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_I 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 0.000 174.605 174.600 0.008 0.000 1.055 8 S CA 0.000 58.204 58.200 0.007 0.000 1.107 8 S CB 0.000 63.206 63.200 0.010 0.000 0.593 9 P HA -0.076 nan 4.420 nan 0.000 0.217 9 P C 1.285 178.600 177.300 0.024 0.000 1.150 9 P CA 1.060 64.167 63.100 0.013 0.000 0.832 9 P CB 0.264 31.974 31.700 0.016 0.000 0.787 10 E N -0.576 119.642 120.200 0.029 0.000 2.077 10 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 10 E C 2.103 178.727 176.600 0.040 0.000 0.989 10 E CA 1.049 57.474 56.400 0.041 0.000 0.800 10 E CB -0.202 29.519 29.700 0.036 0.000 0.746 10 E HN 0.178 nan 8.360 nan 0.000 0.452 11 Q N 0.875 120.691 119.800 0.026 0.000 2.079 11 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 11 Q C 1.904 177.913 176.000 0.015 0.000 0.974 11 Q CA 1.803 57.619 55.803 0.021 0.000 0.840 11 Q CB -0.311 28.435 28.738 0.013 0.000 0.898 11 Q HN 0.216 nan 8.270 nan 0.000 0.430 12 A N 0.109 122.931 122.820 0.004 0.000 1.902 12 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 12 A C 2.187 179.756 177.584 -0.024 0.000 1.181 12 A CA 1.650 53.675 52.037 -0.019 0.000 0.623 12 A CB -0.634 18.349 19.000 -0.030 0.000 0.818 12 A HN 0.545 nan 8.150 nan 0.000 0.443 13 M N -1.351 118.257 119.600 0.012 0.000 2.132 13 M HA -0.134 4.345 4.480 -0.000 0.000 0.263 13 M C 2.364 178.743 176.300 0.132 0.000 1.065 13 M CA 1.718 57.059 55.300 0.067 0.000 1.122 13 M CB -0.121 32.555 32.600 0.126 0.000 1.365 13 M HN 0.480 nan 8.290 nan 0.000 0.411 14 R N -0.023 120.534 120.500 0.095 0.000 2.081 14 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 14 R C 1.890 178.241 176.300 0.086 0.000 1.131 14 R CA 1.927 58.087 56.100 0.101 0.000 0.960 14 R CB -0.119 30.222 30.300 0.067 0.000 0.856 14 R HN 0.439 nan 8.270 nan 0.000 0.436 15 E N -0.324 119.903 120.200 0.044 0.000 2.072 15 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 15 E C 2.121 178.730 176.600 0.016 0.000 0.985 15 E CA 1.219 57.633 56.400 0.022 0.000 0.801 15 E CB 0.129 29.829 29.700 0.000 0.000 0.750 15 E HN 0.325 nan 8.360 nan 0.000 0.452 16 R N 0.091 120.588 120.500 -0.005 0.000 2.081 16 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 16 R C 2.603 178.970 176.300 0.113 0.000 1.131 16 R CA 1.389 57.465 56.100 -0.041 0.000 0.960 16 R CB -0.476 29.647 30.300 -0.294 0.000 0.856 16 R HN 0.030 nan 8.270 nan 0.000 0.436 17 S N 0.732 116.605 115.700 0.290 0.000 2.368 17 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 17 S C 1.911 176.511 174.600 0.000 0.000 1.029 17 S CA 1.256 59.650 58.200 0.323 0.000 0.988 17 S CB -0.045 63.435 63.200 0.466 0.000 0.838 17 S HN 0.176 nan 8.310 nan 0.000 0.462 18 E N 1.284 121.510 120.200 0.044 0.000 2.077 18 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 18 E C 1.975 178.547 176.600 -0.047 0.000 0.989 18 E CA 1.010 57.412 56.400 0.003 0.000 0.800 18 E CB -0.643 29.071 29.700 0.024 0.000 0.746 18 E HN 0.607 nan 8.360 nan 0.000 0.452 19 L N -0.468 120.727 121.223 -0.045 0.000 2.046 19 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 19 L C 2.116 178.923 176.870 -0.105 0.000 1.077 19 L CA 1.717 56.524 54.840 -0.055 0.000 0.747 19 L CB -0.310 41.727 42.059 -0.037 0.000 0.896 19 L HN 0.187 nan 8.230 nan 0.000 0.432 20 A N -0.302 122.394 122.820 -0.206 0.000 1.898 20 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 20 A C 2.424 179.783 177.584 -0.375 0.000 1.181 20 A CA 1.520 53.345 52.037 -0.353 0.000 0.620 20 A CB -0.594 17.985 19.000 -0.702 0.000 0.819 20 A HN 0.467 nan 8.150 nan 0.000 0.442 21 R N -0.089 120.178 120.500 -0.389 0.000 2.081 21 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 21 R C 2.080 178.346 176.300 -0.056 0.000 1.131 21 R CA 1.699 57.706 56.100 -0.154 0.000 0.960 21 R CB -0.209 30.065 30.300 -0.044 0.000 0.856 21 R HN 0.507 nan 8.270 nan 0.000 0.436 22 K N -0.959 119.408 120.400 -0.056 0.000 2.057 22 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 22 K C 2.028 178.619 176.600 -0.014 0.000 1.049 22 K CA 1.387 57.660 56.287 -0.022 0.000 0.931 22 K CB -0.262 32.226 32.500 -0.020 0.000 0.714 22 K HN 0.317 nan 8.250 nan 0.000 0.440 23 G N 1.378 110.162 108.800 -0.027 0.000 2.418 23 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 23 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 23 G C 1.502 176.414 174.900 0.020 0.000 1.158 23 G CA 0.588 45.685 45.100 -0.005 0.000 0.771 23 G HN 0.139 nan 8.290 nan 0.000 0.545 24 I N 1.313 121.894 120.570 0.018 0.000 2.315 24 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 24 I C 3.237 179.381 176.117 0.046 0.000 1.117 24 I CA 0.828 62.159 61.300 0.052 0.000 1.404 24 I CB -0.119 37.927 38.000 0.076 0.000 1.071 24 I HN 0.228 nan 8.210 nan 0.000 0.419 25 A N 1.685 124.525 122.820 0.033 0.000 1.902 25 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 25 A C 2.310 179.912 177.584 0.029 0.000 1.181 25 A CA 1.741 53.796 52.037 0.031 0.000 0.623 25 A CB -0.667 18.347 19.000 0.024 0.000 0.818 25 A HN 0.546 nan 8.150 nan 0.000 0.443 26 R N -0.441 120.075 120.500 0.027 0.000 2.339 26 R HA 0.358 4.698 4.340 -0.000 0.000 0.199 26 R C 0.572 176.894 176.300 0.037 0.000 1.018 26 R CA 0.617 56.733 56.100 0.027 0.000 1.036 26 R CB -0.448 29.864 30.300 0.020 0.000 0.899 26 R HN 0.355 nan 8.270 nan 0.000 0.473 27 A N 1.499 124.348 122.820 0.048 0.000 2.282 27 A HA 0.398 4.718 4.320 -0.000 0.000 0.319 27 A C -0.552 177.065 177.584 0.055 0.000 1.121 27 A CA -0.858 51.218 52.037 0.065 0.000 0.836 27 A CB 0.784 19.840 19.000 0.093 0.000 1.146 27 A HN 0.277 nan 8.150 nan 0.000 0.494 28 K N 0.627 121.064 120.400 0.062 0.000 2.336 28 K HA 0.296 4.616 4.320 -0.000 0.000 0.262 28 K C -0.079 176.544 176.600 0.038 0.000 0.992 28 K CA 0.137 56.452 56.287 0.048 0.000 0.927 28 K CB 0.359 32.891 32.500 0.053 0.000 0.956 28 K HN 0.593 nan 8.250 nan 0.000 0.495 29 S N 0.633 116.349 115.700 0.028 0.000 2.616 29 S HA 0.414 4.884 4.470 -0.000 0.000 0.277 29 S C -0.484 174.126 174.600 0.017 0.000 1.234 29 S CA -0.943 57.269 58.200 0.020 0.000 1.028 29 S CB 1.330 64.540 63.200 0.017 0.000 0.988 29 S HN 0.295 nan 8.310 nan 0.000 0.522 30 V N 2.179 122.099 119.914 0.011 0.000 2.789 30 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 30 V C -0.710 175.409 176.094 0.041 0.000 1.073 30 V CA -0.675 61.638 62.300 0.020 0.000 0.921 30 V CB 1.961 33.774 31.823 -0.017 0.000 1.009 30 V HN 0.629 nan 8.190 nan 0.000 0.426 31 V N 2.166 122.121 119.914 0.069 0.000 2.841 31 V HA 0.922 5.042 4.120 -0.000 0.000 0.310 31 V C -0.230 175.924 176.094 0.100 0.000 1.090 31 V CA -0.356 61.987 62.300 0.072 0.000 0.930 31 V CB 2.107 33.947 31.823 0.029 0.000 1.014 31 V HN 1.140 nan 8.190 nan 0.000 0.425 32 A N 5.377 128.242 122.820 0.075 0.000 2.374 32 A HA 1.000 5.320 4.320 -0.000 0.000 0.305 32 A C -1.302 176.273 177.584 -0.014 0.000 1.053 32 A CA -0.472 51.531 52.037 -0.057 0.000 0.726 32 A CB 1.422 20.376 19.000 -0.077 0.000 1.229 32 A HN 1.075 nan 8.150 nan 0.000 0.431 33 L N -0.067 121.135 121.223 -0.034 0.000 2.434 33 L HA 0.951 5.291 4.340 -0.000 0.000 0.260 33 L C 0.133 177.091 176.870 0.146 0.000 0.983 33 L CA -0.941 53.969 54.840 0.116 0.000 0.820 33 L CB 1.576 43.813 42.059 0.297 0.000 1.361 33 L HN 0.825 nan 8.230 nan 0.000 0.410 34 A N 1.480 124.409 122.820 0.183 0.000 2.462 34 A HA 0.623 4.943 4.320 -0.000 0.000 0.243 34 A C -0.752 177.051 177.584 0.365 0.000 1.076 34 A CA 0.282 52.425 52.037 0.176 0.000 0.773 34 A CB -0.094 18.978 19.000 0.119 0.000 1.010 34 A HN 1.094 nan 8.150 nan 0.000 0.493 35 Y N -1.925 118.431 120.300 0.093 0.000 2.744 35 Y HA 0.614 5.163 4.550 -0.000 0.000 0.330 35 Y C 0.853 176.764 175.900 0.019 0.000 1.263 35 Y CA -0.368 57.758 58.100 0.044 0.000 1.065 35 Y CB 0.775 39.239 38.460 0.007 0.000 1.306 35 Y HN 0.706 nan 8.280 nan 0.000 0.459 36 A N 0.793 123.663 122.820 0.083 0.000 1.940 36 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 36 A C 1.798 179.218 177.584 -0.274 0.000 1.176 36 A CA 1.961 53.967 52.037 -0.051 0.000 0.631 36 A CB -1.545 17.504 19.000 0.082 0.000 0.814 36 A HN 1.309 nan 8.150 nan 0.000 0.446 37 G N -2.424 106.008 108.800 -0.613 0.000 3.189 37 G HA2 0.475 4.435 3.960 -0.000 0.000 0.225 37 G HA3 0.475 4.435 3.960 -0.000 0.000 0.225 37 G C 0.618 175.135 174.900 -0.638 0.000 1.159 37 G CA 0.763 45.586 45.100 -0.462 0.000 0.763 37 G HN 1.385 nan 8.290 nan 0.000 0.549 38 G N -1.273 106.940 108.800 -0.977 0.000 2.384 38 G HA2 0.243 4.203 3.960 -0.000 0.000 0.150 38 G HA3 0.243 4.203 3.960 -0.000 0.000 0.150 38 G C -1.649 172.988 174.900 -0.438 0.000 1.269 38 G CA 0.034 44.827 45.100 -0.511 0.000 1.094 38 G HN 0.551 nan 8.290 nan 0.000 0.467 39 V N 0.699 120.541 119.914 -0.120 0.000 2.604 39 V HA 0.740 4.860 4.120 -0.000 0.000 0.305 39 V C -0.795 175.321 176.094 0.037 0.000 1.043 39 V CA -0.637 61.628 62.300 -0.059 0.000 0.888 39 V CB 1.602 33.300 31.823 -0.209 0.000 0.995 39 V HN 0.941 nan 8.190 nan 0.000 0.429 40 L N 5.061 126.291 121.223 0.012 0.000 2.307 40 L HA 0.704 5.044 4.340 -0.000 0.000 0.284 40 L C -1.320 175.391 176.870 -0.264 0.000 1.023 40 L CA 0.171 54.974 54.840 -0.061 0.000 0.810 40 L CB 1.252 43.274 42.059 -0.062 0.000 1.231 40 L HN 0.447 nan 8.230 nan 0.000 0.423 41 F N 4.717 124.701 119.950 0.057 0.000 2.444 41 F HA 0.690 5.217 4.527 0.000 0.000 0.342 41 F C -0.333 175.480 175.800 0.022 0.000 1.121 41 F CA -0.647 57.383 58.000 0.050 0.000 0.997 41 F CB 2.038 41.086 39.000 0.080 0.000 1.130 41 F HN 0.130 nan 8.300 nan 0.000 0.454 42 V N 2.908 122.940 119.914 0.197 0.000 2.668 42 V HA 0.866 4.986 4.120 -0.000 0.000 0.304 42 V C -0.723 175.427 176.094 0.094 0.000 1.071 42 V CA -0.821 61.544 62.300 0.109 0.000 0.894 42 V CB 1.581 33.432 31.823 0.048 0.000 1.008 42 V HN 0.900 nan 8.190 nan 0.000 0.425 43 A N 3.018 125.885 122.820 0.078 0.000 2.475 43 A HA 0.769 5.089 4.320 -0.000 0.000 0.301 43 A C -0.576 177.036 177.584 0.046 0.000 1.059 43 A CA -0.651 51.419 52.037 0.056 0.000 0.710 43 A CB 1.603 20.633 19.000 0.050 0.000 1.288 43 A HN 0.822 nan 8.150 nan 0.000 0.408 44 E N 1.527 121.749 120.200 0.038 0.000 2.104 44 E HA 0.196 4.546 4.350 -0.000 0.000 0.278 44 E C -0.991 175.635 176.600 0.044 0.000 1.127 44 E CA -0.068 56.352 56.400 0.034 0.000 0.897 44 E CB 0.229 29.946 29.700 0.028 0.000 1.043 44 E HN 0.476 nan 8.360 nan 0.000 0.410 45 N N 5.949 124.674 118.700 0.043 0.000 2.533 45 N HA 0.188 4.928 4.740 -0.000 0.000 0.289 45 N C -2.254 173.274 175.510 0.031 0.000 1.103 45 N CA -1.804 51.274 53.050 0.047 0.000 0.877 45 N CB 1.804 40.330 38.487 0.065 0.000 1.419 45 N HN 0.232 nan 8.380 nan 0.000 0.517 46 P HA -0.048 nan 4.420 nan 0.000 0.218 46 P C 0.508 177.811 177.300 0.005 0.000 1.152 46 P CA 0.525 63.631 63.100 0.010 0.000 0.826 46 P CB 0.243 31.946 31.700 0.005 0.000 0.790 47 S N -0.028 115.671 115.700 -0.001 0.000 2.549 47 S HA 0.044 4.514 4.470 -0.000 0.000 0.286 47 S C 1.510 176.109 174.600 -0.001 0.000 1.314 47 S CA -0.395 57.795 58.200 -0.016 0.000 1.062 47 S CB 0.332 63.503 63.200 -0.048 0.000 0.865 47 S HN -0.010 nan 8.310 nan 0.000 0.498 48 R N 2.999 123.495 120.500 -0.006 0.000 2.075 48 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 48 R C 1.484 177.792 176.300 0.012 0.000 1.126 48 R CA 1.443 57.546 56.100 0.006 0.000 0.963 48 R CB -0.431 29.870 30.300 0.001 0.000 0.858 48 R HN 0.573 nan 8.270 nan 0.000 0.435 49 S N 0.096 115.793 115.700 -0.005 0.000 2.559 49 S HA 0.283 4.753 4.470 -0.000 0.000 0.226 49 S C 0.025 174.621 174.600 -0.007 0.000 1.000 49 S CA -0.275 57.926 58.200 0.002 0.000 0.948 49 S CB 0.552 63.746 63.200 -0.010 0.000 0.870 49 S HN 0.044 nan 8.310 nan 0.000 0.497 50 L N 2.576 123.775 121.223 -0.041 0.000 2.305 50 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 50 L C -0.442 176.488 176.870 0.099 0.000 1.013 50 L CA -0.441 54.348 54.840 -0.084 0.000 0.819 50 L CB 1.475 43.298 42.059 -0.394 0.000 1.227 50 L HN 0.058 nan 8.230 nan 0.000 0.417 51 Q N 2.852 122.815 119.800 0.272 0.000 2.337 51 Q HA 0.388 4.728 4.340 -0.000 0.000 0.266 51 Q C -0.449 175.809 176.000 0.431 0.000 1.023 51 Q CA -0.816 55.160 55.803 0.288 0.000 0.829 51 Q CB 2.501 31.378 28.738 0.233 0.000 1.306 51 Q HN 0.505 nan 8.270 nan 0.000 0.449 52 K N 1.184 121.755 120.400 0.285 0.000 2.358 52 K HA 0.325 4.645 4.320 -0.000 0.000 0.197 52 K C 0.056 176.659 176.600 0.006 0.000 1.025 52 K CA 0.292 56.657 56.287 0.130 0.000 1.104 52 K CB 0.588 33.063 32.500 -0.041 0.000 0.855 52 K HN 0.453 nan 8.250 nan 0.000 0.531 53 I N 0.723 121.348 120.570 0.091 0.000 2.436 53 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 53 I C -0.725 175.461 176.117 0.115 0.000 1.010 53 I CA -0.736 60.574 61.300 0.015 0.000 1.098 53 I CB 2.094 40.116 38.000 0.036 0.000 1.266 53 I HN -0.108 nan 8.210 nan 0.000 0.434 54 S N 4.409 120.116 115.700 0.012 0.000 2.588 54 S HA 0.326 4.796 4.470 -0.000 0.000 0.275 54 S C -1.000 173.214 174.600 -0.644 0.000 1.130 54 S CA -0.662 57.369 58.200 -0.281 0.000 0.855 54 S CB 1.904 65.044 63.200 -0.101 0.000 1.116 54 S HN 0.682 nan 8.310 nan 0.000 0.472 55 E N 2.638 122.133 120.200 -1.175 0.000 2.338 55 E HA 0.277 4.626 4.350 -0.000 0.000 0.272 55 E C 0.081 176.529 176.600 -0.254 0.000 1.029 55 E CA -0.231 55.675 56.400 -0.824 0.000 0.872 55 E CB 0.570 29.846 29.700 -0.707 0.000 1.015 55 E HN 0.665 nan 8.360 nan 0.000 0.417 56 L N 3.565 124.780 121.223 -0.015 0.000 2.433 56 L HA 0.242 4.582 4.340 -0.000 0.000 0.200 56 L C 0.062 177.065 176.870 0.222 0.000 1.059 56 L CA 0.074 54.974 54.840 0.099 0.000 0.835 56 L CB 0.408 42.587 42.059 0.200 0.000 1.076 56 L HN 0.621 nan 8.230 nan 0.000 0.481 57 Y N -1.106 119.233 120.300 0.064 0.000 2.900 57 Y HA 0.136 4.686 4.550 -0.000 0.000 0.318 57 Y C 0.451 176.407 175.900 0.093 0.000 1.457 57 Y CA -0.974 57.172 58.100 0.077 0.000 1.082 57 Y CB 0.613 39.132 38.460 0.098 0.000 1.419 57 Y HN -0.137 nan 8.280 nan 0.000 0.459 58 D N 0.159 120.480 120.400 -0.131 0.000 2.133 58 D HA -0.128 4.511 4.640 -0.000 0.000 0.195 58 D C 0.970 177.328 176.300 0.096 0.000 0.997 58 D CA 1.701 55.686 54.000 -0.026 0.000 0.840 58 D CB 0.205 41.018 40.800 0.022 0.000 0.947 58 D HN 0.282 nan 8.370 nan 0.000 0.452 59 R N -0.308 120.273 120.500 0.136 0.000 2.565 59 R HA 0.271 4.611 4.340 -0.000 0.000 0.347 59 R C -0.400 176.000 176.300 0.167 0.000 1.010 59 R CA -0.168 55.982 56.100 0.083 0.000 1.126 59 R CB 0.867 31.095 30.300 -0.119 0.000 1.331 59 R HN -0.004 nan 8.270 nan 0.000 0.552 60 V N 0.173 120.230 119.914 0.238 0.000 2.555 60 V HA 0.770 4.890 4.120 -0.000 0.000 0.302 60 V C 0.398 176.676 176.094 0.306 0.000 1.038 60 V CA -0.912 61.553 62.300 0.275 0.000 0.887 60 V CB 1.981 33.968 31.823 0.273 0.000 0.991 60 V HN 0.295 nan 8.190 nan 0.000 0.434 61 G N 2.405 111.433 108.800 0.379 0.000 2.481 61 G HA2 0.728 4.688 3.960 -0.000 0.000 0.315 61 G HA3 0.728 4.688 3.960 -0.000 0.000 0.315 61 G C -1.832 173.232 174.900 0.273 0.000 1.231 61 G CA -0.520 44.804 45.100 0.373 0.000 0.968 61 G HN 0.519 nan 8.290 nan 0.000 0.482 62 F N 1.120 120.974 119.950 -0.159 0.000 2.551 62 F HA 0.780 5.307 4.527 0.000 0.000 0.316 62 F C -0.188 175.352 175.800 -0.433 0.000 1.089 62 F CA -0.713 57.168 58.000 -0.199 0.000 0.915 62 F CB 2.230 41.168 39.000 -0.103 0.000 1.186 62 F HN 0.756 nan 8.300 nan 0.000 0.456 63 A N 3.870 126.081 122.820 -1.015 0.000 2.486 63 A HA 0.975 5.295 4.320 -0.000 0.000 0.300 63 A C -1.741 175.251 177.584 -0.987 0.000 1.048 63 A CA -0.114 51.449 52.037 -0.791 0.000 0.696 63 A CB 1.357 20.129 19.000 -0.380 0.000 1.278 63 A HN 1.594 nan 8.150 nan 0.000 0.405 64 A N 0.138 122.469 122.820 -0.815 0.000 2.594 64 A HA 1.021 5.341 4.320 -0.000 0.000 0.291 64 A C -0.555 176.601 177.584 -0.713 0.000 1.105 64 A CA -0.059 51.489 52.037 -0.816 0.000 0.694 64 A CB 1.307 19.726 19.000 -0.968 0.000 1.291 64 A HN 2.614 nan 8.150 nan 0.000 0.410 65 A N -0.502 122.058 122.820 -0.433 0.000 2.475 65 A HA 1.017 5.337 4.320 -0.000 0.000 0.301 65 A C 0.274 177.896 177.584 0.063 0.000 1.059 65 A CA 0.315 52.252 52.037 -0.167 0.000 0.710 65 A CB 1.179 20.139 19.000 -0.068 0.000 1.288 65 A HN 2.886 nan 8.150 nan 0.000 0.408 66 G N 0.594 109.535 108.800 0.236 0.000 2.255 66 G HA2 0.104 4.064 3.960 -0.000 0.000 0.216 66 G HA3 0.104 4.064 3.960 -0.000 0.000 0.216 66 G C -0.536 174.572 174.900 0.346 0.000 1.307 66 G CA -0.311 44.950 45.100 0.268 0.000 1.162 66 G HN 0.850 nan 8.290 nan 0.000 0.494 67 K N 0.617 121.131 120.400 0.190 0.000 2.378 67 K HA 0.394 4.714 4.320 -0.000 0.000 0.288 67 K C 1.285 177.747 176.600 -0.230 0.000 1.057 67 K CA -0.221 56.079 56.287 0.022 0.000 0.971 67 K CB 0.187 32.639 32.500 -0.080 0.000 0.975 67 K HN 0.433 nan 8.250 nan 0.000 0.475 68 F N 5.312 124.975 119.950 -0.478 0.000 2.027 68 F HA -0.364 4.163 4.527 -0.000 0.000 0.297 68 F C 1.721 176.984 175.800 -0.895 0.000 1.129 68 F CA 2.699 60.049 58.000 -1.083 0.000 1.195 68 F CB -0.449 38.266 39.000 -0.474 0.000 0.960 68 F HN 0.830 nan 8.300 nan 0.000 0.485 69 N N -0.560 117.891 118.700 -0.416 0.000 2.258 69 N HA -0.231 4.508 4.740 -0.000 0.000 0.187 69 N C 1.423 176.658 175.510 -0.459 0.000 1.012 69 N CA 1.837 54.647 53.050 -0.400 0.000 0.870 69 N CB -0.636 37.767 38.487 -0.140 0.000 0.977 69 N HN 0.579 nan 8.380 nan 0.000 0.434 70 E N -0.240 119.660 120.200 -0.500 0.000 2.086 70 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 70 E C 1.424 177.952 176.600 -0.120 0.000 0.975 70 E CA 1.054 57.145 56.400 -0.514 0.000 0.813 70 E CB -0.197 28.967 29.700 -0.894 0.000 0.768 70 E HN 0.696 nan 8.360 nan 0.000 0.457 71 F N 0.789 120.687 119.950 -0.088 0.000 2.615 71 F HA 0.159 4.686 4.527 -0.000 0.000 0.297 71 F C 1.528 177.290 175.800 -0.063 0.000 1.124 71 F CA 0.595 58.618 58.000 0.039 0.000 1.451 71 F CB -0.421 38.633 39.000 0.090 0.000 1.103 71 F HN -0.153 nan 8.300 nan 0.000 0.569 72 D N 0.476 120.626 120.400 -0.417 0.000 2.183 72 D HA -0.180 4.460 4.640 -0.000 0.000 0.203 72 D C 2.025 178.217 176.300 -0.180 0.000 0.969 72 D CA 1.120 54.883 54.000 -0.395 0.000 0.842 72 D CB -0.301 39.924 40.800 -0.958 0.000 0.957 72 D HN 0.177 nan 8.370 nan 0.000 0.484 73 N N -0.066 118.560 118.700 -0.123 0.000 2.069 73 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 73 N C 1.983 177.543 175.510 0.083 0.000 1.031 73 N CA 0.847 53.905 53.050 0.013 0.000 0.852 73 N CB -0.157 38.405 38.487 0.124 0.000 1.018 73 N HN 0.301 nan 8.380 nan 0.000 0.423 74 L N 0.777 122.107 121.223 0.178 0.000 2.083 74 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 74 L C 2.707 179.663 176.870 0.144 0.000 1.083 74 L CA 0.770 55.765 54.840 0.258 0.000 0.752 74 L CB -0.355 41.906 42.059 0.337 0.000 0.899 74 L HN 0.181 nan 8.230 nan 0.000 0.433 75 R N 0.542 120.951 120.500 -0.152 0.000 2.073 75 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 75 R C 2.485 178.647 176.300 -0.229 0.000 1.134 75 R CA 1.472 57.239 56.100 -0.555 0.000 0.952 75 R CB -0.059 29.887 30.300 -0.590 0.000 0.850 75 R HN 0.271 nan 8.270 nan 0.000 0.433 76 R N -0.703 119.727 120.500 -0.118 0.000 2.073 76 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 76 R C 2.402 178.688 176.300 -0.023 0.000 1.134 76 R CA 1.388 57.451 56.100 -0.063 0.000 0.952 76 R CB -0.582 29.693 30.300 -0.043 0.000 0.850 76 R HN 0.396 nan 8.270 nan 0.000 0.433 77 G N 0.057 108.860 108.800 0.005 0.000 2.442 77 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 77 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 77 G C 1.461 176.353 174.900 -0.013 0.000 1.141 77 G CA 0.912 46.019 45.100 0.012 0.000 0.763 77 G HN 0.471 nan 8.290 nan 0.000 0.554 78 G N 0.961 109.742 108.800 -0.033 0.000 2.402 78 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.216 78 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.216 78 G C 1.761 176.679 174.900 0.030 0.000 1.162 78 G CA 0.711 45.754 45.100 -0.095 0.000 0.777 78 G HN 0.438 nan 8.290 nan 0.000 0.539 79 I N 0.291 120.869 120.570 0.013 0.000 2.226 79 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 79 I C 2.824 178.978 176.117 0.062 0.000 1.100 79 I CA 1.361 62.687 61.300 0.044 0.000 1.374 79 I CB -0.183 37.814 38.000 -0.004 0.000 1.057 79 I HN 0.193 nan 8.210 nan 0.000 0.413 80 Q N 1.183 121.009 119.800 0.042 0.000 2.030 80 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 80 Q C 2.104 178.133 176.000 0.048 0.000 0.986 80 Q CA 2.112 57.937 55.803 0.037 0.000 0.843 80 Q CB -0.667 28.090 28.738 0.031 0.000 0.904 80 Q HN 0.477 nan 8.270 nan 0.000 0.420 81 F N 0.229 120.134 119.950 -0.074 0.000 2.095 81 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 81 F C 1.950 177.697 175.800 -0.089 0.000 1.104 81 F CA 1.871 59.815 58.000 -0.092 0.000 1.232 81 F CB -0.721 38.182 39.000 -0.162 0.000 0.987 81 F HN 0.168 nan 8.300 nan 0.000 0.475 82 A N 0.096 122.947 122.820 0.052 0.000 1.858 82 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 82 A C 2.019 179.505 177.584 -0.165 0.000 1.190 82 A CA 2.049 54.000 52.037 -0.144 0.000 0.617 82 A CB -1.146 17.853 19.000 -0.001 0.000 0.827 82 A HN 0.465 nan 8.150 nan 0.000 0.443 83 D N -0.753 119.692 120.400 0.075 0.000 2.144 83 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 83 D C 2.012 178.347 176.300 0.059 0.000 0.984 83 D CA 1.790 55.888 54.000 0.163 0.000 0.834 83 D CB -0.586 40.284 40.800 0.118 0.000 0.955 83 D HN 0.403 nan 8.370 nan 0.000 0.465 84 T N 0.949 115.472 114.554 -0.052 0.000 2.737 84 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 84 T C 1.953 176.602 174.700 -0.085 0.000 1.038 84 T CA 0.719 62.781 62.100 -0.063 0.000 1.144 84 T CB 0.164 68.958 68.868 -0.123 0.000 0.866 84 T HN 0.004 nan 8.240 nan 0.000 0.434 85 R N 0.756 121.102 120.500 -0.257 0.000 2.081 85 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 85 R C 2.778 179.086 176.300 0.013 0.000 1.131 85 R CA 1.491 57.493 56.100 -0.164 0.000 0.960 85 R CB -1.328 28.732 30.300 -0.400 0.000 0.856 85 R HN 0.498 nan 8.270 nan 0.000 0.436 86 G N -0.588 108.195 108.800 -0.028 0.000 2.422 86 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 86 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 86 G C 1.424 176.409 174.900 0.141 0.000 1.146 86 G CA 0.576 45.742 45.100 0.110 0.000 0.769 86 G HN 0.362 nan 8.290 nan 0.000 0.547 87 Y N 1.714 122.020 120.300 0.010 0.000 2.243 87 Y HA 0.236 4.786 4.550 0.000 0.000 0.293 87 Y C 2.833 178.670 175.900 -0.106 0.000 1.124 87 Y CA 0.948 59.033 58.100 -0.026 0.000 1.159 87 Y CB -0.252 38.187 38.460 -0.034 0.000 1.008 87 Y HN 0.220 nan 8.280 nan 0.000 0.527 88 A N -1.202 121.500 122.820 -0.198 0.000 2.015 88 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 88 A C 0.906 178.005 177.584 -0.810 0.000 1.163 88 A CA 1.484 53.216 52.037 -0.508 0.000 0.646 88 A CB -0.623 18.073 19.000 -0.506 0.000 0.806 88 A HN 0.559 nan 8.150 nan 0.000 0.448 89 Y N -1.786 118.434 120.300 -0.132 0.000 2.502 89 Y HA 0.513 5.063 4.550 0.000 0.000 0.106 89 Y C 0.217 176.062 175.900 -0.091 0.000 0.968 89 Y CA -0.266 57.771 58.100 -0.105 0.000 1.766 89 Y CB 0.048 38.458 38.460 -0.085 0.000 1.112 89 Y HN 0.208 nan 8.280 nan 0.000 0.272 90 D N -1.610 118.885 120.400 0.158 0.000 2.596 90 D HA 0.352 4.992 4.640 -0.000 0.000 0.234 90 D C 0.378 176.756 176.300 0.129 0.000 1.181 90 D CA -0.519 53.535 54.000 0.090 0.000 0.856 90 D CB 1.504 42.342 40.800 0.062 0.000 1.498 90 D HN 0.172 nan 8.370 nan 0.000 0.446 91 R N 0.703 121.305 120.500 0.170 0.000 2.094 91 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 91 R C 1.611 178.078 176.300 0.279 0.000 1.137 91 R CA 1.151 57.435 56.100 0.308 0.000 0.943 91 R CB -0.228 30.233 30.300 0.269 0.000 0.850 91 R HN 0.375 nan 8.270 nan 0.000 0.433 92 R N 0.657 121.253 120.500 0.160 0.000 2.377 92 R HA -0.068 4.272 4.340 -0.000 0.000 0.207 92 R C 0.857 177.205 176.300 0.080 0.000 1.075 92 R CA 0.636 56.795 56.100 0.098 0.000 1.035 92 R CB 0.009 30.273 30.300 -0.059 0.000 0.857 92 R HN 0.329 nan 8.270 nan 0.000 0.475 93 D N -0.193 120.244 120.400 0.061 0.000 2.350 93 D HA 0.008 4.648 4.640 -0.000 0.000 0.213 93 D C 0.036 176.319 176.300 -0.028 0.000 1.031 93 D CA 0.404 54.403 54.000 -0.001 0.000 0.861 93 D CB 0.585 41.364 40.800 -0.034 0.000 0.926 93 D HN -0.059 nan 8.370 nan 0.000 0.520 94 V N 1.704 121.601 119.914 -0.029 0.000 2.530 94 V HA 0.263 4.382 4.120 -0.000 0.000 0.282 94 V C 0.709 176.808 176.094 0.009 0.000 1.048 94 V CA -0.000 62.223 62.300 -0.128 0.000 0.997 94 V CB 1.384 32.877 31.823 -0.550 0.000 0.987 94 V HN 0.151 nan 8.190 nan 0.000 0.477 95 T N 0.924 115.489 114.554 0.018 0.000 2.896 95 T HA 0.542 4.891 4.350 -0.000 0.000 0.297 95 T C 1.079 175.807 174.700 0.047 0.000 1.108 95 T CA 0.002 62.139 62.100 0.062 0.000 1.004 95 T CB 1.776 70.676 68.868 0.053 0.000 1.159 95 T HN 0.671 nan 8.240 nan 0.000 0.499 96 G N 0.503 109.355 108.800 0.086 0.000 2.442 96 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 96 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 96 G C 1.397 176.202 174.900 -0.160 0.000 1.141 96 G CA 0.846 45.995 45.100 0.082 0.000 0.763 96 G HN 0.878 nan 8.290 nan 0.000 0.554 97 R N 0.147 120.525 120.500 -0.204 0.000 2.091 97 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 97 R C 2.685 178.800 176.300 -0.308 0.000 1.136 97 R CA 1.771 57.606 56.100 -0.442 0.000 0.959 97 R CB -0.309 29.897 30.300 -0.158 0.000 0.856 97 R HN 0.471 nan 8.270 nan 0.000 0.437 98 Q N 0.208 119.918 119.800 -0.150 0.000 2.050 98 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 98 Q C 2.326 178.185 176.000 -0.235 0.000 0.980 98 Q CA 1.674 57.410 55.803 -0.111 0.000 0.840 98 Q CB -0.132 28.638 28.738 0.052 0.000 0.898 98 Q HN 0.365 nan 8.270 nan 0.000 0.424 99 L N 0.198 121.309 121.223 -0.185 0.000 2.046 99 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 99 L C 2.516 179.256 176.870 -0.218 0.000 1.077 99 L CA 1.055 55.733 54.840 -0.271 0.000 0.747 99 L CB -0.562 41.478 42.059 -0.031 0.000 0.896 99 L HN 0.221 nan 8.230 nan 0.000 0.432 100 A N -0.081 122.639 122.820 -0.166 0.000 1.877 100 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 100 A C 2.171 179.674 177.584 -0.134 0.000 1.186 100 A CA 1.994 53.964 52.037 -0.111 0.000 0.620 100 A CB -0.724 17.998 19.000 -0.465 0.000 0.822 100 A HN 0.456 nan 8.150 nan 0.000 0.443 101 N N 0.372 118.930 118.700 -0.237 0.000 2.069 101 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 101 N C 1.714 177.089 175.510 -0.225 0.000 1.031 101 N CA 1.901 54.832 53.050 -0.197 0.000 0.852 101 N CB -0.384 37.987 38.487 -0.192 0.000 1.018 101 N HN 0.217 nan 8.380 nan 0.000 0.423 102 V N 0.473 120.151 119.914 -0.393 0.000 2.343 102 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 102 V C 1.931 177.819 176.094 -0.343 0.000 1.051 102 V CA 1.406 63.388 62.300 -0.530 0.000 1.036 102 V CB -0.838 30.328 31.823 -1.096 0.000 0.654 102 V HN 0.241 nan 8.190 nan 0.000 0.451 103 Y N 0.781 120.959 120.300 -0.204 0.000 2.181 103 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 103 Y C 2.552 178.398 175.900 -0.090 0.000 1.146 103 Y CA 1.034 59.072 58.100 -0.104 0.000 1.164 103 Y CB -1.194 37.247 38.460 -0.032 0.000 0.982 103 Y HN 0.180 nan 8.280 nan 0.000 0.515 104 A N -0.194 122.661 122.820 0.057 0.000 1.873 104 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 104 A C 2.256 179.825 177.584 -0.025 0.000 1.193 104 A CA 2.169 54.204 52.037 -0.003 0.000 0.629 104 A CB -0.949 18.029 19.000 -0.037 0.000 0.826 104 A HN 0.546 nan 8.150 nan 0.000 0.447 105 Q N -1.079 118.688 119.800 -0.055 0.000 2.119 105 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 105 Q C 2.062 178.038 176.000 -0.040 0.000 0.972 105 Q CA 1.959 57.729 55.803 -0.054 0.000 0.847 105 Q CB -0.226 28.464 28.738 -0.081 0.000 0.903 105 Q HN 0.667 nan 8.270 nan 0.000 0.433 106 T N 1.398 115.925 114.554 -0.045 0.000 2.701 106 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 106 T C 1.863 176.548 174.700 -0.025 0.000 1.040 106 T CA 1.163 63.241 62.100 -0.037 0.000 1.147 106 T CB -0.250 68.604 68.868 -0.024 0.000 0.865 106 T HN 0.227 nan 8.240 nan 0.000 0.426 107 L N 0.764 121.994 121.223 0.013 0.000 2.083 107 L HA -0.005 4.334 4.340 -0.000 0.000 0.209 107 L C 3.009 179.917 176.870 0.063 0.000 1.083 107 L CA 1.242 56.096 54.840 0.024 0.000 0.752 107 L CB -0.988 41.102 42.059 0.052 0.000 0.899 107 L HN 0.383 nan 8.230 nan 0.000 0.433 108 G N -0.746 108.074 108.800 0.033 0.000 2.476 108 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 108 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 108 G C 1.567 176.531 174.900 0.107 0.000 1.164 108 G CA 1.458 46.594 45.100 0.060 0.000 0.768 108 G HN 0.296 nan 8.290 nan 0.000 0.560 109 T N 1.256 115.839 114.554 0.048 0.000 2.737 109 T HA -0.021 4.329 4.350 -0.000 0.000 0.265 109 T C 2.406 177.126 174.700 0.034 0.000 1.038 109 T CA 0.994 63.113 62.100 0.032 0.000 1.144 109 T CB -0.159 68.707 68.868 -0.004 0.000 0.866 109 T HN 0.257 nan 8.240 nan 0.000 0.434 110 I N 0.437 121.010 120.570 0.005 0.000 2.127 110 I HA -0.180 3.990 4.170 -0.000 0.000 0.241 110 I C 2.159 178.324 176.117 0.080 0.000 1.075 110 I CA 1.518 62.803 61.300 -0.025 0.000 1.334 110 I CB -0.473 37.411 38.000 -0.194 0.000 1.040 110 I HN 0.137 nan 8.210 nan 0.000 0.405 111 F N 1.504 121.468 119.950 0.023 0.000 2.192 111 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 111 F C 2.393 178.227 175.800 0.057 0.000 1.079 111 F CA 2.028 60.076 58.000 0.080 0.000 1.303 111 F CB -0.374 38.692 39.000 0.111 0.000 1.024 111 F HN -0.014 nan 8.300 nan 0.000 0.494 112 T N -0.701 113.896 114.554 0.072 0.000 2.866 112 T HA -0.040 4.310 4.350 -0.000 0.000 0.250 112 T C 1.474 176.148 174.700 -0.043 0.000 1.033 112 T CA 1.347 63.445 62.100 -0.004 0.000 1.145 112 T CB -0.074 68.837 68.868 0.071 0.000 0.866 112 T HN 0.281 nan 8.240 nan 0.000 0.434 113 E N 0.472 120.663 120.200 -0.015 0.000 2.481 113 E HA 0.173 4.523 4.350 -0.000 0.000 0.198 113 E C 0.492 177.082 176.600 -0.018 0.000 1.027 113 E CA -0.049 56.341 56.400 -0.018 0.000 0.900 113 E CB 0.496 30.192 29.700 -0.006 0.000 0.993 113 E HN 0.455 nan 8.360 nan 0.000 0.482 114 Q N 0.078 119.868 119.800 -0.016 0.000 2.221 114 Q HA 0.364 4.704 4.340 -0.000 0.000 0.242 114 Q C 0.947 176.945 176.000 -0.003 0.000 0.940 114 Q CA -0.135 55.670 55.803 0.005 0.000 0.896 114 Q CB 1.579 30.338 28.738 0.034 0.000 1.226 114 Q HN 0.094 nan 8.270 nan 0.000 0.463 115 A N 2.703 125.530 122.820 0.013 0.000 1.869 115 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 115 A C 0.837 178.420 177.584 -0.002 0.000 1.203 115 A CA 1.730 53.768 52.037 0.003 0.000 0.638 115 A CB -0.010 18.998 19.000 0.014 0.000 0.831 115 A HN 0.593 nan 8.150 nan 0.000 0.450 116 K N -0.441 119.979 120.400 0.032 0.000 2.316 116 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 116 K C -3.138 173.523 176.600 0.101 0.000 0.934 116 K CA -2.419 53.889 56.287 0.035 0.000 0.802 116 K CB 1.731 34.252 32.500 0.035 0.000 1.171 116 K HN -0.021 nan 8.250 nan 0.000 0.426 117 P HA 0.038 nan 4.420 nan 0.000 0.272 117 P C -1.233 176.267 177.300 0.334 0.000 1.240 117 P CA -0.192 63.039 63.100 0.218 0.000 0.791 117 P CB 0.242 32.071 31.700 0.215 0.000 0.978 118 Y N 0.809 121.210 120.300 0.169 0.000 2.359 118 Y HA 0.104 4.654 4.550 -0.000 0.000 0.334 118 Y C 0.988 176.970 175.900 0.137 0.000 1.058 118 Y CA -0.195 57.987 58.100 0.136 0.000 1.244 118 Y CB 0.119 38.671 38.460 0.153 0.000 1.187 118 Y HN 0.366 nan 8.280 nan 0.000 0.510 119 E N 3.775 124.045 120.200 0.117 0.000 1.972 119 E HA 0.322 4.672 4.350 -0.000 0.000 0.292 119 E C -0.755 175.932 176.600 0.145 0.000 1.193 119 E CA -0.299 56.150 56.400 0.082 0.000 1.228 119 E CB -0.026 29.684 29.700 0.017 0.000 1.167 119 E HN 0.387 nan 8.360 nan 0.000 0.479 120 V N -1.507 118.545 119.914 0.230 0.000 3.188 120 V HA 0.589 4.709 4.120 -0.000 0.000 0.305 120 V C -0.980 175.230 176.094 0.193 0.000 1.232 120 V CA -1.065 61.376 62.300 0.234 0.000 1.043 120 V CB 2.461 34.470 31.823 0.310 0.000 1.068 120 V HN 0.292 nan 8.190 nan 0.000 0.439 121 E N 1.510 121.762 120.200 0.086 0.000 2.278 121 E HA 0.712 5.062 4.350 -0.000 0.000 0.272 121 E C -1.808 174.722 176.600 -0.117 0.000 0.890 121 E CA -0.696 55.713 56.400 0.016 0.000 0.770 121 E CB 2.082 31.798 29.700 0.026 0.000 1.212 121 E HN 0.839 nan 8.360 nan 0.000 0.415 122 L N 2.534 123.661 121.223 -0.161 0.000 2.333 122 L HA 0.709 5.049 4.340 -0.000 0.000 0.269 122 L C -0.685 176.029 176.870 -0.259 0.000 1.010 122 L CA -1.231 53.406 54.840 -0.339 0.000 0.818 122 L CB 2.000 43.803 42.059 -0.426 0.000 1.306 122 L HN 0.574 nan 8.230 nan 0.000 0.430 123 C N 2.251 121.343 119.300 -0.347 0.000 2.431 123 C HA 0.774 5.234 4.460 -0.000 0.000 0.321 123 C C -0.526 174.437 174.990 -0.045 0.000 1.202 123 C CA -0.342 58.610 59.018 -0.111 0.000 1.398 123 C CB 1.056 28.797 27.740 0.001 0.000 2.047 123 C HN 0.561 nan 8.230 nan 0.000 0.465 124 V N 5.651 125.655 119.914 0.150 0.000 2.459 124 V HA 0.857 4.977 4.120 -0.000 0.000 0.295 124 V C 0.499 176.813 176.094 0.366 0.000 1.029 124 V CA 0.016 62.485 62.300 0.282 0.000 0.874 124 V CB 1.437 33.446 31.823 0.311 0.000 0.985 124 V HN 1.176 nan 8.190 nan 0.000 0.438 125 A N 4.066 127.128 122.820 0.404 0.000 2.413 125 A HA 0.922 5.242 4.320 -0.000 0.000 0.307 125 A C -0.765 176.998 177.584 0.298 0.000 1.087 125 A CA -0.623 51.614 52.037 0.333 0.000 0.750 125 A CB 1.865 21.056 19.000 0.319 0.000 1.296 125 A HN 0.837 nan 8.150 nan 0.000 0.423 126 E N 0.559 120.882 120.200 0.204 0.000 2.308 126 E HA 0.575 4.924 4.350 -0.000 0.000 0.275 126 E C -1.193 175.452 176.600 0.075 0.000 0.890 126 E CA -0.706 55.789 56.400 0.157 0.000 0.754 126 E CB 2.099 31.902 29.700 0.171 0.000 1.207 126 E HN 0.913 nan 8.360 nan 0.000 0.426 127 V N 0.504 120.443 119.914 0.041 0.000 3.166 127 V HA 0.940 5.060 4.120 -0.000 0.000 0.317 127 V C 0.269 176.337 176.094 -0.044 0.000 1.136 127 V CA -0.496 61.799 62.300 -0.008 0.000 1.035 127 V CB 1.168 32.983 31.823 -0.012 0.000 1.110 127 V HN 0.839 nan 8.190 nan 0.000 0.450 128 A N 0.447 123.246 122.820 -0.035 0.000 2.386 128 A HA 0.397 4.717 4.320 -0.000 0.000 0.246 128 A C 0.360 177.920 177.584 -0.040 0.000 1.089 128 A CA -0.239 51.787 52.037 -0.018 0.000 0.790 128 A CB -0.401 18.604 19.000 0.009 0.000 1.042 128 A HN 0.997 nan 8.150 nan 0.000 0.497 129 H N -0.770 118.343 119.070 0.072 0.000 2.607 129 H HA 0.092 4.648 4.556 -0.000 0.000 0.367 129 H C -0.432 174.961 175.328 0.109 0.000 1.181 129 H CA 0.451 56.563 56.048 0.105 0.000 1.402 129 H CB 0.386 30.206 29.762 0.097 0.000 1.474 129 H HN 0.661 nan 8.280 nan 0.000 0.596 130 Y N 0.476 120.869 120.300 0.155 0.000 2.810 130 Y HA -0.015 4.535 4.550 0.000 0.000 0.332 130 Y C 1.486 177.434 175.900 0.079 0.000 1.243 130 Y CA 1.368 59.522 58.100 0.091 0.000 1.537 130 Y CB -0.067 38.441 38.460 0.080 0.000 1.265 130 Y HN 0.957 nan 8.280 nan 0.000 0.572 131 G N 3.603 111.969 108.800 -0.723 0.000 2.228 131 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.270 131 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.270 131 G C 0.374 175.160 174.900 -0.190 0.000 0.976 131 G CA 0.530 45.319 45.100 -0.518 0.000 0.636 131 G HN 0.759 nan 8.290 nan 0.000 0.542 132 E N 0.099 120.250 120.200 -0.081 0.000 2.345 132 E HA 0.568 4.918 4.350 -0.000 0.000 0.259 132 E C -0.184 176.402 176.600 -0.024 0.000 1.117 132 E CA 0.173 56.568 56.400 -0.008 0.000 0.913 132 E CB 0.812 30.563 29.700 0.084 0.000 1.057 132 E HN 0.110 nan 8.360 nan 0.000 0.432 133 T N 2.489 117.038 114.554 -0.009 0.000 2.934 133 T HA 0.378 4.728 4.350 -0.000 0.000 0.328 133 T C -1.332 173.366 174.700 -0.003 0.000 1.068 133 T CA -0.606 61.484 62.100 -0.017 0.000 1.018 133 T CB 0.182 69.036 68.868 -0.023 0.000 1.009 133 T HN 0.430 nan 8.240 nan 0.000 0.471 134 K N 3.354 123.752 120.400 -0.005 0.000 2.546 134 K HA 0.460 4.780 4.320 -0.000 0.000 0.264 134 K C -0.824 175.765 176.600 -0.018 0.000 0.937 134 K CA -0.997 55.289 56.287 -0.001 0.000 0.833 134 K CB 1.890 34.403 32.500 0.023 0.000 1.378 134 K HN 0.525 nan 8.250 nan 0.000 0.432 135 R N 3.537 124.023 120.500 -0.024 0.000 2.442 135 R HA 0.217 4.557 4.340 -0.000 0.000 0.291 135 R C -2.191 174.078 176.300 -0.052 0.000 1.069 135 R CA -1.202 54.872 56.100 -0.043 0.000 1.022 135 R CB 0.442 30.711 30.300 -0.053 0.000 0.976 135 R HN 0.386 nan 8.270 nan 0.000 0.443 136 P HA -0.054 nan 4.420 nan 0.000 0.267 136 P C -1.178 176.066 177.300 -0.092 0.000 1.201 136 P CA 0.446 63.506 63.100 -0.066 0.000 0.775 136 P CB 0.546 32.197 31.700 -0.081 0.000 0.854 137 E N 1.069 121.226 120.200 -0.072 0.000 2.248 137 E HA 0.556 4.906 4.350 -0.000 0.000 0.267 137 E C -0.931 175.561 176.600 -0.180 0.000 0.877 137 E CA -0.635 55.669 56.400 -0.159 0.000 0.759 137 E CB 1.445 31.115 29.700 -0.050 0.000 1.182 137 E HN 0.272 nan 8.360 nan 0.000 0.418 138 L N 2.957 123.952 121.223 -0.380 0.000 2.410 138 L HA 0.532 4.872 4.340 -0.000 0.000 0.270 138 L C -1.350 175.247 176.870 -0.454 0.000 0.983 138 L CA -0.873 53.814 54.840 -0.255 0.000 0.822 138 L CB 1.054 42.998 42.059 -0.191 0.000 1.285 138 L HN 0.532 nan 8.230 nan 0.000 0.409 139 Y N 1.447 121.746 120.300 -0.002 0.000 2.446 139 Y HA 0.613 5.163 4.550 -0.000 0.000 0.345 139 Y C -0.208 175.677 175.900 -0.024 0.000 0.984 139 Y CA -0.729 57.363 58.100 -0.014 0.000 1.058 139 Y CB 2.308 40.777 38.460 0.015 0.000 1.220 139 Y HN 0.437 nan 8.280 nan 0.000 0.455 140 R N 2.864 123.423 120.500 0.098 0.000 2.439 140 R HA 0.714 5.054 4.340 -0.000 0.000 0.310 140 R C -2.050 174.257 176.300 0.012 0.000 0.955 140 R CA -0.636 55.477 56.100 0.021 0.000 0.853 140 R CB 0.704 30.990 30.300 -0.023 0.000 1.171 140 R HN 0.672 nan 8.270 nan 0.000 0.449 141 I N 3.225 123.784 120.570 -0.018 0.000 2.433 141 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 141 I C 0.436 176.513 176.117 -0.068 0.000 1.001 141 I CA -0.400 60.880 61.300 -0.034 0.000 1.119 141 I CB 2.074 40.073 38.000 -0.001 0.000 1.289 141 I HN 0.647 nan 8.210 nan 0.000 0.438 142 T N 1.308 115.789 114.554 -0.122 0.000 2.936 142 T HA 0.333 4.683 4.350 -0.000 0.000 0.282 142 T C 1.187 175.765 174.700 -0.204 0.000 1.003 142 T CA -0.441 61.551 62.100 -0.179 0.000 1.005 142 T CB 0.664 69.325 68.868 -0.345 0.000 1.097 142 T HN 0.608 nan 8.240 nan 0.000 0.532 143 Y N 0.603 120.882 120.300 -0.036 0.000 2.348 143 Y HA -0.125 4.425 4.550 -0.000 0.000 0.285 143 Y C 1.539 177.356 175.900 -0.137 0.000 1.173 143 Y CA 1.554 59.657 58.100 0.005 0.000 1.263 143 Y CB -0.968 37.540 38.460 0.080 0.000 0.974 143 Y HN 0.700 nan 8.280 nan 0.000 0.547 144 D N -0.859 119.089 120.400 -0.753 0.000 2.369 144 D HA 0.183 4.823 4.640 -0.000 0.000 0.211 144 D C 1.672 177.728 176.300 -0.408 0.000 1.077 144 D CA 0.495 53.949 54.000 -0.910 0.000 0.842 144 D CB 0.097 40.074 40.800 -1.372 0.000 0.947 144 D HN 0.537 nan 8.370 nan 0.000 0.509 145 G N 0.169 108.815 108.800 -0.256 0.000 2.157 145 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 145 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 145 G C 0.193 175.009 174.900 -0.140 0.000 0.982 145 G CA 0.131 45.150 45.100 -0.135 0.000 0.650 145 G HN 0.379 nan 8.290 nan 0.000 0.527 146 S N -0.115 115.462 115.700 -0.205 0.000 2.580 146 S HA 0.685 5.155 4.470 -0.000 0.000 0.274 146 S C 0.222 174.760 174.600 -0.102 0.000 1.329 146 S CA 0.234 58.338 58.200 -0.159 0.000 1.036 146 S CB 1.890 64.966 63.200 -0.206 0.000 0.919 146 S HN 0.801 nan 8.310 nan 0.000 0.515 147 I N 0.944 121.478 120.570 -0.060 0.000 2.865 147 I HA 0.786 4.956 4.170 -0.000 0.000 0.302 147 I C -1.329 174.792 176.117 0.006 0.000 1.140 147 I CA -0.696 60.598 61.300 -0.010 0.000 1.021 147 I CB 1.793 39.799 38.000 0.010 0.000 1.233 147 I HN 0.733 nan 8.210 nan 0.000 0.427 148 A N 4.387 127.231 122.820 0.040 0.000 2.582 148 A HA 0.537 4.856 4.320 -0.000 0.000 0.297 148 A C -2.162 175.416 177.584 -0.009 0.000 1.059 148 A CA -0.686 51.355 52.037 0.007 0.000 0.705 148 A CB 1.277 20.251 19.000 -0.043 0.000 1.279 148 A HN 0.678 nan 8.150 nan 0.000 0.404 149 D N 1.927 122.273 120.400 -0.090 0.000 2.303 149 D HA 0.506 5.146 4.640 -0.000 0.000 0.236 149 D C -0.574 175.553 176.300 -0.289 0.000 1.068 149 D CA -0.360 53.455 54.000 -0.309 0.000 0.830 149 D CB 1.239 41.733 40.800 -0.511 0.000 1.109 149 D HN 0.276 nan 8.370 nan 0.000 0.496 150 E N 2.586 122.596 120.200 -0.317 0.000 2.266 150 E HA 0.251 4.601 4.350 -0.000 0.000 0.277 150 E C -1.649 174.713 176.600 -0.397 0.000 1.018 150 E CA -2.141 54.057 56.400 -0.337 0.000 0.840 150 E CB 1.326 30.816 29.700 -0.350 0.000 1.082 150 E HN 0.271 nan 8.360 nan 0.000 0.395 151 P HA 0.056 nan 4.420 nan 0.000 0.226 151 P C 0.346 177.152 177.300 -0.824 0.000 1.161 151 P CA 1.093 63.829 63.100 -0.607 0.000 0.804 151 P CB 0.377 31.695 31.700 -0.637 0.000 0.829 152 H N -2.704 116.100 119.070 -0.443 0.000 2.545 152 H HA 0.328 4.884 4.556 -0.000 0.000 0.251 152 H C 0.290 175.346 175.328 -0.453 0.000 0.934 152 H CA 0.025 55.766 56.048 -0.513 0.000 1.116 152 H CB 0.349 29.649 29.762 -0.769 0.000 1.439 152 H HN 0.063 nan 8.280 nan 0.000 0.445 153 F N -1.394 118.393 119.950 -0.271 0.000 2.713 153 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 153 F C -1.850 173.869 175.800 -0.135 0.000 1.141 153 F CA -1.592 56.285 58.000 -0.204 0.000 0.939 153 F CB 1.101 39.963 39.000 -0.229 0.000 1.325 153 F HN -0.269 nan 8.300 nan 0.000 0.453 154 V N 1.708 121.728 119.914 0.178 0.000 2.841 154 V HA 0.781 4.901 4.120 -0.000 0.000 0.310 154 V C -1.135 175.053 176.094 0.156 0.000 1.090 154 V CA -0.856 61.508 62.300 0.107 0.000 0.930 154 V CB 1.963 33.797 31.823 0.019 0.000 1.014 154 V HN 0.828 nan 8.190 nan 0.000 0.425 155 V N 5.145 125.136 119.914 0.128 0.000 2.638 155 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 155 V C -0.431 175.691 176.094 0.045 0.000 1.052 155 V CA -0.367 61.984 62.300 0.085 0.000 0.885 155 V CB 1.827 33.704 31.823 0.090 0.000 0.999 155 V HN 0.911 nan 8.190 nan 0.000 0.424 156 M N 2.650 122.264 119.600 0.024 0.000 2.531 156 M HA 0.836 5.316 4.480 -0.000 0.000 0.286 156 M C 0.080 176.385 176.300 0.009 0.000 1.232 156 M CA -0.464 54.840 55.300 0.008 0.000 0.877 156 M CB 2.499 35.083 32.600 -0.028 0.000 1.726 156 M HN 0.951 nan 8.290 nan 0.000 0.463 157 G N 0.756 109.569 108.800 0.021 0.000 2.879 157 G HA2 0.372 4.332 3.960 -0.000 0.000 0.686 157 G HA3 0.372 4.332 3.960 -0.000 0.000 0.686 157 G C 0.077 174.996 174.900 0.032 0.000 1.115 157 G CA -0.096 45.021 45.100 0.029 0.000 0.770 157 G HN 1.703 nan 8.290 nan 0.000 0.601 158 G N 0.752 109.574 108.800 0.036 0.000 2.566 158 G HA2 0.246 4.206 3.960 -0.000 0.000 0.280 158 G HA3 0.246 4.206 3.960 -0.000 0.000 0.280 158 G C 0.805 175.722 174.900 0.029 0.000 1.225 158 G CA 1.287 46.405 45.100 0.031 0.000 0.966 158 G HN 2.823 nan 8.290 nan 0.000 0.560 159 T N -1.711 112.857 114.554 0.023 0.000 2.794 159 T HA 0.550 4.900 4.350 -0.000 0.000 0.304 159 T C 1.539 176.251 174.700 0.021 0.000 0.973 159 T CA 0.838 62.951 62.100 0.022 0.000 0.972 159 T CB 0.936 69.814 68.868 0.016 0.000 0.952 159 T HN 1.553 nan 8.240 nan 0.000 0.509 160 T N 1.182 115.751 114.554 0.026 0.000 2.852 160 T HA -0.032 4.318 4.350 -0.000 0.000 0.256 160 T C 1.517 176.233 174.700 0.026 0.000 1.038 160 T CA 0.532 62.649 62.100 0.028 0.000 1.141 160 T CB -0.453 68.438 68.868 0.038 0.000 0.869 160 T HN 0.627 nan 8.240 nan 0.000 0.439 161 E N 2.317 122.534 120.200 0.027 0.000 2.086 161 E HA -0.164 4.186 4.350 -0.000 0.000 0.205 161 E C -0.391 176.217 176.600 0.014 0.000 1.027 161 E CA 1.995 58.410 56.400 0.025 0.000 0.830 161 E CB -1.398 28.316 29.700 0.022 0.000 0.751 161 E HN 0.460 nan 8.360 nan 0.000 0.456 162 P HA -0.187 nan 4.420 nan 0.000 0.215 162 P C 1.356 178.647 177.300 -0.015 0.000 1.157 162 P CA 1.360 64.459 63.100 -0.002 0.000 0.874 162 P CB -0.052 31.648 31.700 -0.001 0.000 0.790 163 I N -1.228 119.332 120.570 -0.016 0.000 2.315 163 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 163 I C 2.323 178.400 176.117 -0.067 0.000 1.117 163 I CA 1.319 62.596 61.300 -0.038 0.000 1.404 163 I CB -0.930 37.055 38.000 -0.025 0.000 1.071 163 I HN -0.088 nan 8.210 nan 0.000 0.419 164 A N 1.592 124.400 122.820 -0.020 0.000 1.845 164 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 164 A C 2.141 179.712 177.584 -0.022 0.000 1.195 164 A CA 1.911 53.956 52.037 0.013 0.000 0.616 164 A CB -0.766 18.292 19.000 0.096 0.000 0.832 164 A HN 0.409 nan 8.150 nan 0.000 0.443 165 N N 0.527 119.227 118.700 -0.001 0.000 2.069 165 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 165 N C 1.950 177.435 175.510 -0.040 0.000 1.031 165 N CA 1.660 54.709 53.050 -0.002 0.000 0.852 165 N CB -0.632 37.857 38.487 0.004 0.000 1.018 165 N HN 0.479 nan 8.380 nan 0.000 0.423 166 A N 1.003 123.787 122.820 -0.059 0.000 1.940 166 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 166 A C 2.242 179.754 177.584 -0.121 0.000 1.176 166 A CA 1.103 53.097 52.037 -0.073 0.000 0.631 166 A CB -0.546 18.414 19.000 -0.066 0.000 0.814 166 A HN 0.193 nan 8.150 nan 0.000 0.446 167 L N -0.443 120.647 121.223 -0.220 0.000 2.127 167 L HA 0.039 4.379 4.340 -0.000 0.000 0.203 167 L C 2.234 178.888 176.870 -0.360 0.000 1.080 167 L CA 2.121 56.724 54.840 -0.395 0.000 0.768 167 L CB -0.540 41.058 42.059 -0.769 0.000 0.924 167 L HN 0.455 nan 8.230 nan 0.000 0.444 168 K N -0.480 119.782 120.400 -0.230 0.000 2.293 168 K HA -0.230 4.090 4.320 -0.000 0.000 0.204 168 K C 1.555 178.185 176.600 0.049 0.000 1.045 168 K CA 1.928 58.249 56.287 0.056 0.000 0.933 168 K CB 0.110 32.684 32.500 0.123 0.000 0.736 168 K HN 0.529 nan 8.250 nan 0.000 0.463 169 E N -1.044 119.152 120.200 -0.007 0.000 2.175 169 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 169 E C 1.919 178.519 176.600 -0.000 0.000 0.934 169 E CA 0.453 56.855 56.400 0.003 0.000 0.870 169 E CB 0.079 29.773 29.700 -0.011 0.000 0.838 169 E HN 0.123 nan 8.360 nan 0.000 0.474 170 S N 0.218 115.902 115.700 -0.026 0.000 2.382 170 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 170 S C 0.606 175.202 174.600 -0.006 0.000 1.027 170 S CA 0.579 58.760 58.200 -0.032 0.000 0.991 170 S CB -0.238 62.926 63.200 -0.060 0.000 0.823 170 S HN 0.291 nan 8.310 nan 0.000 0.469 171 Y N 1.876 122.114 120.300 -0.103 0.000 2.511 171 Y HA 0.428 4.978 4.550 -0.000 0.000 0.332 171 Y C -0.113 175.769 175.900 -0.029 0.000 1.177 171 Y CA -0.134 57.933 58.100 -0.056 0.000 1.422 171 Y CB 0.329 38.776 38.460 -0.021 0.000 1.271 171 Y HN 0.242 nan 8.280 nan 0.000 0.550 172 A N 6.112 128.524 122.820 -0.679 0.000 2.356 172 A HA 0.402 4.722 4.320 -0.000 0.000 0.310 172 A C -0.968 176.151 177.584 -0.774 0.000 1.075 172 A CA -0.978 50.777 52.037 -0.471 0.000 0.746 172 A CB 0.685 19.528 19.000 -0.262 0.000 1.221 172 A HN 0.835 nan 8.150 nan 0.000 0.443 173 E N 2.131 122.221 120.200 -0.183 0.000 2.413 173 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 173 E C -0.314 176.267 176.600 -0.031 0.000 1.015 173 E CA -0.187 56.265 56.400 0.086 0.000 0.916 173 E CB 0.222 30.084 29.700 0.270 0.000 0.947 173 E HN 0.579 nan 8.360 nan 0.000 0.440 174 N N -0.723 117.988 118.700 0.018 0.000 2.829 174 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 174 N C -0.669 174.839 175.510 -0.003 0.000 1.090 174 N CA 1.028 54.086 53.050 0.013 0.000 0.781 174 N CB -1.589 36.905 38.487 0.012 0.000 1.124 174 N HN 0.626 nan 8.380 nan 0.000 0.559 175 A N -0.116 122.677 122.820 -0.045 0.000 2.346 175 A HA 0.555 4.875 4.320 -0.000 0.000 0.252 175 A C 0.971 178.581 177.584 0.044 0.000 1.089 175 A CA 0.379 52.385 52.037 -0.051 0.000 0.797 175 A CB 0.592 19.500 19.000 -0.154 0.000 1.047 175 A HN 0.256 nan 8.150 nan 0.000 0.494 176 S N -1.107 114.592 115.700 -0.002 0.000 2.608 176 S HA 0.218 4.688 4.470 -0.000 0.000 0.261 176 S C 1.278 175.823 174.600 -0.092 0.000 1.314 176 S CA -0.158 58.048 58.200 0.011 0.000 0.992 176 S CB 0.324 63.515 63.200 -0.015 0.000 0.935 176 S HN 0.933 nan 8.310 nan 0.000 0.564 177 L N 3.186 124.335 121.223 -0.123 0.000 2.017 177 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 177 L C 2.385 179.107 176.870 -0.247 0.000 1.073 177 L CA 2.490 57.119 54.840 -0.352 0.000 0.745 177 L CB -1.559 40.372 42.059 -0.213 0.000 0.894 177 L HN 0.888 nan 8.230 nan 0.000 0.432 178 T N -1.034 113.439 114.554 -0.135 0.000 2.746 178 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 178 T C 1.597 176.234 174.700 -0.104 0.000 1.039 178 T CA 1.406 63.445 62.100 -0.103 0.000 1.142 178 T CB -0.472 68.358 68.868 -0.065 0.000 0.866 178 T HN 0.392 nan 8.240 nan 0.000 0.444 179 D N 1.523 121.863 120.400 -0.099 0.000 2.117 179 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 179 D C 2.474 178.707 176.300 -0.112 0.000 0.987 179 D CA 1.313 55.257 54.000 -0.092 0.000 0.829 179 D CB -0.281 40.471 40.800 -0.080 0.000 0.961 179 D HN 0.430 nan 8.370 nan 0.000 0.460 180 A N 1.164 123.892 122.820 -0.153 0.000 1.902 180 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 180 A C 2.168 179.669 177.584 -0.139 0.000 1.181 180 A CA 0.968 52.907 52.037 -0.162 0.000 0.623 180 A CB -0.670 18.172 19.000 -0.263 0.000 0.818 180 A HN 0.229 nan 8.150 nan 0.000 0.443 181 L N 0.028 121.157 121.223 -0.157 0.000 2.017 181 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 181 L C 2.390 179.214 176.870 -0.077 0.000 1.073 181 L CA 2.491 57.264 54.840 -0.112 0.000 0.745 181 L CB -0.798 41.196 42.059 -0.109 0.000 0.894 181 L HN 0.480 nan 8.230 nan 0.000 0.432 182 R N -0.339 120.116 120.500 -0.075 0.000 2.073 182 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 182 R C 2.355 178.622 176.300 -0.056 0.000 1.134 182 R CA 2.101 58.167 56.100 -0.058 0.000 0.952 182 R CB -0.383 29.884 30.300 -0.054 0.000 0.850 182 R HN 0.492 nan 8.270 nan 0.000 0.433 183 I N 0.779 121.310 120.570 -0.064 0.000 2.286 183 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 183 I C 2.541 178.624 176.117 -0.057 0.000 1.115 183 I CA 1.195 62.459 61.300 -0.061 0.000 1.392 183 I CB -0.450 37.509 38.000 -0.068 0.000 1.065 183 I HN 0.337 nan 8.210 nan 0.000 0.418 184 A N 0.687 123.475 122.820 -0.053 0.000 1.877 184 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 184 A C 2.380 179.941 177.584 -0.038 0.000 1.186 184 A CA 1.861 53.871 52.037 -0.044 0.000 0.620 184 A CB -0.932 18.046 19.000 -0.037 0.000 0.822 184 A HN 0.257 nan 8.150 nan 0.000 0.443 185 V N -0.068 119.826 119.914 -0.034 0.000 2.407 185 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 185 V C 2.987 179.064 176.094 -0.028 0.000 1.055 185 V CA 1.817 64.103 62.300 -0.025 0.000 1.049 185 V CB -1.500 30.310 31.823 -0.022 0.000 0.662 185 V HN 0.604 nan 8.190 nan 0.000 0.455 186 A N 0.424 123.223 122.820 -0.035 0.000 1.877 186 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 186 A C 2.461 180.020 177.584 -0.042 0.000 1.186 186 A CA 2.243 54.258 52.037 -0.036 0.000 0.620 186 A CB -0.886 18.091 19.000 -0.040 0.000 0.822 186 A HN 0.587 nan 8.150 nan 0.000 0.443 187 A N -0.925 121.861 122.820 -0.057 0.000 1.902 187 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 187 A C 2.102 179.656 177.584 -0.051 0.000 1.181 187 A CA 1.743 53.737 52.037 -0.071 0.000 0.623 187 A CB -0.551 18.381 19.000 -0.114 0.000 0.818 187 A HN 0.458 nan 8.150 nan 0.000 0.443 188 L N -0.282 120.918 121.223 -0.039 0.000 2.017 188 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 188 L C 2.532 179.393 176.870 -0.016 0.000 1.073 188 L CA 2.309 57.136 54.840 -0.022 0.000 0.745 188 L CB -0.694 41.357 42.059 -0.013 0.000 0.894 188 L HN 0.518 nan 8.230 nan 0.000 0.432 189 R N -0.171 120.318 120.500 -0.018 0.000 2.152 189 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 189 R C 1.054 177.345 176.300 -0.015 0.000 1.117 189 R CA 0.924 57.016 56.100 -0.014 0.000 0.981 189 R CB -0.262 30.029 30.300 -0.015 0.000 0.870 189 R HN 0.346 nan 8.270 nan 0.000 0.451 190 A N 0.874 123.681 122.820 -0.021 0.000 3.048 190 A HA 0.458 4.778 4.320 -0.000 0.000 0.264 190 A C 0.102 177.677 177.584 -0.015 0.000 1.796 190 A CA 0.589 52.615 52.037 -0.020 0.000 1.445 190 A CB -0.895 18.088 19.000 -0.027 0.000 1.074 190 A HN 0.629 nan 8.150 nan 0.000 0.621 205 V N -1.131 118.784 119.914 0.002 0.000 2.287 205 V HA 0.063 4.183 4.120 -0.000 0.000 0.248 205 V C 2.667 178.767 176.094 0.009 0.000 1.053 205 V CA 2.727 65.030 62.300 0.005 0.000 1.027 205 V CB -0.999 30.826 31.823 0.004 0.000 0.646 205 V HN 1.662 nan 8.190 nan 0.000 0.447 206 A N 0.678 123.503 122.820 0.008 0.000 2.252 206 A HA 0.191 4.510 4.320 -0.000 0.000 0.207 206 A C 2.017 179.608 177.584 0.010 0.000 1.194 206 A CA 1.121 53.163 52.037 0.009 0.000 0.809 206 A CB -0.636 18.367 19.000 0.006 0.000 0.814 206 A HN 0.976 nan 8.150 nan 0.000 0.482 207 S N -1.685 114.022 115.700 0.012 0.000 2.780 207 S HA 0.541 5.011 4.470 -0.000 0.000 0.248 207 S C -0.062 174.550 174.600 0.019 0.000 1.036 207 S CA -0.417 57.791 58.200 0.014 0.000 1.061 207 S CB -0.205 63.000 63.200 0.010 0.000 1.037 207 S HN 0.229 nan 8.310 nan 0.000 0.584 208 L N 1.379 122.615 121.223 0.021 0.000 2.370 208 L HA 0.617 4.957 4.340 -0.000 0.000 0.266 208 L C -0.602 176.291 176.870 0.039 0.000 1.002 208 L CA -0.477 54.379 54.840 0.028 0.000 0.818 208 L CB 2.398 44.469 42.059 0.020 0.000 1.325 208 L HN 0.175 nan 8.230 nan 0.000 0.418 209 E N 2.056 122.288 120.200 0.053 0.000 2.145 209 E HA 0.543 4.893 4.350 -0.000 0.000 0.262 209 E C -1.771 174.875 176.600 0.077 0.000 0.883 209 E CA -0.462 55.980 56.400 0.071 0.000 0.748 209 E CB 1.963 31.716 29.700 0.089 0.000 1.140 209 E HN 0.300 nan 8.360 nan 0.000 0.417 210 V N 2.507 122.459 119.914 0.064 0.000 2.680 210 V HA 0.902 5.022 4.120 -0.000 0.000 0.309 210 V C -0.468 175.646 176.094 0.034 0.000 1.052 210 V CA -0.490 61.845 62.300 0.057 0.000 0.908 210 V CB 1.593 33.428 31.823 0.021 0.000 1.001 210 V HN 0.804 nan 8.190 nan 0.000 0.431 211 A N 3.369 126.214 122.820 0.042 0.000 2.608 211 A HA 0.936 5.256 4.320 -0.000 0.000 0.292 211 A C -1.171 176.407 177.584 -0.011 0.000 1.066 211 A CA -0.254 51.719 52.037 -0.106 0.000 0.676 211 A CB 2.033 20.837 19.000 -0.327 0.000 1.277 211 A HN 1.755 nan 8.150 nan 0.000 0.413 212 V N -1.370 118.464 119.914 -0.134 0.000 3.078 212 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 212 V C -0.885 175.224 176.094 0.025 0.000 1.138 212 V CA -0.948 61.377 62.300 0.041 0.000 1.007 212 V CB 1.788 33.682 31.823 0.118 0.000 1.045 212 V HN 0.847 nan 8.190 nan 0.000 0.432 213 L N 2.550 123.864 121.223 0.152 0.000 2.262 213 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 213 L C -0.675 176.252 176.870 0.095 0.000 1.035 213 L CA -0.127 54.815 54.840 0.170 0.000 0.820 213 L CB 1.148 43.338 42.059 0.219 0.000 1.204 213 L HN 0.821 nan 8.230 nan 0.000 0.424 214 D N 2.836 123.289 120.400 0.087 0.000 2.359 214 D HA 0.286 4.926 4.640 -0.000 0.000 0.230 214 D C 0.813 177.151 176.300 0.064 0.000 1.118 214 D CA -0.323 53.719 54.000 0.071 0.000 0.844 214 D CB 2.064 42.914 40.800 0.084 0.000 1.059 214 D HN 0.544 nan 8.370 nan 0.000 0.493 215 A N 4.489 127.321 122.820 0.020 0.000 2.125 215 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 215 A C 1.850 179.505 177.584 0.119 0.000 1.156 215 A CA 0.809 52.869 52.037 0.038 0.000 0.671 215 A CB -0.457 18.528 19.000 -0.025 0.000 0.794 215 A HN 0.734 nan 8.150 nan 0.000 0.459 216 N N -0.338 118.437 118.700 0.126 0.000 2.515 216 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 216 N C -0.090 175.574 175.510 0.256 0.000 1.109 216 N CA 0.055 53.237 53.050 0.221 0.000 0.903 216 N CB 0.008 38.587 38.487 0.154 0.000 0.969 216 N HN 0.195 nan 8.380 nan 0.000 0.450 217 R N 1.090 121.681 120.500 0.152 0.000 2.438 217 R HA 0.154 4.494 4.340 -0.000 0.000 0.287 217 R C -1.478 174.825 176.300 0.005 0.000 1.077 217 R CA -1.768 54.361 56.100 0.048 0.000 1.034 217 R CB 0.511 30.844 30.300 0.054 0.000 0.993 217 R HN 0.126 nan 8.270 nan 0.000 0.459 218 P HA -0.097 nan 4.420 nan 0.000 0.215 218 P C 0.072 177.361 177.300 -0.019 0.000 1.153 218 P CA 1.311 64.202 63.100 -0.349 0.000 0.853 218 P CB 0.458 31.914 31.700 -0.406 0.000 0.788 219 R N -2.374 118.123 120.500 -0.005 0.000 2.734 219 R HA 0.356 4.696 4.340 -0.000 0.000 0.271 219 R C -0.780 175.542 176.300 0.036 0.000 1.021 219 R CA -0.823 55.303 56.100 0.043 0.000 0.893 219 R CB 1.144 31.460 30.300 0.026 0.000 1.244 219 R HN -0.314 nan 8.270 nan 0.000 0.464 220 R N 0.569 121.093 120.500 0.040 0.000 3.152 220 R HA -0.189 4.151 4.340 -0.000 0.000 0.252 220 R C 0.311 176.676 176.300 0.108 0.000 0.930 220 R CA 0.759 56.895 56.100 0.061 0.000 0.642 220 R CB -2.059 28.266 30.300 0.041 0.000 1.205 220 R HN 0.820 nan 8.270 nan 0.000 0.452 221 A N 0.925 123.823 122.820 0.129 0.000 1.933 221 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 221 A C 0.910 178.605 177.584 0.185 0.000 1.175 221 A CA 0.829 52.950 52.037 0.140 0.000 0.628 221 A CB -0.119 18.959 19.000 0.131 0.000 0.814 221 A HN 0.449 nan 8.150 nan 0.000 0.444 222 F N 1.397 121.409 119.950 0.103 0.000 2.607 222 F HA 0.318 4.845 4.527 -0.000 0.000 0.374 222 F C 0.785 176.645 175.800 0.100 0.000 1.104 222 F CA 0.491 58.567 58.000 0.126 0.000 1.296 222 F CB 0.456 39.529 39.000 0.120 0.000 1.085 222 F HN 0.436 nan 8.300 nan 0.000 0.584 223 R N 5.294 125.554 120.500 -0.400 0.000 2.561 223 R HA 0.477 4.817 4.340 -0.000 0.000 0.266 223 R C -1.751 174.330 176.300 -0.365 0.000 1.091 223 R CA -1.107 54.877 56.100 -0.193 0.000 0.927 223 R CB 1.110 31.384 30.300 -0.043 0.000 1.240 223 R HN 0.642 nan 8.270 nan 0.000 0.449 224 R N 2.534 122.946 120.500 -0.146 0.000 2.410 224 R HA 0.433 4.773 4.340 -0.000 0.000 0.288 224 R C -0.253 176.024 176.300 -0.037 0.000 1.051 224 R CA -0.503 55.547 56.100 -0.084 0.000 1.021 224 R CB 1.177 31.512 30.300 0.058 0.000 1.032 224 R HN 0.501 nan 8.270 nan 0.000 0.481 225 I N 2.017 122.568 120.570 -0.032 0.000 2.330 225 I HA 0.184 4.353 4.170 -0.000 0.000 0.286 225 I C 0.150 176.268 176.117 0.002 0.000 1.025 225 I CA -0.120 61.170 61.300 -0.016 0.000 1.197 225 I CB 1.638 39.622 38.000 -0.027 0.000 1.358 225 I HN 0.526 nan 8.210 nan 0.000 0.467 226 T N 3.599 118.159 114.554 0.010 0.000 2.901 226 T HA 0.752 5.102 4.350 -0.000 0.000 0.293 226 T C 0.316 175.024 174.700 0.013 0.000 1.084 226 T CA 0.608 62.718 62.100 0.017 0.000 1.008 226 T CB 1.644 70.529 68.868 0.029 0.000 1.170 226 T HN 0.951 nan 8.240 nan 0.000 0.509 227 G N 2.210 111.018 108.800 0.013 0.000 2.566 227 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.280 227 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.280 227 G C 1.305 176.208 174.900 0.005 0.000 1.225 227 G CA 1.295 46.401 45.100 0.010 0.000 0.966 227 G HN 1.875 nan 8.290 nan 0.000 0.560 228 S N 0.115 115.818 115.700 0.004 0.000 2.374 228 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 228 S C 2.750 177.349 174.600 -0.001 0.000 1.037 228 S CA 3.045 61.246 58.200 0.002 0.000 1.024 228 S CB -0.983 62.218 63.200 0.002 0.000 0.861 228 S HN 2.201 nan 8.310 nan 0.000 0.456 229 A N 2.067 124.887 122.820 0.000 0.000 1.892 229 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 229 A C 2.278 179.857 177.584 -0.008 0.000 1.188 229 A CA 1.818 53.854 52.037 -0.003 0.000 0.631 229 A CB -0.968 18.032 19.000 -0.000 0.000 0.822 229 A HN 0.546 nan 8.150 nan 0.000 0.447 230 L N -0.562 120.657 121.223 -0.006 0.000 2.056 230 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 230 L C 2.451 179.314 176.870 -0.012 0.000 1.078 230 L CA 2.757 57.591 54.840 -0.011 0.000 0.749 230 L CB -0.906 41.151 42.059 -0.004 0.000 0.901 230 L HN 0.484 nan 8.230 nan 0.000 0.433 231 Q N 0.095 119.891 119.800 -0.008 0.000 2.112 231 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 231 Q C 2.181 178.174 176.000 -0.012 0.000 0.987 231 Q CA 2.363 58.161 55.803 -0.008 0.000 0.858 231 Q CB -0.628 28.108 28.738 -0.005 0.000 0.905 231 Q HN 0.614 nan 8.270 nan 0.000 0.420 232 A N -0.431 122.383 122.820 -0.011 0.000 1.986 232 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 232 A C 1.649 179.222 177.584 -0.019 0.000 1.171 232 A CA 1.552 53.581 52.037 -0.013 0.000 0.640 232 A CB -0.518 18.476 19.000 -0.011 0.000 0.811 232 A HN 0.414 nan 8.150 nan 0.000 0.451 233 L N -0.603 120.605 121.223 -0.025 0.000 2.612 233 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 233 L C 0.185 177.035 176.870 -0.035 0.000 1.140 233 L CA 0.441 55.260 54.840 -0.035 0.000 0.896 233 L CB -0.320 41.710 42.059 -0.047 0.000 1.065 233 L HN 0.195 nan 8.230 nan 0.000 0.447 234 L N 0.000 121.207 121.223 -0.026 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502