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 3ixc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREVLVPYAG VSPSVDSTAF IAGNARIIGD VCIGKNASIW YGTVLRGDVD DATA SEQUENCE KIEVGEGTNI QDNTVVHTXX XXGDTVIGKF VTIGHSCILH ACTLGNNAFV DATA SEQUENCE GMGSIVMDRA VMEEGSMLAA GSLLTRGKIV KSGELWAGRP AKFLRMMTEE DATA SEQUENCE EILYLQKSAE NYIALSRGYL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 R N 0.978 121.461 120.500 -0.029 0.000 2.105 2 R HA 0.184 4.523 4.340 -0.001 0.000 0.239 2 R C 1.984 178.272 176.300 -0.020 0.000 1.135 2 R CA 3.237 59.324 56.100 -0.021 0.000 0.967 2 R CB -1.707 28.585 30.300 -0.014 0.000 0.861 2 R HN 1.629 nan 8.270 nan 0.000 0.442 3 E N -0.199 119.988 120.200 -0.022 0.000 2.250 3 E HA 0.215 4.565 4.350 -0.001 0.000 0.192 3 E C 2.233 178.816 176.600 -0.029 0.000 0.986 3 E CA 0.882 57.271 56.400 -0.019 0.000 0.849 3 E CB -0.290 29.402 29.700 -0.013 0.000 0.797 3 E HN 0.400 nan 8.360 nan 0.000 0.482 4 V N 0.520 120.406 119.914 -0.046 0.000 2.407 4 V HA 0.095 4.214 4.120 -0.001 0.000 0.245 4 V C 1.215 177.272 176.094 -0.061 0.000 1.041 4 V CA 0.709 62.968 62.300 -0.067 0.000 1.040 4 V CB -0.153 31.607 31.823 -0.104 0.000 0.671 4 V HN 0.468 nan 8.190 nan 0.000 0.455 5 L N 1.032 122.224 121.223 -0.052 0.000 2.257 5 L HA 0.457 4.796 4.340 -0.001 0.000 0.290 5 L C -0.910 175.948 176.870 -0.021 0.000 1.044 5 L CA -0.211 54.604 54.840 -0.041 0.000 0.810 5 L CB 1.352 43.384 42.059 -0.044 0.000 1.193 5 L HN -0.040 nan 8.230 nan 0.000 0.425 6 V N 4.797 124.706 119.914 -0.009 0.000 2.448 6 V HA 0.422 4.542 4.120 -0.001 0.000 0.295 6 V C -2.061 174.053 176.094 0.035 0.000 1.025 6 V CA -1.738 60.569 62.300 0.012 0.000 0.859 6 V CB 1.864 33.697 31.823 0.018 0.000 0.988 6 V HN 0.584 nan 8.190 nan 0.000 0.431 7 P HA 0.263 nan 4.420 nan 0.000 0.278 7 P C -1.569 175.799 177.300 0.112 0.000 1.238 7 P CA -0.239 62.889 63.100 0.048 0.000 0.794 7 P CB 0.858 32.563 31.700 0.008 0.000 0.955 8 Y N 1.592 121.884 120.300 -0.013 0.000 2.386 8 Y HA 0.438 4.987 4.550 -0.001 0.000 0.334 8 Y C 0.197 176.091 175.900 -0.009 0.000 1.002 8 Y CA -0.356 57.739 58.100 -0.009 0.000 1.068 8 Y CB 1.478 39.936 38.460 -0.003 0.000 1.203 8 Y HN 0.739 nan 8.280 nan 0.000 0.443 9 A N 3.895 126.310 122.820 -0.675 0.000 2.704 9 A HA 0.001 4.320 4.320 -0.001 0.000 0.299 9 A C 1.617 179.103 177.584 -0.163 0.000 1.507 9 A CA 1.773 53.548 52.037 -0.435 0.000 0.776 9 A CB -2.155 16.603 19.000 -0.405 0.000 1.027 9 A HN 2.526 nan 8.150 nan 0.000 0.475 10 G N -3.783 104.944 108.800 -0.121 0.000 2.179 10 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.260 10 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.260 10 G C 0.318 175.201 174.900 -0.027 0.000 0.977 10 G CA 0.548 45.611 45.100 -0.062 0.000 0.641 10 G HN 1.877 nan 8.290 nan 0.000 0.533 11 V N 1.051 120.962 119.914 -0.004 0.000 2.435 11 V HA 0.744 4.864 4.120 -0.001 0.000 0.290 11 V C 0.329 176.440 176.094 0.028 0.000 1.030 11 V CA -0.240 62.071 62.300 0.018 0.000 0.881 11 V CB 1.771 33.618 31.823 0.039 0.000 0.983 11 V HN 0.308 nan 8.190 nan 0.000 0.445 12 S N 5.162 120.868 115.700 0.010 0.000 2.568 12 S HA 0.662 5.132 4.470 -0.001 0.000 0.302 12 S C -2.626 171.972 174.600 -0.004 0.000 1.082 12 S CA -1.126 57.077 58.200 0.006 0.000 1.009 12 S CB 2.131 65.328 63.200 -0.005 0.000 1.069 12 S HN 0.560 nan 8.310 nan 0.000 0.500 13 P HA 0.159 nan 4.420 nan 0.000 0.269 13 P C -1.053 176.229 177.300 -0.030 0.000 1.215 13 P CA -0.195 62.890 63.100 -0.024 0.000 0.780 13 P CB 0.496 32.174 31.700 -0.037 0.000 0.898 14 S N 1.707 117.386 115.700 -0.034 0.000 2.448 14 S HA 0.440 4.909 4.470 -0.001 0.000 0.320 14 S C -0.833 173.739 174.600 -0.046 0.000 1.071 14 S CA -0.564 57.615 58.200 -0.036 0.000 1.113 14 S CB -0.262 62.919 63.200 -0.031 0.000 0.972 14 S HN 0.113 nan 8.310 nan 0.000 0.465 15 V N 5.583 125.467 119.914 -0.050 0.000 2.444 15 V HA 0.356 4.475 4.120 -0.001 0.000 0.294 15 V C 0.231 176.293 176.094 -0.052 0.000 1.022 15 V CA -1.091 61.172 62.300 -0.061 0.000 0.850 15 V CB 1.644 33.420 31.823 -0.079 0.000 0.992 15 V HN 0.871 nan 8.190 nan 0.000 0.426 16 D N 3.085 123.454 120.400 -0.051 0.000 2.488 16 D HA -0.039 4.600 4.640 -0.001 0.000 0.238 16 D C 1.432 177.710 176.300 -0.037 0.000 1.138 16 D CA 0.672 54.648 54.000 -0.040 0.000 0.873 16 D CB 1.502 42.277 40.800 -0.040 0.000 1.183 16 D HN 0.718 nan 8.370 nan 0.000 0.458 17 S N 1.485 117.170 115.700 -0.025 0.000 2.469 17 S HA -0.184 4.285 4.470 -0.001 0.000 0.238 17 S C 1.644 176.239 174.600 -0.008 0.000 0.998 17 S CA 1.532 59.721 58.200 -0.018 0.000 0.957 17 S CB -0.350 62.843 63.200 -0.011 0.000 0.764 17 S HN 0.622 nan 8.310 nan 0.000 0.514 18 T N -1.092 113.459 114.554 -0.005 0.000 3.107 18 T HA 0.565 4.914 4.350 -0.001 0.000 0.249 18 T C 0.607 175.315 174.700 0.014 0.000 1.096 18 T CA 0.131 62.237 62.100 0.010 0.000 1.012 18 T CB -0.231 68.645 68.868 0.014 0.000 0.977 18 T HN 0.551 nan 8.240 nan 0.000 0.527 19 A N 1.610 124.423 122.820 -0.013 0.000 2.388 19 A HA 0.554 4.874 4.320 -0.001 0.000 0.257 19 A C -0.407 177.166 177.584 -0.017 0.000 1.095 19 A CA -0.661 51.360 52.037 -0.027 0.000 0.791 19 A CB -0.192 18.763 19.000 -0.075 0.000 1.029 19 A HN 0.529 nan 8.150 nan 0.000 0.489 20 F N 4.282 124.116 119.950 -0.193 0.000 2.411 20 F HA 0.556 5.083 4.527 -0.000 0.000 0.350 20 F C -0.559 175.002 175.800 -0.398 0.000 1.114 20 F CA -1.229 56.592 58.000 -0.300 0.000 1.135 20 F CB 0.600 39.357 39.000 -0.406 0.000 1.120 20 F HN 0.319 nan 8.300 nan 0.000 0.495 21 I N 6.766 126.689 120.570 -1.077 0.000 2.410 21 I HA 0.344 4.514 4.170 -0.001 0.000 0.286 21 I C 0.274 175.586 176.117 -1.342 0.000 1.009 21 I CA -0.910 59.767 61.300 -1.039 0.000 1.111 21 I CB 0.653 38.344 38.000 -0.516 0.000 1.262 21 I HN 0.756 nan 8.210 nan 0.000 0.443 22 A N 4.178 126.102 122.820 -1.493 0.000 2.531 22 A HA 0.391 4.710 4.320 -0.001 0.000 0.236 22 A C 1.502 178.761 177.584 -0.540 0.000 1.062 22 A CA 0.527 51.882 52.037 -1.137 0.000 0.760 22 A CB 0.103 18.378 19.000 -1.209 0.000 0.995 22 A HN 0.987 nan 8.150 nan 0.000 0.501 23 G N 1.148 109.785 108.800 -0.272 0.000 2.470 23 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.220 23 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.220 23 G C 0.866 175.738 174.900 -0.047 0.000 1.121 23 G CA 1.068 46.109 45.100 -0.099 0.000 0.766 23 G HN 0.947 nan 8.290 nan 0.000 0.553 24 N N 0.257 118.953 118.700 -0.007 0.000 2.214 24 N HA 0.379 5.119 4.740 -0.001 0.000 0.214 24 N C 0.630 176.133 175.510 -0.012 0.000 1.132 24 N CA 0.207 53.276 53.050 0.033 0.000 0.856 24 N CB 0.055 38.617 38.487 0.126 0.000 1.020 24 N HN 0.196 nan 8.380 nan 0.000 0.509 25 A N 0.959 123.717 122.820 -0.104 0.000 2.366 25 A HA 0.550 4.869 4.320 -0.001 0.000 0.249 25 A C 0.105 177.636 177.584 -0.088 0.000 1.084 25 A CA -0.245 51.724 52.037 -0.115 0.000 0.794 25 A CB 0.480 19.348 19.000 -0.221 0.000 1.034 25 A HN 0.233 nan 8.150 nan 0.000 0.491 26 R N 1.035 121.494 120.500 -0.068 0.000 2.502 26 R HA 0.439 4.779 4.340 -0.001 0.000 0.300 26 R C -1.513 174.752 176.300 -0.058 0.000 0.984 26 R CA -0.478 55.589 56.100 -0.055 0.000 0.882 26 R CB 1.364 31.643 30.300 -0.035 0.000 1.180 26 R HN 0.593 nan 8.270 nan 0.000 0.444 27 I N 5.402 125.936 120.570 -0.060 0.000 2.411 27 I HA 0.432 4.602 4.170 -0.001 0.000 0.284 27 I C -0.170 175.927 176.117 -0.034 0.000 1.012 27 I CA -0.848 60.419 61.300 -0.056 0.000 1.119 27 I CB 1.329 39.283 38.000 -0.076 0.000 1.261 27 I HN 0.440 nan 8.210 nan 0.000 0.448 28 I N 4.759 125.316 120.570 -0.023 0.000 2.433 28 I HA 0.739 4.909 4.170 -0.001 0.000 0.292 28 I C 0.905 177.031 176.117 0.015 0.000 1.001 28 I CA 0.077 61.377 61.300 0.000 0.000 1.119 28 I CB 1.657 39.650 38.000 -0.011 0.000 1.289 28 I HN 0.842 nan 8.210 nan 0.000 0.438 29 G N 4.901 113.735 108.800 0.056 0.000 2.531 29 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.274 29 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.274 29 G C 0.026 174.950 174.900 0.039 0.000 1.159 29 G CA 0.152 45.304 45.100 0.087 0.000 0.969 29 G HN 0.691 nan 8.290 nan 0.000 0.554 30 D N 1.282 121.701 120.400 0.031 0.000 2.551 30 D HA 0.476 5.115 4.640 -0.001 0.000 0.223 30 D C -0.060 176.231 176.300 -0.015 0.000 1.144 30 D CA 0.149 54.154 54.000 0.009 0.000 1.025 30 D CB -0.060 40.746 40.800 0.010 0.000 1.085 30 D HN 0.488 nan 8.370 nan 0.000 0.506 31 V N 2.551 122.453 119.914 -0.020 0.000 2.638 31 V HA 0.355 4.475 4.120 -0.001 0.000 0.306 31 V C -0.146 175.925 176.094 -0.038 0.000 1.052 31 V CA -0.911 61.369 62.300 -0.033 0.000 0.885 31 V CB 1.985 33.785 31.823 -0.038 0.000 0.999 31 V HN 0.442 nan 8.190 nan 0.000 0.424 32 C N 5.937 125.210 119.300 -0.044 0.000 2.345 32 C HA 0.700 5.160 4.460 -0.001 0.000 0.323 32 C C -0.062 174.892 174.990 -0.059 0.000 1.276 32 C CA -0.616 58.373 59.018 -0.048 0.000 1.543 32 C CB 0.363 28.077 27.740 -0.043 0.000 2.211 32 C HN 0.730 nan 8.230 nan 0.000 0.493 33 I N 3.015 123.546 120.570 -0.065 0.000 2.418 33 I HA 0.476 4.645 4.170 -0.001 0.000 0.287 33 I C 0.872 176.944 176.117 -0.075 0.000 1.008 33 I CA 0.105 61.359 61.300 -0.077 0.000 1.104 33 I CB 1.474 39.420 38.000 -0.090 0.000 1.264 33 I HN 0.807 nan 8.210 nan 0.000 0.438 34 G N 4.323 113.073 108.800 -0.084 0.000 2.580 34 G HA2 0.203 4.162 3.960 -0.001 0.000 0.278 34 G HA3 0.203 4.162 3.960 -0.001 0.000 0.278 34 G C -0.315 174.537 174.900 -0.081 0.000 1.212 34 G CA -0.619 44.430 45.100 -0.086 0.000 0.939 34 G HN 0.676 nan 8.290 nan 0.000 0.513 35 K N 0.299 120.656 120.400 -0.072 0.000 2.511 35 K HA -0.096 4.224 4.320 -0.001 0.000 0.280 35 K C 0.297 176.865 176.600 -0.054 0.000 1.008 35 K CA 0.550 56.807 56.287 -0.050 0.000 1.050 35 K CB 0.006 32.484 32.500 -0.036 0.000 0.889 35 K HN 0.522 nan 8.250 nan 0.000 0.484 36 N N -0.099 118.592 118.700 -0.015 0.000 2.778 36 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 36 N C -0.567 174.953 175.510 0.016 0.000 1.069 36 N CA 1.290 54.351 53.050 0.019 0.000 0.831 36 N CB -1.661 36.855 38.487 0.049 0.000 1.142 36 N HN 0.713 nan 8.380 nan 0.000 0.573 37 A N 0.423 123.227 122.820 -0.028 0.000 2.386 37 A HA 0.579 4.899 4.320 -0.001 0.000 0.246 37 A C 0.726 178.317 177.584 0.012 0.000 1.089 37 A CA 0.612 52.634 52.037 -0.025 0.000 0.790 37 A CB 0.436 19.392 19.000 -0.073 0.000 1.042 37 A HN 0.649 nan 8.150 nan 0.000 0.497 38 S N 0.449 116.173 115.700 0.040 0.000 2.677 38 S HA 0.631 5.101 4.470 -0.001 0.000 0.283 38 S C -0.912 173.588 174.600 -0.167 0.000 1.159 38 S CA -0.631 57.554 58.200 -0.026 0.000 1.001 38 S CB 1.049 64.389 63.200 0.234 0.000 1.032 38 S HN 0.482 nan 8.310 nan 0.000 0.487 39 I N 2.931 123.225 120.570 -0.460 0.000 2.382 39 I HA 0.437 4.607 4.170 -0.001 0.000 0.286 39 I C -0.675 175.090 176.117 -0.587 0.000 1.002 39 I CA -0.613 60.476 61.300 -0.353 0.000 1.135 39 I CB 0.522 38.344 38.000 -0.296 0.000 1.288 39 I HN 0.795 nan 8.210 nan 0.000 0.448 40 W N 4.543 125.754 121.300 -0.148 0.000 2.181 40 W HA 0.401 5.061 4.660 -0.001 0.000 0.415 40 W C 0.004 176.427 176.519 -0.160 0.000 1.689 40 W CA -0.196 57.068 57.345 -0.136 0.000 1.859 40 W CB 0.075 29.578 29.460 0.070 0.000 1.425 40 W HN 0.223 nan 8.180 nan 0.000 0.713 41 Y N 1.237 121.729 120.300 0.321 0.000 2.620 41 Y HA 0.272 4.822 4.550 -0.001 0.000 0.330 41 Y C 1.403 177.378 175.900 0.125 0.000 1.186 41 Y CA 1.474 59.676 58.100 0.169 0.000 1.467 41 Y CB -0.120 38.465 38.460 0.208 0.000 1.262 41 Y HN 0.731 nan 8.280 nan 0.000 0.550 42 G N 1.509 110.427 108.800 0.198 0.000 2.168 42 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.263 42 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.263 42 G C 0.209 175.158 174.900 0.080 0.000 0.977 42 G CA 0.301 45.476 45.100 0.126 0.000 0.659 42 G HN 0.925 nan 8.290 nan 0.000 0.533 43 T N -1.688 112.904 114.554 0.063 0.000 2.919 43 T HA 0.551 4.900 4.350 -0.001 0.000 0.302 43 T C -0.001 174.696 174.700 -0.004 0.000 1.031 43 T CA -0.137 61.983 62.100 0.032 0.000 1.127 43 T CB 2.570 71.447 68.868 0.016 0.000 0.952 43 T HN 0.839 nan 8.240 nan 0.000 0.540 44 V N 4.571 124.484 119.914 -0.002 0.000 2.443 44 V HA 0.354 4.473 4.120 -0.001 0.000 0.293 44 V C -0.137 175.949 176.094 -0.013 0.000 1.021 44 V CA -0.853 61.437 62.300 -0.017 0.000 0.848 44 V CB 1.232 33.044 31.823 -0.018 0.000 0.998 44 V HN 0.842 nan 8.190 nan 0.000 0.424 45 L N 5.446 126.654 121.223 -0.025 0.000 2.297 45 L HA 0.582 4.922 4.340 -0.001 0.000 0.277 45 L C 0.264 177.127 176.870 -0.011 0.000 1.040 45 L CA -0.364 54.466 54.840 -0.017 0.000 0.867 45 L CB 1.066 43.103 42.059 -0.036 0.000 1.244 45 L HN 0.567 nan 8.230 nan 0.000 0.433 46 R N 2.276 122.787 120.500 0.020 0.000 2.369 46 R HA 0.351 4.690 4.340 -0.001 0.000 0.310 46 R C 0.575 176.920 176.300 0.075 0.000 1.141 46 R CA -0.252 55.862 56.100 0.023 0.000 1.116 46 R CB 0.840 31.111 30.300 -0.048 0.000 1.135 46 R HN 0.680 nan 8.270 nan 0.000 0.529 47 G N 3.096 111.892 108.800 -0.008 0.000 3.943 47 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.275 47 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.275 47 G C 0.137 174.987 174.900 -0.084 0.000 1.234 47 G CA -0.473 44.603 45.100 -0.039 0.000 1.522 47 G HN 0.769 nan 8.290 nan 0.000 0.636 48 D N -0.132 120.156 120.400 -0.186 0.000 2.144 48 D HA -0.118 4.521 4.640 -0.001 0.000 0.207 48 D C 2.174 178.284 176.300 -0.317 0.000 0.970 48 D CA 0.618 54.295 54.000 -0.539 0.000 0.853 48 D CB -0.269 39.864 40.800 -1.112 0.000 1.007 48 D HN 0.150 nan 8.370 nan 0.000 0.469 49 V N 0.262 120.049 119.914 -0.211 0.000 2.535 49 V HA 0.193 4.312 4.120 -0.001 0.000 0.246 49 V C 1.173 177.202 176.094 -0.108 0.000 1.045 49 V CA 1.818 64.039 62.300 -0.131 0.000 1.058 49 V CB -1.034 30.692 31.823 -0.160 0.000 0.689 49 V HN 0.613 nan 8.190 nan 0.000 0.461 50 D N -0.548 119.765 120.400 -0.146 0.000 2.664 50 D HA 0.588 5.228 4.640 -0.001 0.000 0.292 50 D C -0.390 175.853 176.300 -0.096 0.000 1.214 50 D CA -0.394 53.539 54.000 -0.111 0.000 0.932 50 D CB 1.292 42.010 40.800 -0.136 0.000 1.420 50 D HN 0.362 nan 8.370 nan 0.000 0.471 51 K N -0.371 119.985 120.400 -0.073 0.000 2.118 51 K HA 0.745 5.065 4.320 -0.001 0.000 0.264 51 K C -0.819 175.742 176.600 -0.064 0.000 1.000 51 K CA -0.430 55.823 56.287 -0.056 0.000 0.929 51 K CB 1.636 34.112 32.500 -0.039 0.000 1.021 51 K HN 0.507 nan 8.250 nan 0.000 0.463 52 I N 1.623 122.161 120.570 -0.053 0.000 2.436 52 I HA 0.219 4.388 4.170 -0.001 0.000 0.289 52 I C -0.748 175.340 176.117 -0.049 0.000 1.010 52 I CA -0.726 60.542 61.300 -0.053 0.000 1.098 52 I CB 2.078 40.050 38.000 -0.047 0.000 1.266 52 I HN 0.671 nan 8.210 nan 0.000 0.434 53 E N 5.523 125.692 120.200 -0.050 0.000 2.187 53 E HA 0.568 4.917 4.350 -0.001 0.000 0.268 53 E C -1.353 175.212 176.600 -0.058 0.000 0.896 53 E CA -0.743 55.626 56.400 -0.052 0.000 0.766 53 E CB 3.057 32.728 29.700 -0.048 0.000 1.142 53 E HN 0.218 nan 8.360 nan 0.000 0.408 54 V N 2.555 122.429 119.914 -0.066 0.000 2.376 54 V HA 0.412 4.531 4.120 -0.001 0.000 0.287 54 V C 0.577 176.615 176.094 -0.094 0.000 1.015 54 V CA -0.810 61.444 62.300 -0.077 0.000 0.834 54 V CB 1.544 33.321 31.823 -0.078 0.000 1.001 54 V HN 0.806 nan 8.190 nan 0.000 0.428 55 G N 2.697 111.432 108.800 -0.109 0.000 2.634 55 G HA2 0.318 4.278 3.960 -0.001 0.000 0.255 55 G HA3 0.318 4.278 3.960 -0.001 0.000 0.255 55 G C 0.015 174.790 174.900 -0.209 0.000 1.205 55 G CA -0.323 44.692 45.100 -0.143 0.000 0.884 55 G HN 0.833 nan 8.290 nan 0.000 0.549 56 E N -0.519 119.524 120.200 -0.261 0.000 2.568 56 E HA 0.220 4.570 4.350 -0.001 0.000 0.262 56 E C 1.350 177.578 176.600 -0.619 0.000 0.961 56 E CA 0.854 57.041 56.400 -0.354 0.000 0.945 56 E CB -0.146 29.350 29.700 -0.340 0.000 0.924 56 E HN 1.227 nan 8.360 nan 0.000 0.467 57 G N 3.422 111.976 108.800 -0.410 0.000 2.153 57 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.252 57 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.252 57 G C 0.204 175.011 174.900 -0.154 0.000 0.994 57 G CA 0.490 45.394 45.100 -0.327 0.000 0.698 57 G HN 0.603 nan 8.290 nan 0.000 0.521 58 T N 0.763 115.225 114.554 -0.154 0.000 2.845 58 T HA 0.516 4.866 4.350 -0.001 0.000 0.288 58 T C 0.335 175.022 174.700 -0.022 0.000 0.980 58 T CA 0.171 62.220 62.100 -0.084 0.000 1.071 58 T CB 0.969 69.769 68.868 -0.115 0.000 0.941 58 T HN 0.737 nan 8.240 nan 0.000 0.487 59 N N 2.143 120.817 118.700 -0.043 0.000 2.400 59 N HA 0.552 5.292 4.740 -0.001 0.000 0.288 59 N C -1.117 174.332 175.510 -0.102 0.000 1.024 59 N CA -0.800 52.240 53.050 -0.018 0.000 0.894 59 N CB 1.077 39.445 38.487 -0.199 0.000 1.173 59 N HN 0.450 nan 8.380 nan 0.000 0.487 60 I N 1.398 121.992 120.570 0.040 0.000 2.420 60 I HA 0.199 4.369 4.170 -0.001 0.000 0.282 60 I C 0.024 176.212 176.117 0.119 0.000 1.019 60 I CA -0.693 60.604 61.300 -0.006 0.000 1.130 60 I CB 1.138 39.130 38.000 -0.013 0.000 1.262 60 I HN 0.523 nan 8.210 nan 0.000 0.454 61 Q N 3.329 123.086 119.800 -0.072 0.000 2.308 61 Q HA 0.197 4.536 4.340 -0.001 0.000 0.207 61 Q C -0.648 175.433 176.000 0.135 0.000 1.035 61 Q CA -0.752 55.000 55.803 -0.084 0.000 1.008 61 Q CB 0.804 29.230 28.738 -0.520 0.000 1.168 61 Q HN 0.479 nan 8.270 nan 0.000 0.565 62 D N 1.383 121.958 120.400 0.292 0.000 2.488 62 D HA -0.023 4.617 4.640 -0.001 0.000 0.238 62 D C -0.149 176.284 176.300 0.222 0.000 1.138 62 D CA 0.320 54.523 54.000 0.340 0.000 0.873 62 D CB 0.167 41.202 40.800 0.392 0.000 1.183 62 D HN 0.416 nan 8.370 nan 0.000 0.458 63 N N -0.499 118.305 118.700 0.174 0.000 2.828 63 N HA -0.175 4.564 4.740 -0.001 0.000 0.248 63 N C -0.647 174.912 175.510 0.081 0.000 1.044 63 N CA 0.971 54.088 53.050 0.113 0.000 0.851 63 N CB -1.722 36.825 38.487 0.101 0.000 1.136 63 N HN 0.429 nan 8.380 nan 0.000 0.572 64 T N 0.450 115.050 114.554 0.076 0.000 2.919 64 T HA 0.412 4.762 4.350 -0.001 0.000 0.302 64 T C 0.569 175.290 174.700 0.035 0.000 1.031 64 T CA -0.129 61.997 62.100 0.044 0.000 1.127 64 T CB 1.574 70.455 68.868 0.022 0.000 0.952 64 T HN -0.059 nan 8.240 nan 0.000 0.540 65 V N 3.826 123.760 119.914 0.034 0.000 2.495 65 V HA 0.496 4.616 4.120 -0.001 0.000 0.298 65 V C -0.292 175.841 176.094 0.064 0.000 1.031 65 V CA -0.709 61.615 62.300 0.040 0.000 0.871 65 V CB 1.911 33.756 31.823 0.038 0.000 0.988 65 V HN 0.664 nan 8.190 nan 0.000 0.432 66 V N 4.788 124.742 119.914 0.067 0.000 2.487 66 V HA 0.620 4.740 4.120 -0.001 0.000 0.298 66 V C -0.312 175.867 176.094 0.140 0.000 1.028 66 V CA -0.356 61.995 62.300 0.085 0.000 0.860 66 V CB 1.449 33.289 31.823 0.028 0.000 0.991 66 V HN 1.010 nan 8.190 nan 0.000 0.427 67 H N 2.109 121.182 119.070 0.005 0.000 2.984 67 H HA 0.709 5.265 4.556 -0.001 0.000 0.277 67 H C -1.083 174.049 175.328 -0.326 0.000 1.502 67 H CA 0.275 56.255 56.048 -0.113 0.000 1.195 67 H CB 2.533 32.262 29.762 -0.056 0.000 1.866 67 H HN 0.731 nan 8.280 nan 0.000 0.594 74 D N 0.148 120.497 120.400 -0.085 0.000 2.487 74 D HA 0.752 5.391 4.640 -0.001 0.000 0.262 74 D C -0.139 176.110 176.300 -0.085 0.000 1.130 74 D CA -0.717 53.227 54.000 -0.093 0.000 1.038 74 D CB 1.109 41.866 40.800 -0.071 0.000 1.142 74 D HN 0.098 nan 8.370 nan 0.000 0.575 75 T N -0.152 114.354 114.554 -0.080 0.000 2.791 75 T HA 0.487 4.836 4.350 -0.001 0.000 0.288 75 T C -0.651 174.017 174.700 -0.053 0.000 0.999 75 T CA -0.640 61.422 62.100 -0.063 0.000 0.952 75 T CB 0.913 69.744 68.868 -0.061 0.000 0.938 75 T HN 0.252 nan 8.240 nan 0.000 0.444 76 V N 5.583 125.469 119.914 -0.047 0.000 2.350 76 V HA 0.503 4.622 4.120 -0.001 0.000 0.285 76 V C -0.310 175.758 176.094 -0.044 0.000 1.014 76 V CA -0.747 61.526 62.300 -0.045 0.000 0.831 76 V CB 1.131 32.930 31.823 -0.040 0.000 1.000 76 V HN 0.811 nan 8.190 nan 0.000 0.433 77 I N 4.076 124.616 120.570 -0.049 0.000 2.406 77 I HA 0.588 4.758 4.170 -0.001 0.000 0.290 77 I C 1.102 177.184 176.117 -0.057 0.000 0.999 77 I CA -0.187 61.082 61.300 -0.052 0.000 1.124 77 I CB 1.833 39.798 38.000 -0.058 0.000 1.289 77 I HN 0.681 nan 8.210 nan 0.000 0.441 78 G N 5.524 114.296 108.800 -0.048 0.000 2.485 78 G HA2 0.311 4.270 3.960 -0.001 0.000 0.260 78 G HA3 0.311 4.270 3.960 -0.001 0.000 0.260 78 G C -0.252 174.599 174.900 -0.082 0.000 1.459 78 G CA -0.587 44.485 45.100 -0.048 0.000 1.060 78 G HN 0.524 nan 8.290 nan 0.000 0.546 79 K N -0.933 119.418 120.400 -0.082 0.000 2.118 79 K HA 0.380 4.700 4.320 -0.001 0.000 0.267 79 K C -0.730 175.815 176.600 -0.091 0.000 0.991 79 K CA -0.498 55.652 56.287 -0.229 0.000 0.916 79 K CB 0.868 33.235 32.500 -0.222 0.000 1.041 79 K HN 0.270 nan 8.250 nan 0.000 0.455 80 F N -0.866 119.081 119.950 -0.005 0.000 3.091 80 F HA -0.221 4.305 4.527 -0.001 0.000 0.288 80 F C -0.026 175.764 175.800 -0.017 0.000 0.907 80 F CA -0.042 57.956 58.000 -0.003 0.000 1.028 80 F CB -2.067 36.936 39.000 0.005 0.000 1.022 80 F HN 0.160 nan 8.300 nan 0.000 0.665 81 V N -0.052 119.885 119.914 0.038 0.000 2.567 81 V HA 0.471 4.590 4.120 -0.001 0.000 0.289 81 V C 0.760 176.794 176.094 -0.100 0.000 1.049 81 V CA -0.333 61.959 62.300 -0.014 0.000 0.969 81 V CB 1.992 33.786 31.823 -0.049 0.000 0.995 81 V HN 0.239 nan 8.190 nan 0.000 0.471 82 T N 6.099 120.532 114.554 -0.203 0.000 2.770 82 T HA 0.539 4.888 4.350 -0.001 0.000 0.283 82 T C -0.466 173.918 174.700 -0.527 0.000 0.988 82 T CA -0.221 61.610 62.100 -0.449 0.000 0.957 82 T CB 0.495 68.944 68.868 -0.699 0.000 0.930 82 T HN 0.273 nan 8.240 nan 0.000 0.443 83 I N 3.536 123.848 120.570 -0.429 0.000 2.354 83 I HA 0.374 4.543 4.170 -0.001 0.000 0.286 83 I C 1.160 177.038 176.117 -0.400 0.000 1.007 83 I CA -0.645 60.452 61.300 -0.339 0.000 1.167 83 I CB 0.752 38.635 38.000 -0.194 0.000 1.320 83 I HN 0.673 nan 8.210 nan 0.000 0.458 84 G N 5.763 114.329 108.800 -0.389 0.000 2.683 84 G HA2 0.112 4.072 3.960 -0.001 0.000 0.260 84 G HA3 0.112 4.072 3.960 -0.001 0.000 0.260 84 G C 0.188 174.918 174.900 -0.284 0.000 1.238 84 G CA -0.395 44.465 45.100 -0.400 0.000 0.934 84 G HN 0.615 nan 8.290 nan 0.000 0.534 85 H N -0.301 118.729 119.070 -0.067 0.000 2.871 85 H HA 0.059 4.615 4.556 -0.001 0.000 0.355 85 H C 0.982 176.307 175.328 -0.005 0.000 1.092 85 H CA 0.942 56.977 56.048 -0.022 0.000 1.420 85 H CB 0.468 30.231 29.762 0.003 0.000 1.400 85 H HN 0.546 nan 8.280 nan 0.000 0.604 86 S N -0.272 115.507 115.700 0.132 0.000 3.641 86 S HA -0.163 4.306 4.470 -0.001 0.000 0.346 86 S C 0.467 175.096 174.600 0.049 0.000 1.074 86 S CA 0.497 58.748 58.200 0.084 0.000 1.026 86 S CB -1.705 61.546 63.200 0.086 0.000 0.908 86 S HN 0.638 nan 8.310 nan 0.000 0.479 87 C N 1.019 120.335 119.300 0.027 0.000 2.422 87 C HA 0.686 5.146 4.460 -0.001 0.000 0.364 87 C C 0.887 175.886 174.990 0.014 0.000 1.251 87 C CA -0.615 58.409 59.018 0.010 0.000 2.441 87 C CB 0.104 27.834 27.740 -0.016 0.000 2.393 87 C HN 0.634 nan 8.230 nan 0.000 0.606 88 I N 2.111 122.687 120.570 0.010 0.000 2.447 88 I HA 0.426 4.596 4.170 -0.001 0.000 0.287 88 I C -0.830 175.303 176.117 0.026 0.000 1.023 88 I CA -0.070 61.239 61.300 0.016 0.000 1.083 88 I CB 0.790 38.779 38.000 -0.019 0.000 1.245 88 I HN 0.325 nan 8.210 nan 0.000 0.434 89 L N 5.763 127.026 121.223 0.068 0.000 2.333 89 L HA 0.542 4.881 4.340 -0.001 0.000 0.280 89 L C 0.016 176.999 176.870 0.189 0.000 1.004 89 L CA -0.523 54.365 54.840 0.080 0.000 0.820 89 L CB 1.561 43.641 42.059 0.035 0.000 1.247 89 L HN 0.645 nan 8.230 nan 0.000 0.416 90 H N 1.592 120.656 119.070 -0.009 0.000 3.209 90 H HA 0.354 4.910 4.556 -0.001 0.000 0.225 90 H C 0.464 175.764 175.328 -0.046 0.000 1.599 90 H CA -0.701 55.335 56.048 -0.020 0.000 1.691 90 H CB 1.441 31.196 29.762 -0.011 0.000 1.473 90 H HN 0.692 nan 8.280 nan 0.000 0.981 91 A N 1.380 124.154 122.820 -0.077 0.000 3.270 91 A HA 0.035 4.354 4.320 -0.001 0.000 0.271 91 A C 0.488 178.053 177.584 -0.031 0.000 2.082 91 A CA 0.210 52.197 52.037 -0.084 0.000 1.509 91 A CB -2.134 16.796 19.000 -0.116 0.000 0.851 91 A HN 0.510 nan 8.150 nan 0.000 0.589 92 C N -1.285 118.002 119.300 -0.021 0.000 2.668 92 C HA 0.940 5.399 4.460 -0.001 0.000 0.355 92 C C 0.132 175.102 174.990 -0.033 0.000 1.277 92 C CA -0.640 58.365 59.018 -0.021 0.000 1.787 92 C CB 1.290 29.024 27.740 -0.010 0.000 2.233 92 C HN 0.472 nan 8.230 nan 0.000 0.495 93 T N 2.161 116.693 114.554 -0.038 0.000 2.840 93 T HA 0.599 4.949 4.350 -0.001 0.000 0.287 93 T C -0.766 173.908 174.700 -0.043 0.000 0.991 93 T CA -0.162 61.915 62.100 -0.039 0.000 0.964 93 T CB 0.745 69.591 68.868 -0.038 0.000 0.954 93 T HN 0.610 nan 8.240 nan 0.000 0.438 94 L N 2.849 124.049 121.223 -0.039 0.000 2.319 94 L HA 0.636 4.975 4.340 -0.001 0.000 0.281 94 L C 1.053 177.908 176.870 -0.025 0.000 1.005 94 L CA -1.049 53.769 54.840 -0.036 0.000 0.828 94 L CB 1.449 43.485 42.059 -0.037 0.000 1.227 94 L HN 0.736 nan 8.230 nan 0.000 0.415 95 G N 1.869 110.659 108.800 -0.017 0.000 2.634 95 G HA2 0.110 4.069 3.960 -0.001 0.000 0.255 95 G HA3 0.110 4.069 3.960 -0.001 0.000 0.255 95 G C 0.040 174.950 174.900 0.017 0.000 1.205 95 G CA -0.602 44.496 45.100 -0.002 0.000 0.884 95 G HN 0.626 nan 8.290 nan 0.000 0.549 96 N N -0.004 118.716 118.700 0.034 0.000 2.353 96 N HA -0.078 4.661 4.740 -0.001 0.000 0.248 96 N C 0.839 176.403 175.510 0.090 0.000 1.240 96 N CA 0.703 53.796 53.050 0.072 0.000 0.862 96 N CB 0.039 38.588 38.487 0.103 0.000 1.086 96 N HN 0.741 nan 8.380 nan 0.000 0.453 97 N N -2.045 116.731 118.700 0.127 0.000 2.778 97 N HA -0.234 4.505 4.740 -0.001 0.000 0.249 97 N C -0.573 175.009 175.510 0.119 0.000 1.069 97 N CA 0.479 53.607 53.050 0.131 0.000 0.831 97 N CB -0.667 37.885 38.487 0.107 0.000 1.142 97 N HN 0.728 nan 8.380 nan 0.000 0.573 98 A N 0.311 123.182 122.820 0.086 0.000 2.483 98 A HA 0.455 4.775 4.320 -0.001 0.000 0.238 98 A C -0.228 177.437 177.584 0.134 0.000 1.070 98 A CA 0.433 52.523 52.037 0.089 0.000 0.770 98 A CB 0.188 19.206 19.000 0.030 0.000 1.008 98 A HN 0.336 nan 8.150 nan 0.000 0.497 99 F N 2.399 122.352 119.950 0.004 0.000 2.539 99 F HA 0.505 5.032 4.527 -0.001 0.000 0.328 99 F C -0.810 174.993 175.800 0.006 0.000 1.148 99 F CA -0.618 57.387 58.000 0.009 0.000 0.940 99 F CB 1.791 40.817 39.000 0.044 0.000 1.194 99 F HN 0.315 nan 8.300 nan 0.000 0.438 100 V N 5.997 125.854 119.914 -0.095 0.000 2.328 100 V HA 0.462 4.582 4.120 -0.001 0.000 0.278 100 V C 0.725 176.793 176.094 -0.042 0.000 1.021 100 V CA -0.685 61.608 62.300 -0.011 0.000 0.838 100 V CB 0.974 32.756 31.823 -0.068 0.000 0.999 100 V HN 0.916 nan 8.190 nan 0.000 0.447 101 G N 5.562 114.466 108.800 0.172 0.000 2.491 101 G HA2 0.310 4.269 3.960 -0.001 0.000 0.238 101 G HA3 0.310 4.269 3.960 -0.001 0.000 0.238 101 G C 0.352 175.292 174.900 0.066 0.000 1.277 101 G CA -0.556 44.661 45.100 0.196 0.000 0.851 101 G HN 0.908 nan 8.290 nan 0.000 0.573 102 M N 1.301 120.937 119.600 0.060 0.000 2.245 102 M HA 0.335 4.815 4.480 -0.001 0.000 0.335 102 M C 1.140 177.480 176.300 0.067 0.000 1.155 102 M CA 1.022 56.353 55.300 0.051 0.000 1.055 102 M CB 0.033 32.712 32.600 0.132 0.000 1.670 102 M HN 1.543 nan 8.290 nan 0.000 0.447 103 G N 2.395 111.230 108.800 0.058 0.000 2.160 103 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.251 103 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.251 103 G C -0.112 174.812 174.900 0.040 0.000 1.008 103 G CA 0.312 45.443 45.100 0.051 0.000 0.724 103 G HN 0.911 nan 8.290 nan 0.000 0.514 104 S N -0.674 115.047 115.700 0.034 0.000 2.654 104 S HA 0.779 5.249 4.470 -0.001 0.000 0.283 104 S C 0.307 174.918 174.600 0.019 0.000 1.180 104 S CA -0.421 57.799 58.200 0.033 0.000 1.021 104 S CB 1.537 64.762 63.200 0.042 0.000 1.018 104 S HN 0.387 nan 8.310 nan 0.000 0.532 105 I N 1.909 122.490 120.570 0.018 0.000 2.436 105 I HA 0.416 4.585 4.170 -0.001 0.000 0.289 105 I C -1.151 174.971 176.117 0.008 0.000 1.010 105 I CA -0.751 60.549 61.300 0.001 0.000 1.098 105 I CB 1.839 39.831 38.000 -0.013 0.000 1.266 105 I HN 0.212 nan 8.210 nan 0.000 0.434 106 V N 6.810 126.727 119.914 0.005 0.000 2.378 106 V HA 0.451 4.570 4.120 -0.001 0.000 0.288 106 V C 0.231 176.339 176.094 0.024 0.000 1.016 106 V CA -0.501 61.806 62.300 0.011 0.000 0.840 106 V CB 1.535 33.360 31.823 0.003 0.000 0.994 106 V HN 0.687 nan 8.190 nan 0.000 0.431 107 M N 1.716 121.329 119.600 0.023 0.000 2.369 107 M HA 0.446 4.926 4.480 -0.001 0.000 0.291 107 M C -0.121 176.218 176.300 0.065 0.000 1.178 107 M CA -0.823 54.501 55.300 0.040 0.000 0.996 107 M CB 0.579 33.192 32.600 0.021 0.000 1.472 107 M HN 0.461 nan 8.290 nan 0.000 0.496 108 D N 1.233 121.691 120.400 0.097 0.000 2.583 108 D HA -0.011 4.628 4.640 -0.001 0.000 0.232 108 D C 0.452 176.767 176.300 0.025 0.000 1.128 108 D CA 0.970 55.009 54.000 0.064 0.000 0.859 108 D CB 0.303 41.143 40.800 0.065 0.000 1.169 108 D HN 0.540 nan 8.370 nan 0.000 0.481 109 R N -0.507 119.995 120.500 0.004 0.000 3.922 109 R HA -0.213 4.127 4.340 -0.001 0.000 0.447 109 R C 0.245 176.536 176.300 -0.014 0.000 1.035 109 R CA 1.034 57.130 56.100 -0.008 0.000 1.289 109 R CB -1.770 28.529 30.300 -0.002 0.000 1.906 109 R HN 0.501 nan 8.270 nan 0.000 0.540 110 A N 1.195 124.006 122.820 -0.014 0.000 2.445 110 A HA 0.473 4.793 4.320 -0.001 0.000 0.242 110 A C 0.388 177.937 177.584 -0.059 0.000 1.075 110 A CA 0.214 52.228 52.037 -0.040 0.000 0.777 110 A CB 0.700 19.678 19.000 -0.037 0.000 1.013 110 A HN 0.048 nan 8.150 nan 0.000 0.493 111 V N 3.139 122.996 119.914 -0.095 0.000 2.638 111 V HA 0.390 4.510 4.120 -0.001 0.000 0.306 111 V C -0.218 175.789 176.094 -0.145 0.000 1.052 111 V CA -0.224 62.019 62.300 -0.096 0.000 0.885 111 V CB 1.710 33.487 31.823 -0.077 0.000 0.999 111 V HN 0.928 nan 8.190 nan 0.000 0.424 112 M N 3.633 123.164 119.600 -0.115 0.000 2.149 112 M HA 0.465 4.944 4.480 -0.001 0.000 0.342 112 M C 0.086 176.341 176.300 -0.075 0.000 1.068 112 M CA -0.347 54.878 55.300 -0.124 0.000 0.991 112 M CB 1.493 34.037 32.600 -0.093 0.000 1.596 112 M HN 0.641 nan 8.290 nan 0.000 0.439 113 E N 1.647 121.803 120.200 -0.073 0.000 2.410 113 E HA 0.028 4.377 4.350 -0.001 0.000 0.255 113 E C 0.073 176.668 176.600 -0.008 0.000 1.194 113 E CA -0.368 56.012 56.400 -0.034 0.000 0.955 113 E CB 0.628 30.313 29.700 -0.025 0.000 0.988 113 E HN 0.453 nan 8.360 nan 0.000 0.461 114 E N 0.795 121.000 120.200 0.007 0.000 2.568 114 E HA -0.120 4.229 4.350 -0.001 0.000 0.262 114 E C 0.215 176.838 176.600 0.037 0.000 0.961 114 E CA 1.014 57.430 56.400 0.026 0.000 0.945 114 E CB 0.269 29.987 29.700 0.030 0.000 0.924 114 E HN 0.725 nan 8.360 nan 0.000 0.467 115 G N 3.672 112.504 108.800 0.054 0.000 2.295 115 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.287 115 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.287 115 G C 0.035 174.975 174.900 0.067 0.000 1.055 115 G CA 0.740 45.878 45.100 0.064 0.000 0.922 115 G HN 0.865 nan 8.290 nan 0.000 0.503 116 S N -1.383 114.356 115.700 0.065 0.000 2.689 116 S HA 0.888 5.358 4.470 -0.001 0.000 0.306 116 S C -0.294 174.362 174.600 0.094 0.000 1.104 116 S CA -0.313 57.925 58.200 0.063 0.000 0.973 116 S CB 2.783 65.987 63.200 0.006 0.000 1.121 116 S HN 1.119 nan 8.310 nan 0.000 0.523 117 M N 1.514 121.175 119.600 0.102 0.000 2.433 117 M HA 0.552 5.032 4.480 -0.001 0.000 0.290 117 M C -2.369 174.020 176.300 0.149 0.000 1.173 117 M CA -0.699 54.689 55.300 0.147 0.000 0.905 117 M CB 1.746 34.401 32.600 0.092 0.000 1.692 117 M HN 0.767 nan 8.290 nan 0.000 0.462 118 L N 3.485 124.817 121.223 0.181 0.000 2.313 118 L HA 0.742 5.082 4.340 -0.001 0.000 0.283 118 L C 0.134 177.113 176.870 0.182 0.000 1.013 118 L CA -0.909 54.034 54.840 0.171 0.000 0.816 118 L CB 1.830 43.966 42.059 0.127 0.000 1.236 118 L HN 0.919 nan 8.230 nan 0.000 0.419 119 A N 2.740 125.646 122.820 0.143 0.000 2.448 119 A HA 0.556 4.875 4.320 -0.001 0.000 0.239 119 A C 0.597 178.252 177.584 0.119 0.000 1.080 119 A CA 0.038 52.142 52.037 0.112 0.000 0.779 119 A CB 0.354 19.395 19.000 0.067 0.000 1.026 119 A HN 0.843 nan 8.150 nan 0.000 0.499 120 A N 0.260 123.149 122.820 0.115 0.000 2.587 120 A HA 0.446 4.765 4.320 -0.001 0.000 0.235 120 A C 1.647 179.275 177.584 0.074 0.000 1.044 120 A CA 0.952 53.049 52.037 0.100 0.000 0.754 120 A CB -0.923 18.134 19.000 0.095 0.000 0.968 120 A HN 2.805 nan 8.150 nan 0.000 0.509 121 G N 1.825 110.665 108.800 0.066 0.000 2.153 121 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.252 121 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.252 121 G C 0.418 175.350 174.900 0.053 0.000 0.994 121 G CA 0.449 45.580 45.100 0.052 0.000 0.698 121 G HN 1.184 nan 8.290 nan 0.000 0.521 122 S N -0.857 114.883 115.700 0.067 0.000 2.617 122 S HA 0.644 5.113 4.470 -0.001 0.000 0.269 122 S C 0.203 174.843 174.600 0.068 0.000 1.292 122 S CA -0.313 57.934 58.200 0.079 0.000 1.010 122 S CB 1.873 65.139 63.200 0.111 0.000 0.944 122 S HN 0.619 nan 8.310 nan 0.000 0.536 123 L N 3.112 124.380 121.223 0.076 0.000 2.401 123 L HA 0.471 4.811 4.340 -0.001 0.000 0.263 123 L C -1.433 175.492 176.870 0.092 0.000 1.004 123 L CA -0.719 54.158 54.840 0.063 0.000 0.881 123 L CB 0.883 42.969 42.059 0.045 0.000 1.219 123 L HN 0.480 nan 8.230 nan 0.000 0.441 124 L N 5.196 126.469 121.223 0.084 0.000 2.283 124 L HA 0.386 4.726 4.340 -0.001 0.000 0.287 124 L C 0.668 177.580 176.870 0.070 0.000 1.073 124 L CA 0.281 55.181 54.840 0.099 0.000 0.822 124 L CB 1.208 43.293 42.059 0.044 0.000 1.186 124 L HN 0.669 nan 8.230 nan 0.000 0.436 125 T N 2.311 116.923 114.554 0.096 0.000 2.788 125 T HA 0.409 4.758 4.350 -0.001 0.000 0.280 125 T C 0.540 175.273 174.700 0.055 0.000 0.984 125 T CA -0.779 61.362 62.100 0.069 0.000 0.972 125 T CB 0.357 69.272 68.868 0.077 0.000 1.039 125 T HN 0.586 nan 8.240 nan 0.000 0.530 126 R N 0.448 120.975 120.500 0.045 0.000 2.504 126 R HA 0.346 4.686 4.340 -0.001 0.000 0.291 126 R C 1.643 177.964 176.300 0.034 0.000 0.974 126 R CA 1.049 57.170 56.100 0.036 0.000 1.077 126 R CB -0.443 29.877 30.300 0.034 0.000 0.926 126 R HN 1.123 nan 8.270 nan 0.000 0.407 127 G N 1.850 110.661 108.800 0.019 0.000 2.184 127 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.264 127 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.264 127 G C 0.040 174.947 174.900 0.012 0.000 0.975 127 G CA -0.024 45.084 45.100 0.013 0.000 0.642 127 G HN 0.445 nan 8.290 nan 0.000 0.536 128 K N 0.211 120.620 120.400 0.016 0.000 2.326 128 K HA 0.508 4.828 4.320 -0.001 0.000 0.275 128 K C 0.428 176.949 176.600 -0.132 0.000 1.018 128 K CA -0.084 56.209 56.287 0.011 0.000 0.962 128 K CB 1.027 33.584 32.500 0.095 0.000 0.953 128 K HN 0.352 nan 8.250 nan 0.000 0.475 129 I N 2.569 123.039 120.570 -0.168 0.000 2.382 129 I HA 0.115 4.285 4.170 -0.001 0.000 0.286 129 I C -0.383 175.457 176.117 -0.463 0.000 1.002 129 I CA -1.004 60.157 61.300 -0.232 0.000 1.135 129 I CB 1.783 39.733 38.000 -0.084 0.000 1.288 129 I HN 0.058 nan 8.210 nan 0.000 0.448 130 V N 7.082 126.616 119.914 -0.635 0.000 2.408 130 V HA 0.240 4.360 4.120 -0.001 0.000 0.267 130 V C 0.451 176.391 176.094 -0.257 0.000 1.047 130 V CA -0.649 61.184 62.300 -0.778 0.000 0.937 130 V CB 0.643 31.970 31.823 -0.826 0.000 0.999 130 V HN 0.639 nan 8.190 nan 0.000 0.472 131 K N 2.534 122.900 120.400 -0.056 0.000 2.126 131 K HA 0.391 4.710 4.320 -0.001 0.000 0.257 131 K C 0.434 177.062 176.600 0.047 0.000 1.007 131 K CA -0.438 55.859 56.287 0.016 0.000 0.928 131 K CB 0.733 33.269 32.500 0.058 0.000 1.013 131 K HN 0.633 nan 8.250 nan 0.000 0.473 132 S N 0.708 116.430 115.700 0.037 0.000 2.563 132 S HA 0.102 4.571 4.470 -0.001 0.000 0.294 132 S C 1.244 175.893 174.600 0.081 0.000 1.279 132 S CA 0.871 59.101 58.200 0.049 0.000 1.069 132 S CB 0.273 63.495 63.200 0.037 0.000 0.828 132 S HN 0.928 nan 8.310 nan 0.000 0.497 133 G N 2.556 111.409 108.800 0.089 0.000 2.199 133 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.254 133 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.254 133 G C -0.191 174.808 174.900 0.165 0.000 0.982 133 G CA 0.109 45.273 45.100 0.107 0.000 0.632 133 G HN 0.672 nan 8.290 nan 0.000 0.529 134 E N -0.218 120.117 120.200 0.225 0.000 2.313 134 E HA 0.568 4.918 4.350 -0.001 0.000 0.272 134 E C -0.439 176.341 176.600 0.300 0.000 1.038 134 E CA -0.755 55.878 56.400 0.388 0.000 0.863 134 E CB 1.861 31.942 29.700 0.634 0.000 1.060 134 E HN 0.236 nan 8.360 nan 0.000 0.402 135 L N 3.317 124.690 121.223 0.250 0.000 2.305 135 L HA 0.432 4.771 4.340 -0.001 0.000 0.284 135 L C -1.774 175.252 176.870 0.259 0.000 1.013 135 L CA -0.330 54.614 54.840 0.172 0.000 0.819 135 L CB 0.409 42.477 42.059 0.015 0.000 1.227 135 L HN 0.458 nan 8.230 nan 0.000 0.417 136 W N 4.445 125.738 121.300 -0.011 0.000 2.639 136 W HA 0.859 5.519 4.660 -0.001 0.000 0.347 136 W C -0.340 176.170 176.519 -0.015 0.000 1.067 136 W CA -0.390 56.951 57.345 -0.006 0.000 1.218 136 W CB 1.956 31.453 29.460 0.062 0.000 1.393 136 W HN 0.790 nan 8.180 nan 0.000 0.557 137 A N 1.209 124.120 122.820 0.152 0.000 2.612 137 A HA 0.876 5.196 4.320 -0.001 0.000 0.293 137 A C -0.198 177.419 177.584 0.054 0.000 1.075 137 A CA -0.102 51.985 52.037 0.083 0.000 0.680 137 A CB 1.065 20.073 19.000 0.013 0.000 1.279 137 A HN 1.743 nan 8.150 nan 0.000 0.411 138 G N -0.198 108.633 108.800 0.053 0.000 2.566 138 G HA2 0.317 4.276 3.960 -0.001 0.000 0.599 138 G HA3 0.317 4.276 3.960 -0.001 0.000 0.599 138 G C -1.006 173.926 174.900 0.053 0.000 1.292 138 G CA -0.440 44.681 45.100 0.034 0.000 0.922 138 G HN 1.191 nan 8.290 nan 0.000 0.514 139 R N 1.094 121.616 120.500 0.037 0.000 2.521 139 R HA 0.493 4.833 4.340 -0.001 0.000 0.295 139 R C -2.254 174.065 176.300 0.031 0.000 1.183 139 R CA -1.185 54.939 56.100 0.040 0.000 0.957 139 R CB 1.885 32.204 30.300 0.031 0.000 1.171 139 R HN 0.645 nan 8.270 nan 0.000 0.494 140 P HA 0.156 nan 4.420 nan 0.000 0.271 140 P C -0.450 176.901 177.300 0.085 0.000 1.216 140 P CA -0.455 62.686 63.100 0.068 0.000 0.776 140 P CB 1.002 32.742 31.700 0.068 0.000 0.881 141 A N 3.438 126.349 122.820 0.152 0.000 2.511 141 A HA 0.362 4.682 4.320 -0.001 0.000 0.242 141 A C 0.610 178.311 177.584 0.195 0.000 1.069 141 A CA 0.138 52.308 52.037 0.222 0.000 0.763 141 A CB -0.197 19.018 19.000 0.359 0.000 1.001 141 A HN 0.706 nan 8.150 nan 0.000 0.498 142 K N 1.572 121.919 120.400 -0.090 0.000 2.509 142 K HA 0.575 4.894 4.320 -0.001 0.000 0.266 142 K C -0.815 175.171 176.600 -1.023 0.000 0.987 142 K CA -0.843 55.042 56.287 -0.669 0.000 0.868 142 K CB 0.990 33.263 32.500 -0.379 0.000 1.421 142 K HN 0.396 nan 8.250 nan 0.000 0.444 143 F N 2.185 121.093 119.950 -1.737 0.000 2.602 143 F HA -0.005 4.522 4.527 -0.001 0.000 0.385 143 F C 0.575 176.089 175.800 -0.476 0.000 1.063 143 F CA -0.241 57.041 58.000 -1.195 0.000 1.233 143 F CB 0.633 39.212 39.000 -0.701 0.000 1.067 143 F HN 0.648 nan 8.300 nan 0.000 0.564 144 L N 6.240 126.866 121.223 -0.995 0.000 2.356 144 L HA 0.377 4.717 4.340 -0.001 0.000 0.193 144 L C 0.210 176.480 176.870 -1.000 0.000 1.087 144 L CA 0.988 55.396 54.840 -0.721 0.000 0.817 144 L CB -0.259 41.576 42.059 -0.372 0.000 1.035 144 L HN 0.806 nan 8.230 nan 0.000 0.482 145 R N -2.417 117.353 120.500 -1.216 0.000 2.774 145 R HA 0.380 4.719 4.340 -0.001 0.000 0.279 145 R C -1.161 174.961 176.300 -0.295 0.000 1.022 145 R CA -0.899 54.775 56.100 -0.709 0.000 0.855 145 R CB 0.278 30.417 30.300 -0.270 0.000 1.279 145 R HN -0.201 nan 8.270 nan 0.000 0.485 146 M N 1.297 120.960 119.600 0.105 0.000 2.226 146 M HA 0.272 4.752 4.480 -0.001 0.000 0.324 146 M C 0.380 176.714 176.300 0.056 0.000 1.112 146 M CA 0.119 55.519 55.300 0.167 0.000 1.176 146 M CB 0.294 33.004 32.600 0.183 0.000 1.430 146 M HN 0.648 nan 8.290 nan 0.000 0.462 147 M N 1.117 120.755 119.600 0.063 0.000 2.242 147 M HA 0.140 4.620 4.480 -0.001 0.000 0.344 147 M C 0.746 177.057 176.300 0.018 0.000 1.140 147 M CA -0.221 55.093 55.300 0.023 0.000 1.160 147 M CB 0.951 33.567 32.600 0.026 0.000 1.491 147 M HN 0.820 nan 8.290 nan 0.000 0.459 148 T N -1.988 112.564 114.554 -0.003 0.000 2.766 148 T HA 0.082 4.431 4.350 -0.001 0.000 0.295 148 T C 0.940 175.643 174.700 0.005 0.000 1.024 148 T CA -0.569 61.529 62.100 -0.003 0.000 1.018 148 T CB 0.878 69.735 68.868 -0.019 0.000 1.002 148 T HN 0.832 nan 8.240 nan 0.000 0.532 149 E N 0.145 120.349 120.200 0.007 0.000 2.058 149 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 149 E C 1.979 178.587 176.600 0.014 0.000 0.997 149 E CA 1.692 58.099 56.400 0.012 0.000 0.801 149 E CB -0.143 29.562 29.700 0.009 0.000 0.746 149 E HN 0.881 nan 8.360 nan 0.000 0.450 150 E N 0.193 120.395 120.200 0.003 0.000 2.085 150 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 150 E C 1.936 178.546 176.600 0.018 0.000 0.994 150 E CA 1.473 57.876 56.400 0.005 0.000 0.801 150 E CB 0.028 29.714 29.700 -0.024 0.000 0.743 150 E HN 0.356 nan 8.360 nan 0.000 0.453 151 E N 0.190 120.383 120.200 -0.010 0.000 2.072 151 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 151 E C 2.196 178.814 176.600 0.030 0.000 0.985 151 E CA 1.154 57.543 56.400 -0.018 0.000 0.801 151 E CB -0.035 29.629 29.700 -0.059 0.000 0.750 151 E HN 0.379 nan 8.360 nan 0.000 0.452 152 I N 0.866 121.454 120.570 0.030 0.000 2.252 152 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 152 I C 2.264 178.411 176.117 0.049 0.000 1.102 152 I CA 0.898 62.221 61.300 0.039 0.000 1.385 152 I CB -0.186 37.834 38.000 0.034 0.000 1.064 152 I HN 0.118 nan 8.210 nan 0.000 0.414 153 L N -0.495 120.760 121.223 0.053 0.000 2.079 153 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 153 L C 2.621 179.543 176.870 0.087 0.000 1.081 153 L CA 1.421 56.295 54.840 0.056 0.000 0.752 153 L CB -0.706 41.386 42.059 0.055 0.000 0.896 153 L HN 0.262 nan 8.230 nan 0.000 0.433 154 Y N 0.526 120.816 120.300 -0.016 0.000 2.421 154 Y HA -0.168 4.382 4.550 -0.001 0.000 0.292 154 Y C 2.173 178.104 175.900 0.051 0.000 1.136 154 Y CA 0.931 59.029 58.100 -0.003 0.000 1.255 154 Y CB -0.131 38.292 38.460 -0.063 0.000 0.991 154 Y HN 0.055 nan 8.280 nan 0.000 0.552 155 L N -0.554 120.687 121.223 0.029 0.000 1.989 155 L HA -0.260 4.080 4.340 -0.001 0.000 0.211 155 L C 2.488 179.358 176.870 -0.000 0.000 1.071 155 L CA 1.930 56.807 54.840 0.062 0.000 0.749 155 L CB -0.723 41.393 42.059 0.095 0.000 0.890 155 L HN 0.160 nan 8.230 nan 0.000 0.431 156 Q N 0.468 120.246 119.800 -0.036 0.000 2.123 156 Q HA -0.195 4.144 4.340 -0.001 0.000 0.199 156 Q C 2.067 178.002 176.000 -0.107 0.000 0.966 156 Q CA 1.497 57.249 55.803 -0.085 0.000 0.845 156 Q CB -0.019 28.640 28.738 -0.131 0.000 0.907 156 Q HN 0.099 nan 8.270 nan 0.000 0.439 157 K N -0.327 119.995 120.400 -0.130 0.000 2.057 157 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 157 K C 2.154 178.629 176.600 -0.209 0.000 1.049 157 K CA 1.630 57.837 56.287 -0.133 0.000 0.931 157 K CB -0.941 31.525 32.500 -0.055 0.000 0.714 157 K HN 0.208 nan 8.250 nan 0.000 0.440 158 S N -0.461 114.946 115.700 -0.489 0.000 2.365 158 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 158 S C 1.958 176.568 174.600 0.017 0.000 1.039 158 S CA 1.645 59.642 58.200 -0.337 0.000 1.033 158 S CB -0.587 62.414 63.200 -0.332 0.000 0.887 158 S HN 0.446 nan 8.310 nan 0.000 0.447 159 A N 1.492 124.334 122.820 0.038 0.000 1.877 159 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 159 A C 2.135 179.843 177.584 0.208 0.000 1.186 159 A CA 1.583 53.723 52.037 0.171 0.000 0.620 159 A CB -0.705 18.463 19.000 0.280 0.000 0.822 159 A HN 0.567 nan 8.150 nan 0.000 0.443 160 E N 0.531 120.798 120.200 0.111 0.000 2.110 160 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 160 E C 1.742 178.401 176.600 0.097 0.000 0.988 160 E CA 1.151 57.607 56.400 0.094 0.000 0.804 160 E CB -0.490 29.216 29.700 0.011 0.000 0.745 160 E HN 0.571 nan 8.360 nan 0.000 0.458 161 N N 0.324 119.069 118.700 0.076 0.000 2.104 161 N HA -0.167 4.573 4.740 -0.001 0.000 0.190 161 N C 1.811 177.339 175.510 0.030 0.000 1.024 161 N CA 0.963 54.040 53.050 0.045 0.000 0.853 161 N CB -0.609 37.900 38.487 0.036 0.000 1.008 161 N HN 0.268 nan 8.380 nan 0.000 0.424 162 Y N 1.053 121.398 120.300 0.075 0.000 2.314 162 Y HA 0.065 4.615 4.550 -0.001 0.000 0.293 162 Y C 2.174 178.193 175.900 0.198 0.000 1.129 162 Y CA 0.633 58.813 58.100 0.133 0.000 1.201 162 Y CB -0.147 38.382 38.460 0.115 0.000 0.999 162 Y HN 0.009 nan 8.280 nan 0.000 0.541 163 I N -0.789 119.948 120.570 0.279 0.000 2.179 163 I HA -0.373 3.796 4.170 -0.001 0.000 0.242 163 I C 2.590 178.792 176.117 0.142 0.000 1.088 163 I CA 1.306 62.731 61.300 0.208 0.000 1.357 163 I CB -0.681 37.431 38.000 0.187 0.000 1.051 163 I HN 0.179 nan 8.210 nan 0.000 0.409 164 A N 0.658 123.540 122.820 0.104 0.000 1.902 164 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 164 A C 2.265 179.883 177.584 0.057 0.000 1.181 164 A CA 1.572 53.647 52.037 0.063 0.000 0.623 164 A CB -0.867 18.156 19.000 0.039 0.000 0.818 164 A HN 0.376 nan 8.150 nan 0.000 0.443 165 L N 0.943 122.191 121.223 0.043 0.000 2.012 165 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 165 L C 2.790 179.792 176.870 0.220 0.000 1.073 165 L CA 2.889 57.766 54.840 0.063 0.000 0.748 165 L CB -0.659 41.316 42.059 -0.139 0.000 0.891 165 L HN 0.524 nan 8.230 nan 0.000 0.431 166 S N -1.359 114.469 115.700 0.214 0.000 2.447 166 S HA -0.138 4.331 4.470 -0.001 0.000 0.233 166 S C 1.999 176.548 174.600 -0.086 0.000 1.006 166 S CA 0.374 58.546 58.200 -0.048 0.000 0.957 166 S CB -0.529 62.639 63.200 -0.054 0.000 0.773 166 S HN 0.408 nan 8.310 nan 0.000 0.507 167 R N 1.346 121.864 120.500 0.029 0.000 2.189 167 R HA 0.122 4.461 4.340 -0.001 0.000 0.223 167 R C 2.261 178.570 176.300 0.016 0.000 1.092 167 R CA 1.013 57.128 56.100 0.025 0.000 0.989 167 R CB -1.624 28.697 30.300 0.036 0.000 0.876 167 R HN 0.612 nan 8.270 nan 0.000 0.457 168 G N -1.228 107.585 108.800 0.022 0.000 2.920 168 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.208 168 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.208 168 G C 0.776 175.582 174.900 -0.156 0.000 1.159 168 G CA 0.003 45.067 45.100 -0.059 0.000 0.784 168 G HN 0.227 nan 8.290 nan 0.000 0.535 169 Y N 0.180 120.374 120.300 -0.176 0.000 2.222 169 Y HA 0.345 4.894 4.550 -0.001 0.000 0.290 169 Y C 1.875 177.744 175.900 -0.053 0.000 1.123 169 Y CA -0.488 57.511 58.100 -0.168 0.000 1.120 169 Y CB -0.656 37.484 38.460 -0.534 0.000 1.060 169 Y HN -0.066 nan 8.280 nan 0.000 0.508 170 L N 0.000 121.296 121.223 0.122 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 170 L CA 0.000 54.924 54.840 0.140 0.000 0.813 170 L CB 0.000 42.127 42.059 0.114 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502