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 2axg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 1 G C 0.000 174.857 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 2 S N -1.805 113.834 115.700 -0.102 0.000 2.684 2 S HA 0.403 4.888 4.470 0.025 0.000 0.268 2 S C 0.158 174.401 174.600 -0.595 0.000 1.075 2 S CA 0.109 58.129 58.200 -0.300 0.000 1.184 2 S CB 0.296 63.325 63.200 -0.284 0.000 1.129 2 S HN 0.760 nan 8.310 nan 0.000 0.630 3 H N 1.389 120.472 119.070 0.022 0.000 2.980 3 H HA 0.754 5.325 4.556 0.026 0.000 0.367 3 H C -0.984 174.377 175.328 0.055 0.000 1.206 3 H CA -0.032 56.039 56.048 0.039 0.000 1.126 3 H CB 1.984 31.764 29.762 0.030 0.000 1.838 3 H HN 0.439 nan 8.280 nan 0.000 0.552 4 S N 1.175 117.006 115.700 0.218 0.000 2.596 4 S HA 0.614 5.099 4.470 0.025 0.000 0.270 4 S C -0.978 173.743 174.600 0.202 0.000 1.155 4 S CA -0.971 57.332 58.200 0.171 0.000 0.827 4 S CB 2.779 66.048 63.200 0.115 0.000 1.130 4 S HN 0.594 nan 8.310 nan 0.000 0.467 5 M N 1.836 121.554 119.600 0.196 0.000 2.395 5 M HA 0.677 5.172 4.480 0.025 0.000 0.307 5 M C -1.607 174.778 176.300 0.141 0.000 1.091 5 M CA -0.352 55.091 55.300 0.238 0.000 0.919 5 M CB 1.636 34.426 32.600 0.316 0.000 1.662 5 M HN 0.805 nan 8.290 nan 0.000 0.440 6 R N 3.245 123.775 120.500 0.050 0.000 2.651 6 R HA 0.457 4.812 4.340 0.025 0.000 0.278 6 R C -2.168 173.845 176.300 -0.479 0.000 1.010 6 R CA -0.591 55.351 56.100 -0.264 0.000 0.896 6 R CB 2.082 32.127 30.300 -0.424 0.000 1.211 6 R HN 0.749 nan 8.270 nan 0.000 0.456 7 Y N 1.160 121.029 120.300 -0.719 0.000 2.393 7 Y HA 0.511 5.075 4.550 0.024 0.000 0.341 7 Y C -0.401 175.005 175.900 -0.824 0.000 0.988 7 Y CA -0.572 57.170 58.100 -0.597 0.000 1.078 7 Y CB 1.717 39.673 38.460 -0.840 0.000 1.203 7 Y HN 0.367 nan 8.280 nan 0.000 0.453 8 F N 3.179 123.104 119.950 -0.041 0.000 2.460 8 F HA 0.428 4.970 4.527 0.024 0.000 0.341 8 F C -1.195 174.683 175.800 0.129 0.000 1.130 8 F CA -1.225 56.761 58.000 -0.024 0.000 0.962 8 F CB 0.801 39.793 39.000 -0.014 0.000 1.171 8 F HN 0.272 nan 8.300 nan 0.000 0.436 9 Y N 1.135 121.481 120.300 0.077 0.000 2.341 9 Y HA 0.605 5.170 4.550 0.025 0.000 0.337 9 Y C 0.189 175.991 175.900 -0.163 0.000 1.014 9 Y CA -1.904 56.094 58.100 -0.169 0.000 1.111 9 Y CB 1.914 40.307 38.460 -0.111 0.000 1.194 9 Y HN 0.396 nan 8.280 nan 0.000 0.462 10 T N 2.620 117.060 114.554 -0.189 0.000 2.881 10 T HA 0.749 5.114 4.350 0.025 0.000 0.291 10 T C -0.707 173.909 174.700 -0.140 0.000 0.990 10 T CA -0.711 61.337 62.100 -0.087 0.000 0.976 10 T CB 1.193 70.025 68.868 -0.061 0.000 0.970 10 T HN 0.679 nan 8.240 nan 0.000 0.438 11 A N 4.184 127.035 122.820 0.052 0.000 2.304 11 A HA 0.833 5.168 4.320 0.025 0.000 0.314 11 A C -0.621 177.055 177.584 0.155 0.000 1.187 11 A CA -0.824 51.316 52.037 0.172 0.000 0.810 11 A CB 0.429 19.655 19.000 0.377 0.000 1.183 11 A HN 0.793 nan 8.150 nan 0.000 0.487 12 M N 2.564 122.234 119.600 0.116 0.000 2.190 12 M HA 0.382 4.877 4.480 0.025 0.000 0.312 12 M C 0.317 176.670 176.300 0.088 0.000 0.990 12 M CA -0.249 55.101 55.300 0.083 0.000 0.927 12 M CB 2.174 34.793 32.600 0.032 0.000 1.571 12 M HN 0.678 nan 8.290 nan 0.000 0.427 13 S N 2.607 118.365 115.700 0.097 0.000 2.617 13 S HA 0.776 5.261 4.470 0.025 0.000 0.269 13 S C -0.117 174.506 174.600 0.039 0.000 1.292 13 S CA -0.899 57.354 58.200 0.089 0.000 1.010 13 S CB 0.713 63.993 63.200 0.133 0.000 0.944 13 S HN 0.849 nan 8.310 nan 0.000 0.536 14 R N -0.612 119.908 120.500 0.034 0.000 2.924 14 R HA 0.335 4.690 4.340 0.025 0.000 0.233 14 R C -3.480 172.829 176.300 0.015 0.000 1.685 14 R CA -1.447 54.659 56.100 0.009 0.000 1.462 14 R CB -0.340 29.964 30.300 0.007 0.000 1.542 14 R HN 0.341 nan 8.270 nan 0.000 0.667 15 P HA -0.010 nan 4.420 nan 0.000 0.261 15 P C 0.969 178.276 177.300 0.012 0.000 1.173 15 P CA 1.926 65.039 63.100 0.021 0.000 0.760 15 P CB 0.786 32.502 31.700 0.026 0.000 0.783 16 G N 3.232 112.040 108.800 0.014 0.000 2.199 16 G HA2 -0.296 3.679 3.960 0.025 0.000 0.254 16 G HA3 -0.296 3.679 3.960 0.025 0.000 0.254 16 G C 0.587 175.491 174.900 0.007 0.000 0.982 16 G CA -0.243 44.862 45.100 0.009 0.000 0.632 16 G HN 0.581 nan 8.290 nan 0.000 0.529 17 R N 0.122 120.627 120.500 0.008 0.000 2.727 17 R HA 0.503 4.858 4.340 0.025 0.000 0.410 17 R C 0.980 177.287 176.300 0.012 0.000 1.101 17 R CA 0.300 56.404 56.100 0.007 0.000 1.045 17 R CB 0.662 30.963 30.300 0.002 0.000 1.380 17 R HN 1.504 nan 8.270 nan 0.000 0.587 18 G N 1.137 109.947 108.800 0.016 0.000 2.728 18 G HA2 -0.209 3.766 3.960 0.025 0.000 0.294 18 G HA3 -0.209 3.766 3.960 0.025 0.000 0.294 18 G C -0.640 174.278 174.900 0.031 0.000 1.342 18 G CA -0.928 44.185 45.100 0.021 0.000 0.866 18 G HN 0.135 nan 8.290 nan 0.000 0.534 19 E N 0.653 120.876 120.200 0.038 0.000 2.408 19 E HA 0.350 4.715 4.350 0.025 0.000 0.259 19 E C -1.939 174.701 176.600 0.067 0.000 1.110 19 E CA -1.235 55.196 56.400 0.051 0.000 0.929 19 E CB -0.047 29.685 29.700 0.053 0.000 0.971 19 E HN 0.275 nan 8.360 nan 0.000 0.438 20 P HA -0.026 nan 4.420 nan 0.000 0.262 20 P C -0.083 177.297 177.300 0.133 0.000 1.182 20 P CA 0.469 63.637 63.100 0.112 0.000 0.761 20 P CB 0.383 32.169 31.700 0.143 0.000 0.795 21 R N 3.529 124.097 120.500 0.114 0.000 2.441 21 R HA 0.419 4.774 4.340 0.025 0.000 0.284 21 R C -1.139 175.270 176.300 0.182 0.000 1.070 21 R CA -0.340 55.830 56.100 0.118 0.000 1.047 21 R CB 0.187 30.518 30.300 0.052 0.000 1.016 21 R HN 0.366 nan 8.270 nan 0.000 0.477 22 F N 5.546 125.529 119.950 0.054 0.000 2.518 22 F HA 0.525 5.066 4.527 0.024 0.000 0.323 22 F C -1.328 174.505 175.800 0.056 0.000 1.129 22 F CA -0.728 57.292 58.000 0.033 0.000 0.920 22 F CB 1.065 40.087 39.000 0.038 0.000 1.160 22 F HN 0.345 nan 8.300 nan 0.000 0.440 23 I N 5.209 125.352 120.570 -0.710 0.000 2.545 23 I HA 0.765 4.950 4.170 0.025 0.000 0.292 23 I C -0.908 174.752 176.117 -0.761 0.000 1.040 23 I CA -0.953 60.053 61.300 -0.490 0.000 1.068 23 I CB 2.097 39.950 38.000 -0.246 0.000 1.251 23 I HN 0.763 nan 8.210 nan 0.000 0.424 24 A N 5.578 128.099 122.820 -0.499 0.000 2.422 24 A HA 0.892 5.227 4.320 0.025 0.000 0.302 24 A C -1.073 176.404 177.584 -0.177 0.000 1.041 24 A CA -0.582 51.226 52.037 -0.382 0.000 0.708 24 A CB 1.833 20.349 19.000 -0.806 0.000 1.257 24 A HN 0.602 nan 8.150 nan 0.000 0.414 25 V N -0.625 119.319 119.914 0.051 0.000 2.925 25 V HA 0.991 5.126 4.120 0.025 0.000 0.311 25 V C 0.048 176.206 176.094 0.106 0.000 1.104 25 V CA -0.114 62.208 62.300 0.037 0.000 0.954 25 V CB 1.468 33.342 31.823 0.084 0.000 1.022 25 V HN 1.587 nan 8.190 nan 0.000 0.427 26 G N 1.724 110.364 108.800 -0.267 0.000 2.452 26 G HA2 0.735 4.710 3.960 0.025 0.000 0.324 26 G HA3 0.735 4.710 3.960 0.025 0.000 0.324 26 G C -2.018 172.674 174.900 -0.348 0.000 1.214 26 G CA -0.673 44.013 45.100 -0.691 0.000 0.947 26 G HN 0.680 nan 8.290 nan 0.000 0.478 27 Y N -0.185 120.181 120.300 0.109 0.000 2.545 27 Y HA 0.583 5.148 4.550 0.026 0.000 0.348 27 Y C -0.287 175.932 175.900 0.531 0.000 1.002 27 Y CA -0.834 57.535 58.100 0.449 0.000 1.039 27 Y CB 2.950 41.626 38.460 0.362 0.000 1.271 27 Y HN 0.388 nan 8.280 nan 0.000 0.467 28 V N 3.674 123.968 119.914 0.633 0.000 2.443 28 V HA 0.316 4.451 4.120 0.025 0.000 0.293 28 V C -0.424 175.927 176.094 0.430 0.000 1.021 28 V CA -0.839 61.696 62.300 0.392 0.000 0.848 28 V CB 0.923 32.853 31.823 0.179 0.000 0.998 28 V HN 0.984 nan 8.190 nan 0.000 0.424 29 D N 3.191 123.804 120.400 0.356 0.000 3.608 29 D HA -0.229 4.426 4.640 0.025 0.000 0.152 29 D C 0.467 176.985 176.300 0.363 0.000 0.971 29 D CA 1.696 55.875 54.000 0.299 0.000 1.072 29 D CB -0.252 40.746 40.800 0.329 0.000 0.507 29 D HN 0.678 nan 8.370 nan 0.000 0.520 30 D N 0.785 121.417 120.400 0.385 0.000 2.395 30 D HA 0.127 4.782 4.640 0.025 0.000 0.226 30 D C -0.250 176.497 176.300 0.745 0.000 1.146 30 D CA 0.443 54.729 54.000 0.477 0.000 0.830 30 D CB 0.173 41.089 40.800 0.193 0.000 0.958 30 D HN 0.064 nan 8.370 nan 0.000 0.501 31 T N 0.958 115.922 114.554 0.683 0.000 2.772 31 T HA 0.170 4.535 4.350 0.025 0.000 0.288 31 T C 0.093 174.918 174.700 0.209 0.000 0.994 31 T CA -0.547 61.837 62.100 0.472 0.000 0.951 31 T CB 2.478 71.636 68.868 0.483 0.000 0.933 31 T HN -0.027 nan 8.240 nan 0.000 0.447 32 Q N 2.301 121.932 119.800 -0.281 0.000 2.340 32 Q HA 0.330 4.685 4.340 0.025 0.000 0.249 32 Q C -0.236 175.651 176.000 -0.189 0.000 0.957 32 Q CA -0.184 55.156 55.803 -0.771 0.000 0.882 32 Q CB 0.379 28.589 28.738 -0.880 0.000 1.235 32 Q HN 0.823 nan 8.270 nan 0.000 0.439 33 F N 1.390 121.138 119.950 -0.337 0.000 2.876 33 F HA 0.321 4.862 4.527 0.023 0.000 0.344 33 F C -0.656 175.025 175.800 -0.198 0.000 1.029 33 F CA -0.396 57.378 58.000 -0.377 0.000 1.154 33 F CB 0.333 38.979 39.000 -0.590 0.000 1.040 33 F HN 0.197 nan 8.300 nan 0.000 0.576 34 V N 0.259 119.822 119.914 -0.584 0.000 3.178 34 V HA 0.835 4.970 4.120 0.025 0.000 0.302 34 V C -0.946 175.039 176.094 -0.180 0.000 1.262 34 V CA -1.172 60.987 62.300 -0.234 0.000 1.030 34 V CB 1.975 33.717 31.823 -0.135 0.000 1.074 34 V HN 0.613 nan 8.190 nan 0.000 0.438 35 R N 1.682 122.164 120.500 -0.029 0.000 2.710 35 R HA 0.864 5.219 4.340 0.025 0.000 0.270 35 R C -2.354 173.971 176.300 0.041 0.000 1.021 35 R CA -0.675 55.392 56.100 -0.054 0.000 0.889 35 R CB 2.287 32.538 30.300 -0.080 0.000 1.243 35 R HN 1.063 nan 8.270 nan 0.000 0.464 36 F N 1.424 121.245 119.950 -0.215 0.000 2.604 36 F HA 0.417 4.958 4.527 0.023 0.000 0.316 36 F C -2.017 173.689 175.800 -0.156 0.000 1.136 36 F CA -0.596 57.309 58.000 -0.159 0.000 0.989 36 F CB 2.392 41.231 39.000 -0.268 0.000 1.258 36 F HN 0.738 nan 8.300 nan 0.000 0.451 37 D N 2.699 122.748 120.400 -0.585 0.000 2.686 37 D HA 0.217 4.872 4.640 0.025 0.000 0.249 37 D C 0.343 176.338 176.300 -0.509 0.000 1.260 37 D CA -0.018 53.776 54.000 -0.343 0.000 0.910 37 D CB 2.107 42.770 40.800 -0.229 0.000 1.323 37 D HN 0.489 nan 8.370 nan 0.000 0.561 38 S N 2.312 117.928 115.700 -0.140 0.000 2.547 38 S HA -0.103 4.382 4.470 0.025 0.000 0.235 38 S C 0.885 175.450 174.600 -0.058 0.000 0.980 38 S CA 0.567 58.755 58.200 -0.021 0.000 0.941 38 S CB 0.120 63.491 63.200 0.285 0.000 0.763 38 S HN 0.365 nan 8.310 nan 0.000 0.532 39 D N 1.830 122.180 120.400 -0.083 0.000 2.350 39 D HA 0.416 5.071 4.640 0.025 0.000 0.213 39 D C 0.969 177.214 176.300 -0.092 0.000 1.031 39 D CA 0.395 54.358 54.000 -0.062 0.000 0.861 39 D CB 0.091 40.864 40.800 -0.046 0.000 0.926 39 D HN 0.588 nan 8.370 nan 0.000 0.520 40 A N 0.501 123.229 122.820 -0.152 0.000 2.492 40 A HA 0.370 4.705 4.320 0.025 0.000 0.236 40 A C 1.740 179.263 177.584 -0.102 0.000 1.078 40 A CA 0.501 52.452 52.037 -0.142 0.000 0.773 40 A CB 0.314 19.192 19.000 -0.203 0.000 1.023 40 A HN 0.161 nan 8.150 nan 0.000 0.504 41 A N 0.806 123.578 122.820 -0.080 0.000 1.883 41 A HA 0.077 4.412 4.320 0.025 0.000 0.217 41 A C 1.287 178.840 177.584 -0.052 0.000 1.186 41 A CA 2.049 54.053 52.037 -0.056 0.000 0.624 41 A CB -0.401 18.570 19.000 -0.049 0.000 0.822 41 A HN 0.925 nan 8.150 nan 0.000 0.444 42 S N 0.735 116.397 115.700 -0.063 0.000 2.542 42 S HA 0.462 4.947 4.470 0.025 0.000 0.245 42 S C -2.895 171.659 174.600 -0.077 0.000 1.325 42 S CA -0.998 57.173 58.200 -0.047 0.000 1.176 42 S CB 1.129 64.311 63.200 -0.031 0.000 1.045 42 S HN 0.140 nan 8.310 nan 0.000 0.481 43 P HA 0.116 nan 4.420 nan 0.000 0.260 43 P C -0.276 176.981 177.300 -0.072 0.000 1.185 43 P CA 0.272 63.226 63.100 -0.244 0.000 0.763 43 P CB 0.212 31.784 31.700 -0.215 0.000 0.776 44 R N 0.228 120.666 120.500 -0.104 0.000 2.634 44 R HA 0.470 4.825 4.340 0.025 0.000 0.263 44 R C -1.324 175.151 176.300 0.291 0.000 1.060 44 R CA -0.894 55.324 56.100 0.196 0.000 0.898 44 R CB 0.051 30.420 30.300 0.115 0.000 1.253 44 R HN 0.092 nan 8.270 nan 0.000 0.461 45 T N 2.175 117.053 114.554 0.539 0.000 2.888 45 T HA 0.135 4.500 4.350 0.025 0.000 0.301 45 T C -0.436 174.514 174.700 0.416 0.000 1.001 45 T CA 0.042 62.492 62.100 0.582 0.000 1.147 45 T CB 0.470 69.758 68.868 0.700 0.000 0.931 45 T HN 0.434 nan 8.240 nan 0.000 0.541 46 E N 3.765 124.125 120.200 0.266 0.000 2.256 46 E HA 0.365 4.730 4.350 0.025 0.000 0.267 46 E C -2.498 174.170 176.600 0.114 0.000 0.892 46 E CA -2.484 53.942 56.400 0.043 0.000 0.775 46 E CB 1.865 31.534 29.700 -0.052 0.000 1.207 46 E HN 0.360 nan 8.360 nan 0.000 0.420 47 P HA 0.165 nan 4.420 nan 0.000 0.278 47 P C -0.293 176.976 177.300 -0.052 0.000 1.238 47 P CA -0.331 62.810 63.100 0.068 0.000 0.794 47 P CB 1.118 32.777 31.700 -0.069 0.000 0.955 48 R N 0.679 121.127 120.500 -0.088 0.000 2.541 48 R HA 0.493 4.848 4.340 0.025 0.000 0.332 48 R C 0.080 176.263 176.300 -0.195 0.000 0.951 48 R CA -0.234 55.780 56.100 -0.143 0.000 1.136 48 R CB 0.786 30.991 30.300 -0.159 0.000 1.449 48 R HN 0.566 nan 8.270 nan 0.000 0.531 49 A N 0.915 123.553 122.820 -0.304 0.000 2.486 49 A HA 0.623 4.958 4.320 0.025 0.000 0.300 49 A C -2.284 175.023 177.584 -0.461 0.000 1.048 49 A CA -1.227 50.536 52.037 -0.456 0.000 0.696 49 A CB 1.983 20.464 19.000 -0.864 0.000 1.278 49 A HN -0.196 nan 8.150 nan 0.000 0.405 50 P HA -0.157 nan 4.420 nan 0.000 0.215 50 P C 1.408 178.664 177.300 -0.073 0.000 1.157 50 P CA 1.855 64.884 63.100 -0.119 0.000 0.874 50 P CB -0.096 31.602 31.700 -0.003 0.000 0.790 51 W N -1.056 120.264 121.300 0.033 0.000 2.632 51 W HA -0.004 4.670 4.660 0.024 0.000 0.248 51 W C 1.094 177.641 176.519 0.047 0.000 1.259 51 W CA 0.044 57.408 57.345 0.031 0.000 1.288 51 W CB -1.251 28.210 29.460 0.002 0.000 1.136 51 W HN -0.029 nan 8.180 nan 0.000 0.640 52 I N 1.263 121.733 120.570 -0.167 0.000 3.783 52 I HA 0.001 4.186 4.170 0.025 0.000 0.310 52 I C 2.186 178.441 176.117 0.229 0.000 1.274 52 I CA 0.714 62.006 61.300 -0.014 0.000 1.294 52 I CB -0.195 37.705 38.000 -0.167 0.000 1.051 52 I HN -0.165 nan 8.210 nan 0.000 0.435 53 E N 0.423 120.726 120.200 0.172 0.000 2.153 53 E HA -0.292 4.073 4.350 0.025 0.000 0.194 53 E C 1.864 178.615 176.600 0.251 0.000 0.988 53 E CA 1.391 57.918 56.400 0.211 0.000 0.811 53 E CB -0.141 29.596 29.700 0.061 0.000 0.746 53 E HN 0.690 nan 8.360 nan 0.000 0.466 54 Q N 0.978 120.898 119.800 0.200 0.000 2.437 54 Q HA -0.066 4.289 4.340 0.025 0.000 0.210 54 Q C 0.105 176.226 176.000 0.201 0.000 0.972 54 Q CA 0.589 56.499 55.803 0.178 0.000 0.903 54 Q CB -0.039 28.787 28.738 0.147 0.000 0.967 54 Q HN 0.050 nan 8.270 nan 0.000 0.486 55 E N 1.903 122.227 120.200 0.206 0.000 2.414 55 E HA 0.134 4.499 4.350 0.025 0.000 0.263 55 E C 0.350 177.146 176.600 0.326 0.000 1.000 55 E CA 0.591 57.042 56.400 0.085 0.000 0.914 55 E CB 0.636 29.997 29.700 -0.566 0.000 0.948 55 E HN 0.372 nan 8.360 nan 0.000 0.444 56 G N 3.016 111.974 108.800 0.263 0.000 2.653 56 G HA2 0.125 4.100 3.960 0.025 0.000 0.265 56 G HA3 0.125 4.100 3.960 0.025 0.000 0.265 56 G C -1.557 173.610 174.900 0.444 0.000 1.237 56 G CA -0.890 44.397 45.100 0.311 0.000 0.946 56 G HN 0.301 nan 8.290 nan 0.000 0.522 57 P HA -0.107 nan 4.420 nan 0.000 0.215 57 P C 1.579 179.067 177.300 0.313 0.000 1.153 57 P CA 1.381 64.702 63.100 0.368 0.000 0.853 57 P CB 0.253 32.084 31.700 0.218 0.000 0.788 58 E N -1.201 119.135 120.200 0.226 0.000 2.160 58 E HA -0.240 4.125 4.350 0.025 0.000 0.195 58 E C 1.921 178.598 176.600 0.127 0.000 0.991 58 E CA 1.244 57.739 56.400 0.158 0.000 0.810 58 E CB -1.165 28.619 29.700 0.140 0.000 0.742 58 E HN 0.253 nan 8.360 nan 0.000 0.466 59 Y N -0.756 119.543 120.300 -0.002 0.000 2.114 59 Y HA -0.214 4.350 4.550 0.023 0.000 0.284 59 Y C 1.697 177.431 175.900 -0.277 0.000 1.143 59 Y CA 2.360 60.331 58.100 -0.215 0.000 1.135 59 Y CB -0.597 37.633 38.460 -0.382 0.000 0.980 59 Y HN 0.117 nan 8.280 nan 0.000 0.499 60 W N 0.821 122.247 121.300 0.211 0.000 2.363 60 W HA -0.150 4.521 4.660 0.019 0.000 0.296 60 W C 2.133 178.664 176.519 0.020 0.000 1.212 60 W CA 1.130 58.543 57.345 0.113 0.000 1.260 60 W CB -0.380 29.192 29.460 0.187 0.000 1.131 60 W HN 0.076 nan 8.180 nan 0.000 0.530 61 D N -0.302 120.219 120.400 0.203 0.000 2.149 61 D HA -0.125 4.530 4.640 0.025 0.000 0.201 61 D C 2.089 178.379 176.300 -0.016 0.000 0.972 61 D CA 1.013 55.077 54.000 0.106 0.000 0.835 61 D CB -0.452 40.407 40.800 0.098 0.000 0.966 61 D HN 0.177 nan 8.370 nan 0.000 0.476 62 R N 0.978 121.420 120.500 -0.096 0.000 2.073 62 R HA -0.097 4.258 4.340 0.025 0.000 0.234 62 R C 1.878 177.981 176.300 -0.328 0.000 1.134 62 R CA 1.085 57.065 56.100 -0.199 0.000 0.952 62 R CB -0.071 30.091 30.300 -0.231 0.000 0.850 62 R HN 0.104 nan 8.270 nan 0.000 0.433 63 N N -0.376 118.071 118.700 -0.422 0.000 2.069 63 N HA -0.134 4.621 4.740 0.025 0.000 0.191 63 N C 1.595 176.854 175.510 -0.419 0.000 1.031 63 N CA 2.146 54.867 53.050 -0.549 0.000 0.852 63 N CB -0.269 37.968 38.487 -0.417 0.000 1.018 63 N HN 0.291 nan 8.380 nan 0.000 0.423 64 T N 1.866 116.386 114.554 -0.056 0.000 2.720 64 T HA -0.118 4.247 4.350 0.025 0.000 0.268 64 T C 1.864 176.523 174.700 -0.069 0.000 1.037 64 T CA 1.035 63.197 62.100 0.103 0.000 1.144 64 T CB -0.128 68.879 68.868 0.231 0.000 0.864 64 T HN 0.212 nan 8.240 nan 0.000 0.444 65 Q N 0.439 120.164 119.800 -0.126 0.000 2.124 65 Q HA 0.061 4.416 4.340 0.025 0.000 0.202 65 Q C 2.418 178.264 176.000 -0.257 0.000 0.977 65 Q CA 1.058 56.775 55.803 -0.144 0.000 0.850 65 Q CB -0.554 28.114 28.738 -0.117 0.000 0.901 65 Q HN 0.559 nan 8.270 nan 0.000 0.429 66 I N -0.188 120.136 120.570 -0.410 0.000 2.179 66 I HA -0.253 3.932 4.170 0.025 0.000 0.242 66 I C 1.770 177.562 176.117 -0.542 0.000 1.088 66 I CA 1.035 62.028 61.300 -0.511 0.000 1.357 66 I CB -0.297 37.276 38.000 -0.713 0.000 1.051 66 I HN 0.047 nan 8.210 nan 0.000 0.409 67 F N 1.132 120.768 119.950 -0.523 0.000 2.293 67 F HA -0.099 4.442 4.527 0.024 0.000 0.300 67 F C 2.378 177.606 175.800 -0.953 0.000 1.086 67 F CA 1.002 58.462 58.000 -0.900 0.000 1.375 67 F CB -0.813 37.345 39.000 -1.403 0.000 1.045 67 F HN -0.060 nan 8.300 nan 0.000 0.516 68 K N -0.442 119.708 120.400 -0.416 0.000 2.062 68 K HA -0.078 4.257 4.320 0.025 0.000 0.205 68 K C 2.020 178.507 176.600 -0.187 0.000 1.051 68 K CA 1.693 57.893 56.287 -0.145 0.000 0.941 68 K CB -0.489 32.017 32.500 0.010 0.000 0.719 68 K HN 0.127 nan 8.250 nan 0.000 0.440 69 T N 1.582 116.007 114.554 -0.215 0.000 2.746 69 T HA -0.100 4.265 4.350 0.025 0.000 0.267 69 T C 1.576 176.137 174.700 -0.231 0.000 1.039 69 T CA 1.193 63.183 62.100 -0.184 0.000 1.142 69 T CB -0.228 68.536 68.868 -0.173 0.000 0.866 69 T HN 0.180 nan 8.240 nan 0.000 0.444 70 N N 0.816 119.301 118.700 -0.358 0.000 2.166 70 N HA -0.075 4.680 4.740 0.025 0.000 0.186 70 N C 2.077 177.234 175.510 -0.588 0.000 1.019 70 N CA 1.259 54.052 53.050 -0.428 0.000 0.856 70 N CB -0.720 37.351 38.487 -0.694 0.000 0.993 70 N HN 0.340 nan 8.380 nan 0.000 0.426 71 T N 1.954 116.044 114.554 -0.772 0.000 2.699 71 T HA -0.147 4.218 4.350 0.025 0.000 0.268 71 T C 1.816 176.443 174.700 -0.121 0.000 1.036 71 T CA 1.197 63.033 62.100 -0.440 0.000 1.147 71 T CB -0.069 68.748 68.868 -0.084 0.000 0.862 71 T HN 0.271 nan 8.240 nan 0.000 0.446 72 Q N 0.537 120.275 119.800 -0.103 0.000 2.049 72 Q HA -0.018 4.337 4.340 0.025 0.000 0.198 72 Q C 2.705 178.685 176.000 -0.035 0.000 0.971 72 Q CA 1.398 57.176 55.803 -0.041 0.000 0.833 72 Q CB -1.176 27.534 28.738 -0.046 0.000 0.896 72 Q HN 0.490 nan 8.270 nan 0.000 0.434 73 T N 0.781 115.295 114.554 -0.067 0.000 2.759 73 T HA -0.146 4.219 4.350 0.025 0.000 0.269 73 T C 1.627 176.251 174.700 -0.127 0.000 1.042 73 T CA 1.206 63.248 62.100 -0.098 0.000 1.140 73 T CB -0.370 68.415 68.868 -0.137 0.000 0.864 73 T HN 0.243 nan 8.240 nan 0.000 0.455 74 Y N 1.343 121.611 120.300 -0.052 0.000 2.352 74 Y HA 0.031 4.596 4.550 0.025 0.000 0.292 74 Y C 2.561 178.495 175.900 0.058 0.000 1.136 74 Y CA 0.575 58.707 58.100 0.052 0.000 1.227 74 Y CB -0.203 38.348 38.460 0.151 0.000 0.991 74 Y HN 0.088 nan 8.280 nan 0.000 0.545 75 R N -0.183 120.397 120.500 0.134 0.000 2.092 75 R HA -0.167 4.188 4.340 0.025 0.000 0.231 75 R C 2.120 178.437 176.300 0.028 0.000 1.119 75 R CA 1.468 57.623 56.100 0.092 0.000 0.970 75 R CB -0.207 30.135 30.300 0.070 0.000 0.864 75 R HN 0.425 nan 8.270 nan 0.000 0.440 76 E N 0.408 120.600 120.200 -0.014 0.000 2.046 76 E HA -0.120 4.245 4.350 0.025 0.000 0.190 76 E C 1.706 178.251 176.600 -0.091 0.000 0.982 76 E CA 1.184 57.553 56.400 -0.052 0.000 0.800 76 E CB 0.167 29.831 29.700 -0.060 0.000 0.756 76 E HN 0.135 nan 8.360 nan 0.000 0.449 77 S N 0.789 116.424 115.700 -0.108 0.000 2.382 77 S HA -0.131 4.354 4.470 0.025 0.000 0.228 77 S C 1.945 176.455 174.600 -0.150 0.000 1.027 77 S CA 0.818 58.927 58.200 -0.152 0.000 0.991 77 S CB -0.195 62.892 63.200 -0.189 0.000 0.823 77 S HN 0.262 nan 8.310 nan 0.000 0.469 78 L N 0.851 122.056 121.223 -0.031 0.000 2.083 78 L HA -0.092 4.263 4.340 0.025 0.000 0.209 78 L C 2.697 179.529 176.870 -0.064 0.000 1.083 78 L CA 1.153 56.004 54.840 0.019 0.000 0.752 78 L CB -0.332 41.807 42.059 0.133 0.000 0.899 78 L HN 0.227 nan 8.230 nan 0.000 0.433 79 R N -0.182 120.269 120.500 -0.082 0.000 2.075 79 R HA -0.116 4.239 4.340 0.025 0.000 0.232 79 R C 2.012 178.171 176.300 -0.235 0.000 1.126 79 R CA 1.632 57.668 56.100 -0.106 0.000 0.963 79 R CB -0.490 29.765 30.300 -0.074 0.000 0.858 79 R HN 0.537 nan 8.270 nan 0.000 0.435 80 N N 0.470 118.963 118.700 -0.344 0.000 2.043 80 N HA -0.175 4.580 4.740 0.025 0.000 0.193 80 N C 1.628 176.456 175.510 -1.137 0.000 1.037 80 N CA 0.928 53.577 53.050 -0.668 0.000 0.851 80 N CB -0.113 37.999 38.487 -0.624 0.000 1.027 80 N HN -0.005 nan 8.380 nan 0.000 0.422 81 L N 1.320 122.015 121.223 -0.881 0.000 2.131 81 L HA -0.086 4.270 4.340 0.025 0.000 0.210 81 L C 2.400 179.023 176.870 -0.411 0.000 1.092 81 L CA 1.194 55.563 54.840 -0.784 0.000 0.759 81 L CB -0.531 40.992 42.059 -0.894 0.000 0.903 81 L HN 0.144 nan 8.230 nan 0.000 0.435 82 R N -0.303 120.030 120.500 -0.280 0.000 2.083 82 R HA -0.165 4.190 4.340 0.025 0.000 0.237 82 R C 2.209 178.464 176.300 -0.075 0.000 1.137 82 R CA 1.610 57.640 56.100 -0.117 0.000 0.951 82 R CB -0.658 29.602 30.300 -0.067 0.000 0.851 82 R HN 0.425 nan 8.270 nan 0.000 0.434 83 G N -0.250 108.455 108.800 -0.158 0.000 2.418 83 G HA2 -0.251 3.724 3.960 0.025 0.000 0.217 83 G HA3 -0.251 3.724 3.960 0.025 0.000 0.217 83 G C 0.966 175.869 174.900 0.005 0.000 1.158 83 G CA 0.534 45.586 45.100 -0.079 0.000 0.771 83 G HN 0.320 nan 8.290 nan 0.000 0.545 84 Y N -0.311 119.874 120.300 -0.191 0.000 2.315 84 Y HA -0.049 4.516 4.550 0.025 0.000 0.288 84 Y C 1.828 177.465 175.900 -0.440 0.000 1.154 84 Y CA 0.002 57.895 58.100 -0.346 0.000 1.229 84 Y CB -0.671 37.488 38.460 -0.502 0.000 0.980 84 Y HN 0.333 nan 8.280 nan 0.000 0.540 85 Y N -0.260 120.088 120.300 0.079 0.000 2.507 85 Y HA 0.177 4.741 4.550 0.025 0.000 0.254 85 Y C 0.461 176.386 175.900 0.042 0.000 1.171 85 Y CA -0.705 57.432 58.100 0.061 0.000 1.238 85 Y CB -0.351 38.153 38.460 0.074 0.000 1.148 85 Y HN 0.093 nan 8.280 nan 0.000 0.525 86 N N 0.787 119.559 118.700 0.121 0.000 2.725 86 N HA -0.231 4.524 4.740 0.025 0.000 0.249 86 N C -0.491 175.075 175.510 0.093 0.000 1.103 86 N CA 0.777 53.877 53.050 0.083 0.000 0.707 86 N CB -1.323 37.208 38.487 0.073 0.000 1.043 86 N HN 0.540 nan 8.380 nan 0.000 0.553 87 Q N 0.130 119.990 119.800 0.101 0.000 2.317 87 Q HA 0.384 4.739 4.340 0.025 0.000 0.229 87 Q C 0.589 176.641 176.000 0.086 0.000 0.984 87 Q CA -0.252 55.609 55.803 0.096 0.000 0.911 87 Q CB 0.947 29.721 28.738 0.060 0.000 1.217 87 Q HN 0.247 nan 8.270 nan 0.000 0.501 88 S N 0.091 115.856 115.700 0.109 0.000 2.593 88 S HA -0.007 4.478 4.470 0.025 0.000 0.269 88 S C 0.511 175.178 174.600 0.111 0.000 1.334 88 S CA -0.220 58.036 58.200 0.094 0.000 1.015 88 S CB 0.606 63.857 63.200 0.085 0.000 0.912 88 S HN 0.613 nan 8.310 nan 0.000 0.541 89 E N 1.838 122.085 120.200 0.078 0.000 2.502 89 E HA 0.089 4.454 4.350 0.025 0.000 0.194 89 E C 1.484 178.129 176.600 0.075 0.000 1.062 89 E CA 0.423 56.869 56.400 0.077 0.000 0.867 89 E CB -0.005 29.724 29.700 0.049 0.000 0.888 89 E HN 0.700 nan 8.360 nan 0.000 0.510 90 A N 1.058 123.919 122.820 0.068 0.000 2.218 90 A HA 0.197 4.532 4.320 0.025 0.000 0.209 90 A C 1.181 178.783 177.584 0.030 0.000 1.168 90 A CA 0.401 52.465 52.037 0.043 0.000 0.804 90 A CB 0.206 19.225 19.000 0.031 0.000 0.834 90 A HN 0.180 nan 8.150 nan 0.000 0.482 91 G N -0.754 108.081 108.800 0.059 0.000 2.437 91 G HA2 0.480 4.455 3.960 0.025 0.000 0.319 91 G HA3 0.480 4.455 3.960 0.025 0.000 0.319 91 G C -0.452 174.345 174.900 -0.173 0.000 1.158 91 G CA -0.205 44.861 45.100 -0.057 0.000 0.899 91 G HN 0.127 nan 8.290 nan 0.000 0.502 92 S N -0.043 115.452 115.700 -0.342 0.000 2.508 92 S HA 0.562 5.047 4.470 0.025 0.000 0.284 92 S C -0.693 173.538 174.600 -0.615 0.000 1.192 92 S CA -0.381 57.644 58.200 -0.291 0.000 1.070 92 S CB 1.004 64.106 63.200 -0.164 0.000 1.004 92 S HN 0.655 nan 8.310 nan 0.000 0.493 93 H N 0.322 119.376 119.070 -0.027 0.000 2.907 93 H HA 0.676 5.247 4.556 0.025 0.000 0.361 93 H C -0.805 174.487 175.328 -0.060 0.000 1.194 93 H CA -0.731 55.254 56.048 -0.106 0.000 1.152 93 H CB 1.247 30.970 29.762 -0.065 0.000 1.867 93 H HN 0.416 nan 8.280 nan 0.000 0.561 94 I N 1.942 122.501 120.570 -0.017 0.000 2.534 94 I HA 0.304 4.489 4.170 0.025 0.000 0.288 94 I C -0.892 175.305 176.117 0.132 0.000 1.077 94 I CA -0.373 60.958 61.300 0.051 0.000 1.051 94 I CB 1.937 39.936 38.000 -0.001 0.000 1.234 94 I HN 0.268 nan 8.210 nan 0.000 0.425 95 I N 5.555 126.278 120.570 0.254 0.000 2.412 95 I HA 0.398 4.583 4.170 0.025 0.000 0.296 95 I C -0.444 175.841 176.117 0.280 0.000 0.987 95 I CA -0.392 61.101 61.300 0.323 0.000 1.180 95 I CB 1.764 40.003 38.000 0.399 0.000 1.340 95 I HN 0.542 nan 8.210 nan 0.000 0.455 96 Q N 5.399 125.364 119.800 0.275 0.000 2.394 96 Q HA 0.630 4.985 4.340 0.025 0.000 0.273 96 Q C -0.997 175.191 176.000 0.313 0.000 1.089 96 Q CA -0.930 55.024 55.803 0.251 0.000 0.812 96 Q CB 3.348 32.201 28.738 0.192 0.000 1.353 96 Q HN 0.457 nan 8.270 nan 0.000 0.438 97 R N 2.059 122.742 120.500 0.305 0.000 2.564 97 R HA 0.576 4.931 4.340 0.025 0.000 0.284 97 R C -1.635 174.744 176.300 0.131 0.000 1.031 97 R CA -0.337 55.944 56.100 0.301 0.000 0.904 97 R CB 1.436 31.998 30.300 0.436 0.000 1.199 97 R HN 0.631 nan 8.270 nan 0.000 0.443 98 M N 4.903 124.562 119.600 0.097 0.000 2.326 98 M HA 0.441 4.936 4.480 0.025 0.000 0.306 98 M C -1.498 174.800 176.300 -0.004 0.000 1.054 98 M CA -0.853 54.350 55.300 -0.160 0.000 0.922 98 M CB 2.049 34.569 32.600 -0.133 0.000 1.632 98 M HN 0.632 nan 8.290 nan 0.000 0.436 99 Y N 0.284 120.477 120.300 -0.178 0.000 2.609 99 Y HA 0.969 5.534 4.550 0.024 0.000 0.336 99 Y C -0.571 175.376 175.900 0.078 0.000 1.129 99 Y CA -0.818 57.290 58.100 0.014 0.000 1.040 99 Y CB 1.504 40.000 38.460 0.060 0.000 1.310 99 Y HN 0.850 nan 8.280 nan 0.000 0.460 100 G N -0.358 108.681 108.800 0.399 0.000 2.327 100 G HA2 0.444 4.419 3.960 0.025 0.000 0.291 100 G HA3 0.444 4.419 3.960 0.025 0.000 0.291 100 G C -1.698 173.390 174.900 0.314 0.000 1.290 100 G CA -0.463 44.837 45.100 0.332 0.000 0.857 100 G HN 1.556 nan 8.290 nan 0.000 0.520 101 c N -0.625 118.119 118.600 0.240 0.000 2.634 101 c HA 0.886 5.471 4.570 0.025 0.000 0.313 101 c C -1.136 173.062 174.090 0.180 0.000 1.198 101 c CA -1.311 55.132 56.329 0.189 0.000 1.605 101 c CB 1.671 44.237 42.510 0.094 0.000 2.196 101 c HN 0.673 nan 8.230 nan 0.000 0.486 102 D N 1.747 122.248 120.400 0.168 0.000 2.192 102 D HA 0.655 5.310 4.640 0.025 0.000 0.246 102 D C -0.529 175.825 176.300 0.089 0.000 1.042 102 D CA -0.003 54.080 54.000 0.139 0.000 0.847 102 D CB 1.837 42.736 40.800 0.166 0.000 1.186 102 D HN 0.580 nan 8.370 nan 0.000 0.461 103 L N 1.047 122.323 121.223 0.089 0.000 2.334 103 L HA 0.578 4.933 4.340 0.025 0.000 0.276 103 L C 1.147 178.050 176.870 0.055 0.000 1.014 103 L CA -0.940 53.941 54.840 0.068 0.000 0.815 103 L CB 1.935 44.045 42.059 0.085 0.000 1.268 103 L HN 0.327 nan 8.230 nan 0.000 0.428 104 G N 1.135 109.955 108.800 0.034 0.000 2.580 104 G HA2 0.301 4.276 3.960 0.025 0.000 0.278 104 G HA3 0.301 4.276 3.960 0.025 0.000 0.278 104 G C -2.018 172.899 174.900 0.028 0.000 1.212 104 G CA -1.039 44.073 45.100 0.019 0.000 0.939 104 G HN 0.471 nan 8.290 nan 0.000 0.513 105 P HA -0.064 nan 4.420 nan 0.000 0.223 105 P C 1.120 178.439 177.300 0.031 0.000 1.144 105 P CA 1.358 64.469 63.100 0.018 0.000 0.783 105 P CB 0.214 31.911 31.700 -0.005 0.000 0.771 106 D N -2.261 118.150 120.400 0.020 0.000 2.346 106 D HA 0.045 4.700 4.640 0.025 0.000 0.206 106 D C 1.436 177.743 176.300 0.012 0.000 1.001 106 D CA 1.048 55.055 54.000 0.012 0.000 0.871 106 D CB -0.335 40.467 40.800 0.002 0.000 0.943 106 D HN 0.227 nan 8.370 nan 0.000 0.518 107 G N 1.627 110.440 108.800 0.022 0.000 2.184 107 G HA2 -0.231 3.744 3.960 0.025 0.000 0.206 107 G HA3 -0.231 3.744 3.960 0.025 0.000 0.206 107 G C 0.287 175.188 174.900 0.002 0.000 0.995 107 G CA 0.003 45.111 45.100 0.013 0.000 0.651 107 G HN 0.655 nan 8.290 nan 0.000 0.511 108 R N 0.103 120.604 120.500 0.002 0.000 2.459 108 R HA 0.722 5.077 4.340 0.025 0.000 0.281 108 R C 0.365 176.666 176.300 0.001 0.000 1.050 108 R CA -0.908 55.189 56.100 -0.006 0.000 1.055 108 R CB 1.277 31.572 30.300 -0.009 0.000 1.045 108 R HN 0.458 nan 8.270 nan 0.000 0.495 109 L N 3.278 124.497 121.223 -0.007 0.000 2.615 109 L HA -0.046 4.309 4.340 0.025 0.000 0.271 109 L C 0.474 177.342 176.870 -0.003 0.000 1.183 109 L CA 0.238 55.076 54.840 -0.003 0.000 0.933 109 L CB 0.457 42.506 42.059 -0.017 0.000 1.199 109 L HN 0.848 nan 8.230 nan 0.000 0.487 110 L N 5.328 126.556 121.223 0.010 0.000 2.145 110 L HA 0.279 4.634 4.340 0.025 0.000 0.201 110 L C 0.915 177.776 176.870 -0.015 0.000 1.075 110 L CA 1.255 56.098 54.840 0.004 0.000 0.773 110 L CB -0.212 41.861 42.059 0.023 0.000 0.936 110 L HN 0.946 nan 8.230 nan 0.000 0.451 111 R N -2.475 118.015 120.500 -0.016 0.000 2.753 111 R HA 0.557 4.912 4.340 0.025 0.000 0.272 111 R C -0.854 175.382 176.300 -0.107 0.000 1.034 111 R CA -0.385 55.662 56.100 -0.089 0.000 0.869 111 R CB 0.163 30.372 30.300 -0.151 0.000 1.264 111 R HN -0.030 nan 8.270 nan 0.000 0.481 112 G N 0.469 109.161 108.800 -0.179 0.000 2.489 112 G HA2 0.665 4.640 3.960 0.025 0.000 0.327 112 G HA3 0.665 4.640 3.960 0.025 0.000 0.327 112 G C -1.167 173.571 174.900 -0.271 0.000 1.189 112 G CA -0.572 44.471 45.100 -0.095 0.000 0.962 112 G HN 0.562 nan 8.290 nan 0.000 0.486 113 H N -0.460 118.664 119.070 0.089 0.000 2.851 113 H HA 0.488 5.059 4.556 0.025 0.000 0.372 113 H C -1.683 173.743 175.328 0.163 0.000 1.158 113 H CA -0.526 55.582 56.048 0.099 0.000 1.159 113 H CB 3.079 32.892 29.762 0.084 0.000 1.757 113 H HN 0.599 nan 8.280 nan 0.000 0.546 114 D N 1.869 122.445 120.400 0.293 0.000 2.296 114 D HA 0.121 4.776 4.640 0.025 0.000 0.224 114 D C -1.329 175.180 176.300 0.348 0.000 1.324 114 D CA -0.323 53.865 54.000 0.313 0.000 0.940 114 D CB 0.863 41.814 40.800 0.251 0.000 1.492 114 D HN 0.486 nan 8.370 nan 0.000 0.531 115 Q N 0.975 120.973 119.800 0.331 0.000 2.394 115 Q HA 0.842 5.197 4.340 0.025 0.000 0.273 115 Q C -0.954 175.260 176.000 0.357 0.000 1.089 115 Q CA -1.194 54.815 55.803 0.344 0.000 0.812 115 Q CB 2.421 31.319 28.738 0.267 0.000 1.353 115 Q HN 0.199 nan 8.270 nan 0.000 0.438 116 S N 0.008 115.948 115.700 0.400 0.000 2.599 116 S HA 0.940 5.425 4.470 0.025 0.000 0.294 116 S C -1.270 173.557 174.600 0.378 0.000 1.094 116 S CA -0.709 57.735 58.200 0.406 0.000 0.931 116 S CB 1.890 65.386 63.200 0.493 0.000 1.093 116 S HN 0.744 nan 8.310 nan 0.000 0.488 117 A N 1.152 124.171 122.820 0.333 0.000 2.556 117 A HA 0.786 5.121 4.320 0.025 0.000 0.294 117 A C -2.226 175.532 177.584 0.290 0.000 1.091 117 A CA -0.527 51.695 52.037 0.308 0.000 0.704 117 A CB 1.291 20.425 19.000 0.224 0.000 1.300 117 A HN 0.763 nan 8.150 nan 0.000 0.406 118 Y N 1.027 121.387 120.300 0.100 0.000 2.338 118 Y HA 0.456 5.021 4.550 0.025 0.000 0.333 118 Y C -0.268 175.648 175.900 0.027 0.000 0.968 118 Y CA -0.895 57.208 58.100 0.006 0.000 1.123 118 Y CB 1.211 39.614 38.460 -0.095 0.000 1.165 118 Y HN 0.875 nan 8.280 nan 0.000 0.452 119 D N 4.415 124.603 120.400 -0.354 0.000 2.837 119 D HA -0.191 4.464 4.640 0.025 0.000 0.230 119 D C 1.184 177.421 176.300 -0.104 0.000 1.152 119 D CA 1.988 55.806 54.000 -0.302 0.000 0.736 119 D CB -1.189 39.337 40.800 -0.456 0.000 1.084 119 D HN 1.307 nan 8.370 nan 0.000 0.429 120 G N -0.808 107.981 108.800 -0.018 0.000 2.179 120 G HA2 -0.355 3.620 3.960 0.025 0.000 0.260 120 G HA3 -0.355 3.620 3.960 0.025 0.000 0.260 120 G C 0.251 175.186 174.900 0.057 0.000 0.977 120 G CA 0.691 45.805 45.100 0.024 0.000 0.641 120 G HN 0.461 nan 8.290 nan 0.000 0.533 121 K N 1.081 121.532 120.400 0.085 0.000 2.244 121 K HA 0.324 4.659 4.320 0.025 0.000 0.260 121 K C -0.402 176.314 176.600 0.194 0.000 0.951 121 K CA -0.929 55.429 56.287 0.119 0.000 0.826 121 K CB 1.231 33.794 32.500 0.105 0.000 1.108 121 K HN 0.158 nan 8.250 nan 0.000 0.433 122 D N 1.763 122.270 120.400 0.178 0.000 2.571 122 D HA -0.138 4.517 4.640 0.025 0.000 0.231 122 D C 0.069 176.542 176.300 0.290 0.000 1.133 122 D CA 1.107 55.237 54.000 0.216 0.000 0.862 122 D CB 0.600 41.497 40.800 0.162 0.000 1.179 122 D HN 0.549 nan 8.370 nan 0.000 0.474 123 Y N 2.508 122.912 120.300 0.173 0.000 2.740 123 Y HA 0.357 4.922 4.550 0.025 0.000 0.257 123 Y C 0.073 176.043 175.900 0.117 0.000 1.064 123 Y CA 0.013 58.210 58.100 0.161 0.000 1.351 123 Y CB 0.735 39.308 38.460 0.188 0.000 1.439 123 Y HN 0.399 nan 8.280 nan 0.000 0.488 124 I N 1.007 121.708 120.570 0.220 0.000 2.722 124 I HA 0.677 4.862 4.170 0.025 0.000 0.295 124 I C -1.797 174.546 176.117 0.376 0.000 1.161 124 I CA -0.991 60.395 61.300 0.143 0.000 1.032 124 I CB 2.012 39.974 38.000 -0.063 0.000 1.244 124 I HN 0.200 nan 8.210 nan 0.000 0.421 125 A N 6.487 129.558 122.820 0.418 0.000 2.422 125 A HA 0.656 4.991 4.320 0.025 0.000 0.302 125 A C -1.637 176.215 177.584 0.447 0.000 1.041 125 A CA -0.536 51.761 52.037 0.433 0.000 0.708 125 A CB 1.670 20.830 19.000 0.267 0.000 1.257 125 A HN 0.653 nan 8.150 nan 0.000 0.414 126 L N 2.261 123.648 121.223 0.272 0.000 2.367 126 L HA 0.288 4.643 4.340 0.025 0.000 0.275 126 L C 0.139 176.920 176.870 -0.149 0.000 1.129 126 L CA -0.023 54.644 54.840 -0.289 0.000 0.839 126 L CB 0.120 41.921 42.059 -0.429 0.000 1.133 126 L HN 0.717 nan 8.230 nan 0.000 0.453 127 N N 2.999 121.571 118.700 -0.213 0.000 2.354 127 N HA -0.026 4.729 4.740 0.025 0.000 0.246 127 N C 0.675 176.103 175.510 -0.138 0.000 1.285 127 N CA -0.061 52.918 53.050 -0.118 0.000 0.925 127 N CB 0.450 38.877 38.487 -0.101 0.000 1.174 127 N HN 0.738 nan 8.380 nan 0.000 0.478 128 E N 0.098 120.236 120.200 -0.103 0.000 2.265 128 E HA -0.208 4.157 4.350 0.025 0.000 0.196 128 E C 0.277 176.807 176.600 -0.118 0.000 0.996 128 E CA 1.130 57.458 56.400 -0.120 0.000 0.832 128 E CB 0.075 29.719 29.700 -0.093 0.000 0.756 128 E HN 0.549 nan 8.360 nan 0.000 0.491 129 D N 0.014 120.347 120.400 -0.111 0.000 2.348 129 D HA -0.171 4.484 4.640 0.025 0.000 0.216 129 D C 1.051 177.276 176.300 -0.125 0.000 0.970 129 D CA 0.439 54.378 54.000 -0.102 0.000 0.889 129 D CB -0.308 40.440 40.800 -0.087 0.000 0.912 129 D HN 0.346 nan 8.370 nan 0.000 0.524 130 L N -0.817 120.303 121.223 -0.171 0.000 4.040 130 L HA -0.248 4.107 4.340 0.025 0.000 0.410 130 L C 0.457 177.194 176.870 -0.221 0.000 1.187 130 L CA 0.618 55.338 54.840 -0.200 0.000 0.956 130 L CB -2.336 39.645 42.059 -0.130 0.000 2.022 130 L HN 0.116 nan 8.230 nan 0.000 0.897 131 S N -2.382 113.174 115.700 -0.239 0.000 2.653 131 S HA 0.165 4.650 4.470 0.025 0.000 0.259 131 S C 0.510 174.964 174.600 -0.244 0.000 1.076 131 S CA 0.370 58.454 58.200 -0.194 0.000 1.051 131 S CB 1.100 64.238 63.200 -0.103 0.000 0.994 131 S HN 0.601 nan 8.310 nan 0.000 0.552 132 S N 0.051 115.567 115.700 -0.307 0.000 2.671 132 S HA 0.814 5.299 4.470 0.025 0.000 0.299 132 S C -1.587 172.771 174.600 -0.403 0.000 1.116 132 S CA -0.873 57.181 58.200 -0.244 0.000 0.912 132 S CB 1.175 64.334 63.200 -0.068 0.000 1.130 132 S HN 0.369 nan 8.310 nan 0.000 0.501 133 W N -0.058 121.276 121.300 0.056 0.000 2.719 133 W HA 0.627 5.302 4.660 0.024 0.000 0.352 133 W C -0.541 175.996 176.519 0.030 0.000 1.085 133 W CA -0.620 56.765 57.345 0.067 0.000 1.187 133 W CB 1.948 31.462 29.460 0.091 0.000 1.417 133 W HN 0.565 nan 8.180 nan 0.000 0.557 134 T N 2.235 116.969 114.554 0.300 0.000 2.864 134 T HA 0.623 4.988 4.350 0.025 0.000 0.310 134 T C -0.452 174.321 174.700 0.121 0.000 1.040 134 T CA -0.461 61.734 62.100 0.157 0.000 0.977 134 T CB 0.586 69.523 68.868 0.116 0.000 0.976 134 T HN 0.496 nan 8.240 nan 0.000 0.459 135 A N 2.112 124.948 122.820 0.027 0.000 2.301 135 A HA 0.806 5.141 4.320 0.025 0.000 0.312 135 A C 1.337 178.867 177.584 -0.090 0.000 1.182 135 A CA -0.468 51.503 52.037 -0.109 0.000 0.826 135 A CB 0.614 19.490 19.000 -0.206 0.000 1.134 135 A HN 0.917 nan 8.150 nan 0.000 0.501 136 A N 2.007 124.761 122.820 -0.111 0.000 1.897 136 A HA 0.244 4.579 4.320 0.025 0.000 0.215 136 A C 0.735 178.301 177.584 -0.029 0.000 1.181 136 A CA 1.889 53.909 52.037 -0.029 0.000 0.620 136 A CB -0.389 18.632 19.000 0.035 0.000 0.821 136 A HN 0.933 nan 8.150 nan 0.000 0.443 137 D N -4.398 115.956 120.400 -0.076 0.000 2.732 137 D HA 0.321 4.976 4.640 0.025 0.000 0.292 137 D C 0.662 176.883 176.300 -0.132 0.000 1.135 137 D CA 0.251 54.225 54.000 -0.044 0.000 1.071 137 D CB -0.073 40.770 40.800 0.072 0.000 1.457 137 D HN -0.016 nan 8.370 nan 0.000 0.547 138 T N -3.268 111.217 114.554 -0.115 0.000 2.977 138 T HA 0.033 4.398 4.350 0.025 0.000 0.271 138 T C 1.700 176.224 174.700 -0.293 0.000 1.105 138 T CA 1.026 63.020 62.100 -0.177 0.000 1.116 138 T CB -0.497 68.291 68.868 -0.133 0.000 0.878 138 T HN 0.526 nan 8.240 nan 0.000 0.509 139 A N 1.752 124.376 122.820 -0.327 0.000 1.874 139 A HA 0.549 4.884 4.320 0.025 0.000 0.214 139 A C 2.777 180.062 177.584 -0.498 0.000 1.189 139 A CA 1.164 52.904 52.037 -0.496 0.000 0.615 139 A CB -1.280 17.280 19.000 -0.732 0.000 0.830 139 A HN 0.648 nan 8.150 nan 0.000 0.443 140 A N -0.653 121.831 122.820 -0.560 0.000 2.019 140 A HA -0.184 4.151 4.320 0.025 0.000 0.219 140 A C 2.020 179.237 177.584 -0.612 0.000 1.164 140 A CA 1.559 53.014 52.037 -0.970 0.000 0.644 140 A CB -0.531 17.759 19.000 -1.184 0.000 0.805 140 A HN 0.654 nan 8.150 nan 0.000 0.449 141 Q N -0.695 118.840 119.800 -0.441 0.000 2.226 141 Q HA -0.105 4.250 4.340 0.025 0.000 0.204 141 Q C 1.694 177.467 176.000 -0.377 0.000 0.975 141 Q CA 0.962 56.563 55.803 -0.338 0.000 0.866 141 Q CB -0.149 28.442 28.738 -0.244 0.000 0.915 141 Q HN 0.634 nan 8.270 nan 0.000 0.440 142 I N -0.174 120.097 120.570 -0.498 0.000 2.406 142 I HA -0.152 4.033 4.170 0.025 0.000 0.249 142 I C 2.012 177.831 176.117 -0.496 0.000 1.122 142 I CA 1.243 62.224 61.300 -0.531 0.000 1.431 142 I CB -1.262 36.224 38.000 -0.857 0.000 1.087 142 I HN 0.132 nan 8.210 nan 0.000 0.424 143 T N 0.607 114.825 114.554 -0.560 0.000 2.788 143 T HA -0.222 4.143 4.350 0.025 0.000 0.268 143 T C 1.865 176.063 174.700 -0.835 0.000 1.044 143 T CA 1.355 63.045 62.100 -0.682 0.000 1.139 143 T CB -0.143 68.311 68.868 -0.690 0.000 0.867 143 T HN 0.368 nan 8.240 nan 0.000 0.454 144 Q N 0.886 120.301 119.800 -0.642 0.000 1.993 144 Q HA -0.137 4.218 4.340 0.025 0.000 0.202 144 Q C 2.498 178.328 176.000 -0.284 0.000 0.984 144 Q CA 1.371 56.870 55.803 -0.508 0.000 0.837 144 Q CB -0.038 28.513 28.738 -0.312 0.000 0.902 144 Q HN 0.451 nan 8.270 nan 0.000 0.423 145 R N 0.411 120.780 120.500 -0.219 0.000 2.103 145 R HA -0.187 4.168 4.340 0.025 0.000 0.242 145 R C 2.467 178.720 176.300 -0.078 0.000 1.142 145 R CA 1.745 57.775 56.100 -0.117 0.000 0.960 145 R CB -0.329 29.896 30.300 -0.124 0.000 0.858 145 R HN 0.219 nan 8.270 nan 0.000 0.439 146 K N 0.023 120.348 120.400 -0.125 0.000 2.057 146 K HA -0.170 4.166 4.320 0.025 0.000 0.207 146 K C 1.625 178.303 176.600 0.130 0.000 1.049 146 K CA 1.332 57.602 56.287 -0.027 0.000 0.931 146 K CB -0.010 32.446 32.500 -0.073 0.000 0.714 146 K HN 0.164 nan 8.250 nan 0.000 0.440 147 W N 1.776 122.954 121.300 -0.203 0.000 2.467 147 W HA 0.005 4.681 4.660 0.026 0.000 0.275 147 W C 1.714 178.200 176.519 -0.056 0.000 1.239 147 W CA 0.532 57.752 57.345 -0.207 0.000 1.266 147 W CB -0.405 28.737 29.460 -0.530 0.000 1.112 147 W HN 0.265 nan 8.180 nan 0.000 0.576 148 E N -0.037 120.265 120.200 0.170 0.000 2.072 148 E HA -0.080 4.285 4.350 0.025 0.000 0.190 148 E C 2.323 179.001 176.600 0.129 0.000 0.982 148 E CA 1.236 57.756 56.400 0.199 0.000 0.803 148 E CB -0.429 29.365 29.700 0.157 0.000 0.755 148 E HN 0.078 nan 8.360 nan 0.000 0.453 149 A N 1.225 124.096 122.820 0.086 0.000 2.019 149 A HA -0.034 4.301 4.320 0.025 0.000 0.219 149 A C 2.149 179.770 177.584 0.062 0.000 1.164 149 A CA 1.513 53.585 52.037 0.059 0.000 0.644 149 A CB -0.254 18.767 19.000 0.035 0.000 0.805 149 A HN 0.247 nan 8.150 nan 0.000 0.449 150 A N -1.724 121.146 122.820 0.083 0.000 2.387 150 A HA 0.389 4.724 4.320 0.025 0.000 0.234 150 A C 0.755 178.369 177.584 0.051 0.000 1.253 150 A CA -0.220 51.851 52.037 0.057 0.000 0.894 150 A CB 0.010 19.041 19.000 0.052 0.000 0.963 150 A HN 0.255 nan 8.150 nan 0.000 0.508 151 R N -1.127 119.424 120.500 0.085 0.000 3.333 151 R HA -0.154 4.201 4.340 0.025 0.000 0.256 151 R C 0.846 177.193 176.300 0.079 0.000 1.010 151 R CA 0.826 56.979 56.100 0.089 0.000 0.680 151 R CB -2.944 27.386 30.300 0.050 0.000 1.102 151 R HN 0.374 nan 8.270 nan 0.000 0.440 152 V N -0.380 119.602 119.914 0.113 0.000 2.358 152 V HA -0.249 3.886 4.120 0.025 0.000 0.246 152 V C 2.591 178.775 176.094 0.151 0.000 1.047 152 V CA 2.239 64.566 62.300 0.045 0.000 1.035 152 V CB -0.468 31.270 31.823 -0.141 0.000 0.658 152 V HN 0.611 nan 8.190 nan 0.000 0.452 153 A N 0.097 123.109 122.820 0.319 0.000 1.917 153 A HA -0.271 4.064 4.320 0.025 0.000 0.219 153 A C 2.088 179.677 177.584 0.008 0.000 1.182 153 A CA 2.129 54.218 52.037 0.087 0.000 0.633 153 A CB -0.545 18.423 19.000 -0.052 0.000 0.819 153 A HN 0.548 nan 8.150 nan 0.000 0.448 154 E N 0.115 120.336 120.200 0.036 0.000 2.118 154 E HA -0.203 4.162 4.350 0.025 0.000 0.195 154 E C 2.197 178.802 176.600 0.008 0.000 0.992 154 E CA 1.725 58.132 56.400 0.013 0.000 0.804 154 E CB -0.312 29.401 29.700 0.021 0.000 0.741 154 E HN 0.811 nan 8.360 nan 0.000 0.458 155 Q N -0.287 119.517 119.800 0.007 0.000 2.137 155 Q HA 0.023 4.378 4.340 0.025 0.000 0.198 155 Q C 2.256 178.267 176.000 0.018 0.000 0.960 155 Q CA 0.725 56.527 55.803 -0.001 0.000 0.847 155 Q CB -0.044 28.672 28.738 -0.038 0.000 0.915 155 Q HN 0.278 nan 8.270 nan 0.000 0.448 156 L N 0.464 121.689 121.223 0.003 0.000 2.017 156 L HA -0.170 4.185 4.340 0.025 0.000 0.208 156 L C 2.697 179.605 176.870 0.064 0.000 1.073 156 L CA 1.244 56.102 54.840 0.031 0.000 0.745 156 L CB -0.494 41.560 42.059 -0.008 0.000 0.894 156 L HN 0.200 nan 8.230 nan 0.000 0.432 157 R N 0.568 121.070 120.500 0.004 0.000 2.091 157 R HA -0.196 4.159 4.340 0.025 0.000 0.238 157 R C 2.303 178.607 176.300 0.007 0.000 1.136 157 R CA 1.543 57.635 56.100 -0.013 0.000 0.959 157 R CB -0.221 30.055 30.300 -0.039 0.000 0.856 157 R HN 0.348 nan 8.270 nan 0.000 0.437 158 A N 0.022 122.860 122.820 0.029 0.000 1.898 158 A HA -0.208 4.127 4.320 0.025 0.000 0.216 158 A C 1.990 179.610 177.584 0.059 0.000 1.181 158 A CA 1.297 53.355 52.037 0.035 0.000 0.620 158 A CB -0.796 18.229 19.000 0.041 0.000 0.819 158 A HN 0.641 nan 8.150 nan 0.000 0.442 159 Y N 0.462 120.761 120.300 -0.002 0.000 2.184 159 Y HA -0.081 4.484 4.550 0.024 0.000 0.290 159 Y C 1.891 177.827 175.900 0.061 0.000 1.129 159 Y CA 1.649 59.764 58.100 0.024 0.000 1.144 159 Y CB -0.408 38.043 38.460 -0.013 0.000 0.995 159 Y HN 0.182 nan 8.280 nan 0.000 0.513 160 L N 0.211 121.339 121.223 -0.158 0.000 2.042 160 L HA -0.215 4.140 4.340 0.025 0.000 0.210 160 L C 2.218 178.995 176.870 -0.154 0.000 1.076 160 L CA 1.990 56.721 54.840 -0.182 0.000 0.749 160 L CB -0.492 41.571 42.059 0.006 0.000 0.893 160 L HN 0.307 nan 8.230 nan 0.000 0.432 161 E N -0.722 119.421 120.200 -0.095 0.000 2.385 161 E HA -0.010 4.355 4.350 0.025 0.000 0.194 161 E C 1.722 178.277 176.600 -0.074 0.000 1.013 161 E CA 0.532 56.890 56.400 -0.070 0.000 0.866 161 E CB 0.163 29.836 29.700 -0.045 0.000 0.832 161 E HN 0.541 nan 8.360 nan 0.000 0.500 162 G N 1.075 109.822 108.800 -0.089 0.000 2.606 162 G HA2 0.014 3.989 3.960 0.025 0.000 0.213 162 G HA3 0.014 3.989 3.960 0.025 0.000 0.213 162 G C 1.272 176.135 174.900 -0.062 0.000 2.020 162 G CA -0.345 44.721 45.100 -0.056 0.000 0.814 162 G HN -0.018 nan 8.290 nan 0.000 0.685 163 L N 0.131 121.346 121.223 -0.013 0.000 2.043 163 L HA -0.196 4.159 4.340 0.025 0.000 0.212 163 L C 3.023 179.938 176.870 0.076 0.000 1.075 163 L CA 1.283 56.206 54.840 0.137 0.000 0.752 163 L CB -0.453 41.814 42.059 0.347 0.000 0.891 163 L HN 0.485 nan 8.230 nan 0.000 0.432 164 c N -0.566 117.816 118.600 -0.364 0.000 2.388 164 c HA -0.180 4.405 4.570 0.025 0.000 0.277 164 c C 2.784 176.870 174.090 -0.006 0.000 1.210 164 c CA 1.248 57.432 56.329 -0.240 0.000 1.743 164 c CB -0.528 41.699 42.510 -0.472 0.000 2.047 164 c HN 0.384 nan 8.230 nan 0.000 0.458 165 V N 0.726 120.603 119.914 -0.060 0.000 2.407 165 V HA -0.192 3.943 4.120 0.025 0.000 0.248 165 V C 2.376 178.433 176.094 -0.061 0.000 1.055 165 V CA 2.327 64.606 62.300 -0.034 0.000 1.049 165 V CB -0.846 30.948 31.823 -0.047 0.000 0.662 165 V HN 0.616 nan 8.190 nan 0.000 0.455 166 E N -1.006 119.146 120.200 -0.080 0.000 2.031 166 E HA -0.259 4.106 4.350 0.025 0.000 0.193 166 E C 2.052 178.466 176.600 -0.310 0.000 0.994 166 E CA 1.894 58.181 56.400 -0.188 0.000 0.800 166 E CB -0.233 29.341 29.700 -0.209 0.000 0.752 166 E HN 0.716 nan 8.360 nan 0.000 0.447 167 W N 0.641 121.813 121.300 -0.213 0.000 2.436 167 W HA -0.077 4.595 4.660 0.021 0.000 0.284 167 W C 2.139 178.211 176.519 -0.745 0.000 1.225 167 W CA 0.115 57.170 57.345 -0.482 0.000 1.271 167 W CB -0.248 29.014 29.460 -0.331 0.000 1.114 167 W HN 0.139 nan 8.180 nan 0.000 0.559 168 L N 1.074 122.227 121.223 -0.118 0.000 2.056 168 L HA -0.089 4.266 4.340 0.025 0.000 0.207 168 L C 2.209 178.998 176.870 -0.136 0.000 1.078 168 L CA 1.879 56.697 54.840 -0.037 0.000 0.749 168 L CB -0.828 41.275 42.059 0.075 0.000 0.901 168 L HN -0.085 nan 8.230 nan 0.000 0.433 169 R N -0.775 119.629 120.500 -0.161 0.000 2.120 169 R HA -0.144 4.211 4.340 0.025 0.000 0.234 169 R C 2.431 178.604 176.300 -0.211 0.000 1.123 169 R CA 1.415 57.413 56.100 -0.171 0.000 0.975 169 R CB -0.399 29.809 30.300 -0.153 0.000 0.866 169 R HN 0.414 nan 8.270 nan 0.000 0.446 170 R N 0.070 120.395 120.500 -0.291 0.000 2.073 170 R HA -0.141 4.214 4.340 0.025 0.000 0.229 170 R C 1.557 177.783 176.300 -0.123 0.000 1.120 170 R CA 1.360 57.297 56.100 -0.271 0.000 0.967 170 R CB -0.112 29.917 30.300 -0.452 0.000 0.862 170 R HN 0.170 nan 8.270 nan 0.000 0.436 171 Y N 1.003 121.222 120.300 -0.135 0.000 2.200 171 Y HA -0.115 4.448 4.550 0.023 0.000 0.290 171 Y C 2.165 177.715 175.900 -0.584 0.000 1.137 171 Y CA 0.695 58.594 58.100 -0.334 0.000 1.163 171 Y CB -0.686 37.538 38.460 -0.395 0.000 0.988 171 Y HN 0.030 nan 8.280 nan 0.000 0.518 172 L N -0.311 120.738 121.223 -0.290 0.000 2.083 172 L HA -0.212 4.143 4.340 0.025 0.000 0.209 172 L C 2.478 179.165 176.870 -0.304 0.000 1.083 172 L CA 1.733 56.345 54.840 -0.379 0.000 0.752 172 L CB -0.346 41.495 42.059 -0.362 0.000 0.899 172 L HN 0.136 nan 8.230 nan 0.000 0.433 173 E N 0.432 120.504 120.200 -0.214 0.000 2.051 173 E HA -0.160 4.205 4.350 0.025 0.000 0.189 173 E C 1.902 178.428 176.600 -0.124 0.000 0.979 173 E CA 1.236 57.546 56.400 -0.149 0.000 0.803 173 E CB -0.061 29.569 29.700 -0.117 0.000 0.761 173 E HN 0.288 nan 8.360 nan 0.000 0.451 174 N N -0.198 118.444 118.700 -0.097 0.000 2.289 174 N HA -0.050 4.706 4.740 0.025 0.000 0.184 174 N C 1.087 176.565 175.510 -0.053 0.000 1.016 174 N CA 1.387 54.430 53.050 -0.012 0.000 0.872 174 N CB -0.193 38.369 38.487 0.124 0.000 0.973 174 N HN 0.267 nan 8.380 nan 0.000 0.433 175 G N 0.637 109.242 108.800 -0.324 0.000 3.899 175 G HA2 0.037 4.012 3.960 0.025 0.000 0.293 175 G HA3 0.037 4.012 3.960 0.025 0.000 0.293 175 G C 1.150 175.846 174.900 -0.339 0.000 1.054 175 G CA -0.302 44.516 45.100 -0.471 0.000 0.846 175 G HN 0.321 nan 8.290 nan 0.000 0.525 176 K N 0.555 120.827 120.400 -0.213 0.000 2.103 176 K HA -0.117 4.218 4.320 0.025 0.000 0.207 176 K C 1.469 178.021 176.600 -0.079 0.000 1.048 176 K CA 1.402 57.600 56.287 -0.147 0.000 0.930 176 K CB -0.159 32.279 32.500 -0.103 0.000 0.716 176 K HN 0.322 nan 8.250 nan 0.000 0.444 177 E N 0.548 120.719 120.200 -0.048 0.000 2.267 177 E HA -0.147 4.218 4.350 0.025 0.000 0.197 177 E C 1.637 178.231 176.600 -0.009 0.000 0.998 177 E CA 1.781 58.174 56.400 -0.011 0.000 0.830 177 E CB -0.007 29.699 29.700 0.009 0.000 0.751 177 E HN 0.769 nan 8.360 nan 0.000 0.491 178 T N -2.310 112.223 114.554 -0.036 0.000 3.098 178 T HA 0.124 4.489 4.350 0.025 0.000 0.246 178 T C 1.958 176.615 174.700 -0.072 0.000 0.983 178 T CA -0.359 61.709 62.100 -0.054 0.000 1.094 178 T CB -0.423 68.430 68.868 -0.025 0.000 1.035 178 T HN -0.017 nan 8.240 nan 0.000 0.456 179 L N 0.865 122.025 121.223 -0.106 0.000 2.191 179 L HA 0.079 4.435 4.340 0.025 0.000 0.212 179 L C 2.159 179.087 176.870 0.097 0.000 1.103 179 L CA 1.252 56.066 54.840 -0.043 0.000 0.769 179 L CB -0.519 41.367 42.059 -0.290 0.000 0.908 179 L HN 0.368 nan 8.230 nan 0.000 0.438 180 Q N -0.250 119.570 119.800 0.033 0.000 2.186 180 Q HA 0.176 4.531 4.340 0.025 0.000 0.241 180 Q C 0.066 176.144 176.000 0.130 0.000 0.849 180 Q CA -0.104 55.765 55.803 0.110 0.000 1.053 180 Q CB 0.726 29.470 28.738 0.009 0.000 1.146 180 Q HN 0.218 nan 8.270 nan 0.000 0.475 181 R N 0.963 121.553 120.500 0.150 0.000 2.409 181 R HA 0.576 4.931 4.340 0.025 0.000 0.313 181 R C -1.347 175.108 176.300 0.257 0.000 0.953 181 R CA -0.236 55.955 56.100 0.151 0.000 0.849 181 R CB 1.136 31.491 30.300 0.092 0.000 1.171 181 R HN 0.085 nan 8.270 nan 0.000 0.458 182 A N 4.102 127.072 122.820 0.249 0.000 2.289 182 A HA 0.305 4.640 4.320 0.025 0.000 0.298 182 A C -0.895 176.882 177.584 0.322 0.000 1.208 182 A CA -0.630 51.606 52.037 0.332 0.000 0.845 182 A CB 0.650 19.779 19.000 0.215 0.000 1.125 182 A HN 0.724 nan 8.150 nan 0.000 0.517 183 D N 4.742 125.385 120.400 0.406 0.000 2.329 183 D HA 0.365 5.020 4.640 0.025 0.000 0.232 183 D C -2.428 174.042 176.300 0.283 0.000 1.088 183 D CA -1.035 53.144 54.000 0.298 0.000 0.835 183 D CB 1.578 42.539 40.800 0.269 0.000 1.078 183 D HN 0.339 nan 8.370 nan 0.000 0.495 184 P HA 0.142 nan 4.420 nan 0.000 0.272 184 P C -2.584 174.759 177.300 0.072 0.000 1.223 184 P CA -1.148 62.037 63.100 0.141 0.000 0.784 184 P CB 0.239 32.022 31.700 0.139 0.000 0.923 185 P HA 0.207 nan 4.420 nan 0.000 0.278 185 P C -0.628 176.741 177.300 0.115 0.000 1.238 185 P CA -0.177 62.974 63.100 0.085 0.000 0.794 185 P CB 0.775 32.374 31.700 -0.168 0.000 0.955 186 K N 1.430 121.939 120.400 0.181 0.000 2.262 186 K HA 0.379 4.714 4.320 0.025 0.000 0.282 186 K C 0.549 177.277 176.600 0.214 0.000 1.066 186 K CA -0.332 56.050 56.287 0.159 0.000 0.901 186 K CB 0.561 33.148 32.500 0.145 0.000 1.089 186 K HN 0.490 nan 8.250 nan 0.000 0.476 187 T N 0.267 114.930 114.554 0.183 0.000 2.918 187 T HA 0.509 4.874 4.350 0.025 0.000 0.286 187 T C -0.505 174.371 174.700 0.294 0.000 1.026 187 T CA -0.851 61.378 62.100 0.214 0.000 1.031 187 T CB 1.398 70.322 68.868 0.093 0.000 1.046 187 T HN 0.808 nan 8.240 nan 0.000 0.479 188 H N -1.099 118.079 119.070 0.181 0.000 2.950 188 H HA 0.582 5.153 4.556 0.025 0.000 0.307 188 H C -2.263 173.242 175.328 0.295 0.000 1.403 188 H CA -0.929 55.230 56.048 0.186 0.000 1.145 188 H CB 0.962 30.804 29.762 0.132 0.000 1.844 188 H HN 0.589 nan 8.280 nan 0.000 0.515 189 V N 2.000 122.083 119.914 0.283 0.000 2.540 189 V HA 0.440 4.575 4.120 0.025 0.000 0.302 189 V C 0.404 176.744 176.094 0.409 0.000 1.035 189 V CA -0.204 62.293 62.300 0.329 0.000 0.873 189 V CB 1.545 33.635 31.823 0.444 0.000 0.992 189 V HN 1.037 nan 8.190 nan 0.000 0.428 190 T N 0.356 115.107 114.554 0.329 0.000 2.952 190 T HA 0.580 4.945 4.350 0.025 0.000 0.286 190 T C -0.708 173.931 174.700 -0.103 0.000 1.024 190 T CA -0.637 61.580 62.100 0.195 0.000 1.029 190 T CB 1.930 70.973 68.868 0.291 0.000 1.094 190 T HN 0.725 nan 8.240 nan 0.000 0.515 191 H N 0.704 119.447 119.070 -0.544 0.000 2.744 191 H HA 0.290 4.861 4.556 0.025 0.000 0.339 191 H C -1.267 173.597 175.328 -0.773 0.000 1.004 191 H CA -0.553 55.023 56.048 -0.787 0.000 1.257 191 H CB 1.033 29.963 29.762 -1.387 0.000 1.552 191 H HN 0.769 nan 8.280 nan 0.000 0.522 192 H N 5.833 124.616 119.070 -0.479 0.000 2.866 192 H HA 0.224 4.795 4.556 0.025 0.000 0.287 192 H C -2.601 172.519 175.328 -0.346 0.000 1.106 192 H CA -1.715 54.169 56.048 -0.275 0.000 1.396 192 H CB 1.620 31.250 29.762 -0.219 0.000 1.469 192 H HN 0.403 nan 8.280 nan 0.000 0.500 193 P HA -0.095 nan 4.420 nan 0.000 0.267 193 P C 1.311 178.551 177.300 -0.099 0.000 1.209 193 P CA 0.121 63.151 63.100 -0.117 0.000 0.763 193 P CB 1.192 32.896 31.700 0.006 0.000 0.816 194 V N 1.394 121.223 119.914 -0.143 0.000 2.581 194 V HA 0.131 4.266 4.120 0.025 0.000 0.240 194 V C 0.722 176.758 176.094 -0.096 0.000 1.054 194 V CA 1.508 63.735 62.300 -0.122 0.000 1.076 194 V CB -0.490 31.236 31.823 -0.161 0.000 0.748 194 V HN 0.583 nan 8.190 nan 0.000 0.474 195 S N -0.985 114.642 115.700 -0.121 0.000 2.840 195 S HA 0.437 4.922 4.470 0.025 0.000 0.307 195 S C 0.199 174.791 174.600 -0.013 0.000 1.180 195 S CA 0.063 58.225 58.200 -0.064 0.000 0.846 195 S CB 1.332 64.473 63.200 -0.099 0.000 1.233 195 S HN 0.172 nan 8.310 nan 0.000 0.548 196 D N 0.842 121.307 120.400 0.108 0.000 2.219 196 D HA -0.022 4.633 4.640 0.025 0.000 0.205 196 D C 1.308 177.710 176.300 0.169 0.000 0.970 196 D CA 1.541 55.620 54.000 0.132 0.000 0.851 196 D CB -0.262 40.618 40.800 0.133 0.000 0.943 196 D HN 0.780 nan 8.370 nan 0.000 0.488 197 H N -1.373 117.690 119.070 -0.011 0.000 2.893 197 H HA 0.415 4.986 4.556 0.025 0.000 0.270 197 H C -0.002 175.308 175.328 -0.029 0.000 1.095 197 H CA -0.165 55.876 56.048 -0.010 0.000 1.186 197 H CB 0.594 30.353 29.762 -0.006 0.000 1.562 197 H HN 0.012 nan 8.280 nan 0.000 0.536 198 E N 0.555 120.533 120.200 -0.370 0.000 2.343 198 E HA 0.754 5.119 4.350 0.025 0.000 0.270 198 E C -1.222 175.214 176.600 -0.273 0.000 0.895 198 E CA -1.163 55.037 56.400 -0.332 0.000 0.767 198 E CB 2.887 32.332 29.700 -0.426 0.000 1.248 198 E HN 0.347 nan 8.360 nan 0.000 0.440 199 A N 1.183 123.808 122.820 -0.325 0.000 2.572 199 A HA 0.599 4.934 4.320 0.025 0.000 0.295 199 A C -0.902 176.360 177.584 -0.535 0.000 1.072 199 A CA -0.660 51.105 52.037 -0.453 0.000 0.691 199 A CB 1.934 20.564 19.000 -0.618 0.000 1.291 199 A HN 0.411 nan 8.150 nan 0.000 0.404 200 T N 2.230 116.472 114.554 -0.520 0.000 2.767 200 T HA 0.539 4.904 4.350 0.025 0.000 0.288 200 T C -0.359 174.036 174.700 -0.508 0.000 0.963 200 T CA 0.050 61.883 62.100 -0.444 0.000 1.019 200 T CB 0.095 68.795 68.868 -0.281 0.000 0.923 200 T HN 0.408 nan 8.240 nan 0.000 0.468 201 L N 3.947 124.845 121.223 -0.541 0.000 2.287 201 L HA 0.582 4.937 4.340 0.025 0.000 0.287 201 L C 0.370 177.151 176.870 -0.148 0.000 1.022 201 L CA -0.734 53.844 54.840 -0.437 0.000 0.814 201 L CB 1.331 42.946 42.059 -0.740 0.000 1.217 201 L HN 0.410 nan 8.230 nan 0.000 0.420 202 R N 2.931 123.480 120.500 0.081 0.000 2.393 202 R HA 0.402 4.757 4.340 0.025 0.000 0.315 202 R C -1.230 175.178 176.300 0.181 0.000 0.952 202 R CA -0.448 55.688 56.100 0.059 0.000 0.842 202 R CB 1.589 31.706 30.300 -0.306 0.000 1.163 202 R HN 0.693 nan 8.270 nan 0.000 0.450 203 c N 6.719 125.459 118.600 0.234 0.000 2.303 203 c HA 0.508 5.093 4.570 0.025 0.000 0.341 203 c C -0.815 173.224 174.090 -0.085 0.000 1.244 203 c CA -0.609 55.731 56.329 0.019 0.000 1.765 203 c CB -0.736 41.567 42.510 -0.345 0.000 2.379 203 c HN 0.859 nan 8.230 nan 0.000 0.530 204 W N 4.059 125.283 121.300 -0.127 0.000 2.512 204 W HA 0.623 5.297 4.660 0.025 0.000 0.335 204 W C -0.028 176.520 176.519 0.049 0.000 1.088 204 W CA -0.443 56.883 57.345 -0.030 0.000 1.236 204 W CB 1.320 30.653 29.460 -0.212 0.000 1.307 204 W HN 0.871 nan 8.180 nan 0.000 0.567 205 A N 3.782 126.858 122.820 0.427 0.000 2.385 205 A HA 0.840 5.175 4.320 0.025 0.000 0.290 205 A C -1.502 176.445 177.584 0.605 0.000 1.094 205 A CA -0.557 51.684 52.037 0.340 0.000 0.729 205 A CB 0.500 19.531 19.000 0.051 0.000 1.194 205 A HN 0.662 nan 8.150 nan 0.000 0.442 206 L N 1.098 122.629 121.223 0.514 0.000 2.350 206 L HA 0.762 5.117 4.340 0.025 0.000 0.260 206 L C 1.225 178.290 176.870 0.324 0.000 1.015 206 L CA -0.358 54.730 54.840 0.414 0.000 0.821 206 L CB 2.056 44.296 42.059 0.302 0.000 1.370 206 L HN 1.272 nan 8.230 nan 0.000 0.416 207 G N 1.320 110.204 108.800 0.139 0.000 2.258 207 G HA2 -0.303 3.672 3.960 0.025 0.000 0.274 207 G HA3 -0.303 3.672 3.960 0.025 0.000 0.274 207 G C -0.263 174.724 174.900 0.144 0.000 1.021 207 G CA 0.732 45.883 45.100 0.085 0.000 0.798 207 G HN 0.519 nan 8.290 nan 0.000 0.507 208 F N -1.582 118.428 119.950 0.100 0.000 2.399 208 F HA 0.849 5.391 4.527 0.025 0.000 0.328 208 F C -0.207 175.757 175.800 0.272 0.000 1.084 208 F CA -2.869 55.150 58.000 0.031 0.000 1.053 208 F CB 1.145 39.935 39.000 -0.350 0.000 1.209 208 F HN 0.146 nan 8.300 nan 0.000 0.502 209 Y N 3.272 123.803 120.300 0.385 0.000 2.442 209 Y HA 0.492 5.058 4.550 0.026 0.000 0.330 209 Y C -2.890 173.310 175.900 0.501 0.000 1.100 209 Y CA -2.527 55.828 58.100 0.425 0.000 1.034 209 Y CB 2.320 40.964 38.460 0.306 0.000 1.285 209 Y HN 0.530 nan 8.280 nan 0.000 0.440 210 P HA 0.172 nan 4.420 nan 0.000 0.286 210 P C -0.106 177.109 177.300 -0.142 0.000 1.293 210 P CA 0.449 63.087 63.100 -0.770 0.000 0.770 210 P CB 0.922 32.251 31.700 -0.618 0.000 1.206 211 A N -1.077 121.444 122.820 -0.499 0.000 2.014 211 A HA -0.094 4.241 4.320 0.025 0.000 0.218 211 A C 1.157 178.725 177.584 -0.027 0.000 1.163 211 A CA 0.962 52.684 52.037 -0.525 0.000 0.652 211 A CB -1.097 17.168 19.000 -1.224 0.000 0.808 211 A HN 0.580 nan 8.150 nan 0.000 0.449 212 E N -0.026 120.131 120.200 -0.072 0.000 2.480 212 E HA 0.379 4.744 4.350 0.025 0.000 0.258 212 E C -0.520 176.109 176.600 0.049 0.000 0.984 212 E CA 0.509 56.883 56.400 -0.045 0.000 0.930 212 E CB 0.004 29.635 29.700 -0.116 0.000 0.936 212 E HN 0.421 nan 8.360 nan 0.000 0.466 213 I N 2.622 123.191 120.570 -0.001 0.000 2.897 213 I HA 0.295 4.480 4.170 0.025 0.000 0.299 213 I C -1.436 174.633 176.117 -0.080 0.000 1.527 213 I CA -0.346 60.923 61.300 -0.051 0.000 0.979 213 I CB 2.191 40.028 38.000 -0.273 0.000 1.360 213 I HN 0.454 nan 8.210 nan 0.000 0.495 214 T N 6.384 120.884 114.554 -0.091 0.000 2.809 214 T HA 0.631 4.996 4.350 0.025 0.000 0.284 214 T C -1.142 173.505 174.700 -0.088 0.000 0.992 214 T CA -0.334 61.722 62.100 -0.074 0.000 0.957 214 T CB 1.355 70.191 68.868 -0.054 0.000 0.942 214 T HN 0.273 nan 8.240 nan 0.000 0.439 215 L N 4.241 125.414 121.223 -0.084 0.000 2.404 215 L HA 0.714 5.069 4.340 0.025 0.000 0.272 215 L C -0.115 176.707 176.870 -0.080 0.000 0.980 215 L CA -0.045 54.733 54.840 -0.104 0.000 0.836 215 L CB 1.725 43.721 42.059 -0.106 0.000 1.238 215 L HN 0.906 nan 8.230 nan 0.000 0.408 216 T N -0.761 113.736 114.554 -0.095 0.000 2.916 216 T HA 0.572 4.937 4.350 0.025 0.000 0.305 216 T C -1.147 173.538 174.700 -0.026 0.000 1.119 216 T CA -0.711 61.373 62.100 -0.026 0.000 1.008 216 T CB 0.968 69.832 68.868 -0.006 0.000 1.129 216 T HN 0.367 nan 8.240 nan 0.000 0.480 217 W N 0.977 122.346 121.300 0.116 0.000 2.520 217 W HA 0.620 5.295 4.660 0.025 0.000 0.323 217 W C 0.226 176.828 176.519 0.137 0.000 1.062 217 W CA -0.544 56.907 57.345 0.176 0.000 1.215 217 W CB 1.865 31.436 29.460 0.186 0.000 1.340 217 W HN 0.635 nan 8.180 nan 0.000 0.516 218 Q N 2.484 122.574 119.800 0.483 0.000 2.394 218 Q HA 0.468 4.823 4.340 0.025 0.000 0.273 218 Q C -0.770 175.309 176.000 0.131 0.000 1.089 218 Q CA -1.239 54.696 55.803 0.220 0.000 0.812 218 Q CB 2.909 31.706 28.738 0.098 0.000 1.353 218 Q HN 0.357 nan 8.270 nan 0.000 0.438 219 R N 2.177 122.625 120.500 -0.088 0.000 2.409 219 R HA 0.159 4.514 4.340 0.025 0.000 0.313 219 R C -1.104 175.079 176.300 -0.195 0.000 0.953 219 R CA -0.088 55.772 56.100 -0.399 0.000 0.849 219 R CB 0.572 30.518 30.300 -0.589 0.000 1.171 219 R HN 0.702 nan 8.270 nan 0.000 0.458 220 D N 3.506 123.822 120.400 -0.141 0.000 2.870 220 D HA -0.178 4.477 4.640 0.025 0.000 0.228 220 D C 0.731 177.019 176.300 -0.020 0.000 1.147 220 D CA 1.778 55.741 54.000 -0.061 0.000 0.757 220 D CB -1.142 39.616 40.800 -0.070 0.000 1.091 220 D HN 1.059 nan 8.370 nan 0.000 0.429 221 G N -0.559 108.245 108.800 0.008 0.000 2.217 221 G HA2 -0.333 3.642 3.960 0.025 0.000 0.246 221 G HA3 -0.333 3.642 3.960 0.025 0.000 0.246 221 G C 0.137 175.021 174.900 -0.026 0.000 0.990 221 G CA 0.517 45.625 45.100 0.013 0.000 0.627 221 G HN 0.546 nan 8.290 nan 0.000 0.522 222 E N 1.293 121.476 120.200 -0.028 0.000 2.277 222 E HA 0.516 4.881 4.350 0.025 0.000 0.274 222 E C -0.574 176.014 176.600 -0.019 0.000 1.022 222 E CA -0.611 55.770 56.400 -0.032 0.000 0.853 222 E CB 0.599 30.278 29.700 -0.034 0.000 1.086 222 E HN 0.177 nan 8.360 nan 0.000 0.397 223 D N 3.027 123.419 120.400 -0.014 0.000 2.210 223 D HA 0.121 4.776 4.640 0.025 0.000 0.249 223 D C -0.346 175.981 176.300 0.046 0.000 1.078 223 D CA -0.265 53.745 54.000 0.016 0.000 0.875 223 D CB 1.362 42.154 40.800 -0.012 0.000 1.175 223 D HN 0.345 nan 8.370 nan 0.000 0.440 224 Q N 1.451 121.313 119.800 0.104 0.000 2.375 224 Q HA 0.113 4.468 4.340 0.025 0.000 0.316 224 Q C 1.120 177.186 176.000 0.109 0.000 0.927 224 Q CA -0.155 55.719 55.803 0.118 0.000 1.029 224 Q CB 0.246 29.098 28.738 0.191 0.000 1.202 224 Q HN 0.431 nan 8.270 nan 0.000 0.431 225 T N 0.645 115.243 114.554 0.073 0.000 2.597 225 T HA -0.260 4.105 4.350 0.025 0.000 0.267 225 T C 1.627 176.355 174.700 0.047 0.000 1.053 225 T CA 1.953 64.086 62.100 0.055 0.000 1.165 225 T CB 0.095 68.980 68.868 0.029 0.000 0.863 225 T HN 0.289 nan 8.240 nan 0.000 0.427 226 Q N 0.902 120.723 119.800 0.036 0.000 2.364 226 Q HA -0.076 4.279 4.340 0.025 0.000 0.207 226 Q C 1.178 177.195 176.000 0.030 0.000 0.970 226 Q CA 1.177 56.996 55.803 0.026 0.000 0.888 226 Q CB -0.136 28.614 28.738 0.019 0.000 0.951 226 Q HN 0.460 nan 8.270 nan 0.000 0.469 227 D N -0.990 119.436 120.400 0.044 0.000 2.398 227 D HA 0.080 4.735 4.640 0.025 0.000 0.210 227 D C -0.449 175.879 176.300 0.045 0.000 1.094 227 D CA 0.188 54.211 54.000 0.038 0.000 0.839 227 D CB 0.600 41.427 40.800 0.044 0.000 0.963 227 D HN 0.050 nan 8.370 nan 0.000 0.506 228 T N 1.028 115.629 114.554 0.079 0.000 2.799 228 T HA 0.168 4.533 4.350 0.025 0.000 0.286 228 T C 0.065 174.820 174.700 0.091 0.000 0.973 228 T CA -0.433 61.740 62.100 0.122 0.000 1.035 228 T CB 2.277 71.267 68.868 0.203 0.000 0.932 228 T HN -0.041 nan 8.240 nan 0.000 0.469 229 E N 3.114 123.382 120.200 0.114 0.000 2.130 229 E HA 0.364 4.729 4.350 0.025 0.000 0.284 229 E C -1.263 175.368 176.600 0.052 0.000 1.018 229 E CA -0.680 55.772 56.400 0.087 0.000 0.817 229 E CB 0.458 30.255 29.700 0.161 0.000 1.078 229 E HN 0.279 nan 8.360 nan 0.000 0.396 230 L N 6.831 128.005 121.223 -0.082 0.000 2.316 230 L HA 0.270 4.625 4.340 0.025 0.000 0.280 230 L C -0.625 176.028 176.870 -0.361 0.000 1.006 230 L CA -0.814 53.917 54.840 -0.181 0.000 0.836 230 L CB 1.471 43.479 42.059 -0.085 0.000 1.221 230 L HN 0.454 nan 8.230 nan 0.000 0.418 231 V N 1.439 120.931 119.914 -0.703 0.000 3.003 231 V HA 0.439 4.574 4.120 0.025 0.000 0.305 231 V C 0.332 176.196 176.094 -0.384 0.000 1.078 231 V CA -0.793 61.096 62.300 -0.685 0.000 1.083 231 V CB 1.100 32.227 31.823 -1.160 0.000 1.039 231 V HN 0.884 nan 8.190 nan 0.000 0.481 232 E N 1.561 121.607 120.200 -0.257 0.000 2.360 232 E HA 0.166 4.531 4.350 0.025 0.000 0.269 232 E C -0.110 176.437 176.600 -0.088 0.000 1.022 232 E CA -0.468 55.849 56.400 -0.138 0.000 0.887 232 E CB 0.678 30.321 29.700 -0.095 0.000 0.990 232 E HN 0.885 nan 8.360 nan 0.000 0.426 233 T N 5.304 119.847 114.554 -0.019 0.000 2.933 233 T HA 0.016 4.381 4.350 0.025 0.000 0.306 233 T C 0.123 174.892 174.700 0.114 0.000 1.045 233 T CA 0.290 62.441 62.100 0.086 0.000 1.143 233 T CB 0.037 68.970 68.868 0.108 0.000 1.003 233 T HN 0.483 nan 8.240 nan 0.000 0.540 234 R N 3.038 123.634 120.500 0.161 0.000 2.750 234 R HA 0.598 4.953 4.340 0.025 0.000 0.281 234 R C -3.269 173.115 176.300 0.140 0.000 0.972 234 R CA -2.511 53.675 56.100 0.143 0.000 0.912 234 R CB 1.564 31.905 30.300 0.069 0.000 1.187 234 R HN 0.284 nan 8.270 nan 0.000 0.464 235 P HA 0.121 nan 4.420 nan 0.000 0.285 235 P C -0.179 176.977 177.300 -0.240 0.000 1.259 235 P CA -0.256 62.627 63.100 -0.362 0.000 0.794 235 P CB 1.842 33.366 31.700 -0.294 0.000 0.940 236 A N 3.052 125.687 122.820 -0.309 0.000 2.072 236 A HA 0.329 4.664 4.320 0.025 0.000 0.216 236 A C 1.617 179.118 177.584 -0.138 0.000 1.156 236 A CA 1.288 53.228 52.037 -0.161 0.000 0.701 236 A CB -1.152 17.763 19.000 -0.141 0.000 0.816 236 A HN 0.689 nan 8.150 nan 0.000 0.458 237 G N -0.110 108.578 108.800 -0.188 0.000 2.184 237 G HA2 -0.203 3.772 3.960 0.025 0.000 0.206 237 G HA3 -0.203 3.772 3.960 0.025 0.000 0.206 237 G C 0.019 174.851 174.900 -0.113 0.000 0.995 237 G CA 0.653 45.676 45.100 -0.129 0.000 0.651 237 G HN 0.868 nan 8.290 nan 0.000 0.511 238 D N -0.620 119.702 120.400 -0.130 0.000 2.696 238 D HA 0.347 5.002 4.640 0.025 0.000 0.269 238 D C 1.122 177.363 176.300 -0.098 0.000 1.319 238 D CA 0.249 54.194 54.000 -0.092 0.000 0.826 238 D CB -0.121 40.639 40.800 -0.067 0.000 1.086 238 D HN 0.919 nan 8.370 nan 0.000 0.481 239 R N -0.926 119.492 120.500 -0.138 0.000 3.415 239 R HA -0.223 4.132 4.340 0.025 0.000 0.433 239 R C -0.580 175.660 176.300 -0.099 0.000 0.524 239 R CA 1.700 57.747 56.100 -0.089 0.000 1.484 239 R CB -2.675 27.588 30.300 -0.061 0.000 2.053 239 R HN 0.383 nan 8.270 nan 0.000 0.346 240 T N -1.271 113.170 114.554 -0.188 0.000 2.881 240 T HA 0.697 5.062 4.350 0.025 0.000 0.278 240 T C 0.053 174.391 174.700 -0.603 0.000 0.982 240 T CA -0.522 61.480 62.100 -0.164 0.000 0.989 240 T CB 1.013 69.846 68.868 -0.059 0.000 1.058 240 T HN 0.184 nan 8.240 nan 0.000 0.529 241 F N -0.222 119.450 119.950 -0.464 0.000 2.618 241 F HA 0.616 5.157 4.527 0.025 0.000 0.332 241 F C 0.446 175.712 175.800 -0.890 0.000 1.061 241 F CA -1.000 56.625 58.000 -0.626 0.000 0.974 241 F CB 2.162 40.790 39.000 -0.621 0.000 1.310 241 F HN 0.595 nan 8.300 nan 0.000 0.491 242 Q N 0.817 120.515 119.800 -0.170 0.000 2.423 242 Q HA 0.665 5.020 4.340 0.025 0.000 0.278 242 Q C -1.430 174.785 176.000 0.358 0.000 1.097 242 Q CA -1.310 54.599 55.803 0.177 0.000 0.809 242 Q CB 3.770 32.656 28.738 0.247 0.000 1.391 242 Q HN 0.526 nan 8.270 nan 0.000 0.428 243 K N 1.439 122.125 120.400 0.476 0.000 2.578 243 K HA 0.464 4.799 4.320 0.025 0.000 0.269 243 K C -2.054 174.659 176.600 0.189 0.000 0.941 243 K CA -0.583 55.845 56.287 0.235 0.000 0.847 243 K CB 1.949 34.602 32.500 0.255 0.000 1.397 243 K HN 0.792 nan 8.250 nan 0.000 0.422 244 W N 1.025 122.240 121.300 -0.141 0.000 3.167 244 W HA 0.803 5.478 4.660 0.025 0.000 0.324 244 W C -1.948 174.435 176.519 -0.226 0.000 1.230 244 W CA -1.061 56.073 57.345 -0.351 0.000 1.184 244 W CB 1.333 30.218 29.460 -0.957 0.000 1.414 244 W HN 0.677 nan 8.180 nan 0.000 0.551 245 A N 1.516 124.533 122.820 0.328 0.000 2.393 245 A HA 0.908 5.243 4.320 0.025 0.000 0.306 245 A C -1.301 176.645 177.584 0.604 0.000 1.050 245 A CA -0.522 51.740 52.037 0.374 0.000 0.724 245 A CB 1.411 20.522 19.000 0.184 0.000 1.248 245 A HN 1.305 nan 8.150 nan 0.000 0.424 246 A N 0.809 123.943 122.820 0.522 0.000 2.454 246 A HA 0.869 5.204 4.320 0.025 0.000 0.302 246 A C -1.171 176.412 177.584 -0.001 0.000 1.079 246 A CA -0.649 51.533 52.037 0.242 0.000 0.731 246 A CB 1.757 20.808 19.000 0.086 0.000 1.299 246 A HN 2.110 nan 8.150 nan 0.000 0.413 247 V N 1.987 121.682 119.914 -0.364 0.000 2.851 247 V HA 0.565 4.700 4.120 0.025 0.000 0.307 247 V C -1.193 174.599 176.094 -0.503 0.000 1.129 247 V CA -0.456 61.585 62.300 -0.432 0.000 0.932 247 V CB 2.146 33.589 31.823 -0.633 0.000 1.024 247 V HN 0.874 nan 8.190 nan 0.000 0.426 248 V N 6.955 126.659 119.914 -0.350 0.000 2.432 248 V HA 0.631 4.766 4.120 0.025 0.000 0.275 248 V C 0.151 176.011 176.094 -0.389 0.000 1.043 248 V CA 0.076 62.164 62.300 -0.353 0.000 0.925 248 V CB 1.351 33.034 31.823 -0.233 0.000 0.985 248 V HN 0.956 nan 8.190 nan 0.000 0.466 249 V N 3.501 123.132 119.914 -0.471 0.000 3.074 249 V HA 0.778 4.913 4.120 0.025 0.000 0.314 249 V C -2.935 173.024 176.094 -0.225 0.000 1.117 249 V CA -2.987 59.059 62.300 -0.424 0.000 1.014 249 V CB 2.289 33.603 31.823 -0.848 0.000 1.057 249 V HN 0.649 nan 8.190 nan 0.000 0.438 250 P HA 0.308 nan 4.420 nan 0.000 0.276 250 P C -0.308 176.994 177.300 0.003 0.000 1.235 250 P CA 0.245 63.339 63.100 -0.010 0.000 0.772 250 P CB 0.703 32.443 31.700 0.065 0.000 0.871 251 S N 2.400 118.105 115.700 0.009 0.000 2.546 251 S HA 0.304 4.789 4.470 0.025 0.000 0.290 251 S C 1.610 176.263 174.600 0.089 0.000 1.290 251 S CA 1.098 59.328 58.200 0.050 0.000 1.069 251 S CB -0.432 62.805 63.200 0.061 0.000 0.846 251 S HN 0.908 nan 8.310 nan 0.000 0.495 252 G N 2.910 111.783 108.800 0.122 0.000 2.258 252 G HA2 -0.234 3.741 3.960 0.025 0.000 0.233 252 G HA3 -0.234 3.741 3.960 0.025 0.000 0.233 252 G C 0.375 175.359 174.900 0.141 0.000 1.006 252 G CA 0.179 45.355 45.100 0.126 0.000 0.620 252 G HN 0.660 nan 8.290 nan 0.000 0.511 253 E N 0.474 120.764 120.200 0.150 0.000 2.463 253 E HA 0.250 4.615 4.350 0.025 0.000 0.193 253 E C 1.623 178.396 176.600 0.288 0.000 1.041 253 E CA 0.156 56.673 56.400 0.195 0.000 0.879 253 E CB 0.128 29.951 29.700 0.205 0.000 0.997 253 E HN 0.592 nan 8.360 nan 0.000 0.478 254 E N 0.776 121.127 120.200 0.252 0.000 2.209 254 E HA -0.197 4.168 4.350 0.025 0.000 0.196 254 E C 1.576 178.406 176.600 0.383 0.000 0.993 254 E CA 0.850 57.428 56.400 0.295 0.000 0.819 254 E CB 0.071 30.011 29.700 0.400 0.000 0.745 254 E HN 0.097 nan 8.360 nan 0.000 0.477 255 Q N -0.108 119.873 119.800 0.301 0.000 2.472 255 Q HA 0.026 4.381 4.340 0.025 0.000 0.208 255 Q C 1.247 177.376 176.000 0.216 0.000 0.958 255 Q CA 0.624 56.571 55.803 0.239 0.000 0.932 255 Q CB 0.169 28.999 28.738 0.152 0.000 1.007 255 Q HN 0.291 nan 8.270 nan 0.000 0.508 256 R N -0.976 119.663 120.500 0.231 0.000 2.310 256 R HA 0.076 4.431 4.340 0.025 0.000 0.202 256 R C -0.247 176.065 176.300 0.019 0.000 0.933 256 R CA 0.082 56.236 56.100 0.090 0.000 1.054 256 R CB 0.432 30.732 30.300 -0.000 0.000 0.985 256 R HN 0.089 nan 8.270 nan 0.000 0.489 257 Y N 0.425 120.830 120.300 0.173 0.000 2.341 257 Y HA 0.246 4.811 4.550 0.025 0.000 0.337 257 Y C 0.477 176.647 175.900 0.451 0.000 1.014 257 Y CA -0.787 57.474 58.100 0.268 0.000 1.111 257 Y CB 1.863 40.382 38.460 0.099 0.000 1.194 257 Y HN -0.122 nan 8.280 nan 0.000 0.462 258 T N -0.594 114.338 114.554 0.630 0.000 2.893 258 T HA 0.470 4.835 4.350 0.025 0.000 0.293 258 T C -0.952 173.908 174.700 0.266 0.000 1.027 258 T CA -0.848 61.496 62.100 0.407 0.000 0.988 258 T CB 1.154 70.146 68.868 0.206 0.000 1.043 258 T HN 0.756 nan 8.240 nan 0.000 0.461 259 c N 3.476 121.912 118.600 -0.273 0.000 2.341 259 c HA 0.737 5.322 4.570 0.025 0.000 0.338 259 c C -0.812 173.025 174.090 -0.422 0.000 1.257 259 c CA -0.239 55.705 56.329 -0.642 0.000 1.883 259 c CB -1.078 40.778 42.510 -1.090 0.000 2.334 259 c HN 1.032 nan 8.230 nan 0.000 0.524 260 H N 2.980 121.896 119.070 -0.257 0.000 2.505 260 H HA 0.598 5.169 4.556 0.025 0.000 0.338 260 H C -0.525 174.713 175.328 -0.150 0.000 1.057 260 H CA -0.373 55.588 56.048 -0.145 0.000 1.202 260 H CB 1.560 31.272 29.762 -0.083 0.000 1.466 260 H HN 0.493 nan 8.280 nan 0.000 0.499 261 V N 3.891 123.780 119.914 -0.042 0.000 2.448 261 V HA 0.348 4.483 4.120 0.025 0.000 0.295 261 V C -0.370 175.705 176.094 -0.032 0.000 1.025 261 V CA -0.819 61.441 62.300 -0.067 0.000 0.859 261 V CB 1.486 33.251 31.823 -0.096 0.000 0.988 261 V HN 0.744 nan 8.190 nan 0.000 0.431 262 Q N 3.143 122.921 119.800 -0.037 0.000 2.330 262 Q HA 0.683 5.038 4.340 0.025 0.000 0.269 262 Q C -1.260 174.739 176.000 -0.000 0.000 1.022 262 Q CA -0.662 55.130 55.803 -0.018 0.000 0.796 262 Q CB 2.671 31.392 28.738 -0.028 0.000 1.271 262 Q HN 0.875 nan 8.270 nan 0.000 0.450 263 H N 0.077 119.091 119.070 -0.094 0.000 3.038 263 H HA 0.066 4.637 4.556 0.025 0.000 0.362 263 H C 0.113 175.414 175.328 -0.044 0.000 1.167 263 H CA -0.374 55.615 56.048 -0.099 0.000 1.197 263 H CB 1.638 31.317 29.762 -0.139 0.000 1.840 263 H HN 0.749 nan 8.280 nan 0.000 0.540 264 E N 2.504 122.299 120.200 -0.675 0.000 2.147 264 E HA -0.162 4.203 4.350 0.025 0.000 0.199 264 E C 1.456 177.977 176.600 -0.130 0.000 1.005 264 E CA 1.587 57.767 56.400 -0.367 0.000 0.810 264 E CB -0.317 29.144 29.700 -0.399 0.000 0.736 264 E HN 0.839 nan 8.360 nan 0.000 0.460 265 G N 0.362 109.191 108.800 0.048 0.000 2.776 265 G HA2 0.008 3.983 3.960 0.025 0.000 0.209 265 G HA3 0.008 3.983 3.960 0.025 0.000 0.209 265 G C 0.492 175.500 174.900 0.179 0.000 1.145 265 G CA -0.102 45.153 45.100 0.257 0.000 0.791 265 G HN 0.079 nan 8.290 nan 0.000 0.530 266 L N 1.444 122.745 121.223 0.130 0.000 2.280 266 L HA 0.281 4.636 4.340 0.025 0.000 0.287 266 L C -0.952 175.943 176.870 0.041 0.000 1.023 266 L CA -1.889 53.000 54.840 0.081 0.000 0.819 266 L CB 2.141 44.244 42.059 0.073 0.000 1.212 266 L HN -0.069 nan 8.230 nan 0.000 0.420 267 P HA -0.118 nan 4.420 nan 0.000 0.219 267 P C -0.217 177.092 177.300 0.016 0.000 1.146 267 P CA 1.221 64.335 63.100 0.023 0.000 0.808 267 P CB 0.413 32.128 31.700 0.025 0.000 0.779 268 K N -0.574 119.837 120.400 0.018 0.000 2.525 268 K HA 0.449 4.784 4.320 0.025 0.000 0.254 268 K C -2.891 173.718 176.600 0.014 0.000 0.934 268 K CA -2.303 53.993 56.287 0.014 0.000 0.802 268 K CB 1.914 34.422 32.500 0.013 0.000 1.295 268 K HN -0.249 nan 8.250 nan 0.000 0.433 269 P HA -0.017 nan 4.420 nan 0.000 0.267 269 P C -0.841 176.462 177.300 0.004 0.000 1.201 269 P CA 0.125 63.234 63.100 0.015 0.000 0.775 269 P CB 0.502 32.220 31.700 0.030 0.000 0.854 270 L N 1.666 122.879 121.223 -0.016 0.000 2.331 270 L HA 0.484 4.840 4.340 0.025 0.000 0.275 270 L C 0.293 177.087 176.870 -0.127 0.000 1.022 270 L CA -0.320 54.491 54.840 -0.049 0.000 0.812 270 L CB 1.695 43.729 42.059 -0.042 0.000 1.257 270 L HN 0.271 nan 8.230 nan 0.000 0.435 271 T N 3.270 117.724 114.554 -0.166 0.000 2.840 271 T HA 0.655 5.020 4.350 0.025 0.000 0.287 271 T C -0.614 173.966 174.700 -0.200 0.000 0.991 271 T CA -0.400 61.502 62.100 -0.330 0.000 0.964 271 T CB 1.322 70.006 68.868 -0.307 0.000 0.954 271 T HN 0.115 nan 8.240 nan 0.000 0.438 272 L N 3.429 124.523 121.223 -0.216 0.000 2.323 272 L HA 0.792 5.147 4.340 0.025 0.000 0.265 272 L C 0.082 176.958 176.870 0.009 0.000 1.012 272 L CA -0.831 53.962 54.840 -0.079 0.000 0.820 272 L CB 1.839 43.861 42.059 -0.062 0.000 1.334 272 L HN 0.619 nan 8.230 nan 0.000 0.427 273 R N -0.234 120.344 120.500 0.129 0.000 2.739 273 R HA 0.422 4.777 4.340 0.025 0.000 0.271 273 R C -1.806 174.697 176.300 0.338 0.000 1.010 273 R CA -0.879 55.388 56.100 0.278 0.000 0.897 273 R CB 1.030 31.456 30.300 0.209 0.000 1.236 273 R HN 0.495 nan 8.270 nan 0.000 0.466 274 W N 2.657 124.099 121.300 0.237 0.000 2.251 274 W HA 0.136 4.811 4.660 0.025 0.000 0.327 274 W C -0.752 175.835 176.519 0.113 0.000 1.361 274 W CA -0.098 57.358 57.345 0.186 0.000 1.234 274 W CB 0.699 30.276 29.460 0.196 0.000 1.212 274 W HN 0.576 nan 8.180 nan 0.000 0.557 275 E N 7.430 127.425 120.200 -0.341 0.000 2.173 275 E HA 0.196 4.561 4.350 0.025 0.000 0.249 275 E C -1.770 174.336 176.600 -0.823 0.000 0.923 275 E CA -1.634 54.482 56.400 -0.472 0.000 0.754 275 E CB 0.483 30.082 29.700 -0.168 0.000 1.177 275 E HN 0.270 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.427 63.100 -1.122 0.000 0.800 276 P CB 0.000 31.041 31.700 -1.098 0.000 0.726