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 3krd_1_U 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 XXXXXXXVAS 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 0.000 174.604 174.600 0.007 0.000 1.055 8 S CA 0.000 58.203 58.200 0.006 0.000 1.107 8 S CB 0.000 63.204 63.200 0.006 0.000 0.593 9 P HA -0.222 nan 4.420 nan 0.000 0.219 9 P C 1.420 178.732 177.300 0.019 0.000 1.158 9 P CA 1.795 64.901 63.100 0.010 0.000 0.895 9 P CB 0.064 31.772 31.700 0.013 0.000 0.792 10 E N -1.127 119.088 120.200 0.024 0.000 2.150 10 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 10 E C 2.134 178.755 176.600 0.035 0.000 0.985 10 E CA 0.824 57.244 56.400 0.034 0.000 0.814 10 E CB -0.276 29.442 29.700 0.030 0.000 0.752 10 E HN 0.232 nan 8.360 nan 0.000 0.466 11 Q N 1.138 120.951 119.800 0.023 0.000 2.016 11 Q HA -0.084 4.255 4.340 -0.001 0.000 0.200 11 Q C 2.051 178.062 176.000 0.018 0.000 0.978 11 Q CA 1.875 57.690 55.803 0.021 0.000 0.833 11 Q CB -0.479 28.267 28.738 0.013 0.000 0.895 11 Q HN 0.214 nan 8.270 nan 0.000 0.427 12 A N 0.440 123.263 122.820 0.005 0.000 1.873 12 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 12 A C 2.190 179.767 177.584 -0.011 0.000 1.193 12 A CA 2.314 54.342 52.037 -0.015 0.000 0.629 12 A CB -0.895 18.086 19.000 -0.031 0.000 0.826 12 A HN 0.573 nan 8.150 nan 0.000 0.447 13 M N -0.543 119.069 119.600 0.021 0.000 2.108 13 M HA -0.224 4.256 4.480 -0.001 0.000 0.257 13 M C 2.159 178.549 176.300 0.149 0.000 1.071 13 M CA 2.405 57.759 55.300 0.089 0.000 1.093 13 M CB -0.284 32.389 32.600 0.122 0.000 1.345 13 M HN 0.476 nan 8.290 nan 0.000 0.403 14 R N -0.414 120.147 120.500 0.101 0.000 2.066 14 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 14 R C 2.111 178.462 176.300 0.085 0.000 1.131 14 R CA 1.976 58.138 56.100 0.103 0.000 0.955 14 R CB -0.304 30.037 30.300 0.068 0.000 0.851 14 R HN 0.537 nan 8.270 nan 0.000 0.432 15 E N -0.011 120.216 120.200 0.046 0.000 2.038 15 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 15 E C 2.209 178.820 176.600 0.018 0.000 1.000 15 E CA 1.493 57.907 56.400 0.023 0.000 0.803 15 E CB -0.016 29.686 29.700 0.002 0.000 0.750 15 E HN 0.330 nan 8.360 nan 0.000 0.448 16 R N 0.348 120.846 120.500 -0.003 0.000 2.094 16 R HA -0.157 4.182 4.340 -0.001 0.000 0.239 16 R C 2.653 179.013 176.300 0.099 0.000 1.137 16 R CA 1.517 57.593 56.100 -0.039 0.000 0.943 16 R CB -0.615 29.527 30.300 -0.262 0.000 0.850 16 R HN 0.049 nan 8.270 nan 0.000 0.433 17 S N 0.503 116.369 115.700 0.277 0.000 2.370 17 S HA -0.220 4.250 4.470 -0.001 0.000 0.226 17 S C 1.913 176.523 174.600 0.016 0.000 1.033 17 S CA 1.719 60.126 58.200 0.344 0.000 1.011 17 S CB -0.111 63.350 63.200 0.435 0.000 0.852 17 S HN 0.268 nan 8.310 nan 0.000 0.457 18 E N 1.253 121.476 120.200 0.039 0.000 2.028 18 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 18 E C 2.041 178.607 176.600 -0.057 0.000 0.988 18 E CA 1.399 57.796 56.400 -0.004 0.000 0.799 18 E CB -0.785 28.926 29.700 0.018 0.000 0.755 18 E HN 0.570 nan 8.360 nan 0.000 0.447 19 L N -0.341 120.855 121.223 -0.046 0.000 2.089 19 L HA -0.263 4.077 4.340 -0.001 0.000 0.213 19 L C 2.168 178.976 176.870 -0.102 0.000 1.079 19 L CA 1.858 56.666 54.840 -0.053 0.000 0.758 19 L CB -0.384 41.654 42.059 -0.034 0.000 0.891 19 L HN 0.278 nan 8.230 nan 0.000 0.433 20 A N -0.389 122.307 122.820 -0.207 0.000 1.854 20 A HA -0.217 4.103 4.320 -0.001 0.000 0.214 20 A C 2.403 179.765 177.584 -0.370 0.000 1.192 20 A CA 1.478 53.294 52.037 -0.369 0.000 0.611 20 A CB -0.664 17.836 19.000 -0.833 0.000 0.832 20 A HN 0.429 nan 8.150 nan 0.000 0.442 21 R N -0.064 120.179 120.500 -0.428 0.000 2.103 21 R HA -0.172 4.167 4.340 -0.001 0.000 0.242 21 R C 2.175 178.442 176.300 -0.055 0.000 1.142 21 R CA 1.934 57.944 56.100 -0.150 0.000 0.960 21 R CB -0.241 30.041 30.300 -0.028 0.000 0.858 21 R HN 0.547 nan 8.270 nan 0.000 0.439 22 K N -1.125 119.241 120.400 -0.057 0.000 2.026 22 K HA -0.104 4.216 4.320 -0.001 0.000 0.208 22 K C 2.089 178.682 176.600 -0.013 0.000 1.048 22 K CA 1.419 57.693 56.287 -0.022 0.000 0.929 22 K CB -0.365 32.123 32.500 -0.020 0.000 0.713 22 K HN 0.311 nan 8.250 nan 0.000 0.439 23 G N 1.599 110.385 108.800 -0.024 0.000 2.440 23 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 23 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 23 G C 1.502 176.416 174.900 0.023 0.000 1.154 23 G CA 0.867 45.966 45.100 -0.002 0.000 0.767 23 G HN 0.169 nan 8.290 nan 0.000 0.552 24 I N 1.284 121.868 120.570 0.023 0.000 2.394 24 I HA -0.112 4.058 4.170 -0.001 0.000 0.251 24 I C 3.236 179.381 176.117 0.047 0.000 1.136 24 I CA 0.759 62.091 61.300 0.054 0.000 1.425 24 I CB -0.199 37.846 38.000 0.076 0.000 1.079 24 I HN 0.242 nan 8.210 nan 0.000 0.425 25 A N 1.987 124.827 122.820 0.034 0.000 1.877 25 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 25 A C 2.339 179.941 177.584 0.030 0.000 1.186 25 A CA 1.677 53.732 52.037 0.031 0.000 0.620 25 A CB -0.642 18.372 19.000 0.024 0.000 0.822 25 A HN 0.538 nan 8.150 nan 0.000 0.443 26 R N -0.352 120.164 120.500 0.027 0.000 2.339 26 R HA 0.343 4.683 4.340 -0.001 0.000 0.199 26 R C 0.563 176.885 176.300 0.037 0.000 1.018 26 R CA 0.619 56.735 56.100 0.027 0.000 1.036 26 R CB -0.470 29.843 30.300 0.021 0.000 0.899 26 R HN 0.360 nan 8.270 nan 0.000 0.473 27 A N 1.492 124.341 122.820 0.048 0.000 2.282 27 A HA 0.397 4.716 4.320 -0.001 0.000 0.319 27 A C -0.545 177.072 177.584 0.055 0.000 1.121 27 A CA -0.865 51.211 52.037 0.065 0.000 0.836 27 A CB 0.791 19.847 19.000 0.093 0.000 1.146 27 A HN 0.275 nan 8.150 nan 0.000 0.494 28 K N 0.622 121.059 120.400 0.062 0.000 2.336 28 K HA 0.286 4.606 4.320 -0.001 0.000 0.262 28 K C -0.062 176.561 176.600 0.039 0.000 0.992 28 K CA 0.162 56.478 56.287 0.048 0.000 0.927 28 K CB 0.333 32.866 32.500 0.054 0.000 0.956 28 K HN 0.596 nan 8.250 nan 0.000 0.495 29 S N 0.579 116.296 115.700 0.029 0.000 2.617 29 S HA 0.429 4.899 4.470 -0.001 0.000 0.283 29 S C -0.510 174.102 174.600 0.019 0.000 1.189 29 S CA -0.939 57.274 58.200 0.021 0.000 1.036 29 S CB 1.373 64.584 63.200 0.019 0.000 1.014 29 S HN 0.292 nan 8.310 nan 0.000 0.522 30 V N 2.141 122.063 119.914 0.014 0.000 2.789 30 V HA 0.656 4.776 4.120 -0.001 0.000 0.311 30 V C -0.732 175.391 176.094 0.048 0.000 1.073 30 V CA -0.660 61.655 62.300 0.025 0.000 0.921 30 V CB 2.007 33.823 31.823 -0.012 0.000 1.009 30 V HN 0.634 nan 8.190 nan 0.000 0.426 31 V N 2.085 122.045 119.914 0.076 0.000 2.789 31 V HA 0.923 5.043 4.120 -0.001 0.000 0.311 31 V C -0.219 175.940 176.094 0.109 0.000 1.073 31 V CA -0.387 61.962 62.300 0.082 0.000 0.921 31 V CB 2.144 33.991 31.823 0.039 0.000 1.009 31 V HN 1.129 nan 8.190 nan 0.000 0.426 32 A N 5.201 128.074 122.820 0.088 0.000 2.356 32 A HA 1.020 5.339 4.320 -0.001 0.000 0.310 32 A C -1.243 176.353 177.584 0.020 0.000 1.075 32 A CA -0.479 51.532 52.037 -0.042 0.000 0.746 32 A CB 1.434 20.403 19.000 -0.052 0.000 1.221 32 A HN 1.185 nan 8.150 nan 0.000 0.443 33 L N -0.449 120.768 121.223 -0.009 0.000 2.518 33 L HA 0.950 5.290 4.340 -0.001 0.000 0.257 33 L C 0.009 176.991 176.870 0.186 0.000 0.980 33 L CA -0.904 54.043 54.840 0.178 0.000 0.837 33 L CB 1.443 43.733 42.059 0.386 0.000 1.410 33 L HN 0.887 nan 8.230 nan 0.000 0.410 34 A N 1.199 124.171 122.820 0.254 0.000 2.386 34 A HA 0.709 5.029 4.320 -0.001 0.000 0.248 34 A C -0.773 177.027 177.584 0.359 0.000 1.082 34 A CA 0.350 52.523 52.037 0.225 0.000 0.789 34 A CB 0.089 19.179 19.000 0.150 0.000 1.025 34 A HN 1.295 nan 8.150 nan 0.000 0.490 35 Y N -2.897 117.448 120.300 0.074 0.000 2.725 35 Y HA 0.579 5.128 4.550 -0.001 0.000 0.333 35 Y C 0.762 176.673 175.900 0.019 0.000 1.242 35 Y CA -0.341 57.775 58.100 0.027 0.000 1.059 35 Y CB 0.699 39.150 38.460 -0.016 0.000 1.306 35 Y HN 0.754 nan 8.280 nan 0.000 0.454 36 A N 0.921 123.681 122.820 -0.099 0.000 1.933 36 A HA 0.058 4.377 4.320 -0.001 0.000 0.218 36 A C 1.863 179.208 177.584 -0.400 0.000 1.175 36 A CA 1.994 53.928 52.037 -0.172 0.000 0.628 36 A CB -1.548 17.442 19.000 -0.016 0.000 0.814 36 A HN 1.317 nan 8.150 nan 0.000 0.444 37 G N -2.334 105.963 108.800 -0.839 0.000 2.712 37 G HA2 0.423 4.383 3.960 -0.001 0.000 0.212 37 G HA3 0.423 4.383 3.960 -0.001 0.000 0.212 37 G C 0.743 175.251 174.900 -0.653 0.000 1.142 37 G CA 0.931 45.657 45.100 -0.624 0.000 0.789 37 G HN 1.333 nan 8.290 nan 0.000 0.535 38 G N -1.458 106.744 108.800 -0.997 0.000 2.553 38 G HA2 0.294 4.254 3.960 -0.001 0.000 0.106 38 G HA3 0.294 4.254 3.960 -0.001 0.000 0.106 38 G C -1.598 173.155 174.900 -0.245 0.000 1.126 38 G CA 0.143 44.997 45.100 -0.411 0.000 1.075 38 G HN 0.533 nan 8.290 nan 0.000 0.472 39 V N 0.648 120.593 119.914 0.052 0.000 2.823 39 V HA 0.807 4.926 4.120 -0.001 0.000 0.312 39 V C -0.894 175.265 176.094 0.108 0.000 1.072 39 V CA -0.621 61.718 62.300 0.065 0.000 0.937 39 V CB 1.796 33.531 31.823 -0.148 0.000 1.013 39 V HN 0.986 nan 8.190 nan 0.000 0.430 40 L N 3.301 124.491 121.223 -0.056 0.000 2.365 40 L HA 0.750 5.090 4.340 -0.001 0.000 0.273 40 L C -1.598 175.098 176.870 -0.289 0.000 1.000 40 L CA 0.085 54.838 54.840 -0.146 0.000 0.819 40 L CB 1.637 43.568 42.059 -0.213 0.000 1.284 40 L HN 0.458 nan 8.230 nan 0.000 0.418 41 F N 4.558 124.535 119.950 0.045 0.000 2.467 41 F HA 0.715 5.242 4.527 -0.001 0.000 0.336 41 F C -0.430 175.383 175.800 0.021 0.000 1.123 41 F CA -0.660 57.371 58.000 0.052 0.000 0.964 41 F CB 2.136 41.193 39.000 0.095 0.000 1.136 41 F HN 0.141 nan 8.300 nan 0.000 0.447 42 V N 2.937 122.968 119.914 0.195 0.000 2.569 42 V HA 0.865 4.985 4.120 -0.001 0.000 0.301 42 V C -0.726 175.425 176.094 0.095 0.000 1.044 42 V CA -0.810 61.554 62.300 0.106 0.000 0.874 42 V CB 1.586 33.434 31.823 0.040 0.000 1.002 42 V HN 0.896 nan 8.190 nan 0.000 0.424 43 A N 3.030 125.898 122.820 0.080 0.000 2.475 43 A HA 0.765 5.085 4.320 -0.001 0.000 0.301 43 A C -0.545 177.067 177.584 0.048 0.000 1.059 43 A CA -0.651 51.422 52.037 0.059 0.000 0.710 43 A CB 1.583 20.616 19.000 0.056 0.000 1.288 43 A HN 0.822 nan 8.150 nan 0.000 0.408 44 E N 1.427 121.650 120.200 0.039 0.000 2.104 44 E HA 0.187 4.537 4.350 -0.001 0.000 0.278 44 E C -0.954 175.673 176.600 0.045 0.000 1.127 44 E CA -0.043 56.378 56.400 0.034 0.000 0.897 44 E CB 0.200 29.917 29.700 0.028 0.000 1.043 44 E HN 0.474 nan 8.360 nan 0.000 0.410 45 N N 6.192 124.918 118.700 0.044 0.000 2.581 45 N HA 0.188 4.927 4.740 -0.001 0.000 0.279 45 N C -2.245 173.284 175.510 0.032 0.000 1.124 45 N CA -1.819 51.260 53.050 0.049 0.000 0.833 45 N CB 1.646 40.174 38.487 0.068 0.000 1.338 45 N HN 0.226 nan 8.380 nan 0.000 0.533 46 P HA -0.054 nan 4.420 nan 0.000 0.217 46 P C 0.446 177.748 177.300 0.002 0.000 1.151 46 P CA 0.524 63.630 63.100 0.010 0.000 0.828 46 P CB 0.200 31.903 31.700 0.004 0.000 0.788 47 S N 0.498 116.194 115.700 -0.006 0.000 2.537 47 S HA 0.017 4.487 4.470 -0.001 0.000 0.286 47 S C 1.676 176.272 174.600 -0.006 0.000 1.299 47 S CA -0.481 57.705 58.200 -0.022 0.000 1.067 47 S CB 0.347 63.511 63.200 -0.061 0.000 0.864 47 S HN 0.137 nan 8.310 nan 0.000 0.494 48 R N 3.096 123.591 120.500 -0.008 0.000 2.075 48 R HA -0.045 4.295 4.340 -0.001 0.000 0.232 48 R C 1.892 178.199 176.300 0.012 0.000 1.126 48 R CA 1.729 57.832 56.100 0.005 0.000 0.963 48 R CB -0.774 29.527 30.300 0.001 0.000 0.858 48 R HN 0.699 nan 8.270 nan 0.000 0.435 49 S N 0.715 116.412 115.700 -0.004 0.000 2.497 49 S HA 0.220 4.689 4.470 -0.001 0.000 0.221 49 S C 0.975 175.580 174.600 0.009 0.000 1.037 49 S CA -0.571 57.633 58.200 0.007 0.000 0.920 49 S CB -0.083 63.116 63.200 -0.001 0.000 0.800 49 S HN 0.091 nan 8.310 nan 0.000 0.505 50 L N 2.224 123.415 121.223 -0.054 0.000 2.453 50 L HA 0.323 4.662 4.340 -0.001 0.000 0.272 50 L C 0.023 176.951 176.870 0.097 0.000 1.182 50 L CA 0.131 54.908 54.840 -0.105 0.000 0.858 50 L CB 0.318 42.136 42.059 -0.401 0.000 1.120 50 L HN 0.304 nan 8.230 nan 0.000 0.474 51 Q N 2.533 122.518 119.800 0.308 0.000 2.356 51 Q HA 0.310 4.649 4.340 -0.001 0.000 0.270 51 Q C -0.287 176.015 176.000 0.503 0.000 1.058 51 Q CA -0.747 55.259 55.803 0.338 0.000 0.802 51 Q CB 2.600 31.486 28.738 0.246 0.000 1.303 51 Q HN 0.456 nan 8.270 nan 0.000 0.444 52 K N 1.232 121.835 120.400 0.338 0.000 2.354 52 K HA 0.293 4.613 4.320 -0.001 0.000 0.194 52 K C 0.166 176.804 176.600 0.064 0.000 1.045 52 K CA 0.521 56.918 56.287 0.184 0.000 1.026 52 K CB 0.804 33.330 32.500 0.043 0.000 0.866 52 K HN 0.480 nan 8.250 nan 0.000 0.530 53 I N 0.708 121.348 120.570 0.118 0.000 2.465 53 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 53 I C -0.529 175.662 176.117 0.124 0.000 1.014 53 I CA -0.709 60.614 61.300 0.037 0.000 1.093 53 I CB 2.080 40.100 38.000 0.033 0.000 1.267 53 I HN -0.130 nan 8.210 nan 0.000 0.431 54 S N 4.359 120.067 115.700 0.013 0.000 2.570 54 S HA 0.305 4.774 4.470 -0.001 0.000 0.270 54 S C -1.160 173.019 174.600 -0.702 0.000 1.149 54 S CA -0.719 57.313 58.200 -0.279 0.000 0.837 54 S CB 1.890 64.996 63.200 -0.156 0.000 1.124 54 S HN 0.698 nan 8.310 nan 0.000 0.465 55 E N 2.235 121.712 120.200 -1.205 0.000 2.354 55 E HA 0.348 4.698 4.350 -0.001 0.000 0.269 55 E C -0.026 176.396 176.600 -0.296 0.000 1.036 55 E CA -0.357 55.507 56.400 -0.893 0.000 0.876 55 E CB 0.617 29.843 29.700 -0.790 0.000 1.009 55 E HN 0.674 nan 8.360 nan 0.000 0.416 56 L N 3.091 124.278 121.223 -0.060 0.000 2.515 56 L HA 0.277 4.616 4.340 -0.001 0.000 0.202 56 L C -0.043 176.955 176.870 0.214 0.000 1.056 56 L CA -0.023 54.860 54.840 0.073 0.000 0.847 56 L CB 0.466 42.630 42.059 0.174 0.000 1.131 56 L HN 0.607 nan 8.230 nan 0.000 0.484 57 Y N -0.807 119.520 120.300 0.045 0.000 2.840 57 Y HA 0.138 4.688 4.550 -0.001 0.000 0.324 57 Y C 0.410 176.362 175.900 0.087 0.000 1.378 57 Y CA -1.121 57.018 58.100 0.065 0.000 1.077 57 Y CB 0.731 39.243 38.460 0.087 0.000 1.361 57 Y HN -0.074 nan 8.280 nan 0.000 0.459 58 D N 0.385 120.663 120.400 -0.204 0.000 2.248 58 D HA -0.206 4.434 4.640 -0.001 0.000 0.189 58 D C 0.924 177.274 176.300 0.083 0.000 1.011 58 D CA 1.997 55.963 54.000 -0.056 0.000 0.868 58 D CB 0.136 40.926 40.800 -0.016 0.000 0.931 58 D HN 0.337 nan 8.370 nan 0.000 0.449 59 R N -0.428 120.144 120.500 0.120 0.000 2.596 59 R HA 0.284 4.623 4.340 -0.001 0.000 0.369 59 R C -0.494 175.902 176.300 0.161 0.000 1.042 59 R CA -0.132 56.016 56.100 0.079 0.000 1.120 59 R CB 0.775 31.000 30.300 -0.124 0.000 1.353 59 R HN 0.033 nan 8.270 nan 0.000 0.564 60 V N 0.309 120.360 119.914 0.228 0.000 2.448 60 V HA 0.714 4.833 4.120 -0.001 0.000 0.295 60 V C 0.497 176.765 176.094 0.290 0.000 1.025 60 V CA -0.932 61.526 62.300 0.264 0.000 0.859 60 V CB 1.872 33.852 31.823 0.260 0.000 0.988 60 V HN 0.294 nan 8.190 nan 0.000 0.431 61 G N 2.567 111.590 108.800 0.371 0.000 2.537 61 G HA2 0.774 4.734 3.960 -0.001 0.000 0.323 61 G HA3 0.774 4.734 3.960 -0.001 0.000 0.323 61 G C -1.698 173.372 174.900 0.283 0.000 1.207 61 G CA -0.583 44.731 45.100 0.357 0.000 0.976 61 G HN 0.590 nan 8.290 nan 0.000 0.487 62 F N 0.287 120.124 119.950 -0.189 0.000 2.578 62 F HA 0.737 5.263 4.527 -0.001 0.000 0.311 62 F C -0.425 175.111 175.800 -0.440 0.000 1.094 62 F CA -0.733 57.148 58.000 -0.199 0.000 0.923 62 F CB 2.130 41.067 39.000 -0.104 0.000 1.230 62 F HN 0.793 nan 8.300 nan 0.000 0.450 63 A N 3.799 126.093 122.820 -0.877 0.000 2.549 63 A HA 0.982 5.302 4.320 -0.001 0.000 0.297 63 A C -1.780 175.224 177.584 -0.968 0.000 1.061 63 A CA -0.124 51.493 52.037 -0.700 0.000 0.690 63 A CB 1.428 20.255 19.000 -0.289 0.000 1.287 63 A HN 1.709 nan 8.150 nan 0.000 0.402 64 A N 0.102 122.440 122.820 -0.802 0.000 2.594 64 A HA 1.019 5.338 4.320 -0.001 0.000 0.291 64 A C -0.544 176.599 177.584 -0.735 0.000 1.105 64 A CA -0.032 51.493 52.037 -0.853 0.000 0.694 64 A CB 1.305 19.658 19.000 -1.078 0.000 1.291 64 A HN 2.618 nan 8.150 nan 0.000 0.410 65 A N -0.407 122.137 122.820 -0.459 0.000 2.475 65 A HA 1.033 5.352 4.320 -0.001 0.000 0.301 65 A C 0.286 177.896 177.584 0.043 0.000 1.059 65 A CA 0.275 52.200 52.037 -0.187 0.000 0.710 65 A CB 1.214 20.168 19.000 -0.076 0.000 1.288 65 A HN 2.899 nan 8.150 nan 0.000 0.408 66 G N 0.478 109.411 108.800 0.222 0.000 2.265 66 G HA2 0.102 4.062 3.960 -0.001 0.000 0.246 66 G HA3 0.102 4.062 3.960 -0.001 0.000 0.246 66 G C -0.524 174.587 174.900 0.351 0.000 1.299 66 G CA -0.317 44.941 45.100 0.263 0.000 1.117 66 G HN 0.857 nan 8.290 nan 0.000 0.485 67 K N 0.545 121.061 120.400 0.193 0.000 2.378 67 K HA 0.371 4.690 4.320 -0.001 0.000 0.288 67 K C 1.311 177.782 176.600 -0.215 0.000 1.057 67 K CA -0.179 56.127 56.287 0.031 0.000 0.971 67 K CB 0.145 32.601 32.500 -0.073 0.000 0.975 67 K HN 0.443 nan 8.250 nan 0.000 0.475 68 F N 5.342 125.013 119.950 -0.465 0.000 2.027 68 F HA -0.364 4.162 4.527 -0.000 0.000 0.297 68 F C 1.734 177.002 175.800 -0.886 0.000 1.129 68 F CA 2.704 60.065 58.000 -1.064 0.000 1.195 68 F CB -0.470 38.252 39.000 -0.463 0.000 0.960 68 F HN 0.833 nan 8.300 nan 0.000 0.485 69 N N -0.552 117.893 118.700 -0.426 0.000 2.258 69 N HA -0.235 4.505 4.740 -0.001 0.000 0.187 69 N C 1.427 176.655 175.510 -0.470 0.000 1.012 69 N CA 1.854 54.656 53.050 -0.413 0.000 0.870 69 N CB -0.646 37.754 38.487 -0.145 0.000 0.977 69 N HN 0.580 nan 8.380 nan 0.000 0.434 70 E N -0.238 119.659 120.200 -0.505 0.000 2.086 70 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 70 E C 1.421 177.935 176.600 -0.143 0.000 0.975 70 E CA 1.044 57.126 56.400 -0.530 0.000 0.813 70 E CB -0.200 28.951 29.700 -0.916 0.000 0.768 70 E HN 0.699 nan 8.360 nan 0.000 0.457 71 F N 0.764 120.655 119.950 -0.098 0.000 2.615 71 F HA 0.160 4.686 4.527 -0.001 0.000 0.297 71 F C 1.518 177.301 175.800 -0.029 0.000 1.124 71 F CA 0.579 58.609 58.000 0.049 0.000 1.451 71 F CB -0.405 38.651 39.000 0.092 0.000 1.103 71 F HN -0.155 nan 8.300 nan 0.000 0.569 72 D N 0.493 120.651 120.400 -0.405 0.000 2.149 72 D HA -0.179 4.461 4.640 -0.001 0.000 0.201 72 D C 2.023 178.216 176.300 -0.179 0.000 0.972 72 D CA 1.134 54.896 54.000 -0.396 0.000 0.835 72 D CB -0.296 39.936 40.800 -0.947 0.000 0.966 72 D HN 0.166 nan 8.370 nan 0.000 0.476 73 N N -0.074 118.552 118.700 -0.123 0.000 2.069 73 N HA -0.123 4.617 4.740 -0.001 0.000 0.191 73 N C 1.979 177.550 175.510 0.101 0.000 1.031 73 N CA 0.845 53.906 53.050 0.018 0.000 0.852 73 N CB -0.156 38.405 38.487 0.122 0.000 1.018 73 N HN 0.302 nan 8.380 nan 0.000 0.423 74 L N 0.738 122.086 121.223 0.208 0.000 2.093 74 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 74 L C 2.703 179.699 176.870 0.210 0.000 1.085 74 L CA 0.719 55.742 54.840 0.306 0.000 0.755 74 L CB -0.350 41.942 42.059 0.389 0.000 0.904 74 L HN 0.171 nan 8.230 nan 0.000 0.435 75 R N 0.568 121.005 120.500 -0.106 0.000 2.080 75 R HA -0.176 4.164 4.340 -0.001 0.000 0.236 75 R C 2.503 178.662 176.300 -0.236 0.000 1.137 75 R CA 1.564 57.311 56.100 -0.587 0.000 0.943 75 R CB -0.087 29.780 30.300 -0.722 0.000 0.846 75 R HN 0.264 nan 8.270 nan 0.000 0.431 76 R N -0.738 119.688 120.500 -0.125 0.000 2.083 76 R HA -0.111 4.228 4.340 -0.001 0.000 0.237 76 R C 2.395 178.684 176.300 -0.019 0.000 1.137 76 R CA 1.494 57.554 56.100 -0.065 0.000 0.951 76 R CB -0.644 29.630 30.300 -0.044 0.000 0.851 76 R HN 0.414 nan 8.270 nan 0.000 0.434 77 G N -0.045 108.766 108.800 0.017 0.000 2.432 77 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 77 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 77 G C 1.456 176.356 174.900 0.000 0.000 1.135 77 G CA 0.868 45.983 45.100 0.025 0.000 0.767 77 G HN 0.471 nan 8.290 nan 0.000 0.550 78 G N 1.059 109.858 108.800 -0.002 0.000 2.404 78 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.215 78 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.215 78 G C 1.762 176.684 174.900 0.036 0.000 1.174 78 G CA 0.739 45.802 45.100 -0.062 0.000 0.780 78 G HN 0.429 nan 8.290 nan 0.000 0.537 79 I N 0.373 120.951 120.570 0.014 0.000 2.208 79 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 79 I C 2.839 178.989 176.117 0.056 0.000 1.097 79 I CA 1.472 62.795 61.300 0.038 0.000 1.363 79 I CB -0.188 37.804 38.000 -0.013 0.000 1.051 79 I HN 0.195 nan 8.210 nan 0.000 0.413 80 Q N 1.076 120.900 119.800 0.040 0.000 2.061 80 Q HA -0.272 4.068 4.340 -0.001 0.000 0.204 80 Q C 2.092 178.119 176.000 0.045 0.000 0.984 80 Q CA 2.108 57.932 55.803 0.036 0.000 0.846 80 Q CB -0.633 28.124 28.738 0.032 0.000 0.902 80 Q HN 0.523 nan 8.270 nan 0.000 0.421 81 F N -0.011 119.894 119.950 -0.076 0.000 2.146 81 F HA -0.070 4.456 4.527 -0.001 0.000 0.298 81 F C 1.889 177.624 175.800 -0.108 0.000 1.096 81 F CA 1.543 59.485 58.000 -0.097 0.000 1.275 81 F CB -0.484 38.422 39.000 -0.156 0.000 1.008 81 F HN 0.164 nan 8.300 nan 0.000 0.480 82 A N 0.149 122.983 122.820 0.024 0.000 1.873 82 A HA -0.176 4.144 4.320 -0.001 0.000 0.215 82 A C 1.946 179.381 177.584 -0.248 0.000 1.186 82 A CA 1.919 53.837 52.037 -0.199 0.000 0.616 82 A CB -1.049 17.912 19.000 -0.064 0.000 0.823 82 A HN 0.432 nan 8.150 nan 0.000 0.442 83 D N -0.523 119.894 120.400 0.029 0.000 2.123 83 D HA -0.096 4.543 4.640 -0.001 0.000 0.196 83 D C 2.004 178.332 176.300 0.046 0.000 0.992 83 D CA 1.851 55.936 54.000 0.142 0.000 0.833 83 D CB -0.677 40.191 40.800 0.113 0.000 0.954 83 D HN 0.392 nan 8.370 nan 0.000 0.455 84 T N 0.972 115.492 114.554 -0.057 0.000 2.777 84 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 84 T C 1.930 176.573 174.700 -0.096 0.000 1.040 84 T CA 0.781 62.842 62.100 -0.064 0.000 1.141 84 T CB 0.153 68.950 68.868 -0.119 0.000 0.868 84 T HN 0.002 nan 8.240 nan 0.000 0.444 85 R N 0.823 121.168 120.500 -0.259 0.000 2.075 85 R HA 0.055 4.395 4.340 -0.001 0.000 0.232 85 R C 2.795 179.082 176.300 -0.022 0.000 1.126 85 R CA 1.399 57.395 56.100 -0.173 0.000 0.963 85 R CB -1.367 28.697 30.300 -0.394 0.000 0.858 85 R HN 0.492 nan 8.270 nan 0.000 0.435 86 G N -0.696 108.051 108.800 -0.087 0.000 2.448 86 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.219 86 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.219 86 G C 1.389 176.371 174.900 0.137 0.000 1.127 86 G CA 0.435 45.571 45.100 0.059 0.000 0.766 86 G HN 0.365 nan 8.290 nan 0.000 0.552 87 Y N 1.492 121.791 120.300 -0.003 0.000 2.365 87 Y HA 0.322 4.872 4.550 -0.000 0.000 0.293 87 Y C 2.740 178.576 175.900 -0.107 0.000 1.119 87 Y CA 0.819 58.903 58.100 -0.028 0.000 1.203 87 Y CB -0.031 38.413 38.460 -0.026 0.000 1.026 87 Y HN 0.207 nan 8.280 nan 0.000 0.549 88 A N -1.175 121.495 122.820 -0.250 0.000 1.970 88 A HA 0.023 4.342 4.320 -0.001 0.000 0.216 88 A C 0.896 178.012 177.584 -0.781 0.000 1.170 88 A CA 1.107 52.821 52.037 -0.539 0.000 0.645 88 A CB -0.574 18.090 19.000 -0.560 0.000 0.816 88 A HN 0.514 nan 8.150 nan 0.000 0.447 89 Y N -1.226 118.991 120.300 -0.138 0.000 2.661 89 Y HA 0.511 5.061 4.550 -0.001 0.000 0.129 89 Y C 0.317 176.163 175.900 -0.089 0.000 0.900 89 Y CA -0.238 57.798 58.100 -0.106 0.000 1.715 89 Y CB -0.087 38.320 38.460 -0.087 0.000 1.115 89 Y HN 0.226 nan 8.280 nan 0.000 0.353 90 D N -1.756 118.731 120.400 0.145 0.000 2.596 90 D HA 0.344 4.983 4.640 -0.001 0.000 0.234 90 D C 0.346 176.725 176.300 0.132 0.000 1.181 90 D CA -0.524 53.529 54.000 0.089 0.000 0.856 90 D CB 1.479 42.317 40.800 0.063 0.000 1.498 90 D HN 0.177 nan 8.370 nan 0.000 0.446 91 R N 0.716 121.324 120.500 0.180 0.000 2.096 91 R HA -0.109 4.231 4.340 -0.001 0.000 0.240 91 R C 1.628 178.110 176.300 0.304 0.000 1.139 91 R CA 1.145 57.445 56.100 0.333 0.000 0.952 91 R CB -0.173 30.305 30.300 0.296 0.000 0.854 91 R HN 0.363 nan 8.270 nan 0.000 0.436 92 R N 0.576 121.179 120.500 0.170 0.000 2.357 92 R HA -0.067 4.273 4.340 -0.001 0.000 0.202 92 R C 0.857 177.216 176.300 0.099 0.000 1.047 92 R CA 0.658 56.825 56.100 0.112 0.000 1.034 92 R CB 0.039 30.310 30.300 -0.048 0.000 0.875 92 R HN 0.313 nan 8.270 nan 0.000 0.473 93 D N -0.159 120.285 120.400 0.074 0.000 2.350 93 D HA 0.002 4.642 4.640 -0.001 0.000 0.213 93 D C 0.034 176.324 176.300 -0.017 0.000 1.031 93 D CA 0.431 54.437 54.000 0.010 0.000 0.861 93 D CB 0.552 41.338 40.800 -0.023 0.000 0.926 93 D HN -0.058 nan 8.370 nan 0.000 0.520 94 V N 1.792 121.699 119.914 -0.012 0.000 2.530 94 V HA 0.240 4.360 4.120 -0.001 0.000 0.282 94 V C 0.721 176.834 176.094 0.033 0.000 1.048 94 V CA -0.002 62.236 62.300 -0.104 0.000 0.997 94 V CB 1.331 32.862 31.823 -0.485 0.000 0.987 94 V HN 0.148 nan 8.190 nan 0.000 0.477 95 T N 1.093 115.664 114.554 0.029 0.000 2.896 95 T HA 0.552 4.902 4.350 -0.001 0.000 0.297 95 T C 1.097 175.825 174.700 0.047 0.000 1.108 95 T CA 0.001 62.141 62.100 0.066 0.000 1.004 95 T CB 1.824 70.724 68.868 0.053 0.000 1.159 95 T HN 0.640 nan 8.240 nan 0.000 0.499 96 G N 0.339 109.185 108.800 0.077 0.000 2.422 96 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.218 96 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.218 96 G C 1.409 176.202 174.900 -0.177 0.000 1.146 96 G CA 0.727 45.864 45.100 0.061 0.000 0.769 96 G HN 0.862 nan 8.290 nan 0.000 0.547 97 R N 0.134 120.505 120.500 -0.216 0.000 2.091 97 R HA -0.108 4.232 4.340 -0.001 0.000 0.238 97 R C 2.665 178.788 176.300 -0.295 0.000 1.136 97 R CA 1.739 57.580 56.100 -0.430 0.000 0.959 97 R CB -0.317 29.890 30.300 -0.155 0.000 0.856 97 R HN 0.458 nan 8.270 nan 0.000 0.437 98 Q N 0.240 119.954 119.800 -0.144 0.000 2.030 98 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 98 Q C 2.345 178.228 176.000 -0.195 0.000 0.986 98 Q CA 1.833 57.578 55.803 -0.097 0.000 0.843 98 Q CB -0.180 28.581 28.738 0.038 0.000 0.904 98 Q HN 0.370 nan 8.270 nan 0.000 0.420 99 L N 0.182 121.311 121.223 -0.156 0.000 2.046 99 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 99 L C 2.533 179.288 176.870 -0.192 0.000 1.077 99 L CA 1.126 55.826 54.840 -0.233 0.000 0.747 99 L CB -0.587 41.464 42.059 -0.013 0.000 0.896 99 L HN 0.220 nan 8.230 nan 0.000 0.432 100 A N -0.125 122.603 122.820 -0.153 0.000 1.902 100 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 100 A C 2.173 179.686 177.584 -0.118 0.000 1.181 100 A CA 2.042 54.018 52.037 -0.103 0.000 0.623 100 A CB -0.727 18.006 19.000 -0.446 0.000 0.818 100 A HN 0.467 nan 8.150 nan 0.000 0.443 101 N N 0.357 118.930 118.700 -0.212 0.000 2.069 101 N HA -0.143 4.597 4.740 -0.001 0.000 0.191 101 N C 1.724 177.116 175.510 -0.197 0.000 1.031 101 N CA 1.882 54.828 53.050 -0.172 0.000 0.852 101 N CB -0.412 37.974 38.487 -0.168 0.000 1.018 101 N HN 0.213 nan 8.380 nan 0.000 0.423 102 V N 0.545 120.248 119.914 -0.352 0.000 2.295 102 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 102 V C 1.934 177.835 176.094 -0.322 0.000 1.049 102 V CA 1.475 63.480 62.300 -0.491 0.000 1.024 102 V CB -0.842 30.354 31.823 -1.045 0.000 0.648 102 V HN 0.256 nan 8.190 nan 0.000 0.447 103 Y N 0.681 120.870 120.300 -0.186 0.000 2.181 103 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 103 Y C 2.523 178.375 175.900 -0.080 0.000 1.146 103 Y CA 0.995 59.039 58.100 -0.092 0.000 1.164 103 Y CB -1.154 37.290 38.460 -0.027 0.000 0.982 103 Y HN 0.184 nan 8.280 nan 0.000 0.515 104 A N -0.219 122.639 122.820 0.063 0.000 1.865 104 A HA -0.308 4.012 4.320 -0.001 0.000 0.217 104 A C 2.251 179.825 177.584 -0.018 0.000 1.191 104 A CA 2.068 54.107 52.037 0.004 0.000 0.623 104 A CB -0.908 18.075 19.000 -0.028 0.000 0.826 104 A HN 0.531 nan 8.150 nan 0.000 0.444 105 Q N -1.009 118.764 119.800 -0.045 0.000 2.119 105 Q HA -0.148 4.191 4.340 -0.001 0.000 0.201 105 Q C 2.057 178.038 176.000 -0.033 0.000 0.972 105 Q CA 1.980 57.755 55.803 -0.046 0.000 0.847 105 Q CB -0.225 28.469 28.738 -0.072 0.000 0.903 105 Q HN 0.658 nan 8.270 nan 0.000 0.433 106 T N 1.376 115.908 114.554 -0.037 0.000 2.701 106 T HA -0.116 4.233 4.350 -0.001 0.000 0.263 106 T C 1.862 176.550 174.700 -0.021 0.000 1.040 106 T CA 1.148 63.230 62.100 -0.031 0.000 1.147 106 T CB -0.247 68.612 68.868 -0.014 0.000 0.865 106 T HN 0.225 nan 8.240 nan 0.000 0.426 107 L N 0.754 121.987 121.223 0.017 0.000 2.083 107 L HA -0.012 4.327 4.340 -0.001 0.000 0.209 107 L C 2.997 179.905 176.870 0.064 0.000 1.083 107 L CA 1.253 56.109 54.840 0.026 0.000 0.752 107 L CB -0.997 41.094 42.059 0.054 0.000 0.899 107 L HN 0.383 nan 8.230 nan 0.000 0.433 108 G N -0.701 108.120 108.800 0.036 0.000 2.476 108 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 108 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 108 G C 1.558 176.523 174.900 0.108 0.000 1.164 108 G CA 1.484 46.622 45.100 0.063 0.000 0.768 108 G HN 0.302 nan 8.290 nan 0.000 0.560 109 T N 1.290 115.872 114.554 0.047 0.000 2.746 109 T HA -0.034 4.316 4.350 -0.001 0.000 0.267 109 T C 2.402 177.120 174.700 0.031 0.000 1.039 109 T CA 1.044 63.163 62.100 0.031 0.000 1.142 109 T CB -0.163 68.703 68.868 -0.003 0.000 0.866 109 T HN 0.264 nan 8.240 nan 0.000 0.444 110 I N 0.409 120.979 120.570 0.000 0.000 2.127 110 I HA -0.178 3.992 4.170 -0.001 0.000 0.241 110 I C 2.156 178.316 176.117 0.071 0.000 1.075 110 I CA 1.515 62.795 61.300 -0.034 0.000 1.334 110 I CB -0.484 37.389 38.000 -0.211 0.000 1.040 110 I HN 0.132 nan 8.210 nan 0.000 0.405 111 F N 1.526 121.487 119.950 0.018 0.000 2.192 111 F HA -0.287 4.239 4.527 -0.001 0.000 0.301 111 F C 2.407 178.240 175.800 0.055 0.000 1.079 111 F CA 2.075 60.120 58.000 0.076 0.000 1.303 111 F CB -0.404 38.661 39.000 0.108 0.000 1.024 111 F HN -0.009 nan 8.300 nan 0.000 0.494 112 T N -0.623 113.971 114.554 0.068 0.000 2.837 112 T HA -0.056 4.294 4.350 -0.001 0.000 0.248 112 T C 1.513 176.182 174.700 -0.051 0.000 1.033 112 T CA 1.413 63.507 62.100 -0.010 0.000 1.150 112 T CB -0.099 68.809 68.868 0.068 0.000 0.865 112 T HN 0.289 nan 8.240 nan 0.000 0.425 113 E N 0.489 120.677 120.200 -0.020 0.000 2.476 113 E HA 0.163 4.513 4.350 -0.001 0.000 0.199 113 E C 0.554 177.141 176.600 -0.022 0.000 1.021 113 E CA -0.026 56.361 56.400 -0.022 0.000 0.907 113 E CB 0.454 30.148 29.700 -0.009 0.000 0.974 113 E HN 0.465 nan 8.360 nan 0.000 0.489 114 Q N 0.070 119.857 119.800 -0.021 0.000 2.221 114 Q HA 0.356 4.696 4.340 -0.001 0.000 0.242 114 Q C 0.955 176.951 176.000 -0.007 0.000 0.940 114 Q CA -0.137 55.666 55.803 -0.000 0.000 0.896 114 Q CB 1.554 30.308 28.738 0.027 0.000 1.226 114 Q HN 0.091 nan 8.270 nan 0.000 0.463 115 A N 2.724 125.550 122.820 0.010 0.000 1.869 115 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 115 A C 0.836 178.419 177.584 -0.002 0.000 1.203 115 A CA 1.730 53.768 52.037 0.002 0.000 0.638 115 A CB -0.019 18.989 19.000 0.014 0.000 0.831 115 A HN 0.593 nan 8.150 nan 0.000 0.450 116 K N -0.378 120.042 120.400 0.034 0.000 2.316 116 K HA 0.503 4.823 4.320 -0.001 0.000 0.251 116 K C -3.118 173.545 176.600 0.105 0.000 0.934 116 K CA -2.435 53.875 56.287 0.039 0.000 0.802 116 K CB 1.709 34.233 32.500 0.041 0.000 1.171 116 K HN -0.014 nan 8.250 nan 0.000 0.426 117 P HA 0.034 nan 4.420 nan 0.000 0.272 117 P C -1.229 176.276 177.300 0.341 0.000 1.240 117 P CA -0.195 63.038 63.100 0.221 0.000 0.791 117 P CB 0.243 32.081 31.700 0.229 0.000 0.978 118 Y N 0.796 121.199 120.300 0.173 0.000 2.393 118 Y HA 0.103 4.652 4.550 -0.000 0.000 0.338 118 Y C 0.980 176.964 175.900 0.139 0.000 1.029 118 Y CA -0.240 57.943 58.100 0.139 0.000 1.239 118 Y CB 0.049 38.602 38.460 0.154 0.000 1.170 118 Y HN 0.366 nan 8.280 nan 0.000 0.515 119 E N 3.809 124.083 120.200 0.123 0.000 1.972 119 E HA 0.314 4.664 4.350 -0.001 0.000 0.292 119 E C -0.693 175.993 176.600 0.143 0.000 1.193 119 E CA -0.286 56.164 56.400 0.083 0.000 1.228 119 E CB -0.049 29.663 29.700 0.020 0.000 1.167 119 E HN 0.389 nan 8.360 nan 0.000 0.479 120 V N -1.505 118.543 119.914 0.224 0.000 3.188 120 V HA 0.594 4.713 4.120 -0.001 0.000 0.305 120 V C -0.995 175.206 176.094 0.179 0.000 1.232 120 V CA -1.064 61.368 62.300 0.221 0.000 1.043 120 V CB 2.477 34.476 31.823 0.293 0.000 1.068 120 V HN 0.295 nan 8.190 nan 0.000 0.439 121 E N 1.352 121.592 120.200 0.067 0.000 2.278 121 E HA 0.708 5.058 4.350 -0.001 0.000 0.272 121 E C -1.832 174.683 176.600 -0.142 0.000 0.890 121 E CA -0.693 55.706 56.400 -0.001 0.000 0.770 121 E CB 2.117 31.827 29.700 0.016 0.000 1.212 121 E HN 0.841 nan 8.360 nan 0.000 0.415 122 L N 2.390 123.499 121.223 -0.190 0.000 2.319 122 L HA 0.723 5.062 4.340 -0.001 0.000 0.267 122 L C -0.678 176.026 176.870 -0.277 0.000 1.011 122 L CA -1.244 53.368 54.840 -0.380 0.000 0.818 122 L CB 2.011 43.771 42.059 -0.498 0.000 1.316 122 L HN 0.583 nan 8.230 nan 0.000 0.432 123 C N 2.069 121.158 119.300 -0.352 0.000 2.397 123 C HA 0.764 5.224 4.460 -0.001 0.000 0.325 123 C C -0.588 174.387 174.990 -0.025 0.000 1.201 123 C CA -0.344 58.611 59.018 -0.104 0.000 1.377 123 C CB 0.997 28.742 27.740 0.008 0.000 2.038 123 C HN 0.552 nan 8.230 nan 0.000 0.457 124 V N 5.709 125.715 119.914 0.154 0.000 2.417 124 V HA 0.849 4.969 4.120 -0.001 0.000 0.291 124 V C 0.519 176.839 176.094 0.376 0.000 1.024 124 V CA 0.032 62.500 62.300 0.280 0.000 0.861 124 V CB 1.407 33.403 31.823 0.288 0.000 0.985 124 V HN 1.177 nan 8.190 nan 0.000 0.436 125 A N 4.126 127.194 122.820 0.413 0.000 2.401 125 A HA 0.914 5.234 4.320 -0.001 0.000 0.310 125 A C -0.730 177.040 177.584 0.311 0.000 1.075 125 A CA -0.622 51.625 52.037 0.349 0.000 0.746 125 A CB 1.808 21.011 19.000 0.337 0.000 1.277 125 A HN 0.839 nan 8.150 nan 0.000 0.425 126 E N 0.626 120.959 120.200 0.222 0.000 2.308 126 E HA 0.589 4.938 4.350 -0.001 0.000 0.275 126 E C -1.175 175.481 176.600 0.093 0.000 0.890 126 E CA -0.715 55.788 56.400 0.171 0.000 0.754 126 E CB 2.128 31.934 29.700 0.177 0.000 1.207 126 E HN 0.912 nan 8.360 nan 0.000 0.426 127 V N 0.455 120.404 119.914 0.058 0.000 3.103 127 V HA 0.942 5.062 4.120 -0.001 0.000 0.318 127 V C 0.226 176.299 176.094 -0.035 0.000 1.114 127 V CA -0.463 61.843 62.300 0.011 0.000 1.020 127 V CB 1.153 32.985 31.823 0.015 0.000 1.085 127 V HN 0.849 nan 8.190 nan 0.000 0.446 128 A N 0.538 123.343 122.820 -0.026 0.000 2.386 128 A HA 0.417 4.737 4.320 -0.001 0.000 0.246 128 A C 0.329 177.892 177.584 -0.036 0.000 1.089 128 A CA -0.267 51.761 52.037 -0.015 0.000 0.790 128 A CB -0.357 18.651 19.000 0.014 0.000 1.042 128 A HN 1.004 nan 8.150 nan 0.000 0.497 129 H N -0.819 118.297 119.070 0.075 0.000 2.607 129 H HA 0.111 4.666 4.556 -0.001 0.000 0.367 129 H C -0.465 174.929 175.328 0.111 0.000 1.181 129 H CA 0.351 56.464 56.048 0.107 0.000 1.402 129 H CB 0.448 30.268 29.762 0.098 0.000 1.474 129 H HN 0.654 nan 8.280 nan 0.000 0.596 130 Y N 0.614 121.011 120.300 0.161 0.000 2.895 130 Y HA -0.051 4.499 4.550 -0.001 0.000 0.334 130 Y C 1.512 177.460 175.900 0.079 0.000 1.261 130 Y CA 1.473 59.629 58.100 0.093 0.000 1.560 130 Y CB -0.063 38.445 38.460 0.080 0.000 1.253 130 Y HN 0.970 nan 8.280 nan 0.000 0.582 131 G N 3.580 111.945 108.800 -0.724 0.000 2.228 131 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.270 131 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.270 131 G C 0.365 175.150 174.900 -0.193 0.000 0.976 131 G CA 0.539 45.324 45.100 -0.526 0.000 0.636 131 G HN 0.767 nan 8.290 nan 0.000 0.542 132 E N 0.071 120.222 120.200 -0.082 0.000 2.314 132 E HA 0.569 4.919 4.350 -0.001 0.000 0.262 132 E C -0.217 176.369 176.600 -0.024 0.000 1.093 132 E CA 0.142 56.536 56.400 -0.009 0.000 0.908 132 E CB 0.836 30.587 29.700 0.085 0.000 1.091 132 E HN 0.101 nan 8.360 nan 0.000 0.425 133 T N 2.537 117.085 114.554 -0.010 0.000 2.934 133 T HA 0.385 4.734 4.350 -0.001 0.000 0.328 133 T C -1.328 173.371 174.700 -0.003 0.000 1.068 133 T CA -0.601 61.489 62.100 -0.017 0.000 1.018 133 T CB 0.200 69.054 68.868 -0.024 0.000 1.009 133 T HN 0.435 nan 8.240 nan 0.000 0.471 134 K N 3.380 123.777 120.400 -0.004 0.000 2.546 134 K HA 0.458 4.777 4.320 -0.001 0.000 0.264 134 K C -0.840 175.751 176.600 -0.016 0.000 0.937 134 K CA -0.990 55.297 56.287 0.000 0.000 0.833 134 K CB 1.868 34.382 32.500 0.025 0.000 1.378 134 K HN 0.526 nan 8.250 nan 0.000 0.432 135 R N 3.557 124.043 120.500 -0.023 0.000 2.442 135 R HA 0.226 4.566 4.340 -0.001 0.000 0.291 135 R C -2.191 174.082 176.300 -0.046 0.000 1.069 135 R CA -1.227 54.848 56.100 -0.041 0.000 1.022 135 R CB 0.456 30.724 30.300 -0.053 0.000 0.976 135 R HN 0.389 nan 8.270 nan 0.000 0.443 136 P HA -0.051 nan 4.420 nan 0.000 0.267 136 P C -1.187 176.068 177.300 -0.075 0.000 1.201 136 P CA 0.445 63.515 63.100 -0.050 0.000 0.775 136 P CB 0.544 32.209 31.700 -0.058 0.000 0.854 137 E N 1.051 121.222 120.200 -0.049 0.000 2.248 137 E HA 0.558 4.908 4.350 -0.001 0.000 0.267 137 E C -0.925 175.590 176.600 -0.143 0.000 0.877 137 E CA -0.635 55.687 56.400 -0.130 0.000 0.759 137 E CB 1.470 31.166 29.700 -0.006 0.000 1.182 137 E HN 0.273 nan 8.360 nan 0.000 0.418 138 L N 2.864 123.876 121.223 -0.352 0.000 2.408 138 L HA 0.551 4.891 4.340 -0.001 0.000 0.268 138 L C -1.338 175.262 176.870 -0.449 0.000 0.986 138 L CA -0.892 53.812 54.840 -0.226 0.000 0.820 138 L CB 1.130 43.088 42.059 -0.168 0.000 1.303 138 L HN 0.541 nan 8.230 nan 0.000 0.411 139 Y N 1.264 121.566 120.300 0.003 0.000 2.462 139 Y HA 0.614 5.164 4.550 -0.001 0.000 0.346 139 Y C -0.274 175.613 175.900 -0.023 0.000 0.976 139 Y CA -0.746 57.348 58.100 -0.011 0.000 1.044 139 Y CB 2.364 40.834 38.460 0.016 0.000 1.230 139 Y HN 0.431 nan 8.280 nan 0.000 0.455 140 R N 2.739 123.299 120.500 0.099 0.000 2.480 140 R HA 0.724 5.064 4.340 -0.001 0.000 0.306 140 R C -2.077 174.229 176.300 0.010 0.000 0.958 140 R CA -0.635 55.477 56.100 0.020 0.000 0.861 140 R CB 0.768 31.054 30.300 -0.023 0.000 1.171 140 R HN 0.672 nan 8.270 nan 0.000 0.445 141 I N 3.127 123.682 120.570 -0.025 0.000 2.433 141 I HA 0.328 4.497 4.170 -0.001 0.000 0.292 141 I C 0.397 176.469 176.117 -0.076 0.000 1.001 141 I CA -0.388 60.888 61.300 -0.040 0.000 1.119 141 I CB 2.108 40.103 38.000 -0.009 0.000 1.289 141 I HN 0.659 nan 8.210 nan 0.000 0.438 142 T N 1.178 115.655 114.554 -0.127 0.000 2.948 142 T HA 0.340 4.690 4.350 -0.001 0.000 0.285 142 T C 1.155 175.730 174.700 -0.208 0.000 1.019 142 T CA -0.455 61.534 62.100 -0.185 0.000 1.013 142 T CB 0.672 69.331 68.868 -0.348 0.000 1.117 142 T HN 0.605 nan 8.240 nan 0.000 0.533 143 Y N 0.578 120.854 120.300 -0.040 0.000 2.348 143 Y HA -0.124 4.425 4.550 -0.001 0.000 0.285 143 Y C 1.556 177.375 175.900 -0.136 0.000 1.173 143 Y CA 1.566 59.666 58.100 -0.001 0.000 1.263 143 Y CB -0.966 37.537 38.460 0.071 0.000 0.974 143 Y HN 0.701 nan 8.280 nan 0.000 0.547 144 D N -0.864 119.088 120.400 -0.747 0.000 2.369 144 D HA 0.178 4.817 4.640 -0.001 0.000 0.211 144 D C 1.675 177.739 176.300 -0.394 0.000 1.077 144 D CA 0.542 54.014 54.000 -0.879 0.000 0.842 144 D CB 0.114 40.122 40.800 -1.320 0.000 0.947 144 D HN 0.531 nan 8.370 nan 0.000 0.509 145 G N 0.154 108.800 108.800 -0.256 0.000 2.144 145 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 145 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 145 G C 0.124 174.941 174.900 -0.137 0.000 0.988 145 G CA 0.102 45.123 45.100 -0.132 0.000 0.659 145 G HN 0.363 nan 8.290 nan 0.000 0.522 146 S N -0.063 115.514 115.700 -0.204 0.000 2.565 146 S HA 0.677 5.147 4.470 -0.001 0.000 0.276 146 S C 0.225 174.763 174.600 -0.103 0.000 1.326 146 S CA 0.082 58.188 58.200 -0.158 0.000 1.045 146 S CB 1.880 64.956 63.200 -0.207 0.000 0.918 146 S HN 0.728 nan 8.310 nan 0.000 0.505 147 I N 1.364 121.900 120.570 -0.058 0.000 2.785 147 I HA 0.802 4.972 4.170 -0.001 0.000 0.302 147 I C -1.156 174.965 176.117 0.006 0.000 1.069 147 I CA -0.697 60.599 61.300 -0.007 0.000 1.045 147 I CB 1.735 39.746 38.000 0.017 0.000 1.236 147 I HN 0.719 nan 8.210 nan 0.000 0.429 148 A N 4.544 127.387 122.820 0.039 0.000 2.565 148 A HA 0.505 4.824 4.320 -0.001 0.000 0.298 148 A C -2.114 175.455 177.584 -0.025 0.000 1.062 148 A CA -0.713 51.324 52.037 0.001 0.000 0.723 148 A CB 1.170 20.142 19.000 -0.047 0.000 1.282 148 A HN 0.676 nan 8.150 nan 0.000 0.400 149 D N 2.092 122.426 120.400 -0.110 0.000 2.280 149 D HA 0.497 5.136 4.640 -0.001 0.000 0.236 149 D C -0.522 175.598 176.300 -0.300 0.000 1.082 149 D CA -0.341 53.458 54.000 -0.336 0.000 0.834 149 D CB 1.222 41.683 40.800 -0.564 0.000 1.100 149 D HN 0.283 nan 8.370 nan 0.000 0.486 150 E N 2.609 122.618 120.200 -0.320 0.000 2.266 150 E HA 0.249 4.599 4.350 -0.001 0.000 0.277 150 E C -1.652 174.714 176.600 -0.390 0.000 1.018 150 E CA -2.131 54.069 56.400 -0.334 0.000 0.840 150 E CB 1.288 30.782 29.700 -0.342 0.000 1.082 150 E HN 0.273 nan 8.360 nan 0.000 0.395 151 P HA 0.068 nan 4.420 nan 0.000 0.226 151 P C 0.337 177.144 177.300 -0.821 0.000 1.161 151 P CA 1.052 63.790 63.100 -0.603 0.000 0.804 151 P CB 0.378 31.699 31.700 -0.631 0.000 0.829 152 H N -2.729 116.078 119.070 -0.439 0.000 2.735 152 H HA 0.330 4.886 4.556 -0.001 0.000 0.250 152 H C 0.268 175.411 175.328 -0.309 0.000 0.948 152 H CA 0.021 55.791 56.048 -0.464 0.000 1.137 152 H CB 0.381 29.638 29.762 -0.843 0.000 1.440 152 H HN 0.063 nan 8.280 nan 0.000 0.444 153 F N -1.549 118.292 119.950 -0.181 0.000 2.713 153 F HA 0.677 5.204 4.527 -0.000 0.000 0.311 153 F C -1.891 173.858 175.800 -0.084 0.000 1.141 153 F CA -1.576 56.362 58.000 -0.103 0.000 0.939 153 F CB 1.073 40.030 39.000 -0.073 0.000 1.325 153 F HN -0.273 nan 8.300 nan 0.000 0.453 154 V N 1.678 121.727 119.914 0.224 0.000 2.841 154 V HA 0.792 4.911 4.120 -0.001 0.000 0.310 154 V C -1.142 175.058 176.094 0.177 0.000 1.090 154 V CA -0.847 61.531 62.300 0.130 0.000 0.930 154 V CB 2.009 33.854 31.823 0.035 0.000 1.014 154 V HN 0.836 nan 8.190 nan 0.000 0.425 155 V N 5.009 125.008 119.914 0.141 0.000 2.709 155 V HA 0.681 4.801 4.120 -0.001 0.000 0.308 155 V C -0.459 175.666 176.094 0.052 0.000 1.062 155 V CA -0.405 61.954 62.300 0.097 0.000 0.901 155 V CB 1.906 33.791 31.823 0.103 0.000 1.003 155 V HN 0.908 nan 8.190 nan 0.000 0.425 156 M N 2.584 122.201 119.600 0.029 0.000 2.484 156 M HA 0.812 5.291 4.480 -0.001 0.000 0.289 156 M C 0.030 176.336 176.300 0.010 0.000 1.206 156 M CA -0.435 54.871 55.300 0.010 0.000 0.892 156 M CB 2.496 35.080 32.600 -0.028 0.000 1.712 156 M HN 0.976 nan 8.290 nan 0.000 0.462 157 G N 0.814 109.627 108.800 0.021 0.000 2.879 157 G HA2 0.373 4.332 3.960 -0.001 0.000 0.686 157 G HA3 0.373 4.332 3.960 -0.001 0.000 0.686 157 G C 0.075 174.994 174.900 0.032 0.000 1.115 157 G CA -0.094 45.023 45.100 0.029 0.000 0.770 157 G HN 1.713 nan 8.290 nan 0.000 0.601 158 G N 0.631 109.453 108.800 0.036 0.000 2.566 158 G HA2 0.248 4.207 3.960 -0.001 0.000 0.280 158 G HA3 0.248 4.207 3.960 -0.001 0.000 0.280 158 G C 0.811 175.729 174.900 0.030 0.000 1.225 158 G CA 1.295 46.414 45.100 0.031 0.000 0.966 158 G HN 2.825 nan 8.290 nan 0.000 0.560 159 T N -1.776 112.792 114.554 0.024 0.000 2.794 159 T HA 0.548 4.897 4.350 -0.001 0.000 0.304 159 T C 1.549 176.263 174.700 0.022 0.000 0.973 159 T CA 0.836 62.950 62.100 0.023 0.000 0.972 159 T CB 0.918 69.796 68.868 0.018 0.000 0.952 159 T HN 1.554 nan 8.240 nan 0.000 0.509 160 T N 1.063 115.634 114.554 0.028 0.000 2.852 160 T HA -0.037 4.313 4.350 -0.001 0.000 0.256 160 T C 1.531 176.249 174.700 0.030 0.000 1.038 160 T CA 0.494 62.613 62.100 0.031 0.000 1.141 160 T CB -0.422 68.471 68.868 0.041 0.000 0.869 160 T HN 0.632 nan 8.240 nan 0.000 0.439 161 E N 2.255 122.473 120.200 0.030 0.000 2.086 161 E HA -0.171 4.179 4.350 -0.001 0.000 0.205 161 E C -0.343 176.268 176.600 0.018 0.000 1.027 161 E CA 1.991 58.408 56.400 0.028 0.000 0.830 161 E CB -1.501 28.213 29.700 0.024 0.000 0.751 161 E HN 0.457 nan 8.360 nan 0.000 0.456 162 P HA -0.181 nan 4.420 nan 0.000 0.214 162 P C 1.475 178.768 177.300 -0.011 0.000 1.163 162 P CA 1.353 64.454 63.100 0.001 0.000 0.889 162 P CB -0.084 31.616 31.700 0.001 0.000 0.790 163 I N -1.193 119.371 120.570 -0.011 0.000 2.315 163 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 163 I C 2.326 178.409 176.117 -0.056 0.000 1.117 163 I CA 1.354 62.635 61.300 -0.032 0.000 1.404 163 I CB -0.949 37.040 38.000 -0.018 0.000 1.071 163 I HN -0.087 nan 8.210 nan 0.000 0.419 164 A N 1.604 124.418 122.820 -0.009 0.000 1.845 164 A HA -0.213 4.107 4.320 -0.001 0.000 0.215 164 A C 2.142 179.721 177.584 -0.008 0.000 1.195 164 A CA 1.945 53.999 52.037 0.028 0.000 0.616 164 A CB -0.784 18.278 19.000 0.104 0.000 0.832 164 A HN 0.412 nan 8.150 nan 0.000 0.443 165 N N 0.518 119.223 118.700 0.008 0.000 2.069 165 N HA -0.172 4.568 4.740 -0.001 0.000 0.191 165 N C 1.948 177.438 175.510 -0.033 0.000 1.031 165 N CA 1.665 54.718 53.050 0.005 0.000 0.852 165 N CB -0.634 37.858 38.487 0.008 0.000 1.018 165 N HN 0.483 nan 8.380 nan 0.000 0.423 166 A N 1.010 123.798 122.820 -0.052 0.000 1.940 166 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 166 A C 2.243 179.760 177.584 -0.112 0.000 1.176 166 A CA 1.115 53.112 52.037 -0.067 0.000 0.631 166 A CB -0.557 18.406 19.000 -0.062 0.000 0.814 166 A HN 0.196 nan 8.150 nan 0.000 0.446 167 L N -0.466 120.634 121.223 -0.206 0.000 2.162 167 L HA 0.035 4.375 4.340 -0.001 0.000 0.205 167 L C 2.255 178.932 176.870 -0.322 0.000 1.086 167 L CA 2.140 56.759 54.840 -0.367 0.000 0.778 167 L CB -0.534 41.087 42.059 -0.728 0.000 0.928 167 L HN 0.463 nan 8.230 nan 0.000 0.446 168 K N -0.435 119.845 120.400 -0.201 0.000 2.160 168 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 168 K C 1.631 178.268 176.600 0.062 0.000 1.047 168 K CA 2.055 58.387 56.287 0.074 0.000 0.930 168 K CB 0.072 32.652 32.500 0.132 0.000 0.720 168 K HN 0.484 nan 8.250 nan 0.000 0.450 169 E N -0.974 119.230 120.200 0.007 0.000 2.251 169 E HA -0.016 4.334 4.350 -0.001 0.000 0.194 169 E C 1.845 178.446 176.600 0.002 0.000 0.964 169 E CA 0.208 56.615 56.400 0.011 0.000 0.868 169 E CB 0.346 30.044 29.700 -0.003 0.000 0.828 169 E HN 0.123 nan 8.360 nan 0.000 0.481 170 S N 0.054 115.739 115.700 -0.026 0.000 2.368 170 S HA -0.122 4.348 4.470 -0.001 0.000 0.224 170 S C 0.482 175.069 174.600 -0.022 0.000 1.029 170 S CA 0.569 58.743 58.200 -0.043 0.000 0.988 170 S CB -0.136 63.015 63.200 -0.082 0.000 0.838 170 S HN 0.297 nan 8.310 nan 0.000 0.462 171 Y N 1.724 121.955 120.300 -0.114 0.000 2.442 171 Y HA 0.442 4.992 4.550 -0.001 0.000 0.330 171 Y C -0.143 175.736 175.900 -0.035 0.000 1.129 171 Y CA -0.149 57.910 58.100 -0.069 0.000 1.365 171 Y CB 0.342 38.777 38.460 -0.042 0.000 1.233 171 Y HN 0.236 nan 8.280 nan 0.000 0.529 172 A N 6.108 128.724 122.820 -0.340 0.000 2.393 172 A HA 0.336 4.655 4.320 -0.001 0.000 0.306 172 A C -0.863 176.531 177.584 -0.316 0.000 1.050 172 A CA -0.900 51.051 52.037 -0.143 0.000 0.724 172 A CB 0.995 19.930 19.000 -0.108 0.000 1.248 172 A HN 0.826 nan 8.150 nan 0.000 0.424 173 E N 1.020 121.291 120.200 0.119 0.000 2.415 173 E HA 0.066 4.416 4.350 -0.001 0.000 0.262 173 E C -0.224 176.416 176.600 0.066 0.000 1.038 173 E CA 0.307 56.854 56.400 0.245 0.000 0.921 173 E CB 0.132 29.992 29.700 0.268 0.000 0.950 173 E HN 0.644 nan 8.360 nan 0.000 0.438 174 N N 0.110 118.865 118.700 0.092 0.000 2.735 174 N HA -0.213 4.526 4.740 -0.001 0.000 0.248 174 N C -1.127 174.395 175.510 0.020 0.000 1.083 174 N CA 0.828 53.905 53.050 0.045 0.000 0.703 174 N CB -1.289 37.219 38.487 0.036 0.000 1.005 174 N HN 0.506 nan 8.380 nan 0.000 0.550 175 A N -0.338 122.480 122.820 -0.003 0.000 2.346 175 A HA 0.595 4.915 4.320 -0.001 0.000 0.252 175 A C 1.031 178.677 177.584 0.104 0.000 1.089 175 A CA 0.280 52.312 52.037 -0.008 0.000 0.797 175 A CB 0.336 19.270 19.000 -0.111 0.000 1.047 175 A HN 0.609 nan 8.150 nan 0.000 0.494 176 S N -0.073 115.660 115.700 0.055 0.000 2.634 176 S HA 0.262 4.731 4.470 -0.001 0.000 0.261 176 S C 1.025 175.633 174.600 0.014 0.000 1.271 176 S CA 0.054 58.306 58.200 0.087 0.000 0.985 176 S CB 0.458 63.672 63.200 0.024 0.000 0.968 176 S HN 1.128 nan 8.310 nan 0.000 0.568 177 L N 1.422 122.632 121.223 -0.021 0.000 2.046 177 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 177 L C 2.510 179.244 176.870 -0.227 0.000 1.077 177 L CA 2.589 57.249 54.840 -0.301 0.000 0.747 177 L CB -1.774 40.169 42.059 -0.193 0.000 0.896 177 L HN 1.005 nan 8.230 nan 0.000 0.432 178 T N -1.801 112.684 114.554 -0.116 0.000 2.777 178 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 178 T C 1.599 176.238 174.700 -0.101 0.000 1.040 178 T CA 1.291 63.333 62.100 -0.096 0.000 1.141 178 T CB -0.517 68.316 68.868 -0.059 0.000 0.868 178 T HN 0.341 nan 8.240 nan 0.000 0.444 179 D N 1.744 122.089 120.400 -0.092 0.000 2.117 179 D HA -0.011 4.628 4.640 -0.001 0.000 0.197 179 D C 2.494 178.717 176.300 -0.128 0.000 0.987 179 D CA 1.340 55.283 54.000 -0.095 0.000 0.829 179 D CB -0.422 40.328 40.800 -0.084 0.000 0.961 179 D HN 0.454 nan 8.370 nan 0.000 0.460 180 A N 1.033 123.756 122.820 -0.160 0.000 1.902 180 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 180 A C 2.186 179.668 177.584 -0.169 0.000 1.181 180 A CA 1.037 52.961 52.037 -0.188 0.000 0.623 180 A CB -0.702 18.141 19.000 -0.261 0.000 0.818 180 A HN 0.229 nan 8.150 nan 0.000 0.443 181 L N -0.253 120.861 121.223 -0.181 0.000 2.017 181 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 181 L C 2.426 179.239 176.870 -0.096 0.000 1.073 181 L CA 2.027 56.786 54.840 -0.136 0.000 0.745 181 L CB -0.647 41.333 42.059 -0.132 0.000 0.894 181 L HN 0.347 nan 8.230 nan 0.000 0.432 182 R N -0.603 119.842 120.500 -0.091 0.000 2.081 182 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 182 R C 2.345 178.600 176.300 -0.074 0.000 1.131 182 R CA 1.877 57.934 56.100 -0.072 0.000 0.960 182 R CB -0.414 29.847 30.300 -0.066 0.000 0.856 182 R HN 0.412 nan 8.270 nan 0.000 0.436 183 I N 0.300 120.815 120.570 -0.091 0.000 2.226 183 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 183 I C 2.496 178.561 176.117 -0.087 0.000 1.100 183 I CA 1.262 62.505 61.300 -0.095 0.000 1.374 183 I CB -0.468 37.457 38.000 -0.126 0.000 1.057 183 I HN 0.241 nan 8.210 nan 0.000 0.413 184 A N 0.447 123.218 122.820 -0.082 0.000 1.902 184 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 184 A C 2.377 179.929 177.584 -0.053 0.000 1.181 184 A CA 1.615 53.612 52.037 -0.065 0.000 0.623 184 A CB -0.883 18.086 19.000 -0.052 0.000 0.818 184 A HN 0.264 nan 8.150 nan 0.000 0.443 185 V N -0.147 119.737 119.914 -0.050 0.000 2.343 185 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 185 V C 3.025 179.096 176.094 -0.038 0.000 1.051 185 V CA 1.872 64.150 62.300 -0.037 0.000 1.036 185 V CB -1.272 30.530 31.823 -0.035 0.000 0.654 185 V HN 0.613 nan 8.190 nan 0.000 0.451 186 A N 0.141 122.933 122.820 -0.047 0.000 1.902 186 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 186 A C 2.420 179.975 177.584 -0.047 0.000 1.181 186 A CA 1.988 53.999 52.037 -0.044 0.000 0.623 186 A CB -0.763 18.208 19.000 -0.049 0.000 0.818 186 A HN 0.570 nan 8.150 nan 0.000 0.443 187 A N -0.931 121.852 122.820 -0.063 0.000 1.972 187 A HA 0.009 4.329 4.320 -0.001 0.000 0.219 187 A C 2.040 179.594 177.584 -0.049 0.000 1.169 187 A CA 1.586 53.580 52.037 -0.072 0.000 0.635 187 A CB -0.476 18.456 19.000 -0.114 0.000 0.810 187 A HN 0.429 nan 8.150 nan 0.000 0.446 188 L N -0.346 120.854 121.223 -0.038 0.000 2.046 188 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 188 L C 2.554 179.415 176.870 -0.015 0.000 1.077 188 L CA 1.686 56.513 54.840 -0.020 0.000 0.747 188 L CB -0.507 41.545 42.059 -0.013 0.000 0.896 188 L HN 0.332 nan 8.230 nan 0.000 0.432 189 R N -1.207 119.283 120.500 -0.018 0.000 2.096 189 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 189 R C 2.216 178.509 176.300 -0.012 0.000 1.127 189 R CA 1.152 57.244 56.100 -0.013 0.000 0.968 189 R CB -0.532 29.758 30.300 -0.015 0.000 0.861 189 R HN 0.427 nan 8.270 nan 0.000 0.440 190 A N 1.052 123.862 122.820 -0.016 0.000 1.978 190 A HA -0.058 4.262 4.320 -0.001 0.000 0.220 190 A C 1.423 179.004 177.584 -0.006 0.000 1.170 190 A CA 1.521 53.550 52.037 -0.013 0.000 0.636 190 A CB -0.788 18.201 19.000 -0.018 0.000 0.810 190 A HN 0.424 nan 8.150 nan 0.000 0.448 206 A N 2.107 124.932 122.820 0.007 0.000 2.172 206 A HA 0.072 4.392 4.320 -0.001 0.000 0.216 206 A C 2.151 179.742 177.584 0.012 0.000 1.154 206 A CA 2.138 54.181 52.037 0.010 0.000 0.701 206 A CB -0.761 18.244 19.000 0.007 0.000 0.789 206 A HN 1.443 nan 8.150 nan 0.000 0.465 207 S N -0.872 114.834 115.700 0.010 0.000 2.515 207 S HA 0.243 4.713 4.470 -0.001 0.000 0.231 207 S C 0.547 175.158 174.600 0.017 0.000 0.987 207 S CA 0.223 58.429 58.200 0.011 0.000 0.936 207 S CB -0.420 62.785 63.200 0.007 0.000 0.766 207 S HN 0.404 nan 8.310 nan 0.000 0.528 208 L N 0.460 121.695 121.223 0.019 0.000 2.309 208 L HA 0.599 4.939 4.340 -0.001 0.000 0.261 208 L C -0.373 176.520 176.870 0.038 0.000 1.021 208 L CA -0.690 54.167 54.840 0.027 0.000 0.823 208 L CB 2.020 44.091 42.059 0.020 0.000 1.366 208 L HN 0.086 nan 8.230 nan 0.000 0.423 209 E N 1.148 121.379 120.200 0.052 0.000 2.182 209 E HA 0.541 4.891 4.350 -0.001 0.000 0.258 209 E C -1.890 174.755 176.600 0.076 0.000 0.879 209 E CA -0.425 56.016 56.400 0.069 0.000 0.754 209 E CB 2.070 31.823 29.700 0.089 0.000 1.162 209 E HN 0.309 nan 8.360 nan 0.000 0.419 210 V N 2.537 122.488 119.914 0.062 0.000 2.604 210 V HA 0.901 5.021 4.120 -0.001 0.000 0.305 210 V C -0.479 175.638 176.094 0.038 0.000 1.043 210 V CA -0.474 61.860 62.300 0.057 0.000 0.888 210 V CB 1.555 33.388 31.823 0.017 0.000 0.995 210 V HN 0.806 nan 8.190 nan 0.000 0.429 211 A N 3.481 126.336 122.820 0.058 0.000 2.608 211 A HA 0.949 5.269 4.320 -0.001 0.000 0.292 211 A C -1.154 176.449 177.584 0.031 0.000 1.066 211 A CA -0.288 51.709 52.037 -0.066 0.000 0.676 211 A CB 2.084 20.957 19.000 -0.212 0.000 1.277 211 A HN 1.742 nan 8.150 nan 0.000 0.413 212 V N -1.437 118.419 119.914 -0.096 0.000 3.078 212 V HA 0.802 4.921 4.120 -0.001 0.000 0.311 212 V C -0.875 175.259 176.094 0.067 0.000 1.138 212 V CA -0.932 61.407 62.300 0.064 0.000 1.007 212 V CB 1.781 33.660 31.823 0.092 0.000 1.045 212 V HN 0.822 nan 8.190 nan 0.000 0.432 213 L N 2.624 123.968 121.223 0.202 0.000 2.270 213 L HA 0.472 4.812 4.340 -0.001 0.000 0.286 213 L C -0.495 176.457 176.870 0.138 0.000 1.059 213 L CA -0.096 54.871 54.840 0.212 0.000 0.839 213 L CB 0.782 43.001 42.059 0.267 0.000 1.221 213 L HN 0.802 nan 8.230 nan 0.000 0.431 214 D N 2.691 123.158 120.400 0.112 0.000 2.380 214 D HA 0.263 4.902 4.640 -0.001 0.000 0.230 214 D C 0.899 177.250 176.300 0.085 0.000 1.154 214 D CA -0.237 53.821 54.000 0.096 0.000 0.859 214 D CB 1.945 42.799 40.800 0.090 0.000 1.045 214 D HN 0.520 nan 8.370 nan 0.000 0.495 215 A N 4.472 127.323 122.820 0.050 0.000 2.070 215 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 215 A C 1.929 179.592 177.584 0.133 0.000 1.159 215 A CA 0.881 52.955 52.037 0.061 0.000 0.656 215 A CB -0.548 18.449 19.000 -0.006 0.000 0.800 215 A HN 0.772 nan 8.150 nan 0.000 0.453 216 N N -0.324 118.455 118.700 0.131 0.000 2.381 216 N HA -0.099 4.640 4.740 -0.001 0.000 0.182 216 N C 0.180 175.867 175.510 0.296 0.000 1.025 216 N CA 0.076 53.259 53.050 0.221 0.000 0.888 216 N CB -0.060 38.517 38.487 0.150 0.000 0.965 216 N HN 0.277 nan 8.380 nan 0.000 0.438 217 R N 1.029 121.625 120.500 0.160 0.000 2.623 217 R HA 0.026 4.366 4.340 -0.001 0.000 0.271 217 R C -1.521 174.754 176.300 -0.041 0.000 1.043 217 R CA -1.124 55.002 56.100 0.042 0.000 1.083 217 R CB 0.149 30.479 30.300 0.050 0.000 0.974 217 R HN 0.206 nan 8.270 nan 0.000 0.436 218 P HA -0.075 nan 4.420 nan 0.000 0.216 218 P C 0.885 178.146 177.300 -0.064 0.000 1.153 218 P CA 1.384 64.248 63.100 -0.394 0.000 0.848 218 P CB 0.340 31.819 31.700 -0.367 0.000 0.787 219 R N -2.200 118.293 120.500 -0.011 0.000 3.275 219 R HA 0.232 4.571 4.340 -0.001 0.000 0.154 219 R C 0.301 176.633 176.300 0.053 0.000 0.843 219 R CA -0.136 55.992 56.100 0.048 0.000 1.027 219 R CB 0.589 30.902 30.300 0.022 0.000 1.423 219 R HN -0.116 nan 8.270 nan 0.000 0.530 220 R N 1.066 121.585 120.500 0.032 0.000 2.248 220 R HA 0.277 4.616 4.340 -0.001 0.000 0.337 220 R C 0.495 176.853 176.300 0.097 0.000 1.106 220 R CA 0.134 56.267 56.100 0.054 0.000 0.959 220 R CB 1.538 31.863 30.300 0.041 0.000 1.075 220 R HN 0.337 nan 8.270 nan 0.000 0.480 221 A N 4.713 127.609 122.820 0.127 0.000 1.930 221 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 221 A C 0.673 178.368 177.584 0.185 0.000 1.175 221 A CA 0.582 52.706 52.037 0.146 0.000 0.627 221 A CB -0.159 18.929 19.000 0.146 0.000 0.815 221 A HN 0.647 nan 8.150 nan 0.000 0.443 222 F N 1.328 121.337 119.950 0.098 0.000 2.572 222 F HA 0.367 4.893 4.527 -0.001 0.000 0.370 222 F C 0.783 176.640 175.800 0.095 0.000 1.103 222 F CA 0.457 58.528 58.000 0.118 0.000 1.286 222 F CB 0.492 39.556 39.000 0.108 0.000 1.105 222 F HN 0.433 nan 8.300 nan 0.000 0.583 223 R N 5.021 125.180 120.500 -0.568 0.000 2.633 223 R HA 0.435 4.775 4.340 -0.001 0.000 0.255 223 R C -1.796 174.252 176.300 -0.420 0.000 1.106 223 R CA -1.075 54.848 56.100 -0.295 0.000 0.959 223 R CB 0.998 31.245 30.300 -0.087 0.000 1.259 223 R HN 0.646 nan 8.270 nan 0.000 0.453 224 R N 2.525 122.903 120.500 -0.204 0.000 2.410 224 R HA 0.437 4.776 4.340 -0.001 0.000 0.288 224 R C -0.259 176.008 176.300 -0.055 0.000 1.051 224 R CA -0.500 55.533 56.100 -0.113 0.000 1.021 224 R CB 1.103 31.416 30.300 0.021 0.000 1.032 224 R HN 0.488 nan 8.270 nan 0.000 0.481 225 I N 1.886 122.431 120.570 -0.041 0.000 2.359 225 I HA 0.180 4.349 4.170 -0.001 0.000 0.284 225 I C 0.184 176.298 176.117 -0.005 0.000 1.018 225 I CA -0.173 61.113 61.300 -0.024 0.000 1.173 225 I CB 1.718 39.699 38.000 -0.033 0.000 1.326 225 I HN 0.561 nan 8.210 nan 0.000 0.462 226 T N 3.351 117.906 114.554 0.002 0.000 2.906 226 T HA 0.739 5.089 4.350 -0.001 0.000 0.295 226 T C 0.589 175.293 174.700 0.007 0.000 1.075 226 T CA 0.424 62.531 62.100 0.010 0.000 1.005 226 T CB 1.670 70.550 68.868 0.020 0.000 1.136 226 T HN 0.923 nan 8.240 nan 0.000 0.498 227 G N 2.685 111.490 108.800 0.008 0.000 2.622 227 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.307 227 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.307 227 G C 1.440 176.341 174.900 0.002 0.000 1.226 227 G CA 1.839 46.943 45.100 0.006 0.000 0.997 227 G HN 2.016 nan 8.290 nan 0.000 0.551 228 S N 0.577 116.278 115.700 0.002 0.000 2.368 228 S HA 0.141 4.610 4.470 -0.001 0.000 0.225 228 S C 2.735 177.333 174.600 -0.002 0.000 1.030 228 S CA 2.679 60.878 58.200 -0.000 0.000 0.999 228 S CB -0.765 62.435 63.200 0.001 0.000 0.844 228 S HN 2.101 nan 8.310 nan 0.000 0.459 229 A N 1.823 124.642 122.820 -0.002 0.000 1.933 229 A HA 0.062 4.381 4.320 -0.001 0.000 0.218 229 A C 2.253 179.832 177.584 -0.009 0.000 1.175 229 A CA 1.609 53.644 52.037 -0.005 0.000 0.628 229 A CB -0.921 18.077 19.000 -0.003 0.000 0.814 229 A HN 0.556 nan 8.150 nan 0.000 0.444 230 L N -0.110 121.108 121.223 -0.008 0.000 2.046 230 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 230 L C 2.410 179.272 176.870 -0.013 0.000 1.077 230 L CA 2.595 57.428 54.840 -0.011 0.000 0.747 230 L CB -0.916 41.140 42.059 -0.005 0.000 0.896 230 L HN 0.611 nan 8.230 nan 0.000 0.432 231 Q N -0.970 118.824 119.800 -0.009 0.000 2.079 231 Q HA -0.173 4.167 4.340 -0.001 0.000 0.200 231 Q C 2.133 178.125 176.000 -0.012 0.000 0.974 231 Q CA 1.599 57.397 55.803 -0.010 0.000 0.840 231 Q CB -0.133 28.601 28.738 -0.006 0.000 0.898 231 Q HN 0.638 nan 8.270 nan 0.000 0.430 232 A N 0.435 123.249 122.820 -0.011 0.000 1.940 232 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 232 A C 1.839 179.414 177.584 -0.016 0.000 1.176 232 A CA 1.137 53.167 52.037 -0.011 0.000 0.631 232 A CB -0.502 18.493 19.000 -0.008 0.000 0.814 232 A HN 0.397 nan 8.150 nan 0.000 0.446 233 L N -0.532 120.678 121.223 -0.021 0.000 2.456 233 L HA 0.082 4.422 4.340 -0.001 0.000 0.224 233 L C 1.063 177.914 176.870 -0.032 0.000 1.148 233 L CA 0.717 55.538 54.840 -0.030 0.000 0.825 233 L CB -0.802 41.233 42.059 -0.040 0.000 0.937 233 L HN 0.313 nan 8.230 nan 0.000 0.450 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502