.400 -0.272 0.000 0.928 173 E CB 0.019 29.703 29.700 -0.028 0.000 0.937 173 E HN 0.680 nan 8.360 nan 0.000 0.446 174 N N 0.874 119.548 118.700 -0.042 0.000 2.714 174 N HA -0.259 4.481 4.740 -0.000 0.000 0.250 174 N C -1.054 174.452 175.510 -0.006 0.000 1.117 174 N CA 0.787 53.828 53.050 -0.014 0.000 0.719 174 N CB -1.626 36.850 38.487 -0.019 0.000 1.081 174 N HN 0.524 nan 8.380 nan 0.000 0.557 175 A N 0.023 122.829 122.820 -0.024 0.000 2.466 175 A HA 0.487 4.807 4.320 -0.000 0.000 0.238 175 A C 1.113 178.754 177.584 0.095 0.000 1.074 175 A CA 0.342 52.371 52.037 -0.014 0.000 0.774 175 A CB 0.247 19.208 19.000 -0.066 0.000 1.015 175 A HN 0.603 nan 8.150 nan 0.000 0.498 176 S N 1.135 116.870 115.700 0.059 0.000 2.626 176 S HA 0.225 4.695 4.470 -0.000 0.000 0.257 176 S C 1.147 175.782 174.600 0.058 0.000 1.288 176 S CA 0.165 58.429 58.200 0.105 0.000 0.980 176 S CB 0.230 63.456 63.200 0.043 0.000 0.975 176 S HN 1.179 nan 8.310 nan 0.000 0.577 177 L N 1.132 122.369 121.223 0.023 0.000 1.994 177 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 177 L C 2.579 179.315 176.870 -0.224 0.000 1.071 177 L CA 2.518 57.184 54.840 -0.290 0.000 0.745 177 L CB -1.805 40.161 42.059 -0.155 0.000 0.892 177 L HN 0.959 nan 8.230 nan 0.000 0.431 178 T N -0.479 114.011 114.554 -0.107 0.000 2.684 178 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 178 T C 1.574 176.222 174.700 -0.086 0.000 1.036 178 T CA 1.590 63.638 62.100 -0.086 0.000 1.148 178 T CB -0.442 68.397 68.868 -0.049 0.000 0.863 178 T HN 0.430 nan 8.240 nan 0.000 0.436 179 D N 1.246 121.602 120.400 -0.073 0.000 2.117 179 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 179 D C 2.427 178.674 176.300 -0.088 0.000 0.987 179 D CA 1.262 55.221 54.000 -0.069 0.000 0.829 179 D CB -0.291 40.476 40.800 -0.055 0.000 0.961 179 D HN 0.416 nan 8.370 nan 0.000 0.460 180 A N 1.051 123.800 122.820 -0.117 0.000 1.902 180 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 180 A C 2.160 179.665 177.584 -0.133 0.000 1.181 180 A CA 0.913 52.872 52.037 -0.130 0.000 0.623 180 A CB -0.634 18.241 19.000 -0.208 0.000 0.818 180 A HN 0.222 nan 8.150 nan 0.000 0.443 181 L N -0.514 120.614 121.223 -0.158 0.000 2.046 181 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 181 L C 2.316 179.138 176.870 -0.080 0.000 1.077 181 L CA 2.026 56.794 54.840 -0.120 0.000 0.747 181 L CB -0.709 41.278 42.059 -0.120 0.000 0.896 181 L HN 0.256 nan 8.230 nan 0.000 0.432 182 R N -0.335 120.122 120.500 -0.073 0.000 2.081 182 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 182 R C 2.283 178.550 176.300 -0.056 0.000 1.131 182 R CA 1.803 57.869 56.100 -0.056 0.000 0.960 182 R CB -0.666 29.604 30.300 -0.050 0.000 0.856 182 R HN 0.414 nan 8.270 nan 0.000 0.436 183 I N -0.103 120.429 120.570 -0.063 0.000 2.226 183 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 183 I C 2.192 178.267 176.117 -0.069 0.000 1.100 183 I CA 1.373 62.634 61.300 -0.064 0.000 1.374 183 I CB -0.340 37.621 38.000 -0.065 0.000 1.057 183 I HN 0.221 nan 8.210 nan 0.000 0.413 184 A N 0.299 123.079 122.820 -0.065 0.000 1.902 184 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 184 A C 2.369 179.923 177.584 -0.051 0.000 1.181 184 A CA 1.684 53.684 52.037 -0.062 0.000 0.623 184 A CB -0.915 18.055 19.000 -0.050 0.000 0.818 184 A HN 0.258 nan 8.150 nan 0.000 0.443 185 V N -0.099 119.789 119.914 -0.044 0.000 2.407 185 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 185 V C 3.015 179.088 176.094 -0.035 0.000 1.055 185 V CA 1.860 64.140 62.300 -0.033 0.000 1.049 185 V CB -1.295 30.510 31.823 -0.030 0.000 0.662 185 V HN 0.615 nan 8.190 nan 0.000 0.455 186 A N 0.152 122.947 122.820 -0.042 0.000 1.902 186 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 186 A C 2.450 180.006 177.584 -0.046 0.000 1.181 186 A CA 2.029 54.041 52.037 -0.041 0.000 0.623 186 A CB -0.772 18.201 19.000 -0.045 0.000 0.818 186 A HN 0.569 nan 8.150 nan 0.000 0.443 187 A N -0.666 122.117 122.820 -0.062 0.000 1.902 187 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 187 A C 1.984 179.539 177.584 -0.047 0.000 1.181 187 A CA 1.723 53.716 52.037 -0.072 0.000 0.623 187 A CB -0.510 18.421 19.000 -0.114 0.000 0.818 187 A HN 0.390 nan 8.150 nan 0.000 0.443 188 L N -0.103 121.099 121.223 -0.036 0.000 2.083 188 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 188 L C 2.597 179.458 176.870 -0.015 0.000 1.083 188 L CA 1.832 56.661 54.840 -0.019 0.000 0.752 188 L CB -0.973 41.080 42.059 -0.010 0.000 0.899 188 L HN 0.397 nan 8.230 nan 0.000 0.433 189 R N -0.809 119.680 120.500 -0.018 0.000 2.081 189 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 189 R C 2.262 178.553 176.300 -0.014 0.000 1.131 189 R CA 1.287 57.379 56.100 -0.015 0.000 0.960 189 R CB -0.692 29.598 30.300 -0.017 0.000 0.856 189 R HN 0.350 nan 8.270 nan 0.000 0.436 190 A N 1.573 124.381 122.820 -0.020 0.000 1.902 190 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 190 A C 1.576 179.154 177.584 -0.011 0.000 1.181 190 A CA 1.329 53.356 52.037 -0.017 0.000 0.623 190 A CB -1.055 17.930 19.000 -0.025 0.000 0.818 190 A HN 0.418 nan 8.150 nan 0.000 0.443 205 V N 0.604 120.519 119.914 0.002 0.000 2.407 205 V HA 0.034 4.154 4.120 -0.000 0.000 0.248 205 V C 2.715 178.814 176.094 0.009 0.000 1.055 205 V CA 2.833 65.136 62.300 0.005 0.000 1.049 205 V CB -0.832 30.994 31.823 0.003 0.000 0.662 205 V HN 1.432 nan 8.190 nan 0.000 0.455 206 A N 1.242 124.066 122.820 0.007 0.000 1.933 206 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 206 A C 2.434 180.024 177.584 0.011 0.000 1.175 206 A CA 2.335 54.376 52.037 0.008 0.000 0.628 206 A CB -0.825 18.178 19.000 0.005 0.000 0.814 206 A HN 1.075 nan 8.150 nan 0.000 0.444 207 S N -1.664 114.042 115.700 0.010 0.000 2.572 207 S HA 0.529 4.999 4.470 -0.000 0.000 0.228 207 S C 0.118 174.729 174.600 0.019 0.000 0.963 207 S CA -0.490 57.718 58.200 0.013 0.000 0.939 207 S CB -0.381 62.825 63.200 0.010 0.000 0.804 207 S HN 0.286 nan 8.310 nan 0.000 0.480 208 L N 1.023 122.258 121.223 0.021 0.000 2.370 208 L HA 0.613 4.953 4.340 -0.000 0.000 0.266 208 L C -0.523 176.370 176.870 0.037 0.000 1.002 208 L CA -0.576 54.280 54.840 0.027 0.000 0.818 208 L CB 2.329 44.399 42.059 0.018 0.000 1.325 208 L HN 0.205 nan 8.230 nan 0.000 0.418 209 E N 1.739 121.970 120.200 0.051 0.000 2.165 209 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 209 E C -1.811 174.832 176.600 0.071 0.000 0.889 209 E CA -0.535 55.906 56.400 0.068 0.000 0.756 209 E CB 2.220 31.974 29.700 0.090 0.000 1.131 209 E HN 0.296 nan 8.360 nan 0.000 0.411 210 V N 2.198 122.147 119.914 0.059 0.000 2.709 210 V HA 0.876 4.996 4.120 -0.000 0.000 0.308 210 V C -0.627 175.483 176.094 0.026 0.000 1.062 210 V CA -0.622 61.709 62.300 0.051 0.000 0.901 210 V CB 1.577 33.408 31.823 0.014 0.000 1.003 210 V HN 0.808 nan 8.190 nan 0.000 0.425 211 A N 3.170 126.016 122.820 0.042 0.000 2.612 211 A HA 0.970 5.290 4.320 -0.000 0.000 0.293 211 A C -1.116 176.476 177.584 0.014 0.000 1.075 211 A CA -0.364 51.612 52.037 -0.102 0.000 0.680 211 A CB 2.146 20.950 19.000 -0.327 0.000 1.279 211 A HN 1.779 nan 8.150 nan 0.000 0.411 212 V N -1.319 118.535 119.914 -0.101 0.000 3.040 212 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 212 V C -0.740 175.401 176.094 0.078 0.000 1.115 212 V CA -0.884 61.461 62.300 0.074 0.000 0.998 212 V CB 1.804 33.702 31.823 0.126 0.000 1.042 212 V HN 0.805 nan 8.190 nan 0.000 0.433 213 L N 2.717 124.067 121.223 0.212 0.000 2.287 213 L HA 0.447 4.787 4.340 -0.000 0.000 0.280 213 L C -0.433 176.518 176.870 0.135 0.000 1.055 213 L CA -0.137 54.840 54.840 0.228 0.000 0.863 213 L CB 0.772 42.998 42.059 0.278 0.000 1.245 213 L HN 0.799 nan 8.230 nan 0.000 0.432 214 D N 2.637 123.105 120.400 0.113 0.000 2.339 214 D HA 0.202 4.842 4.640 -0.000 0.000 0.241 214 D C 0.927 177.270 176.300 0.072 0.000 1.183 214 D CA -0.129 53.922 54.000 0.086 0.000 0.859 214 D CB 1.962 42.816 40.800 0.091 0.000 1.067 214 D HN 0.531 nan 8.370 nan 0.000 0.484 215 A N 4.314 127.149 122.820 0.025 0.000 2.070 215 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 215 A C 1.871 179.522 177.584 0.112 0.000 1.159 215 A CA 1.051 53.111 52.037 0.038 0.000 0.656 215 A CB -0.403 18.580 19.000 -0.028 0.000 0.800 215 A HN 0.616 nan 8.150 nan 0.000 0.453 216 N N -0.334 118.436 118.700 0.117 0.000 2.515 216 N HA -0.040 4.700 4.740 -0.000 0.000 0.185 216 N C 0.348 176.010 175.510 0.255 0.000 1.109 216 N CA 0.123 53.297 53.050 0.207 0.000 0.903 216 N CB -0.019 38.548 38.487 0.135 0.000 0.969 216 N HN 0.177 nan 8.380 nan 0.000 0.450 217 R N 1.014 121.608 120.500 0.156 0.000 2.438 217 R HA 0.126 4.466 4.340 -0.000 0.000 0.287 217 R C -1.462 174.846 176.300 0.014 0.000 1.077 217 R CA -1.636 54.501 56.100 0.062 0.000 1.034 217 R CB 0.126 30.462 30.300 0.061 0.000 0.993 217 R HN 0.203 nan 8.270 nan 0.000 0.459 218 P HA -0.175 nan 4.420 nan 0.000 0.215 218 P C 0.795 178.056 177.300 -0.064 0.000 1.157 218 P CA 1.594 64.459 63.100 -0.393 0.000 0.874 218 P CB 0.522 31.969 31.700 -0.422 0.000 0.790 219 R N -1.493 118.996 120.500 -0.018 0.000 2.789 219 R HA 0.201 4.541 4.340 -0.000 0.000 0.166 219 R C 0.649 176.975 176.300 0.043 0.000 0.957 219 R CA -0.145 55.978 56.100 0.037 0.000 1.084 219 R CB 0.594 30.901 30.300 0.011 0.000 1.312 219 R HN -0.103 nan 8.270 nan 0.000 0.546 220 R N 1.065 121.582 120.500 0.028 0.000 2.220 220 R HA 0.266 4.606 4.340 -0.000 0.000 0.340 220 R C 0.397 176.756 176.300 0.099 0.000 1.076 220 R CA 0.200 56.332 56.100 0.054 0.000 0.920 220 R CB 1.521 31.849 30.300 0.046 0.000 1.062 220 R HN 0.357 nan 8.270 nan 0.000 0.469 221 A N 4.549 127.447 122.820 0.130 0.000 1.968 221 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 221 A C 0.601 178.302 177.584 0.196 0.000 1.169 221 A CA 0.346 52.473 52.037 0.149 0.000 0.638 221 A CB -0.083 19.004 19.000 0.145 0.000 0.812 221 A HN 0.640 nan 8.150 nan 0.000 0.446 222 F N 0.951 120.963 119.950 0.103 0.000 2.578 222 F HA 0.364 4.891 4.527 -0.000 0.000 0.381 222 F C 0.690 176.550 175.800 0.100 0.000 1.069 222 F CA 0.437 58.510 58.000 0.123 0.000 1.231 222 F CB 0.248 39.310 39.000 0.104 0.000 1.086 222 F HN 0.194 nan 8.300 nan 0.000 0.564 223 R N 5.957 126.201 120.500 -0.427 0.000 2.522 223 R HA 0.363 4.703 4.340 -0.000 0.000 0.283 223 R C -1.134 174.937 176.300 -0.382 0.000 1.074 223 R CA -0.805 55.153 56.100 -0.237 0.000 0.925 223 R CB 1.122 31.377 30.300 -0.075 0.000 1.205 223 R HN 0.727 nan 8.270 nan 0.000 0.436 224 R N 4.012 124.386 120.500 -0.210 0.000 2.357 224 R HA 0.401 4.741 4.340 -0.000 0.000 0.296 224 R C -0.274 175.991 176.300 -0.059 0.000 1.052 224 R CA -0.258 55.764 56.100 -0.129 0.000 0.988 224 R CB 1.005 31.312 30.300 0.013 0.000 1.025 224 R HN 0.468 nan 8.270 nan 0.000 0.469 225 I N 3.050 123.593 120.570 -0.045 0.000 2.359 225 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 225 I C 0.193 176.306 176.117 -0.005 0.000 1.018 225 I CA -0.268 61.018 61.300 -0.024 0.000 1.173 225 I CB 1.516 39.496 38.000 -0.033 0.000 1.326 225 I HN 0.724 nan 8.210 nan 0.000 0.462 226 T N 1.406 115.962 114.554 0.003 0.000 2.804 226 T HA 0.813 5.163 4.350 -0.000 0.000 0.290 226 T C 0.548 175.253 174.700 0.008 0.000 1.099 226 T CA -0.103 62.003 62.100 0.011 0.000 1.011 226 T CB 1.599 70.480 68.868 0.022 0.000 1.291 226 T HN 0.852 nan 8.240 nan 0.000 0.523 227 G N 1.534 110.340 108.800 0.010 0.000 2.627 227 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.312 227 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.312 227 G C 1.279 176.181 174.900 0.004 0.000 1.299 227 G CA 2.151 47.256 45.100 0.008 0.000 0.989 227 G HN 2.034 nan 8.290 nan 0.000 0.547 228 S N 0.240 115.943 115.700 0.004 0.000 2.365 228 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 228 S C 2.767 177.366 174.600 -0.001 0.000 1.039 228 S CA 3.015 61.216 58.200 0.001 0.000 1.033 228 S CB -1.045 62.157 63.200 0.002 0.000 0.887 228 S HN 2.096 nan 8.310 nan 0.000 0.447 229 A N 2.133 124.953 122.820 0.000 0.000 1.892 229 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 229 A C 2.272 179.852 177.584 -0.007 0.000 1.188 229 A CA 1.857 53.892 52.037 -0.002 0.000 0.631 229 A CB -0.984 18.016 19.000 -0.000 0.000 0.822 229 A HN 0.522 nan 8.150 nan 0.000 0.447 230 L N -0.556 120.663 121.223 -0.007 0.000 2.046 230 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 230 L C 2.419 179.281 176.870 -0.012 0.000 1.077 230 L CA 2.775 57.608 54.840 -0.011 0.000 0.747 230 L CB -1.027 41.028 42.059 -0.006 0.000 0.896 230 L HN 0.488 nan 8.230 nan 0.000 0.432 231 Q N 0.241 120.036 119.800 -0.008 0.000 2.029 231 Q HA -0.255 4.085 4.340 -0.000 0.000 0.209 231 Q C 2.229 178.222 176.000 -0.011 0.000 0.999 231 Q CA 2.762 58.560 55.803 -0.008 0.000 0.857 231 Q CB -0.869 27.866 28.738 -0.005 0.000 0.926 231 Q HN 0.615 nan 8.270 nan 0.000 0.415 232 A N -0.459 122.355 122.820 -0.010 0.000 1.958 232 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 232 A C 1.748 179.322 177.584 -0.016 0.000 1.178 232 A CA 1.818 53.849 52.037 -0.011 0.000 0.642 232 A CB -0.686 18.309 19.000 -0.008 0.000 0.816 232 A HN 0.429 nan 8.150 nan 0.000 0.453 233 L N -0.675 120.535 121.223 -0.022 0.000 2.599 233 L HA 0.174 4.514 4.340 -0.000 0.000 0.230 233 L C 0.254 177.104 176.870 -0.033 0.000 1.141 233 L CA 0.428 55.249 54.840 -0.031 0.000 0.877 233 L CB -0.378 41.655 42.059 -0.043 0.000 1.009 233 L HN 0.203 nan 8.230 nan 0.000 0.447 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502