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 1vmo_1_A DATA FIRST_RESID 1 DATA SEQUENCE RTREYTSVIT VPNGGHWGKW GIRQFcHSGY ANGFALKVEP SQFGRDDTAL DATA SEQUENCE NGIRLRcLDG SVIESLVGKW GTWTSFLVcP TGYLVSFSLR SEKSQGGGDD DATA SEQUENCE TAANNIQFRc SDEAVLVGDG LSWGRFGPWS KRcKIcGLQT KVESPQGLRD DATA SEQUENCE DTALNNVRFF ccK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.245 176.300 -0.092 0.000 0.893 1 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 1 R CB 0.000 30.309 30.300 0.015 0.000 0.687 2 T N -0.260 114.220 114.554 -0.123 0.000 2.837 2 T HA 0.122 4.471 4.350 -0.002 0.000 0.242 2 T C 0.345 174.909 174.700 -0.227 0.000 1.044 2 T CA 0.725 62.745 62.100 -0.133 0.000 1.202 2 T CB -0.069 68.749 68.868 -0.082 0.000 0.905 2 T HN 0.430 nan 8.240 nan 0.000 0.413 3 R N 2.461 122.719 120.500 -0.402 0.000 2.491 3 R HA 0.115 4.454 4.340 -0.002 0.000 0.283 3 R C -0.151 175.869 176.300 -0.468 0.000 1.072 3 R CA -0.183 55.662 56.100 -0.426 0.000 1.048 3 R CB 0.447 30.456 30.300 -0.484 0.000 0.983 3 R HN 0.622 nan 8.270 nan 0.000 0.450 4 E N 4.015 124.059 120.200 -0.260 0.000 2.331 4 E HA 0.184 4.533 4.350 -0.002 0.000 0.272 4 E C -1.134 175.411 176.600 -0.093 0.000 1.036 4 E CA -0.580 55.677 56.400 -0.238 0.000 0.864 4 E CB 0.697 30.291 29.700 -0.177 0.000 1.035 4 E HN 0.568 nan 8.360 nan 0.000 0.408 5 Y N -1.495 118.758 120.300 -0.079 0.000 2.609 5 Y HA 0.468 5.017 4.550 -0.001 0.000 0.342 5 Y C 0.750 176.701 175.900 0.085 0.000 1.058 5 Y CA -0.759 57.378 58.100 0.062 0.000 1.055 5 Y CB 1.371 39.959 38.460 0.214 0.000 1.292 5 Y HN 0.506 nan 8.280 nan 0.000 0.476 6 T N -2.310 112.400 114.554 0.259 0.000 3.040 6 T HA 0.404 4.753 4.350 -0.002 0.000 0.252 6 T C 0.324 175.158 174.700 0.224 0.000 1.064 6 T CA 0.705 62.897 62.100 0.152 0.000 1.110 6 T CB -0.444 68.499 68.868 0.124 0.000 0.921 6 T HN 0.945 nan 8.240 nan 0.000 0.480 7 S N -0.523 115.409 115.700 0.385 0.000 2.661 7 S HA 0.683 5.152 4.470 -0.002 0.000 0.268 7 S C -1.606 173.208 174.600 0.355 0.000 1.162 7 S CA -0.942 57.456 58.200 0.329 0.000 0.817 7 S CB 1.700 65.015 63.200 0.192 0.000 1.141 7 S HN 0.202 nan 8.310 nan 0.000 0.477 8 V N 0.804 120.837 119.914 0.199 0.000 2.680 8 V HA 0.671 4.790 4.120 -0.002 0.000 0.309 8 V C -1.175 174.945 176.094 0.043 0.000 1.052 8 V CA -0.579 61.733 62.300 0.021 0.000 0.908 8 V CB 1.528 33.295 31.823 -0.093 0.000 1.001 8 V HN 0.829 nan 8.190 nan 0.000 0.431 9 I N 3.659 124.259 120.570 0.051 0.000 2.406 9 I HA 0.712 4.881 4.170 -0.002 0.000 0.290 9 I C 0.334 176.618 176.117 0.278 0.000 0.999 9 I CA 0.530 61.951 61.300 0.202 0.000 1.124 9 I CB 2.049 40.239 38.000 0.317 0.000 1.289 9 I HN 0.985 nan 8.210 nan 0.000 0.441 10 T N 3.508 118.212 114.554 0.250 0.000 2.804 10 T HA 0.871 5.220 4.350 -0.002 0.000 0.290 10 T C -0.988 173.789 174.700 0.128 0.000 1.099 10 T CA -0.753 61.509 62.100 0.270 0.000 1.011 10 T CB 1.560 70.495 68.868 0.112 0.000 1.291 10 T HN 0.222 nan 8.240 nan 0.000 0.523 11 V N 1.935 121.903 119.914 0.090 0.000 2.962 11 V HA 0.557 4.676 4.120 -0.002 0.000 0.313 11 V C -1.537 174.550 176.094 -0.010 0.000 1.099 11 V CA -1.829 60.411 62.300 -0.100 0.000 0.971 11 V CB 2.541 34.180 31.823 -0.306 0.000 1.028 11 V HN 0.970 nan 8.190 nan 0.000 0.430 12 P HA 0.042 nan 4.420 nan 0.000 0.240 12 P C -0.105 177.186 177.300 -0.015 0.000 1.190 12 P CA 0.358 63.449 63.100 -0.016 0.000 0.781 12 P CB 0.215 31.901 31.700 -0.024 0.000 0.931 13 N N 0.593 119.280 118.700 -0.021 0.000 2.530 13 N HA 0.451 5.189 4.740 -0.002 0.000 0.283 13 N C 0.287 175.802 175.510 0.008 0.000 1.238 13 N CA -0.098 52.943 53.050 -0.015 0.000 0.971 13 N CB 0.084 38.550 38.487 -0.034 0.000 1.195 13 N HN 0.086 nan 8.380 nan 0.000 0.583 14 G N -2.286 106.520 108.800 0.011 0.000 2.907 14 G HA2 0.333 4.292 3.960 -0.002 0.000 0.686 14 G HA3 0.333 4.292 3.960 -0.002 0.000 0.686 14 G C 0.101 175.013 174.900 0.021 0.000 1.115 14 G CA -0.372 44.739 45.100 0.018 0.000 0.760 14 G HN 0.802 nan 8.290 nan 0.000 0.620 15 G N 0.411 109.206 108.800 -0.008 0.000 2.744 15 G HA2 0.501 4.460 3.960 -0.002 0.000 0.257 15 G HA3 0.501 4.460 3.960 -0.002 0.000 0.257 15 G C 0.874 175.706 174.900 -0.113 0.000 1.244 15 G CA 0.633 45.703 45.100 -0.049 0.000 0.916 15 G HN 1.859 nan 8.290 nan 0.000 0.564 16 H N -2.789 116.041 119.070 -0.400 0.000 3.398 16 H HA 0.121 4.676 4.556 -0.002 0.000 0.260 16 H C -0.637 174.334 175.328 -0.595 0.000 1.189 16 H CA -0.696 55.029 56.048 -0.540 0.000 1.145 16 H CB -0.140 29.235 29.762 -0.646 0.000 1.599 16 H HN 0.518 nan 8.280 nan 0.000 0.615 17 W N 1.866 122.921 121.300 -0.409 0.000 2.469 17 W HA 0.543 5.202 4.660 -0.002 0.000 0.320 17 W C 0.438 176.806 176.519 -0.251 0.000 1.086 17 W CA 0.391 57.560 57.345 -0.293 0.000 1.211 17 W CB 1.918 31.190 29.460 -0.313 0.000 1.298 17 W HN 0.500 nan 8.180 nan 0.000 0.525 18 G N 1.695 110.512 108.800 0.028 0.000 2.355 18 G HA2 0.126 4.084 3.960 -0.002 0.000 0.619 18 G HA3 0.126 4.084 3.960 -0.002 0.000 0.619 18 G C -1.979 172.841 174.900 -0.134 0.000 1.337 18 G CA -1.390 43.667 45.100 -0.073 0.000 0.993 18 G HN 0.354 nan 8.290 nan 0.000 0.599 19 K N -0.605 119.728 120.400 -0.112 0.000 2.182 19 K HA 0.658 4.977 4.320 -0.002 0.000 0.262 19 K C -0.549 176.002 176.600 -0.082 0.000 0.957 19 K CA -0.803 55.443 56.287 -0.067 0.000 0.842 19 K CB 0.759 33.269 32.500 0.017 0.000 1.099 19 K HN 0.502 nan 8.250 nan 0.000 0.438 20 W N 2.176 123.489 121.300 0.022 0.000 2.190 20 W HA 0.302 4.961 4.660 -0.001 0.000 0.330 20 W C 1.201 177.731 176.519 0.019 0.000 1.299 20 W CA -0.089 57.264 57.345 0.013 0.000 1.215 20 W CB 0.919 30.390 29.460 0.018 0.000 1.147 20 W HN 0.734 nan 8.180 nan 0.000 0.563 21 G N 2.393 111.371 108.800 0.298 0.000 2.543 21 G HA2 0.505 4.464 3.960 -0.002 0.000 0.267 21 G HA3 0.505 4.464 3.960 -0.002 0.000 0.267 21 G C -0.474 174.520 174.900 0.157 0.000 1.406 21 G CA -1.076 44.129 45.100 0.175 0.000 1.048 21 G HN 0.638 nan 8.290 nan 0.000 0.548 22 I N -1.962 118.668 120.570 0.101 0.000 2.581 22 I HA 0.496 4.664 4.170 -0.002 0.000 0.288 22 I C -0.088 176.052 176.117 0.038 0.000 1.047 22 I CA -0.833 60.508 61.300 0.070 0.000 1.374 22 I CB 0.979 39.010 38.000 0.051 0.000 1.423 22 I HN 0.215 nan 8.210 nan 0.000 0.549 23 R N 5.271 125.769 120.500 -0.004 0.000 2.296 23 R HA 0.269 4.608 4.340 -0.002 0.000 0.323 23 R C -0.590 175.560 176.300 -0.251 0.000 1.067 23 R CA -0.280 55.727 56.100 -0.156 0.000 0.946 23 R CB 0.566 30.692 30.300 -0.291 0.000 0.991 23 R HN 0.672 nan 8.270 nan 0.000 0.448 24 Q N 2.517 122.122 119.800 -0.325 0.000 2.266 24 Q HA 0.468 4.807 4.340 -0.002 0.000 0.261 24 Q C -0.986 174.738 176.000 -0.460 0.000 0.985 24 Q CA -0.521 55.155 55.803 -0.211 0.000 0.873 24 Q CB 1.767 30.473 28.738 -0.053 0.000 1.306 24 Q HN 0.360 nan 8.270 nan 0.000 0.447 25 F N -0.656 119.301 119.950 0.012 0.000 2.629 25 F HA 0.397 4.923 4.527 -0.001 0.000 0.316 25 F C -0.339 175.488 175.800 0.045 0.000 1.081 25 F CA -0.909 57.114 58.000 0.039 0.000 0.954 25 F CB 1.133 40.136 39.000 0.006 0.000 1.337 25 F HN 0.441 nan 8.300 nan 0.000 0.474 26 c N 0.869 119.631 118.600 0.271 0.000 2.601 26 c HA 0.090 4.659 4.570 -0.002 0.000 0.409 26 c C 2.110 176.315 174.090 0.193 0.000 1.293 26 c CA -0.012 56.417 56.329 0.168 0.000 2.101 26 c CB -0.216 42.366 42.510 0.119 0.000 2.639 26 c HN 0.989 nan 8.230 nan 0.000 0.592 27 H N 1.026 120.118 119.070 0.037 0.000 2.353 27 H HA -0.061 4.493 4.556 -0.002 0.000 0.300 27 H C 0.896 176.207 175.328 -0.028 0.000 1.090 27 H CA 1.341 57.393 56.048 0.008 0.000 1.327 27 H CB 0.380 30.137 29.762 -0.007 0.000 1.383 27 H HN 0.792 nan 8.280 nan 0.000 0.508 28 S N -1.093 114.636 115.700 0.047 0.000 2.546 28 S HA 0.560 5.029 4.470 -0.002 0.000 0.274 28 S C 0.139 174.643 174.600 -0.160 0.000 1.121 28 S CA -0.449 57.693 58.200 -0.098 0.000 0.887 28 S CB 2.683 65.787 63.200 -0.161 0.000 1.094 28 S HN 0.756 nan 8.310 nan 0.000 0.474 29 G N 1.177 109.782 108.800 -0.326 0.000 2.562 29 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.250 29 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.250 29 G C -1.056 173.453 174.900 -0.651 0.000 1.269 29 G CA 0.303 45.002 45.100 -0.668 0.000 0.919 29 G HN 1.158 nan 8.290 nan 0.000 0.574 30 Y N -0.531 119.735 120.300 -0.057 0.000 2.686 30 Y HA 0.786 5.335 4.550 -0.002 0.000 0.330 30 Y C 0.836 176.744 175.900 0.013 0.000 1.082 30 Y CA -0.551 57.521 58.100 -0.047 0.000 1.158 30 Y CB 0.990 39.323 38.460 -0.211 0.000 1.333 30 Y HN 1.185 nan 8.280 nan 0.000 0.519 31 A N 1.103 124.051 122.820 0.213 0.000 2.312 31 A HA 0.501 4.820 4.320 -0.002 0.000 0.328 31 A C -0.015 177.638 177.584 0.116 0.000 1.158 31 A CA -0.584 51.521 52.037 0.114 0.000 0.821 31 A CB 0.143 19.185 19.000 0.070 0.000 1.170 31 A HN 0.858 nan 8.150 nan 0.000 0.490 32 N N 1.163 119.907 118.700 0.072 0.000 2.299 32 N HA 0.354 5.093 4.740 -0.002 0.000 0.246 32 N C -0.065 175.467 175.510 0.037 0.000 1.254 32 N CA 0.487 53.581 53.050 0.074 0.000 0.879 32 N CB 0.920 39.468 38.487 0.102 0.000 1.214 32 N HN 0.958 nan 8.380 nan 0.000 0.510 33 G N 0.107 108.927 108.800 0.033 0.000 2.523 33 G HA2 0.535 4.494 3.960 -0.002 0.000 0.291 33 G HA3 0.535 4.494 3.960 -0.002 0.000 0.291 33 G C -2.100 172.992 174.900 0.320 0.000 1.450 33 G CA -0.867 44.324 45.100 0.151 0.000 0.790 33 G HN 0.242 nan 8.290 nan 0.000 0.496 34 F N -1.330 118.762 119.950 0.236 0.000 2.693 34 F HA 0.935 5.461 4.527 -0.002 0.000 0.309 34 F C -0.491 175.393 175.800 0.140 0.000 1.129 34 F CA -1.260 56.902 58.000 0.270 0.000 0.948 34 F CB 1.173 40.196 39.000 0.038 0.000 1.315 34 F HN 1.252 nan 8.300 nan 0.000 0.447 35 A N 2.351 124.976 122.820 -0.324 0.000 2.435 35 A HA 0.958 5.277 4.320 -0.002 0.000 0.296 35 A C -1.904 175.736 177.584 0.093 0.000 1.147 35 A CA -1.052 50.657 52.037 -0.547 0.000 0.775 35 A CB 1.784 20.087 19.000 -1.163 0.000 1.340 35 A HN 0.924 nan 8.150 nan 0.000 0.427 36 L N 0.089 121.393 121.223 0.135 0.000 2.401 36 L HA 0.523 4.862 4.340 -0.002 0.000 0.266 36 L C -0.215 176.548 176.870 -0.178 0.000 0.991 36 L CA -0.632 54.298 54.840 0.151 0.000 0.818 36 L CB 2.387 44.527 42.059 0.136 0.000 1.321 36 L HN 0.782 nan 8.230 nan 0.000 0.413 37 K N 2.425 122.432 120.400 -0.654 0.000 2.257 37 K HA 0.538 4.857 4.320 -0.002 0.000 0.270 37 K C -1.249 175.103 176.600 -0.413 0.000 1.098 37 K CA -0.212 55.474 56.287 -1.001 0.000 0.943 37 K CB 1.091 32.697 32.500 -1.490 0.000 1.316 37 K HN 0.390 nan 8.250 nan 0.000 0.447 38 V N 2.567 122.330 119.914 -0.252 0.000 3.001 38 V HA 0.374 4.492 4.120 -0.002 0.000 0.314 38 V C -1.214 174.836 176.094 -0.074 0.000 1.099 38 V CA -0.882 61.355 62.300 -0.106 0.000 0.989 38 V CB 2.168 33.973 31.823 -0.031 0.000 1.040 38 V HN 0.736 nan 8.190 nan 0.000 0.434 39 E N 4.302 124.482 120.200 -0.033 0.000 2.289 39 E HA 0.436 4.785 4.350 -0.002 0.000 0.278 39 E C -2.487 174.114 176.600 0.002 0.000 1.032 39 E CA -1.657 54.731 56.400 -0.019 0.000 0.854 39 E CB 1.080 30.759 29.700 -0.034 0.000 1.046 39 E HN 0.527 nan 8.360 nan 0.000 0.409 40 P HA -0.073 nan 4.420 nan 0.000 0.263 40 P C -0.788 176.536 177.300 0.040 0.000 1.168 40 P CA 0.326 63.439 63.100 0.023 0.000 0.759 40 P CB 0.363 32.074 31.700 0.018 0.000 0.782 41 S N 2.950 118.686 115.700 0.061 0.000 4.027 41 S HA 0.049 4.517 4.470 -0.002 0.000 0.188 41 S C 0.192 174.850 174.600 0.096 0.000 1.230 41 S CA -0.386 57.870 58.200 0.092 0.000 0.920 41 S CB -0.840 62.416 63.200 0.093 0.000 1.577 41 S HN 0.241 nan 8.310 nan 0.000 0.445 42 Q N 1.322 121.173 119.800 0.084 0.000 2.378 42 Q HA 0.609 4.948 4.340 -0.002 0.000 0.276 42 Q C -0.587 175.488 176.000 0.124 0.000 1.083 42 Q CA -0.975 54.884 55.803 0.092 0.000 0.856 42 Q CB 1.126 29.885 28.738 0.035 0.000 1.383 42 Q HN 0.597 nan 8.270 nan 0.000 0.458 43 F N -0.875 119.083 119.950 0.013 0.000 2.483 43 F HA 0.681 5.207 4.527 -0.002 0.000 0.329 43 F C 0.951 176.738 175.800 -0.022 0.000 1.064 43 F CA 0.577 58.580 58.000 0.004 0.000 0.986 43 F CB 1.405 40.417 39.000 0.020 0.000 1.218 43 F HN 0.685 nan 8.300 nan 0.000 0.484 44 G N 3.022 111.101 108.800 -1.202 0.000 3.211 44 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.206 44 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.206 44 G C -0.189 174.425 174.900 -0.476 0.000 1.418 44 G CA -0.309 44.115 45.100 -1.127 0.000 0.958 44 G HN 0.814 nan 8.290 nan 0.000 0.567 45 R N 2.754 123.041 120.500 -0.355 0.000 2.480 45 R HA 0.393 4.732 4.340 -0.002 0.000 0.303 45 R C 0.075 176.233 176.300 -0.237 0.000 0.985 45 R CA 0.183 56.131 56.100 -0.254 0.000 1.051 45 R CB 0.021 30.195 30.300 -0.209 0.000 0.935 45 R HN 0.408 nan 8.270 nan 0.000 0.410 46 D N 2.188 122.453 120.400 -0.225 0.000 2.478 46 D HA -0.082 4.557 4.640 -0.002 0.000 0.234 46 D C -0.272 175.870 176.300 -0.262 0.000 1.154 46 D CA 0.597 54.461 54.000 -0.227 0.000 0.874 46 D CB 0.566 41.246 40.800 -0.200 0.000 1.198 46 D HN 0.443 nan 8.370 nan 0.000 0.455 47 D N -0.372 119.824 120.400 -0.340 0.000 2.399 47 D HA 0.111 4.750 4.640 -0.002 0.000 0.241 47 D C 1.008 177.131 176.300 -0.295 0.000 1.133 47 D CA 0.463 54.214 54.000 -0.415 0.000 0.890 47 D CB 0.920 41.263 40.800 -0.760 0.000 1.201 47 D HN 0.334 nan 8.370 nan 0.000 0.432 48 T N -0.908 113.507 114.554 -0.231 0.000 1.832 48 T HA 0.772 5.120 4.350 -0.002 0.000 0.171 48 T C -0.290 174.343 174.700 -0.112 0.000 0.718 48 T CA -0.184 61.816 62.100 -0.167 0.000 0.980 48 T CB 0.217 68.989 68.868 -0.160 0.000 3.173 48 T HN 0.445 nan 8.240 nan 0.000 0.399 49 A N -0.413 122.364 122.820 -0.073 0.000 2.557 49 A HA 0.717 5.035 4.320 -0.002 0.000 0.292 49 A C -1.358 176.215 177.584 -0.018 0.000 1.139 49 A CA -0.973 51.044 52.037 -0.033 0.000 0.665 49 A CB 0.202 19.184 19.000 -0.030 0.000 1.285 49 A HN 0.734 nan 8.150 nan 0.000 0.433 50 L N 0.958 122.180 121.223 -0.002 0.000 2.467 50 L HA 0.171 4.509 4.340 -0.002 0.000 0.270 50 L C 1.013 177.866 176.870 -0.028 0.000 1.205 50 L CA -0.029 54.806 54.840 -0.008 0.000 0.828 50 L CB 0.424 42.500 42.059 0.028 0.000 1.101 50 L HN 0.820 nan 8.230 nan 0.000 0.479 51 N N 0.574 119.226 118.700 -0.079 0.000 2.171 51 N HA 0.217 4.955 4.740 -0.002 0.000 0.212 51 N C 0.038 175.487 175.510 -0.102 0.000 1.184 51 N CA 0.142 53.144 53.050 -0.081 0.000 0.888 51 N CB 1.555 39.985 38.487 -0.095 0.000 1.038 51 N HN 0.768 nan 8.380 nan 0.000 0.517 52 G N 0.782 109.522 108.800 -0.100 0.000 2.377 52 G HA2 0.410 4.369 3.960 -0.002 0.000 0.297 52 G HA3 0.410 4.369 3.960 -0.002 0.000 0.297 52 G C -1.864 173.152 174.900 0.193 0.000 1.547 52 G CA -0.661 44.461 45.100 0.037 0.000 0.833 52 G HN -0.021 nan 8.290 nan 0.000 0.583 53 I N 0.135 120.934 120.570 0.382 0.000 2.608 53 I HA 0.724 4.893 4.170 -0.002 0.000 0.295 53 I C -0.021 176.404 176.117 0.512 0.000 1.049 53 I CA -0.937 60.654 61.300 0.485 0.000 1.063 53 I CB 2.663 40.919 38.000 0.427 0.000 1.248 53 I HN 0.504 nan 8.210 nan 0.000 0.424 54 R N 5.784 126.569 120.500 0.475 0.000 2.564 54 R HA 0.673 5.012 4.340 -0.002 0.000 0.284 54 R C -1.982 174.555 176.300 0.396 0.000 1.031 54 R CA -0.571 55.689 56.100 0.267 0.000 0.904 54 R CB 1.779 31.987 30.300 -0.154 0.000 1.199 54 R HN 0.611 nan 8.270 nan 0.000 0.443 55 L N 3.125 124.553 121.223 0.343 0.000 2.334 55 L HA 0.622 4.961 4.340 -0.002 0.000 0.272 55 L C 0.142 177.140 176.870 0.214 0.000 1.020 55 L CA -1.032 53.999 54.840 0.317 0.000 0.812 55 L CB 1.734 43.913 42.059 0.200 0.000 1.264 55 L HN 0.483 nan 8.230 nan 0.000 0.439 56 R N 0.730 121.268 120.500 0.064 0.000 2.445 56 R HA 0.536 4.875 4.340 -0.002 0.000 0.308 56 R C -1.515 174.741 176.300 -0.073 0.000 0.961 56 R CA -0.465 55.514 56.100 -0.202 0.000 0.862 56 R CB 1.535 31.500 30.300 -0.558 0.000 1.144 56 R HN 0.684 nan 8.270 nan 0.000 0.447 57 c N 5.095 123.661 118.600 -0.058 0.000 2.358 57 c HA 0.243 4.812 4.570 -0.002 0.000 0.342 57 c C 1.837 175.909 174.090 -0.030 0.000 1.234 57 c CA -0.883 55.443 56.329 -0.006 0.000 1.969 57 c CB 0.708 43.229 42.510 0.018 0.000 2.346 57 c HN 0.916 nan 8.230 nan 0.000 0.525 58 L N 0.816 122.038 121.223 -0.002 0.000 2.556 58 L HA -0.074 4.265 4.340 -0.002 0.000 0.230 58 L C 1.087 177.938 176.870 -0.030 0.000 1.163 58 L CA 1.440 56.275 54.840 -0.009 0.000 0.819 58 L CB -1.155 40.922 42.059 0.031 0.000 0.939 58 L HN 0.726 nan 8.230 nan 0.000 0.452 59 D N -0.739 119.639 120.400 -0.036 0.000 2.587 59 D HA 0.258 4.896 4.640 -0.002 0.000 0.233 59 D C 1.600 177.878 176.300 -0.037 0.000 1.213 59 D CA 0.016 53.994 54.000 -0.037 0.000 0.827 59 D CB -0.138 40.641 40.800 -0.035 0.000 1.006 59 D HN 0.231 nan 8.370 nan 0.000 0.490 60 G N 0.487 109.253 108.800 -0.057 0.000 2.238 60 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.270 60 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.270 60 G C 0.577 175.432 174.900 -0.076 0.000 0.977 60 G CA 0.916 45.970 45.100 -0.076 0.000 0.639 60 G HN 0.882 nan 8.290 nan 0.000 0.544 61 S N -0.798 114.875 115.700 -0.045 0.000 2.580 61 S HA 0.679 5.147 4.470 -0.002 0.000 0.274 61 S C -0.099 174.472 174.600 -0.047 0.000 1.329 61 S CA -0.224 57.959 58.200 -0.029 0.000 1.036 61 S CB 2.582 65.791 63.200 0.014 0.000 0.919 61 S HN 0.941 nan 8.310 nan 0.000 0.515 62 V N 3.745 123.634 119.914 -0.040 0.000 2.604 62 V HA 0.611 4.730 4.120 -0.002 0.000 0.305 62 V C 0.002 176.101 176.094 0.009 0.000 1.043 62 V CA -0.809 61.475 62.300 -0.027 0.000 0.888 62 V CB 1.158 32.957 31.823 -0.041 0.000 0.995 62 V HN 0.980 nan 8.190 nan 0.000 0.429 63 I N 1.883 122.481 120.570 0.047 0.000 2.828 63 I HA 0.902 5.071 4.170 -0.002 0.000 0.302 63 I C -0.416 175.748 176.117 0.078 0.000 1.101 63 I CA -0.627 60.703 61.300 0.051 0.000 1.031 63 I CB 2.444 40.480 38.000 0.060 0.000 1.231 63 I HN 0.785 nan 8.210 nan 0.000 0.427 64 E N 2.636 122.878 120.200 0.071 0.000 2.390 64 E HA 0.585 4.933 4.350 -0.002 0.000 0.242 64 E C -0.928 175.731 176.600 0.097 0.000 0.907 64 E CA -0.739 55.732 56.400 0.118 0.000 0.884 64 E CB 1.908 31.681 29.700 0.123 0.000 1.788 64 E HN 0.570 nan 8.360 nan 0.000 0.427 65 S N -0.905 114.866 115.700 0.117 0.000 3.697 65 S HA 0.393 4.861 4.470 -0.002 0.000 0.184 65 S C -0.757 173.901 174.600 0.097 0.000 1.045 65 S CA -0.652 57.600 58.200 0.087 0.000 1.330 65 S CB 0.216 63.465 63.200 0.081 0.000 1.393 65 S HN 0.435 nan 8.310 nan 0.000 0.855 66 L N 3.644 124.925 121.223 0.098 0.000 2.275 66 L HA 0.671 5.010 4.340 -0.002 0.000 0.288 66 L C -0.810 176.116 176.870 0.092 0.000 1.046 66 L CA -0.466 54.424 54.840 0.083 0.000 0.805 66 L CB 1.406 43.507 42.059 0.069 0.000 1.193 66 L HN 0.492 nan 8.230 nan 0.000 0.426 67 V N 2.181 122.152 119.914 0.096 0.000 2.815 67 V HA 0.857 4.975 4.120 -0.002 0.000 0.314 67 V C 0.324 176.437 176.094 0.032 0.000 1.064 67 V CA -0.403 61.958 62.300 0.102 0.000 0.952 67 V CB 1.459 33.408 31.823 0.210 0.000 1.020 67 V HN 0.755 nan 8.190 nan 0.000 0.439 68 G N 1.834 110.632 108.800 -0.004 0.000 2.562 68 G HA2 0.410 4.369 3.960 -0.002 0.000 0.275 68 G HA3 0.410 4.369 3.960 -0.002 0.000 0.275 68 G C 0.370 175.198 174.900 -0.119 0.000 1.196 68 G CA -0.201 44.879 45.100 -0.034 0.000 0.908 68 G HN 1.189 nan 8.290 nan 0.000 0.524 69 K N -1.469 118.770 120.400 -0.269 0.000 2.393 69 K HA 0.131 4.450 4.320 -0.002 0.000 0.193 69 K C -0.306 175.917 176.600 -0.627 0.000 1.026 69 K CA -0.277 55.706 56.287 -0.507 0.000 1.064 69 K CB 0.307 32.370 32.500 -0.728 0.000 0.833 69 K HN 0.483 nan 8.250 nan 0.000 0.521 70 W N 1.378 122.625 121.300 -0.088 0.000 2.485 70 W HA 0.547 5.206 4.660 -0.002 0.000 0.364 70 W C 0.563 176.985 176.519 -0.160 0.000 1.171 70 W CA 0.321 57.604 57.345 -0.104 0.000 1.304 70 W CB 0.952 30.357 29.460 -0.091 0.000 1.335 70 W HN 0.295 nan 8.180 nan 0.000 0.643 71 G N 0.589 109.466 108.800 0.128 0.000 2.760 71 G HA2 0.157 4.116 3.960 -0.002 0.000 0.246 71 G HA3 0.157 4.116 3.960 -0.002 0.000 0.246 71 G C -0.537 174.288 174.900 -0.124 0.000 1.359 71 G CA -0.473 44.607 45.100 -0.034 0.000 0.861 71 G HN 1.004 nan 8.290 nan 0.000 0.541 72 T N -2.687 111.772 114.554 -0.159 0.000 2.916 72 T HA 0.641 4.989 4.350 -0.002 0.000 0.292 72 T C -0.539 174.022 174.700 -0.232 0.000 1.055 72 T CA -0.595 61.419 62.100 -0.143 0.000 1.009 72 T CB 1.781 70.640 68.868 -0.015 0.000 1.118 72 T HN 0.863 nan 8.240 nan 0.000 0.497 73 W N 2.184 123.468 121.300 -0.026 0.000 2.287 73 W HA 0.452 5.111 4.660 -0.002 0.000 0.313 73 W C 1.221 177.682 176.519 -0.097 0.000 1.267 73 W CA -0.467 56.834 57.345 -0.074 0.000 1.201 73 W CB 0.982 30.389 29.460 -0.088 0.000 1.196 73 W HN 0.956 nan 8.180 nan 0.000 0.536 74 T N -0.318 114.300 114.554 0.105 0.000 2.816 74 T HA 0.438 4.787 4.350 -0.002 0.000 0.282 74 T C 0.683 175.343 174.700 -0.067 0.000 0.993 74 T CA -0.902 61.200 62.100 0.003 0.000 0.994 74 T CB 0.921 69.761 68.868 -0.047 0.000 1.025 74 T HN 0.416 nan 8.240 nan 0.000 0.529 75 S N -0.065 115.607 115.700 -0.046 0.000 2.608 75 S HA 0.411 4.880 4.470 -0.002 0.000 0.261 75 S C -0.297 174.234 174.600 -0.116 0.000 1.314 75 S CA -0.887 57.300 58.200 -0.022 0.000 0.992 75 S CB -0.378 62.847 63.200 0.042 0.000 0.935 75 S HN 0.521 nan 8.310 nan 0.000 0.564 76 F N -0.088 119.829 119.950 -0.056 0.000 2.410 76 F HA 0.468 4.993 4.527 -0.002 0.000 0.334 76 F C 0.284 176.007 175.800 -0.128 0.000 1.134 76 F CA -0.685 57.246 58.000 -0.115 0.000 1.227 76 F CB 0.650 39.604 39.000 -0.075 0.000 1.194 76 F HN 0.301 nan 8.300 nan 0.000 0.571 77 L N 3.284 124.502 121.223 -0.009 0.000 2.316 77 L HA 0.493 4.832 4.340 -0.002 0.000 0.280 77 L C -0.705 176.228 176.870 0.105 0.000 1.006 77 L CA -0.613 54.221 54.840 -0.009 0.000 0.836 77 L CB 1.038 43.006 42.059 -0.151 0.000 1.221 77 L HN 0.251 nan 8.230 nan 0.000 0.418 78 V N 2.281 122.256 119.914 0.102 0.000 2.732 78 V HA 0.399 4.518 4.120 -0.002 0.000 0.310 78 V C 0.153 176.295 176.094 0.079 0.000 1.053 78 V CA -0.939 61.414 62.300 0.089 0.000 0.957 78 V CB 1.806 33.656 31.823 0.046 0.000 1.018 78 V HN 0.731 nan 8.190 nan 0.000 0.452 79 c N 5.019 123.658 118.600 0.064 0.000 2.648 79 c HA 0.165 4.734 4.570 -0.002 0.000 0.419 79 c C -0.384 173.721 174.090 0.024 0.000 1.352 79 c CA -0.291 56.063 56.329 0.041 0.000 1.816 79 c CB 0.052 42.574 42.510 0.019 0.000 2.598 79 c HN 0.792 nan 8.230 nan 0.000 0.598 80 P HA -0.082 nan 4.420 nan 0.000 0.216 80 P C 1.265 178.565 177.300 -0.001 0.000 1.153 80 P CA 1.702 64.807 63.100 0.009 0.000 0.858 80 P CB 0.275 31.977 31.700 0.004 0.000 0.789 81 T N -3.202 111.342 114.554 -0.018 0.000 3.449 81 T HA 0.271 4.620 4.350 -0.002 0.000 0.268 81 T C 1.161 175.835 174.700 -0.043 0.000 0.996 81 T CA 0.515 62.600 62.100 -0.026 0.000 1.125 81 T CB -0.627 68.219 68.868 -0.036 0.000 1.172 81 T HN 0.014 nan 8.240 nan 0.000 0.430 82 G N 0.772 109.500 108.800 -0.120 0.000 3.152 82 G HA2 0.486 4.444 3.960 -0.002 0.000 0.157 82 G HA3 0.486 4.444 3.960 -0.002 0.000 0.157 82 G C -0.558 174.283 174.900 -0.098 0.000 1.786 82 G CA 0.123 45.081 45.100 -0.238 0.000 1.055 82 G HN 0.530 nan 8.290 nan 0.000 0.528 83 Y N -2.247 118.062 120.300 0.014 0.000 2.638 83 Y HA 0.707 5.256 4.550 -0.001 0.000 0.339 83 Y C -0.355 175.530 175.900 -0.025 0.000 1.084 83 Y CA -1.793 56.319 58.100 0.020 0.000 1.068 83 Y CB 0.683 39.191 38.460 0.079 0.000 1.294 83 Y HN 0.305 nan 8.280 nan 0.000 0.480 84 L N 2.015 123.338 121.223 0.167 0.000 2.456 84 L HA 0.311 4.649 4.340 -0.002 0.000 0.272 84 L C 0.979 177.943 176.870 0.156 0.000 1.189 84 L CA -0.138 54.740 54.840 0.063 0.000 0.846 84 L CB 0.986 42.949 42.059 -0.159 0.000 1.111 84 L HN 0.876 nan 8.230 nan 0.000 0.475 85 V N -1.818 118.180 119.914 0.140 0.000 3.408 85 V HA 0.336 4.455 4.120 -0.002 0.000 0.263 85 V C 0.312 176.504 176.094 0.162 0.000 1.503 85 V CA 0.069 62.449 62.300 0.132 0.000 1.046 85 V CB 1.030 32.889 31.823 0.059 0.000 0.851 85 V HN 0.636 nan 8.190 nan 0.000 0.435 86 S N 0.379 116.216 115.700 0.227 0.000 2.550 86 S HA 0.824 5.293 4.470 -0.002 0.000 0.270 86 S C -1.438 173.456 174.600 0.491 0.000 1.145 86 S CA -0.402 57.978 58.200 0.300 0.000 0.852 86 S CB 1.882 65.147 63.200 0.109 0.000 1.119 86 S HN 0.983 nan 8.310 nan 0.000 0.465 87 F N 0.731 120.785 119.950 0.174 0.000 2.613 87 F HA 0.904 5.429 4.527 -0.002 0.000 0.314 87 F C -0.521 175.131 175.800 -0.246 0.000 1.075 87 F CA -0.905 56.956 58.000 -0.230 0.000 0.945 87 F CB 1.426 39.925 39.000 -0.836 0.000 1.310 87 F HN 0.447 nan 8.300 nan 0.000 0.467 88 S N 2.233 117.537 115.700 -0.659 0.000 2.536 88 S HA 0.793 5.261 4.470 -0.002 0.000 0.287 88 S C -1.950 172.535 174.600 -0.193 0.000 1.101 88 S CA -0.507 57.225 58.200 -0.779 0.000 0.950 88 S CB 1.456 63.740 63.200 -1.527 0.000 1.056 88 S HN 0.841 nan 8.310 nan 0.000 0.481 89 L N 3.534 124.709 121.223 -0.080 0.000 2.334 89 L HA 0.655 4.994 4.340 -0.002 0.000 0.276 89 L C -0.044 176.771 176.870 -0.090 0.000 1.014 89 L CA -0.416 54.450 54.840 0.044 0.000 0.815 89 L CB 1.692 43.783 42.059 0.055 0.000 1.268 89 L HN 0.785 nan 8.230 nan 0.000 0.428 90 R N 2.453 122.751 120.500 -0.336 0.000 2.229 90 R HA 0.706 5.044 4.340 -0.002 0.000 0.332 90 R C -1.266 174.862 176.300 -0.287 0.000 0.989 90 R CA -0.066 55.626 56.100 -0.680 0.000 0.842 90 R CB 0.763 30.368 30.300 -1.158 0.000 1.119 90 R HN 0.816 nan 8.270 nan 0.000 0.456 91 S N 2.455 118.033 115.700 -0.203 0.000 2.537 91 S HA 0.262 4.731 4.470 -0.002 0.000 0.270 91 S C -0.837 173.725 174.600 -0.062 0.000 1.142 91 S CA -1.187 56.958 58.200 -0.091 0.000 0.870 91 S CB 1.581 64.749 63.200 -0.052 0.000 1.112 91 S HN 0.674 nan 8.310 nan 0.000 0.466 92 E N 1.715 121.905 120.200 -0.017 0.000 2.345 92 E HA 0.387 4.736 4.350 -0.002 0.000 0.259 92 E C -0.523 176.080 176.600 0.005 0.000 1.117 92 E CA -0.920 55.482 56.400 0.003 0.000 0.913 92 E CB 0.516 30.236 29.700 0.033 0.000 1.057 92 E HN 0.461 nan 8.360 nan 0.000 0.432 93 K N 0.657 121.063 120.400 0.009 0.000 2.140 93 K HA 0.218 4.537 4.320 -0.002 0.000 0.237 93 K C 0.527 177.145 176.600 0.029 0.000 1.045 93 K CA -0.249 56.047 56.287 0.015 0.000 0.896 93 K CB 0.966 33.473 32.500 0.011 0.000 1.122 93 K HN 0.797 nan 8.250 nan 0.000 0.503 94 S N -1.334 114.390 115.700 0.040 0.000 4.094 94 S HA 0.425 4.894 4.470 -0.002 0.000 0.236 94 S C -0.263 174.366 174.600 0.048 0.000 1.056 94 S CA -0.532 57.701 58.200 0.055 0.000 1.564 94 S CB 1.869 65.127 63.200 0.097 0.000 1.097 94 S HN 0.551 nan 8.310 nan 0.000 0.734 95 Q N -1.647 118.191 119.800 0.064 0.000 2.832 95 Q HA 0.383 4.721 4.340 -0.002 0.000 0.329 95 Q C 0.994 177.039 176.000 0.075 0.000 0.816 95 Q CA -0.070 55.764 55.803 0.052 0.000 0.804 95 Q CB 0.703 29.464 28.738 0.038 0.000 1.376 95 Q HN 0.805 nan 8.270 nan 0.000 0.503 96 G N -0.023 108.814 108.800 0.062 0.000 2.511 96 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 96 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 96 G C 0.864 175.837 174.900 0.122 0.000 1.218 96 G CA 1.407 46.555 45.100 0.079 0.000 0.788 96 G HN 0.595 nan 8.290 nan 0.000 0.560 97 G N 0.362 109.215 108.800 0.087 0.000 2.610 97 G HA2 0.308 4.266 3.960 -0.002 0.000 0.215 97 G HA3 0.308 4.266 3.960 -0.002 0.000 0.215 97 G C 1.245 176.191 174.900 0.077 0.000 1.243 97 G CA 0.597 45.744 45.100 0.079 0.000 0.847 97 G HN 0.723 nan 8.290 nan 0.000 0.560 98 G N 1.423 110.242 108.800 0.033 0.000 2.635 98 G HA2 0.288 4.247 3.960 -0.002 0.000 0.289 98 G HA3 0.288 4.247 3.960 -0.002 0.000 0.289 98 G C -0.341 174.606 174.900 0.079 0.000 0.705 98 G CA -0.206 44.905 45.100 0.018 0.000 2.034 98 G HN 0.248 nan 8.290 nan 0.000 0.519 99 D N 2.001 122.494 120.400 0.155 0.000 3.008 99 D HA 0.023 4.661 4.640 -0.002 0.000 0.242 99 D C 0.162 176.558 176.300 0.160 0.000 1.222 99 D CA 0.123 54.281 54.000 0.263 0.000 0.883 99 D CB 0.360 41.532 40.800 0.621 0.000 1.110 99 D HN 0.358 nan 8.370 nan 0.000 0.455 100 D N 0.903 121.350 120.400 0.077 0.000 2.380 100 D HA -0.044 4.595 4.640 -0.002 0.000 0.270 100 D C 0.733 177.062 176.300 0.047 0.000 1.363 100 D CA 0.639 54.660 54.000 0.035 0.000 1.057 100 D CB 0.523 41.327 40.800 0.007 0.000 1.096 100 D HN 0.035 nan 8.370 nan 0.000 0.524 101 T N -0.085 114.501 114.554 0.054 0.000 3.884 101 T HA 0.360 4.709 4.350 -0.002 0.000 0.284 101 T C 0.001 174.713 174.700 0.019 0.000 0.961 101 T CA -0.430 61.696 62.100 0.042 0.000 1.071 101 T CB -0.118 68.794 68.868 0.072 0.000 1.121 101 T HN 0.309 nan 8.240 nan 0.000 0.496 102 A N 1.268 124.092 122.820 0.007 0.000 2.296 102 A HA 0.858 5.176 4.320 -0.002 0.000 0.264 102 A C 0.798 178.378 177.584 -0.006 0.000 1.097 102 A CA -0.159 51.873 52.037 -0.008 0.000 0.811 102 A CB 0.130 19.121 19.000 -0.015 0.000 1.072 102 A HN 0.933 nan 8.150 nan 0.000 0.495 103 A N 0.606 123.423 122.820 -0.004 0.000 2.354 103 A HA 0.397 4.715 4.320 -0.002 0.000 0.281 103 A C 0.632 178.224 177.584 0.013 0.000 1.174 103 A CA -0.545 51.496 52.037 0.006 0.000 0.828 103 A CB -0.198 18.818 19.000 0.027 0.000 1.099 103 A HN 0.766 nan 8.150 nan 0.000 0.516 104 N N 1.093 119.792 118.700 -0.002 0.000 2.402 104 N HA 0.017 4.755 4.740 -0.002 0.000 0.174 104 N C 0.077 175.613 175.510 0.043 0.000 1.027 104 N CA 0.667 53.734 53.050 0.028 0.000 0.891 104 N CB 0.127 38.641 38.487 0.045 0.000 1.016 104 N HN 0.752 nan 8.380 nan 0.000 0.439 105 N N -0.498 118.207 118.700 0.008 0.000 3.020 105 N HA 0.438 5.177 4.740 -0.002 0.000 0.248 105 N C -1.992 173.616 175.510 0.163 0.000 1.480 105 N CA -0.552 52.559 53.050 0.101 0.000 0.874 105 N CB 1.973 40.507 38.487 0.079 0.000 1.433 105 N HN -0.068 nan 8.380 nan 0.000 0.530 106 I N 0.442 121.195 120.570 0.306 0.000 2.827 106 I HA 0.403 4.572 4.170 -0.002 0.000 0.298 106 I C -1.594 174.656 176.117 0.222 0.000 1.235 106 I CA -0.535 60.910 61.300 0.241 0.000 1.021 106 I CB 1.845 39.902 38.000 0.096 0.000 1.259 106 I HN 0.624 nan 8.210 nan 0.000 0.427 107 Q N 5.115 124.904 119.800 -0.019 0.000 2.372 107 Q HA 0.584 4.923 4.340 -0.002 0.000 0.273 107 Q C -2.049 173.896 176.000 -0.091 0.000 1.078 107 Q CA -0.695 55.077 55.803 -0.052 0.000 0.806 107 Q CB 2.659 31.183 28.738 -0.357 0.000 1.332 107 Q HN 0.467 nan 8.270 nan 0.000 0.435 108 F N 0.284 120.276 119.950 0.069 0.000 2.556 108 F HA 0.598 5.123 4.527 -0.002 0.000 0.327 108 F C 0.128 176.081 175.800 0.255 0.000 1.059 108 F CA -0.966 57.134 58.000 0.167 0.000 0.953 108 F CB 2.327 41.272 39.000 -0.093 0.000 1.227 108 F HN 0.439 nan 8.300 nan 0.000 0.478 109 R N 1.271 122.002 120.500 0.385 0.000 2.445 109 R HA 0.628 4.967 4.340 -0.002 0.000 0.308 109 R C -1.304 175.021 176.300 0.043 0.000 0.961 109 R CA -0.444 55.679 56.100 0.038 0.000 0.862 109 R CB 1.200 31.281 30.300 -0.364 0.000 1.144 109 R HN 0.788 nan 8.270 nan 0.000 0.447 110 c N 0.847 119.439 118.600 -0.013 0.000 2.345 110 c HA 0.181 4.750 4.570 -0.002 0.000 0.369 110 c C 2.150 176.143 174.090 -0.162 0.000 1.273 110 c CA -0.534 55.754 56.329 -0.067 0.000 2.310 110 c CB 1.648 44.123 42.510 -0.059 0.000 2.219 110 c HN 0.989 nan 8.230 nan 0.000 0.587 111 S N 0.943 116.457 115.700 -0.311 0.000 2.447 111 S HA -0.167 4.302 4.470 -0.002 0.000 0.233 111 S C 0.859 175.306 174.600 -0.255 0.000 1.006 111 S CA 1.613 59.576 58.200 -0.394 0.000 0.957 111 S CB -0.488 62.186 63.200 -0.877 0.000 0.773 111 S HN 0.916 nan 8.310 nan 0.000 0.507 112 D N 0.541 120.821 120.400 -0.199 0.000 2.328 112 D HA 0.092 4.731 4.640 -0.002 0.000 0.221 112 D C 0.479 176.716 176.300 -0.106 0.000 1.072 112 D CA 0.146 54.067 54.000 -0.132 0.000 0.850 112 D CB -0.380 40.359 40.800 -0.101 0.000 0.922 112 D HN 0.239 nan 8.370 nan 0.000 0.516 113 E N -1.830 118.297 120.200 -0.123 0.000 4.129 113 E HA -0.161 4.188 4.350 -0.002 0.000 0.354 113 E C 0.281 176.826 176.600 -0.091 0.000 0.673 113 E CA 0.875 57.202 56.400 -0.121 0.000 1.347 113 E CB -2.068 27.567 29.700 -0.109 0.000 1.722 113 E HN 0.547 nan 8.360 nan 0.000 0.410 114 A N 0.961 123.745 122.820 -0.059 0.000 2.483 114 A HA 0.402 4.720 4.320 -0.002 0.000 0.238 114 A C 0.547 178.138 177.584 0.011 0.000 1.070 114 A CA 0.310 52.337 52.037 -0.016 0.000 0.770 114 A CB 0.701 19.702 19.000 0.002 0.000 1.008 114 A HN 0.034 nan 8.150 nan 0.000 0.497 115 V N 2.985 122.928 119.914 0.049 0.000 2.448 115 V HA 0.405 4.524 4.120 -0.002 0.000 0.295 115 V C -0.401 175.789 176.094 0.161 0.000 1.025 115 V CA -0.229 62.140 62.300 0.116 0.000 0.859 115 V CB 1.250 33.140 31.823 0.112 0.000 0.988 115 V HN 0.686 nan 8.190 nan 0.000 0.431 116 L N 5.647 127.020 121.223 0.249 0.000 2.316 116 L HA 0.605 4.944 4.340 -0.002 0.000 0.280 116 L C -0.596 176.501 176.870 0.379 0.000 1.006 116 L CA -0.702 54.325 54.840 0.311 0.000 0.836 116 L CB 1.718 44.027 42.059 0.417 0.000 1.221 116 L HN 0.332 nan 8.230 nan 0.000 0.418 117 V N 2.148 122.233 119.914 0.285 0.000 2.383 117 V HA 0.444 4.562 4.120 -0.002 0.000 0.275 117 V C 1.037 177.356 176.094 0.376 0.000 1.036 117 V CA -0.572 61.900 62.300 0.287 0.000 0.889 117 V CB 1.202 33.116 31.823 0.151 0.000 0.985 117 V HN 0.855 nan 8.190 nan 0.000 0.459 118 G N 2.886 112.024 108.800 0.564 0.000 2.559 118 G HA2 0.201 4.160 3.960 -0.002 0.000 0.235 118 G HA3 0.201 4.160 3.960 -0.002 0.000 0.235 118 G C -0.421 174.635 174.900 0.260 0.000 1.266 118 G CA -0.326 45.060 45.100 0.477 0.000 0.847 118 G HN 0.846 nan 8.290 nan 0.000 0.583 119 D N 0.791 121.280 120.400 0.148 0.000 2.524 119 D HA 0.452 5.091 4.640 -0.002 0.000 0.222 119 D C 0.944 177.312 176.300 0.113 0.000 1.142 119 D CA 0.214 54.282 54.000 0.114 0.000 0.973 119 D CB 0.940 41.782 40.800 0.069 0.000 1.025 119 D HN 0.469 nan 8.370 nan 0.000 0.519 120 G N 0.505 109.389 108.800 0.141 0.000 3.099 120 G HA2 0.477 4.435 3.960 -0.002 0.000 0.151 120 G HA3 0.477 4.435 3.960 -0.002 0.000 0.151 120 G C -0.536 174.452 174.900 0.147 0.000 1.265 120 G CA -0.487 44.693 45.100 0.134 0.000 0.981 120 G HN 0.197 nan 8.290 nan 0.000 0.601 121 L N 0.315 121.649 121.223 0.184 0.000 2.375 121 L HA 0.448 4.787 4.340 -0.002 0.000 0.271 121 L C 0.777 177.725 176.870 0.131 0.000 1.107 121 L CA 0.212 55.263 54.840 0.351 0.000 0.806 121 L CB 1.979 44.294 42.059 0.427 0.000 1.146 121 L HN 0.285 nan 8.230 nan 0.000 0.447 122 S N 1.687 117.272 115.700 -0.192 0.000 2.581 122 S HA 0.290 4.759 4.470 -0.002 0.000 0.245 122 S C -0.827 173.417 174.600 -0.593 0.000 1.115 122 S CA -0.459 57.480 58.200 -0.435 0.000 1.093 122 S CB -0.111 62.800 63.200 -0.480 0.000 0.853 122 S HN 0.370 nan 8.310 nan 0.000 0.479 123 W N 1.787 123.043 121.300 -0.074 0.000 2.429 123 W HA 0.565 5.223 4.660 -0.002 0.000 0.314 123 W C 0.760 177.216 176.519 -0.105 0.000 1.062 123 W CA -0.362 56.942 57.345 -0.069 0.000 1.211 123 W CB 1.206 30.636 29.460 -0.049 0.000 1.305 123 W HN 0.486 nan 8.180 nan 0.000 0.476 124 G N 2.293 111.111 108.800 0.031 0.000 2.466 124 G HA2 -0.067 3.891 3.960 -0.002 0.000 0.316 124 G HA3 -0.067 3.891 3.960 -0.002 0.000 0.316 124 G C -1.700 173.120 174.900 -0.133 0.000 1.270 124 G CA -1.079 43.997 45.100 -0.040 0.000 0.982 124 G HN 0.475 nan 8.290 nan 0.000 0.506 125 R N -1.593 118.812 120.500 -0.158 0.000 2.795 125 R HA 0.752 5.090 4.340 -0.002 0.000 0.275 125 R C -0.844 175.300 176.300 -0.260 0.000 0.981 125 R CA -0.793 55.204 56.100 -0.170 0.000 0.917 125 R CB 0.866 31.124 30.300 -0.070 0.000 1.202 125 R HN 0.407 nan 8.270 nan 0.000 0.469 126 F N 1.067 120.956 119.950 -0.102 0.000 2.467 126 F HA 0.390 4.915 4.527 -0.002 0.000 0.362 126 F C 1.368 177.057 175.800 -0.185 0.000 1.090 126 F CA 0.809 58.705 58.000 -0.172 0.000 1.202 126 F CB 1.151 40.012 39.000 -0.231 0.000 1.113 126 F HN 0.592 nan 8.300 nan 0.000 0.541 127 G N 3.574 112.349 108.800 -0.042 0.000 2.532 127 G HA2 0.488 4.447 3.960 -0.002 0.000 0.291 127 G HA3 0.488 4.447 3.960 -0.002 0.000 0.291 127 G C -2.626 172.177 174.900 -0.162 0.000 1.349 127 G CA -1.417 43.632 45.100 -0.087 0.000 1.038 127 G HN 0.385 nan 8.290 nan 0.000 0.518 128 P HA 0.004 nan 4.420 nan 0.000 0.267 128 P C -0.757 176.423 177.300 -0.199 0.000 1.200 128 P CA -0.137 62.897 63.100 -0.110 0.000 0.772 128 P CB 0.630 32.307 31.700 -0.039 0.000 0.855 129 W N 1.423 122.635 121.300 -0.147 0.000 2.170 129 W HA 0.137 4.795 4.660 -0.002 0.000 0.336 129 W C 1.484 177.855 176.519 -0.247 0.000 1.283 129 W CA 0.204 57.418 57.345 -0.218 0.000 1.224 129 W CB 0.192 29.562 29.460 -0.149 0.000 1.132 129 W HN 0.354 nan 8.180 nan 0.000 0.571 130 S N 2.122 117.753 115.700 -0.115 0.000 2.626 130 S HA 0.391 4.860 4.470 -0.002 0.000 0.257 130 S C 0.098 174.726 174.600 0.046 0.000 1.288 130 S CA -0.741 57.379 58.200 -0.134 0.000 0.980 130 S CB 0.686 63.723 63.200 -0.272 0.000 0.975 130 S HN 0.453 nan 8.310 nan 0.000 0.577 131 K N 0.250 120.687 120.400 0.062 0.000 2.149 131 K HA 0.313 4.632 4.320 -0.002 0.000 0.245 131 K C 0.009 176.663 176.600 0.089 0.000 1.024 131 K CA -0.283 56.044 56.287 0.066 0.000 0.899 131 K CB 0.288 32.826 32.500 0.064 0.000 1.038 131 K HN 0.521 nan 8.250 nan 0.000 0.496 132 R N 0.049 120.584 120.500 0.059 0.000 2.474 132 R HA 0.540 4.878 4.340 -0.002 0.000 0.295 132 R C -0.472 175.871 176.300 0.072 0.000 0.980 132 R CA -0.747 55.388 56.100 0.058 0.000 0.934 132 R CB 0.883 31.186 30.300 0.005 0.000 1.101 132 R HN 0.865 nan 8.270 nan 0.000 0.469 133 c N -0.963 117.689 118.600 0.087 0.000 3.253 133 c HA 0.413 4.982 4.570 -0.002 0.000 0.362 133 c C -1.541 172.578 174.090 0.050 0.000 1.487 133 c CA -1.356 55.017 56.329 0.074 0.000 1.179 133 c CB 1.188 43.761 42.510 0.105 0.000 1.660 133 c HN 0.820 nan 8.230 nan 0.000 0.438 134 K N 1.494 121.862 120.400 -0.054 0.000 2.266 134 K HA 0.524 4.843 4.320 -0.002 0.000 0.274 134 K C -0.526 176.013 176.600 -0.102 0.000 1.090 134 K CA -0.015 56.079 56.287 -0.322 0.000 0.925 134 K CB 0.579 32.508 32.500 -0.953 0.000 1.225 134 K HN 0.524 nan 8.250 nan 0.000 0.458 135 I N 3.256 123.842 120.570 0.026 0.000 2.662 135 I HA -0.129 4.040 4.170 -0.002 0.000 0.285 135 I C 1.204 177.465 176.117 0.239 0.000 1.161 135 I CA -0.075 61.310 61.300 0.141 0.000 1.415 135 I CB 0.171 38.206 38.000 0.059 0.000 1.385 135 I HN 0.856 nan 8.210 nan 0.000 0.552 136 c N 2.725 121.521 118.600 0.327 0.000 3.642 136 c HA 0.684 5.252 4.570 -0.002 0.000 0.305 136 c C 0.680 174.997 174.090 0.380 0.000 1.492 136 c CA -0.086 56.464 56.329 0.367 0.000 1.809 136 c CB -0.692 42.063 42.510 0.409 0.000 2.639 136 c HN 0.824 nan 8.230 nan 0.000 0.672 137 G N 0.750 109.750 108.800 0.333 0.000 2.559 137 G HA2 0.686 4.645 3.960 -0.002 0.000 0.291 137 G HA3 0.686 4.645 3.960 -0.002 0.000 0.291 137 G C -1.726 173.302 174.900 0.213 0.000 1.424 137 G CA -0.110 45.042 45.100 0.085 0.000 0.786 137 G HN 1.003 nan 8.290 nan 0.000 0.485 138 L N -2.596 118.655 121.223 0.047 0.000 2.600 138 L HA 0.970 5.309 4.340 -0.002 0.000 0.257 138 L C -1.322 175.512 176.870 -0.060 0.000 1.048 138 L CA -1.008 53.787 54.840 -0.076 0.000 0.869 138 L CB 2.440 44.480 42.059 -0.031 0.000 1.482 138 L HN 0.731 nan 8.230 nan 0.000 0.408 139 Q N 0.921 120.599 119.800 -0.203 0.000 2.284 139 Q HA 0.569 4.908 4.340 -0.002 0.000 0.269 139 Q C -1.687 174.366 176.000 0.089 0.000 1.026 139 Q CA -0.433 55.366 55.803 -0.007 0.000 0.831 139 Q CB 2.598 31.336 28.738 -0.000 0.000 1.322 139 Q HN 0.909 nan 8.270 nan 0.000 0.419 140 T N 0.181 114.861 114.554 0.210 0.000 2.856 140 T HA 0.532 4.881 4.350 -0.002 0.000 0.283 140 T C -0.681 174.091 174.700 0.119 0.000 1.008 140 T CA -0.896 61.307 62.100 0.171 0.000 0.997 140 T CB 1.686 70.595 68.868 0.068 0.000 0.992 140 T HN 0.497 nan 8.240 nan 0.000 0.454 141 K N 2.696 122.928 120.400 -0.279 0.000 2.316 141 K HA 0.574 4.893 4.320 -0.002 0.000 0.267 141 K C -1.492 174.918 176.600 -0.316 0.000 1.025 141 K CA -0.708 55.194 56.287 -0.643 0.000 0.896 141 K CB 0.851 32.489 32.500 -1.437 0.000 1.124 141 K HN 0.558 nan 8.250 nan 0.000 0.451 142 V N 3.621 123.427 119.914 -0.181 0.000 2.487 142 V HA 0.234 4.353 4.120 -0.002 0.000 0.298 142 V C -0.294 175.758 176.094 -0.071 0.000 1.028 142 V CA -0.928 61.316 62.300 -0.093 0.000 0.860 142 V CB 1.609 33.412 31.823 -0.033 0.000 0.991 142 V HN 0.719 nan 8.190 nan 0.000 0.427 143 E N 3.463 123.633 120.200 -0.050 0.000 2.194 143 E HA 0.247 4.596 4.350 -0.002 0.000 0.284 143 E C 0.301 176.897 176.600 -0.007 0.000 1.035 143 E CA 0.380 56.765 56.400 -0.024 0.000 0.836 143 E CB 1.259 30.951 29.700 -0.014 0.000 1.070 143 E HN 1.043 nan 8.360 nan 0.000 0.401 144 S N 4.082 119.781 115.700 -0.002 0.000 3.310 144 S HA -0.117 4.352 4.470 -0.002 0.000 0.381 144 S C -1.541 173.076 174.600 0.029 0.000 0.908 144 S CA 0.354 58.561 58.200 0.012 0.000 1.333 144 S CB -1.062 62.145 63.200 0.012 0.000 0.931 144 S HN 0.528 nan 8.310 nan 0.000 0.570 145 P HA -0.180 nan 4.420 nan 0.000 0.215 145 P C 1.175 178.468 177.300 -0.011 0.000 1.153 145 P CA 1.939 65.043 63.100 0.007 0.000 0.853 145 P CB -0.103 31.598 31.700 0.001 0.000 0.788 146 Q N -0.115 119.680 119.800 -0.008 0.000 2.320 146 Q HA 0.303 4.642 4.340 -0.002 0.000 0.201 146 Q C 1.267 177.286 176.000 0.032 0.000 0.910 146 Q CA 0.055 55.841 55.803 -0.030 0.000 0.946 146 Q CB -1.186 27.536 28.738 -0.026 0.000 1.062 146 Q HN 0.090 nan 8.270 nan 0.000 0.503 147 G N 0.443 109.297 108.800 0.091 0.000 2.516 147 G HA2 0.394 4.353 3.960 -0.002 0.000 0.276 147 G HA3 0.394 4.353 3.960 -0.002 0.000 0.276 147 G C -0.604 174.493 174.900 0.327 0.000 1.390 147 G CA -0.645 44.541 45.100 0.144 0.000 1.050 147 G HN 0.138 nan 8.290 nan 0.000 0.519 148 L N -0.235 121.120 121.223 0.221 0.000 2.456 148 L HA 0.366 4.705 4.340 -0.002 0.000 0.257 148 L C 2.187 179.044 176.870 -0.021 0.000 1.162 148 L CA -0.288 54.662 54.840 0.185 0.000 0.808 148 L CB 0.756 42.808 42.059 -0.012 0.000 1.136 148 L HN 0.688 nan 8.230 nan 0.000 0.466 149 R N 0.319 120.376 120.500 -0.737 0.000 2.170 149 R HA -0.207 4.131 4.340 -0.002 0.000 0.242 149 R C 1.241 177.294 176.300 -0.411 0.000 1.145 149 R CA 1.472 56.945 56.100 -1.045 0.000 0.984 149 R CB -0.010 29.524 30.300 -1.277 0.000 0.869 149 R HN 0.698 nan 8.270 nan 0.000 0.455 150 D N 0.572 120.795 120.400 -0.295 0.000 2.156 150 D HA -0.197 4.442 4.640 -0.002 0.000 0.190 150 D C 0.532 176.752 176.300 -0.134 0.000 0.998 150 D CA 1.779 55.664 54.000 -0.192 0.000 0.842 150 D CB -0.082 40.628 40.800 -0.150 0.000 0.974 150 D HN 0.229 nan 8.370 nan 0.000 0.447 151 D N -1.107 119.240 120.400 -0.088 0.000 2.440 151 D HA 0.104 4.743 4.640 -0.002 0.000 0.216 151 D C -0.746 175.534 176.300 -0.032 0.000 1.150 151 D CA -0.009 53.949 54.000 -0.071 0.000 0.832 151 D CB 0.667 41.416 40.800 -0.085 0.000 0.992 151 D HN -0.046 nan 8.370 nan 0.000 0.502 152 T N 0.992 115.552 114.554 0.010 0.000 2.814 152 T HA 0.621 4.970 4.350 -0.002 0.000 0.297 152 T C -0.204 174.511 174.700 0.025 0.000 0.956 152 T CA -0.204 61.932 62.100 0.060 0.000 1.123 152 T CB 1.183 70.173 68.868 0.203 0.000 0.902 152 T HN 0.090 nan 8.240 nan 0.000 0.528 153 A N 3.533 126.356 122.820 0.004 0.000 2.577 153 A HA 0.591 4.909 4.320 -0.002 0.000 0.297 153 A C -1.013 176.557 177.584 -0.024 0.000 1.060 153 A CA -0.833 51.196 52.037 -0.012 0.000 0.697 153 A CB 1.040 20.024 19.000 -0.026 0.000 1.281 153 A HN 0.851 nan 8.150 nan 0.000 0.402 154 L N 2.784 123.993 121.223 -0.023 0.000 2.315 154 L HA 0.300 4.639 4.340 -0.002 0.000 0.283 154 L C 0.783 177.621 176.870 -0.053 0.000 1.089 154 L CA -0.208 54.610 54.840 -0.037 0.000 0.833 154 L CB 0.321 42.376 42.059 -0.007 0.000 1.170 154 L HN 0.872 nan 8.230 nan 0.000 0.442 155 N N 3.020 121.657 118.700 -0.104 0.000 2.368 155 N HA 0.050 4.789 4.740 -0.002 0.000 0.178 155 N C 0.038 175.476 175.510 -0.120 0.000 1.021 155 N CA 0.333 53.314 53.050 -0.115 0.000 0.875 155 N CB 0.382 38.769 38.487 -0.166 0.000 1.020 155 N HN 0.602 nan 8.380 nan 0.000 0.433 156 N N -0.412 118.174 118.700 -0.190 0.000 2.732 156 N HA 0.412 5.151 4.740 -0.002 0.000 0.259 156 N C -1.732 173.742 175.510 -0.060 0.000 1.402 156 N CA -0.328 52.655 53.050 -0.112 0.000 0.829 156 N CB 2.498 40.894 38.487 -0.153 0.000 1.495 156 N HN -0.280 nan 8.380 nan 0.000 0.511 157 V N -0.055 119.902 119.914 0.071 0.000 3.120 157 V HA 0.695 4.814 4.120 -0.002 0.000 0.303 157 V C -0.944 175.024 176.094 -0.209 0.000 1.238 157 V CA -1.050 61.204 62.300 -0.076 0.000 1.008 157 V CB 2.294 33.878 31.823 -0.399 0.000 1.064 157 V HN 0.826 nan 8.190 nan 0.000 0.434 158 R N 1.331 121.501 120.500 -0.549 0.000 2.626 158 R HA 0.799 5.138 4.340 -0.002 0.000 0.274 158 R C -2.217 173.424 176.300 -1.099 0.000 1.031 158 R CA -0.577 55.123 56.100 -0.667 0.000 0.898 158 R CB 1.926 31.908 30.300 -0.531 0.000 1.222 158 R HN 0.461 nan 8.270 nan 0.000 0.455 159 F N 1.239 120.878 119.950 -0.518 0.000 2.507 159 F HA 0.575 5.101 4.527 -0.002 0.000 0.327 159 F C -0.329 175.132 175.800 -0.565 0.000 1.068 159 F CA -0.973 56.755 58.000 -0.453 0.000 0.965 159 F CB 1.413 40.300 39.000 -0.188 0.000 1.192 159 F HN 0.333 nan 8.300 nan 0.000 0.476 160 F N 0.348 120.326 119.950 0.047 0.000 2.470 160 F HA 0.609 5.136 4.527 -0.001 0.000 0.329 160 F C -0.214 175.688 175.800 0.171 0.000 1.072 160 F CA -0.939 57.049 58.000 -0.020 0.000 0.989 160 F CB 1.246 40.088 39.000 -0.263 0.000 1.193 160 F HN 0.273 nan 8.300 nan 0.000 0.481 161 c N 1.107 119.942 118.600 0.391 0.000 2.411 161 c HA 0.738 5.307 4.570 -0.002 0.000 0.330 161 c C -0.182 174.119 174.090 0.351 0.000 1.224 161 c CA -1.039 55.477 56.329 0.313 0.000 1.770 161 c CB 0.490 43.139 42.510 0.232 0.000 2.297 161 c HN 0.859 nan 8.230 nan 0.000 0.507 162 c N 1.733 120.507 118.600 0.288 0.000 2.630 162 c HA 0.627 5.196 4.570 -0.002 0.000 0.346 162 c C 0.288 174.506 174.090 0.213 0.000 1.245 162 c CA -0.735 55.762 56.329 0.281 0.000 1.804 162 c CB 1.410 44.120 42.510 0.333 0.000 2.279 162 c HN 0.902 nan 8.230 nan 0.000 0.498 163 K N 0.000 120.504 120.400 0.173 0.000 2.780 163 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 163 K CA 0.000 56.361 56.287 0.124 0.000 0.838 163 K CB 0.000 32.547 32.500 0.079 0.000 1.064 163 K HN 0.000 nan 8.250 nan 0.000 0.543