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 2fgl_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQPFAWQVAS LADRYEESFD IGAAVEPHQL NGRQGKVLKH HYNSIVAENA DATA SEQUENCE MKPISLQPEE GVFTWDGADA IVEFARKNNM NLRFHTLVWH NQVPDWFFLD DATA SEQUENCE EEGNPMVEET NEAKRQANKE LLLERLETHI KTVVERYKDD VTAWDVVNEV DATA SEQUENCE VDDGTPNERG LRESVWYQIT GDEYIRVAFE TARKYAGEDA KLFINDYNTE DATA SEQUENCE VTPKRDHLYN LVQDLLADGV PIDGVGHQAH IQIDWPTIDE IRTSMEMFAG DATA SEQUENCE LGLDNQVTEL DVSLYGWPPR PAFPTYDAIP QERFQAQADR YNQLFELYEE DATA SEQUENCE LDADLSSVTF WGIADNHTWL DDRAREYNDG VGKDAPFVFD PNYRVKPAFW DATA SEQUENCE RIID 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.042 176.094 -0.087 0.000 1.182 1 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 1 V CB 0.000 31.770 31.823 -0.088 0.000 1.184 2 Q N 5.370 125.120 119.800 -0.083 0.000 2.394 2 Q HA 0.471 4.720 4.340 -0.152 0.000 0.248 2 Q C -2.193 173.684 176.000 -0.205 0.000 0.992 2 Q CA -1.397 54.378 55.803 -0.047 0.000 0.888 2 Q CB 1.707 30.447 28.738 0.004 0.000 1.257 2 Q HN 0.751 nan 8.270 nan 0.000 0.462 3 P HA 0.085 nan 4.420 nan 0.000 0.273 3 P C -0.513 176.498 177.300 -0.481 0.000 1.250 3 P CA -0.086 62.833 63.100 -0.303 0.000 0.793 3 P CB 0.439 32.090 31.700 -0.082 0.000 1.011 4 F N -0.449 119.219 119.950 -0.471 0.000 2.406 4 F HA 0.218 4.653 4.527 -0.152 0.000 0.327 4 F C 2.094 177.319 175.800 -0.958 0.000 1.153 4 F CA -0.397 57.053 58.000 -0.917 0.000 1.218 4 F CB 0.221 38.237 39.000 -1.641 0.000 1.215 4 F HN 0.339 nan 8.300 nan 0.000 0.570 5 A N 2.251 124.603 122.820 -0.780 0.000 1.940 5 A HA -0.212 4.017 4.320 -0.152 0.000 0.219 5 A C 1.620 179.008 177.584 -0.327 0.000 1.176 5 A CA 1.680 53.340 52.037 -0.629 0.000 0.631 5 A CB -1.197 17.171 19.000 -1.053 0.000 0.814 5 A HN 0.977 nan 8.150 nan 0.000 0.446 6 W N -0.674 120.479 121.300 -0.244 0.000 3.077 6 W HA 0.229 4.795 4.660 -0.156 0.000 0.245 6 W C 1.207 177.382 176.519 -0.574 0.000 1.316 6 W CA 0.646 57.629 57.345 -0.603 0.000 1.537 6 W CB -0.410 28.761 29.460 -0.483 0.000 1.131 6 W HN 0.345 nan 8.180 nan 0.000 0.695 7 Q N 0.926 120.544 119.800 -0.303 0.000 2.247 7 Q HA 0.113 4.362 4.340 -0.152 0.000 0.211 7 Q C 0.706 176.715 176.000 0.016 0.000 0.861 7 Q CA 0.083 55.836 55.803 -0.084 0.000 0.949 7 Q CB 0.674 29.380 28.738 -0.054 0.000 1.115 7 Q HN 0.292 nan 8.270 nan 0.000 0.507 8 V N -2.910 117.016 119.914 0.020 0.000 3.193 8 V HA 0.801 4.830 4.120 -0.152 0.000 0.320 8 V C 0.054 176.362 176.094 0.357 0.000 1.112 8 V CA -1.316 61.080 62.300 0.160 0.000 1.026 8 V CB 1.077 32.810 31.823 -0.150 0.000 1.128 8 V HN 0.042 nan 8.190 nan 0.000 0.452 9 A N 1.423 124.497 122.820 0.424 0.000 2.540 9 A HA 0.397 4.626 4.320 -0.152 0.000 0.239 9 A C 0.749 178.545 177.584 0.352 0.000 1.061 9 A CA 0.788 53.024 52.037 0.332 0.000 0.758 9 A CB -0.256 18.910 19.000 0.277 0.000 0.991 9 A HN 1.583 nan 8.150 nan 0.000 0.502 10 S N 2.156 117.864 115.700 0.013 0.000 2.516 10 S HA 0.173 4.552 4.470 -0.152 0.000 0.282 10 S C 1.246 175.955 174.600 0.180 0.000 1.286 10 S CA -0.467 57.664 58.200 -0.114 0.000 1.066 10 S CB -0.289 62.691 63.200 -0.367 0.000 0.884 10 S HN 0.552 nan 8.310 nan 0.000 0.491 11 L N 5.060 126.553 121.223 0.450 0.000 2.017 11 L HA -0.100 4.149 4.340 -0.152 0.000 0.208 11 L C 2.892 179.916 176.870 0.257 0.000 1.073 11 L CA 1.619 56.647 54.840 0.313 0.000 0.745 11 L CB -0.917 41.294 42.059 0.254 0.000 0.894 11 L HN 0.870 nan 8.230 nan 0.000 0.432 12 A N -0.116 122.806 122.820 0.170 0.000 1.908 12 A HA -0.252 3.976 4.320 -0.152 0.000 0.218 12 A C 1.926 179.565 177.584 0.093 0.000 1.181 12 A CA 2.149 54.277 52.037 0.151 0.000 0.627 12 A CB -0.531 18.530 19.000 0.103 0.000 0.818 12 A HN 0.383 nan 8.150 nan 0.000 0.445 13 D N -0.867 119.549 120.400 0.026 0.000 2.117 13 D HA -0.126 4.423 4.640 -0.152 0.000 0.198 13 D C 2.080 178.348 176.300 -0.054 0.000 0.982 13 D CA 1.512 55.502 54.000 -0.017 0.000 0.828 13 D CB -0.343 40.430 40.800 -0.044 0.000 0.967 13 D HN 0.416 nan 8.370 nan 0.000 0.464 14 R N 0.019 120.466 120.500 -0.089 0.000 2.159 14 R HA -0.153 4.095 4.340 -0.152 0.000 0.237 14 R C 0.932 176.941 176.300 -0.484 0.000 1.131 14 R CA 1.311 57.242 56.100 -0.283 0.000 0.982 14 R CB -0.524 29.555 30.300 -0.369 0.000 0.868 14 R HN 0.247 nan 8.270 nan 0.000 0.453 15 Y N 0.417 120.686 120.300 -0.051 0.000 2.612 15 Y HA 0.197 4.657 4.550 -0.150 0.000 0.250 15 Y C 1.140 176.913 175.900 -0.211 0.000 1.175 15 Y CA -0.067 57.922 58.100 -0.185 0.000 1.205 15 Y CB 0.170 38.504 38.460 -0.210 0.000 1.201 15 Y HN 0.321 nan 8.280 nan 0.000 0.532 16 E N 0.059 120.251 120.200 -0.014 0.000 2.273 16 E HA -0.210 4.049 4.350 -0.152 0.000 0.198 16 E C 0.753 177.335 176.600 -0.030 0.000 1.002 16 E CA 1.495 57.892 56.400 -0.006 0.000 0.828 16 E CB 0.012 29.711 29.700 -0.002 0.000 0.747 16 E HN 0.345 nan 8.360 nan 0.000 0.491 17 E N 0.254 120.416 120.200 -0.063 0.000 2.474 17 E HA 0.094 4.353 4.350 -0.152 0.000 0.194 17 E C 1.254 177.811 176.600 -0.073 0.000 1.041 17 E CA 0.263 56.633 56.400 -0.050 0.000 0.874 17 E CB 0.762 30.436 29.700 -0.043 0.000 0.914 17 E HN 0.242 nan 8.360 nan 0.000 0.498 18 S N -0.266 115.317 115.700 -0.195 0.000 2.691 18 S HA 0.240 4.618 4.470 -0.152 0.000 0.241 18 S C 0.102 174.575 174.600 -0.211 0.000 1.077 18 S CA 0.112 58.124 58.200 -0.313 0.000 0.900 18 S CB 0.504 63.276 63.200 -0.713 0.000 0.805 18 S HN 0.249 nan 8.310 nan 0.000 0.529 19 F N -0.155 119.867 119.950 0.120 0.000 2.878 19 F HA 0.501 4.935 4.527 -0.154 0.000 0.322 19 F C -1.806 174.046 175.800 0.087 0.000 1.154 19 F CA -1.794 56.244 58.000 0.063 0.000 0.896 19 F CB -0.074 38.916 39.000 -0.017 0.000 1.313 19 F HN -0.266 nan 8.300 nan 0.000 0.451 20 D N 1.630 122.233 120.400 0.339 0.000 2.361 20 D HA 0.383 4.931 4.640 -0.152 0.000 0.239 20 D C -0.208 176.296 176.300 0.339 0.000 1.200 20 D CA 0.292 54.450 54.000 0.263 0.000 0.915 20 D CB 1.001 41.903 40.800 0.169 0.000 1.170 20 D HN 0.376 nan 8.370 nan 0.000 0.444 21 I N 1.142 121.904 120.570 0.321 0.000 2.411 21 I HA 0.384 4.462 4.170 -0.152 0.000 0.284 21 I C 0.724 177.125 176.117 0.474 0.000 1.012 21 I CA -0.335 61.197 61.300 0.387 0.000 1.119 21 I CB 0.861 39.086 38.000 0.375 0.000 1.261 21 I HN 0.259 nan 8.210 nan 0.000 0.448 22 G N 4.166 113.227 108.800 0.435 0.000 2.788 22 G HA2 0.897 4.766 3.960 -0.152 0.000 0.293 22 G HA3 0.897 4.766 3.960 -0.152 0.000 0.293 22 G C -1.503 173.590 174.900 0.323 0.000 1.305 22 G CA -0.644 44.678 45.100 0.370 0.000 1.005 22 G HN 0.710 nan 8.290 nan 0.000 0.496 23 A N -1.271 121.529 122.820 -0.033 0.000 2.549 23 A HA 0.848 5.077 4.320 -0.152 0.000 0.297 23 A C -0.283 177.149 177.584 -0.254 0.000 1.061 23 A CA -0.007 51.902 52.037 -0.214 0.000 0.690 23 A CB 1.358 19.902 19.000 -0.759 0.000 1.287 23 A HN 2.045 nan 8.150 nan 0.000 0.402 24 A N 0.741 123.372 122.820 -0.315 0.000 2.328 24 A HA 0.680 4.909 4.320 -0.152 0.000 0.284 24 A C 0.235 177.519 177.584 -0.501 0.000 1.160 24 A CA 0.196 51.905 52.037 -0.546 0.000 0.818 24 A CB 0.016 18.312 19.000 -1.173 0.000 1.087 24 A HN 2.267 nan 8.150 nan 0.000 0.504 25 V N -0.393 119.247 119.914 -0.455 0.000 3.102 25 V HA 0.784 4.813 4.120 -0.152 0.000 0.312 25 V C -0.705 175.150 176.094 -0.397 0.000 1.135 25 V CA -0.946 61.093 62.300 -0.435 0.000 1.022 25 V CB 2.031 33.591 31.823 -0.438 0.000 1.056 25 V HN 0.799 nan 8.190 nan 0.000 0.436 26 E N 1.943 121.864 120.200 -0.464 0.000 2.207 26 E HA 0.452 4.710 4.350 -0.152 0.000 0.270 26 E C -2.230 174.108 176.600 -0.437 0.000 0.927 26 E CA -1.972 54.182 56.400 -0.410 0.000 0.799 26 E CB 2.285 31.681 29.700 -0.506 0.000 1.172 26 E HN 0.509 nan 8.360 nan 0.000 0.404 27 P HA -0.192 nan 4.420 nan 0.000 0.217 27 P C 0.779 177.973 177.300 -0.177 0.000 1.148 27 P CA 1.596 64.592 63.100 -0.175 0.000 0.834 27 P CB 0.005 31.677 31.700 -0.046 0.000 0.783 28 H N -1.925 117.068 119.070 -0.129 0.000 2.547 28 H HA 0.135 4.605 4.556 -0.143 0.000 0.266 28 H C 1.014 176.244 175.328 -0.162 0.000 0.988 28 H CA 0.405 56.382 56.048 -0.118 0.000 1.147 28 H CB -0.999 28.715 29.762 -0.080 0.000 1.365 28 H HN 0.200 nan 8.280 nan 0.000 0.589 29 Q N 0.662 120.151 119.800 -0.518 0.000 2.188 29 Q HA 0.259 4.508 4.340 -0.152 0.000 0.212 29 Q C 0.573 176.321 176.000 -0.420 0.000 0.846 29 Q CA -0.130 55.420 55.803 -0.422 0.000 0.989 29 Q CB 0.621 29.024 28.738 -0.557 0.000 1.114 29 Q HN 0.522 nan 8.270 nan 0.000 0.488 30 L N 1.111 122.082 121.223 -0.419 0.000 2.629 30 L HA 0.125 4.374 4.340 -0.152 0.000 0.230 30 L C 0.123 176.843 176.870 -0.250 0.000 1.151 30 L CA -0.059 54.433 54.840 -0.580 0.000 0.924 30 L CB -0.600 41.101 42.059 -0.597 0.000 1.137 30 L HN 0.328 nan 8.230 nan 0.000 0.457 31 N N -1.657 116.942 118.700 -0.168 0.000 3.387 31 N HA 0.674 5.323 4.740 -0.152 0.000 0.322 31 N C 0.315 175.743 175.510 -0.137 0.000 1.588 31 N CA 0.076 53.070 53.050 -0.093 0.000 0.778 31 N CB 0.420 38.872 38.487 -0.058 0.000 1.883 31 N HN -0.070 nan 8.380 nan 0.000 0.628 32 G N -0.091 108.624 108.800 -0.142 0.000 2.575 32 G HA2 -0.343 3.526 3.960 -0.152 0.000 0.267 32 G HA3 -0.343 3.526 3.960 -0.152 0.000 0.267 32 G C 0.455 175.174 174.900 -0.301 0.000 1.264 32 G CA 0.593 45.577 45.100 -0.193 0.000 0.935 32 G HN 0.784 nan 8.290 nan 0.000 0.568 33 R N -0.189 120.085 120.500 -0.376 0.000 2.096 33 R HA -0.067 4.181 4.340 -0.152 0.000 0.235 33 R C 2.945 178.893 176.300 -0.587 0.000 1.127 33 R CA 2.115 57.858 56.100 -0.595 0.000 0.968 33 R CB -0.287 29.622 30.300 -0.651 0.000 0.861 33 R HN 0.691 nan 8.270 nan 0.000 0.440 34 Q N -0.698 118.819 119.800 -0.471 0.000 2.079 34 Q HA -0.087 4.161 4.340 -0.152 0.000 0.200 34 Q C 2.247 178.113 176.000 -0.222 0.000 0.974 34 Q CA 1.433 57.037 55.803 -0.332 0.000 0.840 34 Q CB -0.181 28.426 28.738 -0.217 0.000 0.898 34 Q HN 0.486 nan 8.270 nan 0.000 0.430 35 G N 1.288 109.968 108.800 -0.200 0.000 2.418 35 G HA2 -0.294 3.575 3.960 -0.152 0.000 0.217 35 G HA3 -0.294 3.575 3.960 -0.152 0.000 0.217 35 G C 1.336 176.237 174.900 0.001 0.000 1.158 35 G CA 0.873 45.935 45.100 -0.063 0.000 0.771 35 G HN 0.199 nan 8.290 nan 0.000 0.545 36 K N -0.036 120.279 120.400 -0.143 0.000 2.032 36 K HA -0.068 4.161 4.320 -0.152 0.000 0.209 36 K C 2.605 179.203 176.600 -0.004 0.000 1.048 36 K CA 1.416 57.600 56.287 -0.171 0.000 0.927 36 K CB -0.288 31.924 32.500 -0.480 0.000 0.712 36 K HN 0.179 nan 8.250 nan 0.000 0.441 37 V N 1.797 121.720 119.914 0.016 0.000 2.295 37 V HA -0.273 3.756 4.120 -0.152 0.000 0.246 37 V C 2.348 178.634 176.094 0.320 0.000 1.049 37 V CA 1.668 64.065 62.300 0.161 0.000 1.024 37 V CB -0.403 31.435 31.823 0.025 0.000 0.648 37 V HN 0.327 nan 8.190 nan 0.000 0.447 38 L N -0.415 120.959 121.223 0.250 0.000 1.989 38 L HA -0.258 3.991 4.340 -0.152 0.000 0.211 38 L C 2.629 179.744 176.870 0.408 0.000 1.071 38 L CA 2.009 57.071 54.840 0.370 0.000 0.749 38 L CB -0.654 41.529 42.059 0.207 0.000 0.890 38 L HN 0.289 nan 8.230 nan 0.000 0.431 39 K N -1.282 119.280 120.400 0.271 0.000 2.097 39 K HA -0.238 3.991 4.320 -0.152 0.000 0.206 39 K C 2.116 178.798 176.600 0.136 0.000 1.049 39 K CA 1.539 57.919 56.287 0.155 0.000 0.933 39 K CB -0.293 32.248 32.500 0.070 0.000 0.717 39 K HN 0.282 nan 8.250 nan 0.000 0.442 40 H N -0.143 118.949 119.070 0.035 0.000 2.363 40 H HA -0.028 4.436 4.556 -0.153 0.000 0.301 40 H C 1.666 176.874 175.328 -0.200 0.000 1.074 40 H CA 1.580 57.565 56.048 -0.104 0.000 1.354 40 H CB 0.303 29.964 29.762 -0.168 0.000 1.397 40 H HN 0.236 nan 8.280 nan 0.000 0.516 41 H N -1.922 117.186 119.070 0.065 0.000 2.729 41 H HA 0.100 4.563 4.556 -0.155 0.000 0.263 41 H C -0.338 174.833 175.328 -0.261 0.000 0.961 41 H CA 0.211 56.160 56.048 -0.165 0.000 1.217 41 H CB 0.555 30.130 29.762 -0.310 0.000 1.447 41 H HN 0.255 nan 8.280 nan 0.000 0.496 42 Y N 1.491 121.943 120.300 0.253 0.000 2.409 42 Y HA 0.172 4.637 4.550 -0.141 0.000 0.339 42 Y C 0.731 176.718 175.900 0.145 0.000 1.033 42 Y CA -1.185 57.047 58.100 0.220 0.000 1.094 42 Y CB 0.909 39.499 38.460 0.217 0.000 1.210 42 Y HN 0.044 nan 8.280 nan 0.000 0.456 43 N N -0.529 118.342 118.700 0.286 0.000 2.282 43 N HA 0.275 4.923 4.740 -0.152 0.000 0.240 43 N C -0.784 174.822 175.510 0.159 0.000 1.182 43 N CA -0.265 52.891 53.050 0.176 0.000 0.874 43 N CB 1.220 39.783 38.487 0.127 0.000 1.126 43 N HN 0.336 nan 8.380 nan 0.000 0.516 44 S N -0.031 115.789 115.700 0.200 0.000 2.543 44 S HA 0.708 5.087 4.470 -0.152 0.000 0.274 44 S C -1.599 173.062 174.600 0.102 0.000 1.149 44 S CA -0.950 57.326 58.200 0.126 0.000 0.866 44 S CB 0.530 63.794 63.200 0.106 0.000 1.111 44 S HN 0.346 nan 8.310 nan 0.000 0.457 45 I N 0.481 121.070 120.570 0.032 0.000 3.191 45 I HA 0.975 5.053 4.170 -0.152 0.000 0.313 45 I C -1.338 174.730 176.117 -0.080 0.000 1.193 45 I CA -1.098 60.179 61.300 -0.038 0.000 0.968 45 I CB 1.892 39.873 38.000 -0.031 0.000 1.262 45 I HN 0.514 nan 8.210 nan 0.000 0.456 46 V N 1.811 121.640 119.914 -0.141 0.000 3.087 46 V HA 0.833 4.861 4.120 -0.152 0.000 0.306 46 V C -0.616 175.340 176.094 -0.230 0.000 1.187 46 V CA -0.287 61.919 62.300 -0.157 0.000 0.999 46 V CB 2.114 33.877 31.823 -0.100 0.000 1.049 46 V HN 1.176 nan 8.190 nan 0.000 0.431 47 A N 3.138 125.832 122.820 -0.211 0.000 2.354 47 A HA 0.400 4.629 4.320 -0.152 0.000 0.281 47 A C 0.894 178.347 177.584 -0.219 0.000 1.174 47 A CA 0.485 52.392 52.037 -0.217 0.000 0.828 47 A CB 0.391 19.279 19.000 -0.187 0.000 1.099 47 A HN 1.066 nan 8.150 nan 0.000 0.516 48 E N 2.157 122.143 120.200 -0.357 0.000 2.153 48 E HA -0.175 4.084 4.350 -0.152 0.000 0.194 48 E C 0.642 177.234 176.600 -0.013 0.000 0.988 48 E CA 1.671 57.794 56.400 -0.462 0.000 0.811 48 E CB 0.107 29.495 29.700 -0.520 0.000 0.746 48 E HN 0.806 nan 8.360 nan 0.000 0.466 49 N N -1.657 117.045 118.700 0.004 0.000 2.121 49 N HA 0.077 4.726 4.740 -0.152 0.000 0.254 49 N C 1.260 176.810 175.510 0.066 0.000 1.140 49 N CA 0.670 53.779 53.050 0.097 0.000 0.785 49 N CB -0.182 38.374 38.487 0.115 0.000 1.564 49 N HN 0.071 nan 8.380 nan 0.000 0.536 50 A N 0.971 123.802 122.820 0.018 0.000 2.148 50 A HA -0.053 4.176 4.320 -0.152 0.000 0.222 50 A C 1.681 179.291 177.584 0.042 0.000 1.161 50 A CA 1.293 53.349 52.037 0.031 0.000 0.662 50 A CB -0.462 18.541 19.000 0.005 0.000 0.799 50 A HN 0.251 nan 8.150 nan 0.000 0.466 51 M N -1.208 118.374 119.600 -0.031 0.000 2.496 51 M HA 0.147 4.536 4.480 -0.152 0.000 0.330 51 M C -0.210 176.068 176.300 -0.038 0.000 1.133 51 M CA -0.031 55.213 55.300 -0.093 0.000 0.964 51 M CB 0.556 32.842 32.600 -0.524 0.000 1.401 51 M HN 0.113 nan 8.290 nan 0.000 0.520 52 K N 0.631 121.070 120.400 0.065 0.000 2.168 52 K HA 0.184 4.413 4.320 -0.152 0.000 0.258 52 K C -1.813 174.941 176.600 0.256 0.000 1.010 52 K CA -1.572 54.796 56.287 0.135 0.000 0.929 52 K CB 0.462 33.076 32.500 0.191 0.000 0.998 52 K HN -0.232 nan 8.250 nan 0.000 0.479 53 P HA -0.255 nan 4.420 nan 0.000 0.216 53 P C 1.157 178.620 177.300 0.272 0.000 1.167 53 P CA 1.354 64.637 63.100 0.305 0.000 0.914 53 P CB 0.087 31.877 31.700 0.149 0.000 0.793 54 I N -1.403 119.290 120.570 0.204 0.000 2.567 54 I HA -0.185 3.894 4.170 -0.152 0.000 0.257 54 I C 1.283 177.487 176.117 0.145 0.000 1.184 54 I CA 1.348 62.746 61.300 0.164 0.000 1.451 54 I CB 0.006 38.082 38.000 0.126 0.000 1.089 54 I HN -0.101 nan 8.210 nan 0.000 0.441 55 S N 0.149 115.946 115.700 0.161 0.000 2.528 55 S HA 0.149 4.528 4.470 -0.152 0.000 0.219 55 S C 1.573 176.239 174.600 0.110 0.000 0.985 55 S CA 0.434 58.710 58.200 0.127 0.000 0.914 55 S CB 0.217 63.495 63.200 0.129 0.000 0.776 55 S HN 0.410 nan 8.310 nan 0.000 0.526 56 L N -0.266 121.052 121.223 0.158 0.000 2.577 56 L HA 0.326 4.575 4.340 -0.152 0.000 0.225 56 L C 1.058 177.876 176.870 -0.086 0.000 1.053 56 L CA 0.410 55.291 54.840 0.067 0.000 0.866 56 L CB 0.274 42.498 42.059 0.275 0.000 1.132 56 L HN 0.157 nan 8.230 nan 0.000 0.486 57 Q N 0.848 120.677 119.800 0.047 0.000 3.394 57 Q HA 0.185 4.434 4.340 -0.152 0.000 0.285 57 Q C -2.002 174.028 176.000 0.050 0.000 0.866 57 Q CA -1.388 54.296 55.803 -0.198 0.000 0.844 57 Q CB 1.450 30.069 28.738 -0.199 0.000 1.472 57 Q HN -0.029 nan 8.270 nan 0.000 0.401 58 P HA -0.129 nan 4.420 nan 0.000 0.221 58 P C -0.522 176.834 177.300 0.093 0.000 1.145 58 P CA 1.036 64.189 63.100 0.089 0.000 0.795 58 P CB 0.488 32.199 31.700 0.018 0.000 0.775 59 E N -0.454 119.637 120.200 -0.182 0.000 2.308 59 E HA 0.209 4.468 4.350 -0.152 0.000 0.275 59 E C -0.820 175.122 176.600 -1.096 0.000 0.890 59 E CA -0.882 55.168 56.400 -0.583 0.000 0.754 59 E CB 1.971 31.446 29.700 -0.376 0.000 1.207 59 E HN -0.023 nan 8.360 nan 0.000 0.426 60 E N 0.999 119.937 120.200 -2.105 0.000 2.558 60 E HA 0.035 4.294 4.350 -0.152 0.000 0.255 60 E C 0.826 176.885 176.600 -0.900 0.000 0.968 60 E CA 1.371 56.562 56.400 -2.014 0.000 0.939 60 E CB 0.087 28.574 29.700 -2.023 0.000 0.921 60 E HN 0.769 nan 8.360 nan 0.000 0.477 61 G N 2.913 111.331 108.800 -0.637 0.000 2.320 61 G HA2 -0.293 3.576 3.960 -0.152 0.000 0.242 61 G HA3 -0.293 3.576 3.960 -0.152 0.000 0.242 61 G C 0.173 174.973 174.900 -0.167 0.000 1.033 61 G CA 0.127 45.091 45.100 -0.228 0.000 0.620 61 G HN 0.566 nan 8.290 nan 0.000 0.517 62 V N 2.588 122.266 119.914 -0.393 0.000 2.322 62 V HA 0.591 4.620 4.120 -0.152 0.000 0.258 62 V C -0.056 175.824 176.094 -0.357 0.000 1.074 62 V CA -0.423 61.734 62.300 -0.238 0.000 0.909 62 V CB 0.014 31.704 31.823 -0.222 0.000 1.090 62 V HN 0.238 nan 8.190 nan 0.000 0.486 63 F N 2.587 122.427 119.950 -0.183 0.000 2.399 63 F HA 0.580 5.012 4.527 -0.158 0.000 0.334 63 F C 0.876 176.364 175.800 -0.519 0.000 1.097 63 F CA -0.647 57.082 58.000 -0.452 0.000 1.076 63 F CB 1.841 40.454 39.000 -0.646 0.000 1.162 63 F HN 0.417 nan 8.300 nan 0.000 0.495 64 T N -1.306 112.986 114.554 -0.435 0.000 2.864 64 T HA 0.289 4.547 4.350 -0.152 0.000 0.310 64 T C -0.384 174.188 174.700 -0.214 0.000 1.040 64 T CA -0.657 61.309 62.100 -0.223 0.000 0.977 64 T CB 0.239 69.061 68.868 -0.077 0.000 0.976 64 T HN 0.669 nan 8.240 nan 0.000 0.459 65 W N 0.832 122.253 121.300 0.201 0.000 3.103 65 W HA 0.256 4.814 4.660 -0.169 0.000 0.325 65 W C 1.046 177.673 176.519 0.180 0.000 1.170 65 W CA -0.511 56.968 57.345 0.224 0.000 1.712 65 W CB -0.009 29.578 29.460 0.212 0.000 1.068 65 W HN 0.498 nan 8.180 nan 0.000 0.592 66 D N 0.981 121.570 120.400 0.315 0.000 2.177 66 D HA -0.230 4.319 4.640 -0.152 0.000 0.189 66 D C 2.415 178.821 176.300 0.176 0.000 1.002 66 D CA 2.380 56.508 54.000 0.214 0.000 0.845 66 D CB -1.090 39.798 40.800 0.146 0.000 0.960 66 D HN 0.213 nan 8.370 nan 0.000 0.447 67 G N 0.471 109.358 108.800 0.146 0.000 2.446 67 G HA2 -0.210 3.659 3.960 -0.152 0.000 0.217 67 G HA3 -0.210 3.659 3.960 -0.152 0.000 0.217 67 G C 1.712 176.670 174.900 0.098 0.000 1.168 67 G CA 1.824 46.982 45.100 0.097 0.000 0.771 67 G HN 0.452 nan 8.290 nan 0.000 0.551 68 A N 0.914 123.833 122.820 0.166 0.000 1.902 68 A HA -0.052 4.177 4.320 -0.152 0.000 0.217 68 A C 2.118 179.784 177.584 0.138 0.000 1.181 68 A CA 2.109 54.231 52.037 0.140 0.000 0.623 68 A CB -0.441 18.740 19.000 0.302 0.000 0.818 68 A HN 0.292 nan 8.150 nan 0.000 0.443 69 D N 0.166 120.733 120.400 0.278 0.000 2.117 69 D HA -0.074 4.475 4.640 -0.152 0.000 0.197 69 D C 2.253 178.639 176.300 0.144 0.000 0.987 69 D CA 1.507 55.659 54.000 0.254 0.000 0.829 69 D CB -0.479 40.475 40.800 0.257 0.000 0.961 69 D HN 0.420 nan 8.370 nan 0.000 0.460 70 A N 0.886 123.775 122.820 0.115 0.000 1.908 70 A HA -0.170 4.059 4.320 -0.152 0.000 0.218 70 A C 2.396 180.024 177.584 0.072 0.000 1.181 70 A CA 1.058 53.144 52.037 0.081 0.000 0.627 70 A CB -0.745 18.285 19.000 0.051 0.000 0.818 70 A HN 0.209 nan 8.150 nan 0.000 0.445 71 I N -0.562 120.024 120.570 0.026 0.000 2.252 71 I HA -0.189 3.890 4.170 -0.152 0.000 0.245 71 I C 2.299 178.445 176.117 0.048 0.000 1.102 71 I CA 0.998 62.297 61.300 -0.001 0.000 1.385 71 I CB -0.290 37.661 38.000 -0.083 0.000 1.064 71 I HN 0.149 nan 8.210 nan 0.000 0.414 72 V N 0.795 120.717 119.914 0.013 0.000 2.407 72 V HA -0.263 3.766 4.120 -0.152 0.000 0.248 72 V C 2.509 178.643 176.094 0.067 0.000 1.055 72 V CA 2.052 64.360 62.300 0.014 0.000 1.049 72 V CB -0.602 31.233 31.823 0.021 0.000 0.662 72 V HN 0.427 nan 8.190 nan 0.000 0.455 73 E N 0.435 120.691 120.200 0.092 0.000 2.047 73 E HA -0.241 4.018 4.350 -0.152 0.000 0.191 73 E C 1.953 178.600 176.600 0.078 0.000 0.987 73 E CA 1.638 58.086 56.400 0.080 0.000 0.799 73 E CB -0.573 29.179 29.700 0.086 0.000 0.752 73 E HN 0.487 nan 8.360 nan 0.000 0.449 74 F N 0.853 120.789 119.950 -0.023 0.000 2.091 74 F HA -0.214 4.210 4.527 -0.170 0.000 0.299 74 F C 2.084 177.865 175.800 -0.031 0.000 1.103 74 F CA 2.144 60.123 58.000 -0.035 0.000 1.228 74 F CB -0.673 38.294 39.000 -0.056 0.000 0.984 74 F HN 0.134 nan 8.300 nan 0.000 0.477 75 A N 0.326 123.195 122.820 0.081 0.000 1.969 75 A HA -0.160 4.069 4.320 -0.152 0.000 0.218 75 A C 2.398 179.935 177.584 -0.079 0.000 1.169 75 A CA 1.503 53.533 52.037 -0.011 0.000 0.635 75 A CB -0.792 18.239 19.000 0.052 0.000 0.810 75 A HN 0.489 nan 8.150 nan 0.000 0.445 76 R N -0.280 120.189 120.500 -0.051 0.000 2.062 76 R HA -0.136 4.113 4.340 -0.152 0.000 0.231 76 R C 2.464 178.711 176.300 -0.089 0.000 1.136 76 R CA 1.961 58.033 56.100 -0.046 0.000 0.948 76 R CB -0.394 29.899 30.300 -0.012 0.000 0.845 76 R HN 0.408 nan 8.270 nan 0.000 0.430 77 K N 0.975 121.300 120.400 -0.124 0.000 2.211 77 K HA -0.087 4.142 4.320 -0.152 0.000 0.204 77 K C 1.285 177.763 176.600 -0.204 0.000 1.047 77 K CA 1.780 57.978 56.287 -0.149 0.000 0.935 77 K CB -0.610 31.798 32.500 -0.153 0.000 0.728 77 K HN 0.402 nan 8.250 nan 0.000 0.452 78 N N 0.622 119.146 118.700 -0.294 0.000 2.234 78 N HA -0.002 4.646 4.740 -0.152 0.000 0.227 78 N C -0.531 174.885 175.510 -0.157 0.000 1.151 78 N CA -0.158 52.721 53.050 -0.284 0.000 0.865 78 N CB 0.485 38.663 38.487 -0.516 0.000 1.066 78 N HN 0.428 nan 8.380 nan 0.000 0.515 79 N N 1.265 119.900 118.700 -0.109 0.000 2.686 79 N HA -0.186 4.463 4.740 -0.152 0.000 0.261 79 N C -0.972 174.521 175.510 -0.028 0.000 1.001 79 N CA 0.820 53.838 53.050 -0.053 0.000 0.764 79 N CB -0.704 37.760 38.487 -0.038 0.000 0.898 79 N HN 0.392 nan 8.380 nan 0.000 0.544 80 M N 0.569 120.154 119.600 -0.025 0.000 2.456 80 M HA 0.338 4.727 4.480 -0.152 0.000 0.324 80 M C 0.515 176.829 176.300 0.024 0.000 1.124 80 M CA -0.837 54.475 55.300 0.019 0.000 0.959 80 M CB 1.287 33.913 32.600 0.043 0.000 1.692 80 M HN -0.026 nan 8.290 nan 0.000 0.444 81 N N 1.821 120.544 118.700 0.039 0.000 2.326 81 N HA 0.354 5.002 4.740 -0.152 0.000 0.239 81 N C -1.265 174.248 175.510 0.004 0.000 1.301 81 N CA 0.028 53.093 53.050 0.025 0.000 0.909 81 N CB 0.740 39.249 38.487 0.036 0.000 1.156 81 N HN 0.500 nan 8.380 nan 0.000 0.462 82 L N 1.312 122.518 121.223 -0.029 0.000 2.482 82 L HA 0.355 4.604 4.340 -0.152 0.000 0.269 82 L C -0.778 176.019 176.870 -0.121 0.000 0.967 82 L CA -0.424 54.375 54.840 -0.068 0.000 0.851 82 L CB 1.103 43.117 42.059 -0.074 0.000 1.242 82 L HN 0.497 nan 8.230 nan 0.000 0.404 83 R N 3.886 124.314 120.500 -0.120 0.000 2.404 83 R HA 0.358 4.607 4.340 -0.152 0.000 0.291 83 R C -1.053 175.162 176.300 -0.141 0.000 1.025 83 R CA -0.501 55.514 56.100 -0.141 0.000 0.991 83 R CB 1.740 31.962 30.300 -0.131 0.000 1.053 83 R HN 0.454 nan 8.270 nan 0.000 0.479 84 F N 2.601 122.367 119.950 -0.307 0.000 2.404 84 F HA 0.213 4.669 4.527 -0.118 0.000 0.354 84 F C -0.464 175.345 175.800 0.015 0.000 1.122 84 F CA -0.607 57.237 58.000 -0.261 0.000 1.080 84 F CB 0.658 39.283 39.000 -0.626 0.000 1.131 84 F HN 0.482 nan 8.300 nan 0.000 0.471 85 H N 3.865 122.547 119.070 -0.648 0.000 2.906 85 H HA 0.474 4.914 4.556 -0.194 0.000 0.324 85 H C -1.080 173.981 175.328 -0.445 0.000 0.973 85 H CA -0.137 55.701 56.048 -0.349 0.000 1.321 85 H CB 1.334 31.005 29.762 -0.152 0.000 1.535 85 H HN 0.690 nan 8.280 nan 0.000 0.518 86 T N 4.371 118.626 114.554 -0.497 0.000 2.932 86 T HA 0.203 4.462 4.350 -0.152 0.000 0.318 86 T C 0.708 175.564 174.700 0.260 0.000 1.265 86 T CA -0.703 61.285 62.100 -0.186 0.000 1.036 86 T CB 1.016 69.519 68.868 -0.609 0.000 1.209 86 T HN 0.569 nan 8.240 nan 0.000 0.484 87 L N 2.413 123.905 121.223 0.447 0.000 2.156 87 L HA 0.270 4.519 4.340 -0.152 0.000 0.208 87 L C 0.311 177.281 176.870 0.167 0.000 1.095 87 L CA 0.700 55.781 54.840 0.401 0.000 0.770 87 L CB 0.131 42.337 42.059 0.246 0.000 0.914 87 L HN 0.369 nan 8.230 nan 0.000 0.439 88 V N -1.500 118.432 119.914 0.029 0.000 2.623 88 V HA 0.428 4.457 4.120 -0.152 0.000 0.304 88 V C -1.474 174.679 176.094 0.098 0.000 1.054 88 V CA -0.667 61.569 62.300 -0.107 0.000 0.882 88 V CB 2.495 34.129 31.823 -0.315 0.000 1.002 88 V HN 0.193 nan 8.190 nan 0.000 0.424 89 W N 4.547 125.816 121.300 -0.053 0.000 3.153 89 W HA 0.462 5.046 4.660 -0.126 0.000 0.316 89 W C 0.494 177.200 176.519 0.312 0.000 1.255 89 W CA -0.822 56.574 57.345 0.086 0.000 1.192 89 W CB 1.225 30.677 29.460 -0.014 0.000 1.400 89 W HN 0.769 nan 8.180 nan 0.000 0.568 90 H N 0.501 119.541 119.070 -0.049 0.000 2.539 90 H HA 0.339 4.805 4.556 -0.150 0.000 0.269 90 H C -0.506 174.530 175.328 -0.487 0.000 0.980 90 H CA 0.299 56.266 56.048 -0.135 0.000 1.152 90 H CB 0.050 29.752 29.762 -0.100 0.000 1.407 90 H HN 0.123 nan 8.280 nan 0.000 0.564 91 N N 1.278 119.144 118.700 -1.389 0.000 2.362 91 N HA 0.098 4.747 4.740 -0.152 0.000 0.299 91 N C -0.240 174.955 175.510 -0.525 0.000 1.170 91 N CA -0.506 51.841 53.050 -1.171 0.000 0.825 91 N CB 1.677 39.000 38.487 -1.940 0.000 1.299 91 N HN 0.139 nan 8.380 nan 0.000 0.502 92 Q N -0.695 118.979 119.800 -0.212 0.000 2.439 92 Q HA -0.168 4.081 4.340 -0.152 0.000 0.325 92 Q C -1.102 174.960 176.000 0.104 0.000 1.372 92 Q CA 0.438 56.262 55.803 0.034 0.000 0.909 92 Q CB -0.895 27.954 28.738 0.185 0.000 1.167 92 Q HN 0.321 nan 8.270 nan 0.000 0.418 93 V N 0.593 120.549 119.914 0.070 0.000 2.623 93 V HA 0.595 4.624 4.120 -0.152 0.000 0.304 93 V C -2.159 173.993 176.094 0.096 0.000 1.054 93 V CA -2.113 60.265 62.300 0.129 0.000 0.882 93 V CB 2.068 34.014 31.823 0.205 0.000 1.002 93 V HN 0.171 nan 8.190 nan 0.000 0.424 94 P HA 0.168 nan 4.420 nan 0.000 0.266 94 P C -0.246 176.928 177.300 -0.210 0.000 1.195 94 P CA 0.199 63.263 63.100 -0.060 0.000 0.768 94 P CB 0.986 32.629 31.700 -0.095 0.000 0.838 95 D N 2.310 122.668 120.400 -0.070 0.000 2.144 95 D HA -0.135 4.414 4.640 -0.152 0.000 0.199 95 D C 1.916 178.121 176.300 -0.159 0.000 0.984 95 D CA 1.114 55.100 54.000 -0.023 0.000 0.834 95 D CB -0.586 40.246 40.800 0.052 0.000 0.955 95 D HN 0.620 nan 8.370 nan 0.000 0.465 96 W N 0.498 121.702 121.300 -0.159 0.000 2.341 96 W HA -0.233 4.334 4.660 -0.155 0.000 0.283 96 W C 1.306 177.627 176.519 -0.329 0.000 1.215 96 W CA 0.191 57.398 57.345 -0.230 0.000 1.211 96 W CB -1.422 27.872 29.460 -0.276 0.000 1.131 96 W HN -0.115 nan 8.180 nan 0.000 0.552 97 F N 0.886 120.032 119.950 -1.339 0.000 2.154 97 F HA -0.153 4.282 4.527 -0.154 0.000 0.301 97 F C 1.738 176.840 175.800 -1.162 0.000 1.087 97 F CA 1.703 58.763 58.000 -1.567 0.000 1.274 97 F CB -1.032 36.634 39.000 -2.224 0.000 1.009 97 F HN -0.242 nan 8.300 nan 0.000 0.485 98 F N -0.527 119.314 119.950 -0.183 0.000 2.641 98 F HA 0.265 4.699 4.527 -0.155 0.000 0.302 98 F C 0.313 176.056 175.800 -0.096 0.000 1.098 98 F CA -0.408 57.480 58.000 -0.188 0.000 1.318 98 F CB -0.843 37.984 39.000 -0.288 0.000 1.035 98 F HN -0.316 nan 8.300 nan 0.000 0.551 99 L N 0.900 122.144 121.223 0.036 0.000 2.343 99 L HA 0.358 4.607 4.340 -0.152 0.000 0.275 99 L C -0.010 176.888 176.870 0.046 0.000 1.056 99 L CA -1.134 53.735 54.840 0.049 0.000 0.804 99 L CB 0.930 43.020 42.059 0.052 0.000 1.203 99 L HN 0.058 nan 8.230 nan 0.000 0.440 100 D N -0.181 120.243 120.400 0.039 0.000 2.411 100 D HA 0.035 4.584 4.640 -0.152 0.000 0.251 100 D C 0.672 176.993 176.300 0.034 0.000 1.201 100 D CA -0.567 53.455 54.000 0.037 0.000 0.996 100 D CB 0.690 41.507 40.800 0.028 0.000 1.101 100 D HN 0.439 nan 8.370 nan 0.000 0.504 101 E N -0.709 119.510 120.200 0.032 0.000 2.233 101 E HA -0.223 4.036 4.350 -0.152 0.000 0.199 101 E C 1.157 177.767 176.600 0.017 0.000 1.004 101 E CA 1.403 57.818 56.400 0.025 0.000 0.819 101 E CB -0.035 29.678 29.700 0.023 0.000 0.738 101 E HN 0.587 nan 8.360 nan 0.000 0.478 102 E N -1.846 118.364 120.200 0.017 0.000 2.489 102 E HA 0.131 4.390 4.350 -0.152 0.000 0.193 102 E C 0.861 177.468 176.600 0.012 0.000 1.057 102 E CA 0.355 56.762 56.400 0.012 0.000 0.866 102 E CB 0.466 30.172 29.700 0.010 0.000 0.916 102 E HN 0.338 nan 8.360 nan 0.000 0.500 103 G N 1.611 110.422 108.800 0.018 0.000 2.141 103 G HA2 -0.204 3.665 3.960 -0.152 0.000 0.242 103 G HA3 -0.204 3.665 3.960 -0.152 0.000 0.242 103 G C -0.159 174.753 174.900 0.020 0.000 0.982 103 G CA -0.284 44.828 45.100 0.020 0.000 0.662 103 G HN 0.143 nan 8.290 nan 0.000 0.527 104 N N 0.680 119.392 118.700 0.019 0.000 2.430 104 N HA 0.503 5.152 4.740 -0.152 0.000 0.298 104 N C -2.970 172.552 175.510 0.020 0.000 1.130 104 N CA -1.573 51.487 53.050 0.016 0.000 0.894 104 N CB 1.615 40.108 38.487 0.010 0.000 1.209 104 N HN -0.073 nan 8.380 nan 0.000 0.503 105 P HA 0.124 nan 4.420 nan 0.000 0.263 105 P C 0.812 178.117 177.300 0.009 0.000 1.195 105 P CA 0.291 63.400 63.100 0.015 0.000 0.762 105 P CB 0.415 32.113 31.700 -0.004 0.000 0.799 106 M N 3.158 122.770 119.600 0.020 0.000 2.267 106 M HA -0.161 4.227 4.480 -0.152 0.000 0.263 106 M C 1.706 177.997 176.300 -0.014 0.000 1.063 106 M CA 1.589 56.895 55.300 0.011 0.000 1.090 106 M CB -0.620 31.997 32.600 0.027 0.000 1.392 106 M HN 0.212 nan 8.290 nan 0.000 0.422 107 V N -2.020 117.873 119.914 -0.036 0.000 2.759 107 V HA -0.158 3.871 4.120 -0.152 0.000 0.256 107 V C 1.474 177.548 176.094 -0.032 0.000 1.080 107 V CA 1.628 63.897 62.300 -0.050 0.000 1.101 107 V CB -0.966 30.809 31.823 -0.081 0.000 0.698 107 V HN 0.482 nan 8.190 nan 0.000 0.477 108 E N 0.579 120.766 120.200 -0.022 0.000 2.435 108 E HA 0.014 4.273 4.350 -0.152 0.000 0.195 108 E C 0.808 177.402 176.600 -0.009 0.000 1.029 108 E CA 0.140 56.531 56.400 -0.015 0.000 0.865 108 E CB 0.109 29.803 29.700 -0.011 0.000 0.833 108 E HN 0.668 nan 8.360 nan 0.000 0.510 109 E N 1.388 121.584 120.200 -0.007 0.000 2.415 109 E HA -0.050 4.209 4.350 -0.152 0.000 0.263 109 E C 0.654 177.251 176.600 -0.005 0.000 0.995 109 E CA 0.435 56.833 56.400 -0.003 0.000 0.915 109 E CB 0.785 30.486 29.700 0.001 0.000 0.951 109 E HN 0.092 nan 8.360 nan 0.000 0.449 110 T N 0.813 115.366 114.554 -0.003 0.000 2.971 110 T HA 0.112 4.371 4.350 -0.152 0.000 0.252 110 T C 0.675 175.375 174.700 -0.001 0.000 1.022 110 T CA -0.369 61.729 62.100 -0.003 0.000 0.980 110 T CB -0.059 68.808 68.868 -0.002 0.000 1.044 110 T HN 0.376 nan 8.240 nan 0.000 0.501 111 N N 2.043 120.744 118.700 0.001 0.000 2.405 111 N HA 0.158 4.807 4.740 -0.152 0.000 0.260 111 N C 1.387 176.898 175.510 0.003 0.000 1.152 111 N CA 0.885 53.937 53.050 0.003 0.000 0.948 111 N CB 1.243 39.732 38.487 0.004 0.000 1.111 111 N HN 0.577 nan 8.380 nan 0.000 0.485 112 E N 3.777 123.978 120.200 0.002 0.000 2.147 112 E HA -0.231 4.027 4.350 -0.152 0.000 0.199 112 E C 1.773 178.376 176.600 0.005 0.000 1.005 112 E CA 1.947 58.348 56.400 0.002 0.000 0.810 112 E CB -0.634 29.067 29.700 0.002 0.000 0.736 112 E HN 0.821 nan 8.360 nan 0.000 0.460 113 A N 0.554 123.378 122.820 0.007 0.000 1.897 113 A HA -0.055 4.174 4.320 -0.152 0.000 0.215 113 A C 2.323 179.914 177.584 0.012 0.000 1.181 113 A CA 1.675 53.718 52.037 0.010 0.000 0.620 113 A CB -0.098 18.908 19.000 0.010 0.000 0.821 113 A HN 0.433 nan 8.150 nan 0.000 0.443 114 K N -0.484 119.923 120.400 0.011 0.000 2.217 114 K HA -0.040 4.189 4.320 -0.152 0.000 0.202 114 K C 2.223 178.832 176.600 0.015 0.000 1.051 114 K CA 0.998 57.293 56.287 0.014 0.000 0.952 114 K CB -0.107 32.400 32.500 0.012 0.000 0.736 114 K HN 0.365 nan 8.250 nan 0.000 0.453 115 R N 0.659 121.165 120.500 0.010 0.000 2.066 115 R HA -0.140 4.109 4.340 -0.152 0.000 0.232 115 R C 2.390 178.699 176.300 0.015 0.000 1.131 115 R CA 1.301 57.406 56.100 0.009 0.000 0.955 115 R CB -0.177 30.123 30.300 -0.000 0.000 0.851 115 R HN 0.073 nan 8.270 nan 0.000 0.432 116 Q N 0.910 120.719 119.800 0.015 0.000 2.181 116 Q HA -0.110 4.138 4.340 -0.152 0.000 0.205 116 Q C 1.742 177.760 176.000 0.030 0.000 0.980 116 Q CA 1.942 57.757 55.803 0.021 0.000 0.862 116 Q CB -0.166 28.582 28.738 0.018 0.000 0.905 116 Q HN 0.351 nan 8.270 nan 0.000 0.429 117 A N 0.310 123.148 122.820 0.029 0.000 1.872 117 A HA -0.151 4.078 4.320 -0.152 0.000 0.214 117 A C 1.871 179.482 177.584 0.045 0.000 1.187 117 A CA 1.451 53.509 52.037 0.035 0.000 0.614 117 A CB -0.606 18.412 19.000 0.030 0.000 0.826 117 A HN 0.481 nan 8.150 nan 0.000 0.442 118 N N 0.133 118.858 118.700 0.041 0.000 2.166 118 N HA -0.161 4.487 4.740 -0.152 0.000 0.186 118 N C 1.646 177.195 175.510 0.064 0.000 1.019 118 N CA 1.528 54.608 53.050 0.049 0.000 0.856 118 N CB -0.381 38.129 38.487 0.038 0.000 0.993 118 N HN 0.698 nan 8.380 nan 0.000 0.426 119 K N 1.518 121.952 120.400 0.058 0.000 2.009 119 K HA -0.136 4.093 4.320 -0.152 0.000 0.210 119 K C 1.567 178.226 176.600 0.099 0.000 1.049 119 K CA 1.367 57.700 56.287 0.075 0.000 0.929 119 K CB 0.001 32.535 32.500 0.056 0.000 0.714 119 K HN 0.179 nan 8.250 nan 0.000 0.440 120 E N 0.473 120.723 120.200 0.083 0.000 2.110 120 E HA -0.202 4.057 4.350 -0.152 0.000 0.193 120 E C 1.995 178.659 176.600 0.106 0.000 0.988 120 E CA 1.049 57.503 56.400 0.090 0.000 0.804 120 E CB -0.090 29.651 29.700 0.070 0.000 0.745 120 E HN 0.224 nan 8.360 nan 0.000 0.458 121 L N 0.832 122.114 121.223 0.099 0.000 2.093 121 L HA -0.113 4.136 4.340 -0.152 0.000 0.208 121 L C 2.096 179.054 176.870 0.147 0.000 1.085 121 L CA 1.238 56.145 54.840 0.112 0.000 0.755 121 L CB -0.381 41.733 42.059 0.091 0.000 0.904 121 L HN 0.121 nan 8.230 nan 0.000 0.435 122 L N -0.754 120.557 121.223 0.147 0.000 2.027 122 L HA -0.152 4.097 4.340 -0.152 0.000 0.206 122 L C 2.291 179.316 176.870 0.260 0.000 1.074 122 L CA 1.787 56.738 54.840 0.184 0.000 0.745 122 L CB -0.659 41.495 42.059 0.158 0.000 0.898 122 L HN 0.282 nan 8.230 nan 0.000 0.433 123 L N -0.269 121.094 121.223 0.234 0.000 2.131 123 L HA -0.184 4.065 4.340 -0.152 0.000 0.210 123 L C 2.898 179.898 176.870 0.217 0.000 1.092 123 L CA 1.486 56.467 54.840 0.234 0.000 0.759 123 L CB -1.202 40.968 42.059 0.184 0.000 0.903 123 L HN 0.498 nan 8.230 nan 0.000 0.435 124 E N 0.680 120.999 120.200 0.198 0.000 2.107 124 E HA -0.189 4.070 4.350 -0.152 0.000 0.191 124 E C 2.215 178.964 176.600 0.248 0.000 0.982 124 E CA 1.085 57.599 56.400 0.191 0.000 0.809 124 E CB -0.443 29.349 29.700 0.153 0.000 0.756 124 E HN 0.510 nan 8.360 nan 0.000 0.459 125 R N -0.825 119.855 120.500 0.301 0.000 2.092 125 R HA 0.047 4.295 4.340 -0.152 0.000 0.231 125 R C 2.497 179.131 176.300 0.558 0.000 1.119 125 R CA 1.241 57.599 56.100 0.430 0.000 0.970 125 R CB -0.382 30.193 30.300 0.458 0.000 0.864 125 R HN 0.412 nan 8.270 nan 0.000 0.440 126 L N 1.441 122.929 121.223 0.442 0.000 2.056 126 L HA -0.125 4.123 4.340 -0.152 0.000 0.207 126 L C 2.030 179.084 176.870 0.307 0.000 1.078 126 L CA 1.821 56.867 54.840 0.343 0.000 0.749 126 L CB -0.383 41.815 42.059 0.231 0.000 0.901 126 L HN 0.120 nan 8.230 nan 0.000 0.433 127 E N -1.152 119.203 120.200 0.259 0.000 2.058 127 E HA -0.223 4.036 4.350 -0.152 0.000 0.194 127 E C 1.918 178.645 176.600 0.212 0.000 0.997 127 E CA 1.881 58.409 56.400 0.212 0.000 0.801 127 E CB -0.062 29.752 29.700 0.191 0.000 0.746 127 E HN 0.570 nan 8.360 nan 0.000 0.450 128 T N -0.684 114.024 114.554 0.256 0.000 2.708 128 T HA -0.200 4.059 4.350 -0.152 0.000 0.266 128 T C 1.580 176.469 174.700 0.316 0.000 1.037 128 T CA 1.681 63.925 62.100 0.240 0.000 1.146 128 T CB -0.457 68.578 68.868 0.279 0.000 0.865 128 T HN 0.338 nan 8.240 nan 0.000 0.435 129 H N 0.950 120.244 119.070 0.372 0.000 2.290 129 H HA 0.001 4.464 4.556 -0.156 0.000 0.298 129 H C 2.067 177.582 175.328 0.312 0.000 1.087 129 H CA 1.687 58.009 56.048 0.457 0.000 1.291 129 H CB -0.490 29.614 29.762 0.569 0.000 1.369 129 H HN 0.310 nan 8.280 nan 0.000 0.492 130 I N 0.278 120.999 120.570 0.252 0.000 2.163 130 I HA -0.297 3.781 4.170 -0.152 0.000 0.243 130 I C 2.660 178.735 176.117 -0.071 0.000 1.085 130 I CA 1.732 63.071 61.300 0.065 0.000 1.347 130 I CB -0.403 37.629 38.000 0.053 0.000 1.044 130 I HN 0.322 nan 8.210 nan 0.000 0.408 131 K N 0.774 121.105 120.400 -0.114 0.000 2.009 131 K HA -0.212 4.016 4.320 -0.152 0.000 0.210 131 K C 2.075 178.470 176.600 -0.341 0.000 1.049 131 K CA 2.330 58.344 56.287 -0.454 0.000 0.929 131 K CB -0.195 31.928 32.500 -0.629 0.000 0.714 131 K HN 0.229 nan 8.250 nan 0.000 0.440 132 T N 0.714 115.166 114.554 -0.171 0.000 2.720 132 T HA -0.117 4.142 4.350 -0.152 0.000 0.268 132 T C 1.887 176.510 174.700 -0.128 0.000 1.037 132 T CA 1.492 63.488 62.100 -0.172 0.000 1.144 132 T CB -0.134 68.647 68.868 -0.146 0.000 0.864 132 T HN 0.034 nan 8.240 nan 0.000 0.444 133 V N 0.950 120.869 119.914 0.007 0.000 2.379 133 V HA -0.092 3.937 4.120 -0.152 0.000 0.245 133 V C 2.653 178.770 176.094 0.039 0.000 1.044 133 V CA 1.100 63.479 62.300 0.130 0.000 1.036 133 V CB -0.525 31.421 31.823 0.203 0.000 0.664 133 V HN 0.304 nan 8.190 nan 0.000 0.453 134 V N -0.102 119.755 119.914 -0.095 0.000 2.427 134 V HA -0.236 3.793 4.120 -0.152 0.000 0.248 134 V C 2.393 178.468 176.094 -0.032 0.000 1.051 134 V CA 1.867 64.093 62.300 -0.123 0.000 1.048 134 V CB -0.628 30.963 31.823 -0.386 0.000 0.666 134 V HN 0.613 nan 8.190 nan 0.000 0.456 135 E N -0.106 120.007 120.200 -0.144 0.000 2.110 135 E HA -0.233 4.026 4.350 -0.152 0.000 0.193 135 E C 2.443 178.915 176.600 -0.214 0.000 0.988 135 E CA 1.060 57.368 56.400 -0.153 0.000 0.804 135 E CB -0.170 29.398 29.700 -0.218 0.000 0.745 135 E HN 0.439 nan 8.360 nan 0.000 0.458 136 R N -0.134 120.131 120.500 -0.391 0.000 2.148 136 R HA -0.117 4.132 4.340 -0.152 0.000 0.223 136 R C 0.767 176.715 176.300 -0.588 0.000 1.088 136 R CA 1.162 56.852 56.100 -0.682 0.000 0.985 136 R CB 0.195 29.730 30.300 -1.275 0.000 0.880 136 R HN 0.210 nan 8.270 nan 0.000 0.451 137 Y N -0.105 120.204 120.300 0.016 0.000 2.527 137 Y HA 0.168 4.662 4.550 -0.093 0.000 0.247 137 Y C 1.316 177.321 175.900 0.176 0.000 1.138 137 Y CA -0.488 57.661 58.100 0.082 0.000 1.228 137 Y CB 0.385 38.904 38.460 0.098 0.000 1.252 137 Y HN 0.017 nan 8.280 nan 0.000 0.531 138 K N -0.225 120.379 120.400 0.339 0.000 2.173 138 K HA -0.200 4.028 4.320 -0.152 0.000 0.207 138 K C 0.344 177.096 176.600 0.253 0.000 1.046 138 K CA 2.194 58.699 56.287 0.363 0.000 0.929 138 K CB -0.139 32.478 32.500 0.194 0.000 0.720 138 K HN 0.162 nan 8.250 nan 0.000 0.453 139 D N 0.759 121.258 120.400 0.165 0.000 2.349 139 D HA -0.018 4.531 4.640 -0.152 0.000 0.215 139 D C 0.864 177.225 176.300 0.102 0.000 1.016 139 D CA 0.576 54.645 54.000 0.115 0.000 0.870 139 D CB 0.233 41.076 40.800 0.072 0.000 0.917 139 D HN 0.347 nan 8.370 nan 0.000 0.524 140 D N 0.072 120.542 120.400 0.117 0.000 2.463 140 D HA 0.032 4.581 4.640 -0.152 0.000 0.237 140 D C 0.744 177.045 176.300 0.003 0.000 1.013 140 D CA 0.166 54.207 54.000 0.068 0.000 0.910 140 D CB 1.445 42.300 40.800 0.092 0.000 1.080 140 D HN -0.048 nan 8.370 nan 0.000 0.498 141 V N 2.321 122.205 119.914 -0.050 0.000 2.637 141 V HA 0.038 4.066 4.120 -0.152 0.000 0.296 141 V C 1.633 177.655 176.094 -0.121 0.000 1.046 141 V CA 0.744 62.889 62.300 -0.259 0.000 1.066 141 V CB 1.398 32.692 31.823 -0.881 0.000 0.968 141 V HN 0.260 nan 8.190 nan 0.000 0.483 142 T N 0.419 114.909 114.554 -0.106 0.000 3.023 142 T HA 0.593 4.852 4.350 -0.152 0.000 0.253 142 T C 0.271 175.008 174.700 0.061 0.000 1.038 142 T CA 0.440 62.548 62.100 0.014 0.000 0.962 142 T CB 0.466 69.349 68.868 0.025 0.000 1.018 142 T HN 1.060 nan 8.240 nan 0.000 0.521 143 A N 0.313 123.109 122.820 -0.039 0.000 2.513 143 A HA 0.590 4.819 4.320 -0.152 0.000 0.296 143 A C -2.188 175.405 177.584 0.015 0.000 1.052 143 A CA -1.111 50.982 52.037 0.093 0.000 0.714 143 A CB 0.822 19.767 19.000 -0.091 0.000 1.279 143 A HN 0.376 nan 8.150 nan 0.000 0.397 144 W N 1.244 122.708 121.300 0.274 0.000 2.532 144 W HA 0.511 5.156 4.660 -0.024 0.000 0.321 144 W C -0.765 175.914 176.519 0.267 0.000 1.037 144 W CA -0.185 57.318 57.345 0.264 0.000 1.220 144 W CB 1.777 31.340 29.460 0.173 0.000 1.361 144 W HN 0.578 nan 8.180 nan 0.000 0.468 145 D N 2.880 123.545 120.400 0.441 0.000 2.522 145 D HA 0.098 4.646 4.640 -0.152 0.000 0.218 145 D C 1.313 177.747 176.300 0.223 0.000 1.149 145 D CA 0.126 54.297 54.000 0.285 0.000 0.981 145 D CB 0.929 41.859 40.800 0.218 0.000 1.041 145 D HN 0.100 nan 8.370 nan 0.000 0.518 146 V N 1.328 121.293 119.914 0.085 0.000 2.287 146 V HA -0.173 3.855 4.120 -0.152 0.000 0.248 146 V C 1.202 177.133 176.094 -0.271 0.000 1.053 146 V CA 1.334 63.479 62.300 -0.258 0.000 1.027 146 V CB -0.414 30.795 31.823 -1.024 0.000 0.646 146 V HN 0.440 nan 8.190 nan 0.000 0.447 147 V N -1.816 117.966 119.914 -0.220 0.000 2.876 147 V HA 0.758 4.787 4.120 -0.152 0.000 0.312 147 V C -0.995 175.100 176.094 0.001 0.000 1.085 147 V CA -1.033 61.207 62.300 -0.100 0.000 0.945 147 V CB 2.012 33.783 31.823 -0.087 0.000 1.017 147 V HN 0.292 nan 8.190 nan 0.000 0.428 148 N N 1.696 120.413 118.700 0.030 0.000 2.346 148 N HA 0.404 5.053 4.740 -0.152 0.000 0.289 148 N C -0.389 175.242 175.510 0.202 0.000 1.027 148 N CA -0.172 52.860 53.050 -0.030 0.000 0.864 148 N CB 1.487 39.734 38.487 -0.401 0.000 1.370 148 N HN 0.971 nan 8.380 nan 0.000 0.481 149 E N 0.848 121.162 120.200 0.189 0.000 2.297 149 E HA -0.169 4.090 4.350 -0.152 0.000 0.228 149 E C 0.568 177.357 176.600 0.315 0.000 1.213 149 E CA 0.622 57.219 56.400 0.329 0.000 0.712 149 E CB -1.681 28.437 29.700 0.696 0.000 1.202 149 E HN 0.487 nan 8.360 nan 0.000 0.376 150 V N -3.257 116.779 119.914 0.203 0.000 3.649 150 V HA 0.146 4.174 4.120 -0.152 0.000 0.275 150 V C 0.848 176.989 176.094 0.079 0.000 1.281 150 V CA 0.105 62.521 62.300 0.193 0.000 1.143 150 V CB 0.614 32.551 31.823 0.189 0.000 0.892 150 V HN 0.131 nan 8.190 nan 0.000 0.441 151 V N 1.779 121.711 119.914 0.030 0.000 2.472 151 V HA 0.420 4.449 4.120 -0.152 0.000 0.290 151 V C -0.072 175.992 176.094 -0.050 0.000 1.037 151 V CA -0.356 61.933 62.300 -0.018 0.000 0.908 151 V CB 1.488 33.311 31.823 -0.000 0.000 0.985 151 V HN 0.469 nan 8.190 nan 0.000 0.454 152 D N 2.055 122.410 120.400 -0.075 0.000 2.358 152 D HA 0.133 4.682 4.640 -0.152 0.000 0.244 152 D C 0.704 176.997 176.300 -0.011 0.000 1.163 152 D CA -0.137 53.826 54.000 -0.061 0.000 0.945 152 D CB 1.006 41.743 40.800 -0.104 0.000 1.152 152 D HN 0.558 nan 8.370 nan 0.000 0.451 153 D N 0.445 120.855 120.400 0.018 0.000 2.333 153 D HA 0.112 4.660 4.640 -0.152 0.000 0.208 153 D C 0.771 177.119 176.300 0.080 0.000 0.984 153 D CA 0.354 54.385 54.000 0.051 0.000 0.873 153 D CB 0.491 41.353 40.800 0.104 0.000 0.935 153 D HN 0.394 nan 8.370 nan 0.000 0.521 154 G N -0.578 108.262 108.800 0.067 0.000 3.234 154 G HA2 0.383 4.252 3.960 -0.152 0.000 0.159 154 G HA3 0.383 4.252 3.960 -0.152 0.000 0.159 154 G C -0.539 174.419 174.900 0.096 0.000 1.175 154 G CA -0.169 44.979 45.100 0.080 0.000 0.900 154 G HN -0.014 nan 8.290 nan 0.000 0.621 155 T N 2.068 116.659 114.554 0.063 0.000 3.542 155 T HA 0.343 4.602 4.350 -0.152 0.000 0.276 155 T C -1.679 173.009 174.700 -0.020 0.000 1.412 155 T CA -0.586 61.535 62.100 0.034 0.000 1.664 155 T CB 1.699 70.652 68.868 0.141 0.000 0.863 155 T HN 0.364 nan 8.240 nan 0.000 0.661 156 P HA -0.001 nan 4.420 nan 0.000 0.226 156 P C -0.060 177.205 177.300 -0.058 0.000 1.153 156 P CA 0.683 63.748 63.100 -0.058 0.000 0.777 156 P CB 0.191 31.838 31.700 -0.088 0.000 0.794 157 N N -2.245 116.399 118.700 -0.094 0.000 2.494 157 N HA 0.109 4.758 4.740 -0.152 0.000 0.270 157 N C 0.537 176.002 175.510 -0.076 0.000 1.285 157 N CA -0.778 52.237 53.050 -0.059 0.000 0.812 157 N CB 0.630 39.090 38.487 -0.044 0.000 1.557 157 N HN -0.406 nan 8.380 nan 0.000 0.487 158 E N 0.487 120.676 120.200 -0.020 0.000 2.187 158 E HA -0.207 4.051 4.350 -0.152 0.000 0.199 158 E C 0.728 177.307 176.600 -0.034 0.000 1.004 158 E CA 1.378 57.780 56.400 0.003 0.000 0.813 158 E CB -0.150 29.567 29.700 0.029 0.000 0.736 158 E HN 0.586 nan 8.360 nan 0.000 0.468 159 R N -0.580 119.868 120.500 -0.086 0.000 2.297 159 R HA 0.099 4.348 4.340 -0.152 0.000 0.197 159 R C 1.201 177.265 176.300 -0.394 0.000 0.943 159 R CA 0.521 56.549 56.100 -0.121 0.000 1.038 159 R CB 0.211 30.493 30.300 -0.030 0.000 0.957 159 R HN 0.198 nan 8.270 nan 0.000 0.484 160 G N 1.819 110.243 108.800 -0.626 0.000 2.249 160 G HA2 -0.278 3.591 3.960 -0.152 0.000 0.273 160 G HA3 -0.278 3.591 3.960 -0.152 0.000 0.273 160 G C -0.075 174.581 174.900 -0.407 0.000 1.036 160 G CA -0.026 44.551 45.100 -0.872 0.000 0.824 160 G HN 0.174 nan 8.290 nan 0.000 0.504 161 L N -0.132 120.890 121.223 -0.335 0.000 2.305 161 L HA 0.404 4.653 4.340 -0.152 0.000 0.281 161 L C 1.404 178.039 176.870 -0.392 0.000 1.085 161 L CA -0.949 53.716 54.840 -0.292 0.000 0.813 161 L CB 1.044 42.940 42.059 -0.272 0.000 1.157 161 L HN 0.304 nan 8.230 nan 0.000 0.436 162 R N 2.860 123.224 120.500 -0.228 0.000 2.538 162 R HA -0.013 4.236 4.340 -0.152 0.000 0.282 162 R C -0.281 175.832 176.300 -0.311 0.000 1.009 162 R CA 0.056 56.025 56.100 -0.218 0.000 1.063 162 R CB 0.365 30.581 30.300 -0.141 0.000 0.945 162 R HN 0.592 nan 8.270 nan 0.000 0.414 163 E N 3.123 123.144 120.200 -0.298 0.000 2.232 163 E HA 0.046 4.305 4.350 -0.152 0.000 0.296 163 E C -0.103 176.454 176.600 -0.071 0.000 1.372 163 E CA -0.315 55.964 56.400 -0.201 0.000 1.527 163 E CB 0.503 30.118 29.700 -0.142 0.000 1.424 163 E HN 0.623 nan 8.360 nan 0.000 0.485 164 S N -0.713 114.938 115.700 -0.082 0.000 2.661 164 S HA 0.093 4.472 4.470 -0.152 0.000 0.265 164 S C 1.346 175.839 174.600 -0.178 0.000 1.225 164 S CA -0.745 57.367 58.200 -0.148 0.000 0.986 164 S CB 1.599 64.710 63.200 -0.149 0.000 1.008 164 S HN 0.186 nan 8.310 nan 0.000 0.565 165 V N 0.498 120.170 119.914 -0.403 0.000 2.453 165 V HA -0.162 3.867 4.120 -0.152 0.000 0.252 165 V C 1.776 177.524 176.094 -0.577 0.000 1.068 165 V CA 1.943 63.875 62.300 -0.613 0.000 1.070 165 V CB -1.068 30.052 31.823 -1.173 0.000 0.664 165 V HN 0.875 nan 8.190 nan 0.000 0.461 166 W N -1.137 119.851 121.300 -0.520 0.000 2.338 166 W HA -0.202 4.369 4.660 -0.148 0.000 0.304 166 W C 2.448 178.697 176.519 -0.449 0.000 1.212 166 W CA 1.862 58.826 57.345 -0.635 0.000 1.264 166 W CB -0.737 27.943 29.460 -1.300 0.000 1.142 166 W HN 0.414 nan 8.180 nan 0.000 0.512 167 Y N 1.124 121.336 120.300 -0.146 0.000 2.220 167 Y HA -0.227 4.231 4.550 -0.153 0.000 0.291 167 Y C 2.387 178.293 175.900 0.010 0.000 1.129 167 Y CA 2.017 60.144 58.100 0.045 0.000 1.161 167 Y CB -0.683 37.819 38.460 0.070 0.000 0.997 167 Y HN -0.024 nan 8.280 nan 0.000 0.522 168 Q N -0.182 119.627 119.800 0.016 0.000 2.234 168 Q HA -0.169 4.080 4.340 -0.152 0.000 0.206 168 Q C 2.042 177.968 176.000 -0.122 0.000 0.980 168 Q CA 2.041 57.803 55.803 -0.069 0.000 0.869 168 Q CB -0.070 28.637 28.738 -0.052 0.000 0.912 168 Q HN 0.582 nan 8.270 nan 0.000 0.436 169 I N -0.979 119.527 120.570 -0.107 0.000 3.081 169 I HA -0.071 4.008 4.170 -0.152 0.000 0.274 169 I C 1.839 177.945 176.117 -0.018 0.000 1.178 169 I CA 1.211 62.475 61.300 -0.060 0.000 1.460 169 I CB 0.419 38.394 38.000 -0.042 0.000 1.137 169 I HN 0.175 nan 8.210 nan 0.000 0.443 170 T N -2.539 112.024 114.554 0.016 0.000 3.058 170 T HA 0.482 4.741 4.350 -0.152 0.000 0.278 170 T C 1.076 175.810 174.700 0.055 0.000 0.974 170 T CA 0.274 62.428 62.100 0.091 0.000 0.893 170 T CB 0.471 69.490 68.868 0.252 0.000 1.138 170 T HN 0.430 nan 8.240 nan 0.000 0.529 171 G N 3.076 111.789 108.800 -0.146 0.000 2.583 171 G HA2 -0.365 3.504 3.960 -0.152 0.000 0.292 171 G HA3 -0.365 3.504 3.960 -0.152 0.000 0.292 171 G C 0.340 175.340 174.900 0.168 0.000 1.203 171 G CA 0.638 45.556 45.100 -0.303 0.000 0.987 171 G HN 0.734 nan 8.290 nan 0.000 0.554 172 D N 0.488 120.987 120.400 0.164 0.000 2.328 172 D HA 0.158 4.707 4.640 -0.152 0.000 0.221 172 D C 1.594 177.913 176.300 0.032 0.000 1.072 172 D CA 1.222 55.309 54.000 0.146 0.000 0.850 172 D CB 0.137 40.993 40.800 0.093 0.000 0.922 172 D HN 0.684 nan 8.370 nan 0.000 0.516 173 E N -0.383 119.891 120.200 0.123 0.000 2.110 173 E HA -0.217 4.042 4.350 -0.152 0.000 0.193 173 E C 1.571 178.238 176.600 0.112 0.000 0.988 173 E CA 1.119 57.580 56.400 0.102 0.000 0.804 173 E CB -0.286 29.487 29.700 0.121 0.000 0.745 173 E HN 0.635 nan 8.360 nan 0.000 0.458 174 Y N -0.774 119.585 120.300 0.099 0.000 2.274 174 Y HA -0.128 4.329 4.550 -0.155 0.000 0.290 174 Y C 1.803 177.691 175.900 -0.020 0.000 1.145 174 Y CA 0.814 58.948 58.100 0.057 0.000 1.203 174 Y CB -0.420 38.106 38.460 0.111 0.000 0.984 174 Y HN -0.021 nan 8.280 nan 0.000 0.533 175 I N 0.750 120.870 120.570 -0.749 0.000 2.252 175 I HA -0.221 3.858 4.170 -0.152 0.000 0.245 175 I C 2.576 178.659 176.117 -0.056 0.000 1.102 175 I CA 1.369 62.376 61.300 -0.488 0.000 1.385 175 I CB -0.381 37.351 38.000 -0.447 0.000 1.064 175 I HN 0.180 nan 8.210 nan 0.000 0.414 176 R N 0.252 120.728 120.500 -0.041 0.000 2.073 176 R HA -0.111 4.138 4.340 -0.152 0.000 0.234 176 R C 2.318 178.652 176.300 0.057 0.000 1.134 176 R CA 1.281 57.402 56.100 0.036 0.000 0.952 176 R CB -0.590 29.716 30.300 0.010 0.000 0.850 176 R HN 0.177 nan 8.270 nan 0.000 0.433 177 V N 1.228 121.164 119.914 0.037 0.000 2.343 177 V HA -0.269 3.760 4.120 -0.152 0.000 0.247 177 V C 2.457 178.564 176.094 0.021 0.000 1.051 177 V CA 1.991 64.320 62.300 0.048 0.000 1.036 177 V CB -0.785 31.087 31.823 0.082 0.000 0.654 177 V HN 0.437 nan 8.190 nan 0.000 0.451 178 A N -0.348 122.448 122.820 -0.040 0.000 1.865 178 A HA -0.211 4.018 4.320 -0.152 0.000 0.217 178 A C 2.049 179.524 177.584 -0.182 0.000 1.191 178 A CA 2.034 53.984 52.037 -0.144 0.000 0.623 178 A CB -0.791 18.041 19.000 -0.281 0.000 0.826 178 A HN 0.448 nan 8.150 nan 0.000 0.444 179 F N 0.273 120.176 119.950 -0.078 0.000 2.134 179 F HA -0.119 4.319 4.527 -0.149 0.000 0.299 179 F C 2.520 178.269 175.800 -0.084 0.000 1.097 179 F CA 1.873 59.825 58.000 -0.080 0.000 1.264 179 F CB -0.353 38.596 39.000 -0.085 0.000 1.001 179 F HN 0.331 nan 8.300 nan 0.000 0.479 180 E N -0.928 119.337 120.200 0.107 0.000 2.152 180 E HA -0.132 4.127 4.350 -0.152 0.000 0.192 180 E C 2.074 178.659 176.600 -0.025 0.000 0.983 180 E CA 1.605 58.021 56.400 0.026 0.000 0.818 180 E CB -0.314 29.397 29.700 0.018 0.000 0.758 180 E HN 0.315 nan 8.360 nan 0.000 0.467 181 T N 0.903 115.454 114.554 -0.004 0.000 2.857 181 T HA -0.072 4.187 4.350 -0.152 0.000 0.266 181 T C 2.012 176.705 174.700 -0.012 0.000 1.048 181 T CA 1.005 63.124 62.100 0.032 0.000 1.139 181 T CB -0.111 68.821 68.868 0.108 0.000 0.874 181 T HN 0.219 nan 8.240 nan 0.000 0.455 182 A N 2.047 124.802 122.820 -0.108 0.000 1.877 182 A HA -0.101 4.128 4.320 -0.152 0.000 0.216 182 A C 2.259 179.706 177.584 -0.228 0.000 1.186 182 A CA 1.909 53.789 52.037 -0.261 0.000 0.620 182 A CB -0.516 18.280 19.000 -0.339 0.000 0.822 182 A HN 0.339 nan 8.150 nan 0.000 0.443 183 R N 0.463 120.888 120.500 -0.125 0.000 2.115 183 R HA -0.090 4.158 4.340 -0.152 0.000 0.230 183 R C 2.033 178.246 176.300 -0.145 0.000 1.111 183 R CA 2.149 58.188 56.100 -0.100 0.000 0.976 183 R CB -0.484 29.789 30.300 -0.045 0.000 0.870 183 R HN 0.569 nan 8.270 nan 0.000 0.445 184 K N -1.069 119.205 120.400 -0.211 0.000 2.025 184 K HA -0.158 4.070 4.320 -0.152 0.000 0.207 184 K C 0.944 177.265 176.600 -0.465 0.000 1.049 184 K CA 1.526 57.585 56.287 -0.381 0.000 0.933 184 K CB -0.124 32.037 32.500 -0.566 0.000 0.714 184 K HN 0.274 nan 8.250 nan 0.000 0.438 185 Y N -0.904 119.324 120.300 -0.120 0.000 2.457 185 Y HA 0.281 4.737 4.550 -0.155 0.000 0.263 185 Y C 1.579 177.394 175.900 -0.141 0.000 1.164 185 Y CA 0.268 58.294 58.100 -0.124 0.000 1.274 185 Y CB 0.627 39.005 38.460 -0.137 0.000 1.097 185 Y HN 0.156 nan 8.280 nan 0.000 0.523 186 A N -0.390 122.385 122.820 -0.076 0.000 2.343 186 A HA 0.569 4.798 4.320 -0.152 0.000 0.223 186 A C 1.252 178.840 177.584 0.006 0.000 1.214 186 A CA 0.521 52.518 52.037 -0.066 0.000 0.900 186 A CB -0.365 18.475 19.000 -0.265 0.000 0.942 186 A HN 0.376 nan 8.150 nan 0.000 0.507 187 G N -2.372 106.413 108.800 -0.024 0.000 2.692 187 G HA2 0.304 4.173 3.960 -0.152 0.000 0.686 187 G HA3 0.304 4.173 3.960 -0.152 0.000 0.686 187 G C 0.252 175.151 174.900 -0.001 0.000 1.243 187 G CA 0.347 45.444 45.100 -0.004 0.000 0.782 187 G HN 1.086 nan 8.290 nan 0.000 0.625 188 E N -0.217 119.980 120.200 -0.004 0.000 2.463 188 E HA 0.005 4.264 4.350 -0.152 0.000 0.201 188 E C 1.726 178.339 176.600 0.022 0.000 1.045 188 E CA 2.118 58.517 56.400 -0.001 0.000 0.872 188 E CB -0.419 29.276 29.700 -0.008 0.000 0.797 188 E HN 0.996 nan 8.360 nan 0.000 0.538 189 D N -1.520 118.906 120.400 0.043 0.000 2.398 189 D HA 0.414 4.962 4.640 -0.152 0.000 0.210 189 D C 0.717 177.082 176.300 0.108 0.000 1.094 189 D CA 0.375 54.414 54.000 0.065 0.000 0.839 189 D CB -0.008 40.829 40.800 0.061 0.000 0.963 189 D HN 0.424 nan 8.370 nan 0.000 0.506 190 A N 0.929 123.825 122.820 0.125 0.000 2.401 190 A HA 0.374 4.603 4.320 -0.152 0.000 0.259 190 A C 0.312 178.036 177.584 0.234 0.000 1.103 190 A CA -0.470 51.701 52.037 0.223 0.000 0.789 190 A CB 0.511 19.635 19.000 0.207 0.000 1.035 190 A HN -0.102 nan 8.150 nan 0.000 0.491 191 K N 2.917 123.521 120.400 0.341 0.000 2.267 191 K HA 0.371 4.599 4.320 -0.152 0.000 0.282 191 K C -0.850 176.026 176.600 0.461 0.000 1.078 191 K CA 0.198 56.681 56.287 0.327 0.000 0.903 191 K CB 0.716 33.468 32.500 0.419 0.000 1.111 191 K HN 0.598 nan 8.250 nan 0.000 0.475 192 L N 4.320 125.698 121.223 0.257 0.000 2.272 192 L HA 0.480 4.729 4.340 -0.152 0.000 0.289 192 L C -0.267 176.766 176.870 0.272 0.000 1.032 192 L CA -0.720 54.340 54.840 0.367 0.000 0.810 192 L CB 0.252 42.527 42.059 0.360 0.000 1.205 192 L HN 0.297 nan 8.230 nan 0.000 0.422 193 F N 3.119 123.270 119.950 0.334 0.000 2.556 193 F HA 0.564 5.022 4.527 -0.115 0.000 0.327 193 F C 0.077 176.063 175.800 0.310 0.000 1.059 193 F CA -0.785 57.364 58.000 0.248 0.000 0.953 193 F CB 2.135 41.206 39.000 0.119 0.000 1.227 193 F HN 0.273 nan 8.300 nan 0.000 0.478 194 I N 2.591 123.397 120.570 0.394 0.000 2.362 194 I HA 0.444 4.522 4.170 -0.152 0.000 0.289 194 I C -1.246 174.930 176.117 0.098 0.000 0.994 194 I CA -0.336 61.137 61.300 0.288 0.000 1.158 194 I CB 0.845 38.962 38.000 0.196 0.000 1.315 194 I HN 0.606 nan 8.210 nan 0.000 0.451 195 N N 5.483 124.218 118.700 0.058 0.000 2.370 195 N HA 0.538 5.187 4.740 -0.152 0.000 0.303 195 N C -1.549 173.928 175.510 -0.054 0.000 1.103 195 N CA -0.225 52.806 53.050 -0.032 0.000 0.848 195 N CB 1.264 39.737 38.487 -0.022 0.000 1.235 195 N HN 0.653 nan 8.380 nan 0.000 0.496 196 D N -0.227 120.119 120.400 -0.091 0.000 2.710 196 D HA 0.169 4.718 4.640 -0.152 0.000 0.276 196 D C -1.443 174.855 176.300 -0.005 0.000 1.267 196 D CA -0.318 53.652 54.000 -0.049 0.000 0.772 196 D CB 0.681 41.409 40.800 -0.120 0.000 1.299 196 D HN 0.416 nan 8.370 nan 0.000 0.421 197 Y N -0.185 120.125 120.300 0.017 0.000 2.534 197 Y HA 0.567 5.023 4.550 -0.157 0.000 0.329 197 Y C 0.671 176.617 175.900 0.076 0.000 1.154 197 Y CA -0.909 57.224 58.100 0.056 0.000 1.192 197 Y CB 0.427 38.969 38.460 0.137 0.000 1.275 197 Y HN 0.284 nan 8.280 nan 0.000 0.491 198 N N -0.679 118.137 118.700 0.193 0.000 2.735 198 N HA -0.197 4.452 4.740 -0.152 0.000 0.248 198 N C 0.528 176.046 175.510 0.012 0.000 1.083 198 N CA 1.325 54.444 53.050 0.114 0.000 0.703 198 N CB -1.756 36.845 38.487 0.190 0.000 1.005 198 N HN 0.975 nan 8.380 nan 0.000 0.550 199 T N -3.787 110.785 114.554 0.030 0.000 3.160 199 T HA 0.045 4.304 4.350 -0.152 0.000 0.257 199 T C 1.171 175.952 174.700 0.136 0.000 1.147 199 T CA 0.913 63.060 62.100 0.079 0.000 1.064 199 T CB 0.145 69.049 68.868 0.061 0.000 0.949 199 T HN 0.238 nan 8.240 nan 0.000 0.526 200 E N 1.185 121.401 120.200 0.027 0.000 2.415 200 E HA 0.227 4.486 4.350 -0.152 0.000 0.197 200 E C 0.748 177.291 176.600 -0.095 0.000 1.007 200 E CA -0.041 56.328 56.400 -0.051 0.000 0.890 200 E CB 0.510 30.103 29.700 -0.177 0.000 0.891 200 E HN 0.646 nan 8.360 nan 0.000 0.496 201 V N -0.557 119.319 119.914 -0.064 0.000 2.581 201 V HA 0.591 4.620 4.120 -0.152 0.000 0.303 201 V C 0.204 176.298 176.094 0.001 0.000 1.041 201 V CA -0.990 61.295 62.300 -0.025 0.000 0.907 201 V CB 1.491 33.353 31.823 0.064 0.000 0.994 201 V HN 0.123 nan 8.190 nan 0.000 0.442 202 T N 1.930 116.475 114.554 -0.016 0.000 2.899 202 T HA 0.478 4.737 4.350 -0.152 0.000 0.295 202 T C -0.883 173.810 174.700 -0.012 0.000 1.033 202 T CA -0.688 61.385 62.100 -0.044 0.000 1.084 202 T CB 1.085 69.915 68.868 -0.064 0.000 0.979 202 T HN 0.783 nan 8.240 nan 0.000 0.532 203 P HA 0.085 nan 4.420 nan 0.000 0.230 203 P C 1.334 178.500 177.300 -0.223 0.000 1.168 203 P CA 0.319 63.303 63.100 -0.193 0.000 0.793 203 P CB 0.238 31.800 31.700 -0.230 0.000 0.851 204 K N 0.863 121.246 120.400 -0.028 0.000 2.077 204 K HA -0.222 4.007 4.320 -0.152 0.000 0.213 204 K C 2.528 179.161 176.600 0.054 0.000 1.051 204 K CA 1.495 57.817 56.287 0.057 0.000 0.929 204 K CB -0.235 32.282 32.500 0.028 0.000 0.715 204 K HN -0.141 nan 8.250 nan 0.000 0.451 205 R N 0.771 121.288 120.500 0.029 0.000 2.091 205 R HA -0.181 4.068 4.340 -0.152 0.000 0.238 205 R C 1.340 177.691 176.300 0.084 0.000 1.136 205 R CA 2.251 58.403 56.100 0.085 0.000 0.959 205 R CB -0.456 29.858 30.300 0.024 0.000 0.856 205 R HN 0.342 nan 8.270 nan 0.000 0.437 206 D N -0.442 119.937 120.400 -0.035 0.000 2.144 206 D HA -0.132 4.417 4.640 -0.152 0.000 0.200 206 D C 1.941 178.299 176.300 0.097 0.000 0.978 206 D CA 0.924 54.914 54.000 -0.017 0.000 0.833 206 D CB -0.375 40.349 40.800 -0.127 0.000 0.961 206 D HN 0.388 nan 8.370 nan 0.000 0.470 207 H N 0.436 119.558 119.070 0.088 0.000 2.321 207 H HA -0.081 4.384 4.556 -0.153 0.000 0.300 207 H C 2.222 177.608 175.328 0.097 0.000 1.087 207 H CA 0.562 56.652 56.048 0.070 0.000 1.319 207 H CB -0.580 29.201 29.762 0.031 0.000 1.379 207 H HN 0.118 nan 8.280 nan 0.000 0.501 208 L N 0.406 121.787 121.223 0.262 0.000 2.046 208 L HA -0.204 4.045 4.340 -0.152 0.000 0.208 208 L C 2.381 179.451 176.870 0.333 0.000 1.077 208 L CA 1.534 56.515 54.840 0.234 0.000 0.747 208 L CB -0.969 41.222 42.059 0.220 0.000 0.896 208 L HN 0.139 nan 8.230 nan 0.000 0.432 209 Y N 0.454 120.898 120.300 0.240 0.000 2.165 209 Y HA -0.261 4.196 4.550 -0.154 0.000 0.286 209 Y C 2.374 178.318 175.900 0.073 0.000 1.155 209 Y CA 2.102 60.287 58.100 0.141 0.000 1.164 209 Y CB -0.323 38.066 38.460 -0.119 0.000 0.978 209 Y HN 0.375 nan 8.280 nan 0.000 0.513 210 N N 0.149 118.901 118.700 0.087 0.000 2.171 210 N HA -0.143 4.506 4.740 -0.152 0.000 0.184 210 N C 1.875 177.363 175.510 -0.036 0.000 1.021 210 N CA 1.274 54.312 53.050 -0.020 0.000 0.854 210 N CB -0.730 37.804 38.487 0.080 0.000 0.994 210 N HN 0.409 nan 8.380 nan 0.000 0.426 211 L N 1.581 122.817 121.223 0.022 0.000 1.989 211 L HA -0.125 4.124 4.340 -0.152 0.000 0.211 211 L C 2.237 179.069 176.870 -0.063 0.000 1.071 211 L CA 1.403 56.238 54.840 -0.009 0.000 0.749 211 L CB -0.868 41.200 42.059 0.015 0.000 0.890 211 L HN 0.104 nan 8.230 nan 0.000 0.431 212 V N -2.602 117.277 119.914 -0.058 0.000 2.407 212 V HA -0.287 3.741 4.120 -0.152 0.000 0.248 212 V C 2.363 178.364 176.094 -0.154 0.000 1.055 212 V CA 1.959 64.188 62.300 -0.118 0.000 1.049 212 V CB -1.222 30.565 31.823 -0.060 0.000 0.662 212 V HN 0.682 nan 8.190 nan 0.000 0.455 213 Q N -0.069 119.615 119.800 -0.194 0.000 2.050 213 Q HA -0.226 4.022 4.340 -0.152 0.000 0.202 213 Q C 2.175 178.083 176.000 -0.153 0.000 0.980 213 Q CA 2.156 57.821 55.803 -0.230 0.000 0.840 213 Q CB -0.147 28.376 28.738 -0.359 0.000 0.898 213 Q HN 0.705 nan 8.270 nan 0.000 0.424 214 D N 0.141 120.468 120.400 -0.121 0.000 2.117 214 D HA -0.132 4.416 4.640 -0.152 0.000 0.197 214 D C 1.955 178.201 176.300 -0.089 0.000 0.987 214 D CA 0.913 54.862 54.000 -0.085 0.000 0.829 214 D CB -0.070 40.697 40.800 -0.054 0.000 0.961 214 D HN 0.275 nan 8.370 nan 0.000 0.460 215 L N 0.330 121.487 121.223 -0.111 0.000 2.093 215 L HA -0.100 4.149 4.340 -0.152 0.000 0.208 215 L C 2.605 179.389 176.870 -0.143 0.000 1.085 215 L CA 0.444 55.206 54.840 -0.130 0.000 0.755 215 L CB -0.297 41.654 42.059 -0.180 0.000 0.904 215 L HN 0.033 nan 8.230 nan 0.000 0.435 216 L N -0.168 120.963 121.223 -0.154 0.000 2.046 216 L HA -0.207 4.042 4.340 -0.152 0.000 0.208 216 L C 2.864 179.671 176.870 -0.105 0.000 1.077 216 L CA 1.242 55.997 54.840 -0.141 0.000 0.747 216 L CB -0.659 41.317 42.059 -0.139 0.000 0.896 216 L HN 0.256 nan 8.230 nan 0.000 0.432 217 A N -0.790 121.974 122.820 -0.094 0.000 2.019 217 A HA -0.208 4.020 4.320 -0.152 0.000 0.219 217 A C 1.581 179.129 177.584 -0.061 0.000 1.164 217 A CA 1.739 53.733 52.037 -0.072 0.000 0.644 217 A CB -0.362 18.598 19.000 -0.066 0.000 0.805 217 A HN 0.367 nan 8.150 nan 0.000 0.449 218 D N -1.294 119.067 120.400 -0.066 0.000 2.325 218 D HA 0.290 4.839 4.640 -0.152 0.000 0.225 218 D C 1.318 177.584 176.300 -0.055 0.000 1.096 218 D CA 0.931 54.899 54.000 -0.053 0.000 0.844 218 D CB 0.040 40.812 40.800 -0.048 0.000 0.925 218 D HN 0.550 nan 8.370 nan 0.000 0.513 219 G N 0.473 109.233 108.800 -0.067 0.000 2.162 219 G HA2 -0.306 3.563 3.960 -0.152 0.000 0.260 219 G HA3 -0.306 3.563 3.960 -0.152 0.000 0.260 219 G C 0.531 175.385 174.900 -0.077 0.000 0.976 219 G CA 0.234 45.295 45.100 -0.065 0.000 0.655 219 G HN 0.297 nan 8.290 nan 0.000 0.533 220 V N 2.683 122.537 119.914 -0.100 0.000 2.540 220 V HA 0.303 4.332 4.120 -0.152 0.000 0.297 220 V C -0.911 175.080 176.094 -0.172 0.000 1.024 220 V CA -0.438 61.789 62.300 -0.122 0.000 1.105 220 V CB 0.916 32.638 31.823 -0.169 0.000 0.938 220 V HN 0.319 nan 8.190 nan 0.000 0.482 221 P HA 0.342 nan 4.420 nan 0.000 0.273 221 P C -0.714 176.460 177.300 -0.210 0.000 1.428 221 P CA 0.226 63.261 63.100 -0.108 0.000 0.995 221 P CB 0.225 31.916 31.700 -0.015 0.000 1.286 222 I N 3.211 123.576 120.570 -0.341 0.000 2.447 222 I HA 0.221 4.300 4.170 -0.152 0.000 0.287 222 I C 0.745 176.688 176.117 -0.290 0.000 1.023 222 I CA -0.484 60.528 61.300 -0.480 0.000 1.083 222 I CB 2.365 39.917 38.000 -0.745 0.000 1.245 222 I HN 0.108 nan 8.210 nan 0.000 0.434 223 D N 4.205 124.444 120.400 -0.269 0.000 2.324 223 D HA 0.186 4.734 4.640 -0.152 0.000 0.212 223 D C 0.797 176.809 176.300 -0.481 0.000 0.984 223 D CA 0.589 54.404 54.000 -0.308 0.000 0.885 223 D CB 1.245 41.897 40.800 -0.247 0.000 0.996 223 D HN 0.683 nan 8.370 nan 0.000 0.505 224 G N -0.212 108.119 108.800 -0.782 0.000 2.649 224 G HA2 0.462 4.331 3.960 -0.152 0.000 0.290 224 G HA3 0.462 4.331 3.960 -0.152 0.000 0.290 224 G C -1.644 172.994 174.900 -0.437 0.000 1.426 224 G CA -0.437 44.193 45.100 -0.783 0.000 0.794 224 G HN -0.074 nan 8.290 nan 0.000 0.483 225 V N 0.012 119.841 119.914 -0.141 0.000 2.459 225 V HA 0.742 4.771 4.120 -0.152 0.000 0.295 225 V C 0.711 176.813 176.094 0.013 0.000 1.029 225 V CA -0.158 62.008 62.300 -0.223 0.000 0.874 225 V CB 1.641 32.966 31.823 -0.830 0.000 0.985 225 V HN 1.104 nan 8.190 nan 0.000 0.438 226 G N 2.900 111.680 108.800 -0.033 0.000 2.347 226 G HA2 0.473 4.341 3.960 -0.152 0.000 0.314 226 G HA3 0.473 4.341 3.960 -0.152 0.000 0.314 226 G C -0.447 174.289 174.900 -0.273 0.000 1.126 226 G CA -0.399 44.648 45.100 -0.088 0.000 0.929 226 G HN 0.765 nan 8.290 nan 0.000 0.441 227 H N 2.831 121.808 119.070 -0.155 0.000 2.640 227 H HA 0.140 4.602 4.556 -0.155 0.000 0.297 227 H C 0.717 175.923 175.328 -0.203 0.000 1.073 227 H CA -0.151 55.804 56.048 -0.154 0.000 1.305 227 H CB 2.121 31.799 29.762 -0.140 0.000 1.404 227 H HN 0.640 nan 8.280 nan 0.000 0.459 228 Q N 2.866 122.595 119.800 -0.119 0.000 2.135 228 Q HA -0.079 4.170 4.340 -0.152 0.000 0.204 228 Q C 1.081 176.857 176.000 -0.373 0.000 0.981 228 Q CA 1.110 56.733 55.803 -0.301 0.000 0.856 228 Q CB 0.127 28.721 28.738 -0.240 0.000 0.902 228 Q HN 0.889 nan 8.270 nan 0.000 0.425 229 A N 1.172 123.896 122.820 -0.159 0.000 2.739 229 A HA -0.177 4.052 4.320 -0.152 0.000 0.296 229 A C -0.709 176.818 177.584 -0.095 0.000 1.488 229 A CA 0.462 52.437 52.037 -0.103 0.000 0.746 229 A CB -2.259 16.677 19.000 -0.106 0.000 1.047 229 A HN 0.488 nan 8.150 nan 0.000 0.477 230 H N 0.278 119.425 119.070 0.129 0.000 2.982 230 H HA 0.438 4.900 4.556 -0.156 0.000 0.261 230 H C 0.881 176.332 175.328 0.205 0.000 1.603 230 H CA 0.866 57.028 56.048 0.190 0.000 1.398 230 H CB -0.286 29.607 29.762 0.218 0.000 1.693 230 H HN 0.823 nan 8.280 nan 0.000 0.535 231 I N -0.874 119.842 120.570 0.243 0.000 3.205 231 I HA 0.482 4.561 4.170 -0.152 0.000 0.310 231 I C -0.155 176.102 176.117 0.234 0.000 1.089 231 I CA -1.207 60.241 61.300 0.246 0.000 1.023 231 I CB 1.670 39.716 38.000 0.077 0.000 1.269 231 I HN 0.142 nan 8.210 nan 0.000 0.512 232 Q N 0.219 120.182 119.800 0.271 0.000 2.852 232 Q HA 0.497 4.746 4.340 -0.152 0.000 0.262 232 Q C 0.644 176.703 176.000 0.098 0.000 1.051 232 Q CA -0.808 55.107 55.803 0.186 0.000 0.894 232 Q CB 2.439 31.322 28.738 0.242 0.000 1.381 232 Q HN 0.616 nan 8.270 nan 0.000 0.501 233 I N 0.755 121.360 120.570 0.058 0.000 2.353 233 I HA -0.180 3.899 4.170 -0.152 0.000 0.248 233 I C 0.969 177.111 176.117 0.042 0.000 1.119 233 I CA 1.270 62.581 61.300 0.018 0.000 1.417 233 I CB -0.011 37.989 38.000 -0.000 0.000 1.078 233 I HN 0.697 nan 8.210 nan 0.000 0.421 234 D N -2.138 118.320 120.400 0.097 0.000 2.469 234 D HA -0.012 4.537 4.640 -0.152 0.000 0.215 234 D C -0.194 176.228 176.300 0.204 0.000 1.154 234 D CA -0.219 53.846 54.000 0.108 0.000 0.832 234 D CB 0.166 41.023 40.800 0.094 0.000 1.008 234 D HN 0.287 nan 8.370 nan 0.000 0.506 235 W N 1.208 122.503 121.300 -0.008 0.000 3.425 235 W HA 0.427 4.995 4.660 -0.154 0.000 0.318 235 W C -3.053 173.468 176.519 0.003 0.000 1.201 235 W CA -1.515 55.831 57.345 0.003 0.000 1.212 235 W CB 1.934 31.407 29.460 0.022 0.000 1.355 235 W HN -0.341 nan 8.180 nan 0.000 0.515 236 P HA 0.231 nan 4.420 nan 0.000 0.286 236 P C -0.076 177.011 177.300 -0.355 0.000 1.293 236 P CA 0.029 62.552 63.100 -0.962 0.000 0.770 236 P CB 0.590 31.702 31.700 -0.981 0.000 1.206 237 T N -2.359 112.032 114.554 -0.273 0.000 2.874 237 T HA 0.224 4.482 4.350 -0.152 0.000 0.281 237 T C 1.467 176.072 174.700 -0.159 0.000 0.994 237 T CA -0.502 61.510 62.100 -0.146 0.000 1.015 237 T CB 0.014 68.827 68.868 -0.092 0.000 1.028 237 T HN 0.052 nan 8.240 nan 0.000 0.523 238 I N 0.861 121.356 120.570 -0.125 0.000 2.163 238 I HA -0.136 3.943 4.170 -0.152 0.000 0.243 238 I C 2.289 178.333 176.117 -0.121 0.000 1.085 238 I CA 1.703 62.923 61.300 -0.133 0.000 1.347 238 I CB -1.408 36.528 38.000 -0.107 0.000 1.044 238 I HN 0.850 nan 8.210 nan 0.000 0.408 239 D N 0.603 120.944 120.400 -0.098 0.000 2.123 239 D HA -0.207 4.342 4.640 -0.152 0.000 0.196 239 D C 2.143 178.380 176.300 -0.104 0.000 0.992 239 D CA 1.318 55.266 54.000 -0.088 0.000 0.833 239 D CB 0.146 40.904 40.800 -0.070 0.000 0.954 239 D HN 0.374 nan 8.370 nan 0.000 0.455 240 E N -0.368 119.757 120.200 -0.126 0.000 2.072 240 E HA -0.133 4.126 4.350 -0.152 0.000 0.191 240 E C 2.310 178.824 176.600 -0.143 0.000 0.985 240 E CA 0.644 56.958 56.400 -0.142 0.000 0.801 240 E CB -0.002 29.585 29.700 -0.189 0.000 0.750 240 E HN 0.436 nan 8.360 nan 0.000 0.452 241 I N 0.809 121.282 120.570 -0.161 0.000 2.226 241 I HA -0.272 3.807 4.170 -0.152 0.000 0.245 241 I C 2.762 178.804 176.117 -0.125 0.000 1.100 241 I CA 1.011 62.219 61.300 -0.153 0.000 1.374 241 I CB -0.295 37.602 38.000 -0.172 0.000 1.057 241 I HN 0.051 nan 8.210 nan 0.000 0.413 242 R N 0.780 121.214 120.500 -0.111 0.000 2.070 242 R HA -0.168 4.081 4.340 -0.152 0.000 0.233 242 R C 2.309 178.562 176.300 -0.077 0.000 1.137 242 R CA 2.234 58.283 56.100 -0.084 0.000 0.945 242 R CB -0.397 29.859 30.300 -0.074 0.000 0.845 242 R HN 0.226 nan 8.270 nan 0.000 0.430 243 T N 0.127 114.626 114.554 -0.091 0.000 2.720 243 T HA -0.186 4.073 4.350 -0.152 0.000 0.268 243 T C 1.843 176.468 174.700 -0.124 0.000 1.037 243 T CA 1.758 63.793 62.100 -0.109 0.000 1.144 243 T CB -0.354 68.441 68.868 -0.122 0.000 0.864 243 T HN 0.336 nan 8.240 nan 0.000 0.444 244 S N 0.503 116.154 115.700 -0.082 0.000 2.348 244 S HA -0.069 4.310 4.470 -0.152 0.000 0.221 244 S C 2.159 176.832 174.600 0.122 0.000 1.033 244 S CA 1.239 59.440 58.200 0.001 0.000 1.010 244 S CB -0.376 62.913 63.200 0.148 0.000 0.891 244 S HN 0.405 nan 8.310 nan 0.000 0.442 245 M N 0.695 120.342 119.600 0.077 0.000 2.117 245 M HA -0.108 4.281 4.480 -0.152 0.000 0.262 245 M C 2.221 178.577 176.300 0.094 0.000 1.065 245 M CA 1.580 56.949 55.300 0.114 0.000 1.114 245 M CB -0.555 32.010 32.600 -0.058 0.000 1.361 245 M HN 0.430 nan 8.290 nan 0.000 0.408 246 E N 0.148 120.349 120.200 0.002 0.000 2.110 246 E HA -0.181 4.077 4.350 -0.152 0.000 0.193 246 E C 2.002 178.573 176.600 -0.048 0.000 0.988 246 E CA 1.238 57.628 56.400 -0.017 0.000 0.804 246 E CB -0.121 29.552 29.700 -0.046 0.000 0.745 246 E HN 0.509 nan 8.360 nan 0.000 0.458 247 M N -0.250 119.254 119.600 -0.159 0.000 2.080 247 M HA -0.170 4.219 4.480 -0.152 0.000 0.260 247 M C 1.869 178.055 176.300 -0.189 0.000 1.068 247 M CA 1.579 56.684 55.300 -0.324 0.000 1.109 247 M CB -0.229 31.945 32.600 -0.711 0.000 1.342 247 M HN 0.095 nan 8.290 nan 0.000 0.405 248 F N -0.082 119.942 119.950 0.123 0.000 2.259 248 F HA -0.019 4.422 4.527 -0.144 0.000 0.298 248 F C 2.596 178.450 175.800 0.091 0.000 1.088 248 F CA 1.077 59.166 58.000 0.149 0.000 1.358 248 F CB -1.085 38.000 39.000 0.141 0.000 1.040 248 F HN 0.105 nan 8.300 nan 0.000 0.505 249 A N 0.331 123.278 122.820 0.211 0.000 1.972 249 A HA -0.048 4.181 4.320 -0.152 0.000 0.219 249 A C 2.561 180.198 177.584 0.089 0.000 1.169 249 A CA 1.617 53.732 52.037 0.130 0.000 0.635 249 A CB -1.557 17.499 19.000 0.094 0.000 0.810 249 A HN 0.392 nan 8.150 nan 0.000 0.446 250 G N -0.457 108.388 108.800 0.075 0.000 2.470 250 G HA2 -0.077 3.792 3.960 -0.152 0.000 0.220 250 G HA3 -0.077 3.792 3.960 -0.152 0.000 0.220 250 G C 1.270 176.209 174.900 0.065 0.000 1.121 250 G CA 0.848 45.982 45.100 0.057 0.000 0.766 250 G HN 0.468 nan 8.290 nan 0.000 0.553 251 L N 0.186 121.463 121.223 0.090 0.000 2.591 251 L HA 0.268 4.516 4.340 -0.152 0.000 0.228 251 L C 1.823 178.708 176.870 0.025 0.000 1.133 251 L CA 0.348 55.216 54.840 0.046 0.000 0.880 251 L CB -0.014 42.073 42.059 0.046 0.000 1.033 251 L HN 0.332 nan 8.230 nan 0.000 0.450 252 G N 0.858 109.681 108.800 0.039 0.000 2.149 252 G HA2 -0.251 3.618 3.960 -0.152 0.000 0.235 252 G HA3 -0.251 3.618 3.960 -0.152 0.000 0.235 252 G C -0.088 174.817 174.900 0.008 0.000 1.018 252 G CA -0.147 44.964 45.100 0.019 0.000 0.728 252 G HN 0.233 nan 8.290 nan 0.000 0.508 253 L N -0.090 121.155 121.223 0.037 0.000 2.331 253 L HA 0.623 4.872 4.340 -0.152 0.000 0.275 253 L C 0.250 177.140 176.870 0.033 0.000 1.022 253 L CA -1.147 53.693 54.840 -0.001 0.000 0.812 253 L CB 1.489 43.554 42.059 0.010 0.000 1.257 253 L HN 0.166 nan 8.230 nan 0.000 0.435 254 D N 1.185 121.570 120.400 -0.025 0.000 2.283 254 D HA 0.214 4.763 4.640 -0.152 0.000 0.248 254 D C -0.772 175.623 176.300 0.158 0.000 1.072 254 D CA -0.125 53.916 54.000 0.068 0.000 0.929 254 D CB 0.857 41.707 40.800 0.083 0.000 1.182 254 D HN 0.340 nan 8.370 nan 0.000 0.433 255 N N 2.067 120.893 118.700 0.209 0.000 2.319 255 N HA 0.364 5.013 4.740 -0.152 0.000 0.305 255 N C -0.958 174.661 175.510 0.182 0.000 1.103 255 N CA -0.512 52.687 53.050 0.248 0.000 0.815 255 N CB 1.844 40.427 38.487 0.160 0.000 1.288 255 N HN 0.469 nan 8.380 nan 0.000 0.493 256 Q N 0.576 120.463 119.800 0.145 0.000 2.309 256 Q HA 0.363 4.612 4.340 -0.152 0.000 0.273 256 Q C -1.290 174.612 176.000 -0.162 0.000 1.040 256 Q CA -0.733 55.006 55.803 -0.107 0.000 0.834 256 Q CB 2.855 31.432 28.738 -0.270 0.000 1.345 256 Q HN 0.244 nan 8.270 nan 0.000 0.414 257 V N 2.214 121.912 119.914 -0.360 0.000 2.364 257 V HA 0.147 4.176 4.120 -0.152 0.000 0.272 257 V C 1.080 176.983 176.094 -0.318 0.000 1.036 257 V CA 0.341 62.413 62.300 -0.380 0.000 0.880 257 V CB 0.949 32.371 31.823 -0.668 0.000 0.991 257 V HN 1.053 nan 8.190 nan 0.000 0.460 258 T N 0.652 115.052 114.554 -0.255 0.000 3.023 258 T HA 0.200 4.459 4.350 -0.152 0.000 0.249 258 T C 0.618 175.220 174.700 -0.163 0.000 1.050 258 T CA 0.118 62.081 62.100 -0.228 0.000 1.088 258 T CB 0.186 68.894 68.868 -0.266 0.000 0.946 258 T HN 0.618 nan 8.240 nan 0.000 0.480 259 E N 1.060 121.100 120.200 -0.267 0.000 4.017 259 E HA 0.334 4.593 4.350 -0.152 0.000 0.205 259 E C -1.112 175.374 176.600 -0.189 0.000 1.054 259 E CA -0.496 55.764 56.400 -0.233 0.000 1.398 259 E CB 0.747 29.886 29.700 -0.935 0.000 1.164 259 E HN 0.217 nan 8.360 nan 0.000 0.445 260 L N 2.926 124.137 121.223 -0.020 0.000 2.513 260 L HA 0.117 4.366 4.340 -0.152 0.000 0.272 260 L C -0.705 176.445 176.870 0.466 0.000 1.187 260 L CA 0.669 55.563 54.840 0.091 0.000 0.895 260 L CB 0.080 42.103 42.059 -0.060 0.000 1.147 260 L HN 0.170 nan 8.230 nan 0.000 0.483 261 D N 3.059 123.700 120.400 0.402 0.000 2.886 261 D HA 0.342 4.891 4.640 -0.152 0.000 0.216 261 D C -1.324 175.137 176.300 0.267 0.000 1.256 261 D CA -0.522 53.751 54.000 0.455 0.000 0.844 261 D CB 1.235 42.324 40.800 0.482 0.000 1.669 261 D HN 0.185 nan 8.370 nan 0.000 0.513 262 V N 1.288 121.317 119.914 0.191 0.000 2.277 262 V HA 0.450 4.479 4.120 -0.152 0.000 0.269 262 V C 0.575 176.692 176.094 0.038 0.000 1.036 262 V CA -0.700 61.630 62.300 0.049 0.000 0.821 262 V CB 0.707 32.436 31.823 -0.156 0.000 1.052 262 V HN 0.719 nan 8.190 nan 0.000 0.462 263 S N 3.824 119.550 115.700 0.044 0.000 2.579 263 S HA 0.308 4.687 4.470 -0.152 0.000 0.275 263 S C 1.047 175.566 174.600 -0.135 0.000 1.345 263 S CA -0.320 57.867 58.200 -0.022 0.000 1.031 263 S CB 0.640 63.874 63.200 0.057 0.000 0.892 263 S HN 0.623 nan 8.310 nan 0.000 0.529 264 L N 2.539 123.528 121.223 -0.389 0.000 2.509 264 L HA 0.185 4.434 4.340 -0.152 0.000 0.222 264 L C -0.402 176.134 176.870 -0.556 0.000 1.123 264 L CA 0.151 54.657 54.840 -0.556 0.000 0.856 264 L CB -0.222 41.334 42.059 -0.838 0.000 0.985 264 L HN 0.612 nan 8.230 nan 0.000 0.456 265 Y N -0.892 119.403 120.300 -0.008 0.000 2.631 265 Y HA 0.649 5.107 4.550 -0.153 0.000 0.328 265 Y C 1.003 176.887 175.900 -0.027 0.000 1.118 265 Y CA -1.065 57.010 58.100 -0.042 0.000 1.206 265 Y CB 0.223 38.629 38.460 -0.091 0.000 1.337 265 Y HN -0.198 nan 8.280 nan 0.000 0.515 266 G N -0.642 108.227 108.800 0.115 0.000 2.714 266 G HA2 0.228 4.097 3.960 -0.152 0.000 0.197 266 G HA3 0.228 4.097 3.960 -0.152 0.000 0.197 266 G C -1.612 173.308 174.900 0.034 0.000 1.449 266 G CA -0.455 44.663 45.100 0.030 0.000 1.065 266 G HN 0.629 nan 8.290 nan 0.000 0.575 267 W N 1.459 122.611 121.300 -0.247 0.000 3.042 267 W HA 0.425 4.996 4.660 -0.149 0.000 0.337 267 W C -2.120 174.208 176.519 -0.318 0.000 1.086 267 W CA -1.519 55.638 57.345 -0.315 0.000 1.236 267 W CB 1.421 30.684 29.460 -0.328 0.000 1.381 267 W HN 0.447 nan 8.180 nan 0.000 0.472 268 P HA 0.175 nan 4.420 nan 0.000 0.272 268 P C -2.415 174.274 177.300 -1.019 0.000 1.240 268 P CA -0.820 61.047 63.100 -2.054 0.000 0.791 268 P CB 0.405 30.752 31.700 -2.255 0.000 0.978 269 P HA 0.139 nan 4.420 nan 0.000 0.238 269 P C -0.191 176.784 177.300 -0.542 0.000 1.729 269 P CA 0.416 63.246 63.100 -0.451 0.000 1.055 269 P CB 0.113 31.655 31.700 -0.263 0.000 1.980 270 R N 2.413 122.637 120.500 -0.459 0.000 2.628 270 R HA 0.512 4.761 4.340 -0.152 0.000 0.288 270 R C -2.242 173.865 176.300 -0.321 0.000 0.980 270 R CA -1.695 54.167 56.100 -0.396 0.000 0.891 270 R CB 2.183 32.305 30.300 -0.296 0.000 1.188 270 R HN 0.236 nan 8.270 nan 0.000 0.450 271 P HA 0.365 nan 4.420 nan 0.000 0.288 271 P C -1.343 175.554 177.300 -0.672 0.000 1.267 271 P CA -0.553 62.297 63.100 -0.416 0.000 0.815 271 P CB 1.774 33.277 31.700 -0.328 0.000 0.989 272 A N 2.770 125.151 122.820 -0.732 0.000 2.303 272 A HA 0.579 4.807 4.320 -0.152 0.000 0.317 272 A C -0.320 176.956 177.584 -0.512 0.000 1.149 272 A CA -0.689 50.747 52.037 -1.001 0.000 0.822 272 A CB 0.086 18.572 19.000 -0.857 0.000 1.131 272 A HN 0.455 nan 8.150 nan 0.000 0.493 273 F N 2.428 122.365 119.950 -0.021 0.000 2.484 273 F HA 0.236 4.671 4.527 -0.153 0.000 0.360 273 F C -0.727 175.085 175.800 0.021 0.000 1.101 273 F CA -1.061 56.959 58.000 0.033 0.000 1.251 273 F CB 0.673 39.717 39.000 0.074 0.000 1.132 273 F HN 0.507 nan 8.300 nan 0.000 0.570 274 P HA -0.098 nan 4.420 nan 0.000 0.215 274 P C 0.259 177.641 177.300 0.136 0.000 1.153 274 P CA 1.492 64.653 63.100 0.101 0.000 0.853 274 P CB 0.023 31.767 31.700 0.074 0.000 0.788 275 T N -6.109 108.548 114.554 0.172 0.000 2.887 275 T HA 0.300 4.559 4.350 -0.152 0.000 0.292 275 T C 0.454 175.278 174.700 0.208 0.000 1.087 275 T CA -0.714 61.493 62.100 0.179 0.000 1.009 275 T CB 1.017 69.972 68.868 0.145 0.000 1.203 275 T HN -0.181 nan 8.240 nan 0.000 0.518 276 Y N 0.898 121.271 120.300 0.121 0.000 2.163 276 Y HA -0.055 4.404 4.550 -0.152 0.000 0.288 276 Y C 1.950 177.916 175.900 0.109 0.000 1.136 276 Y CA 2.071 60.250 58.100 0.131 0.000 1.147 276 Y CB -0.393 38.137 38.460 0.116 0.000 0.987 276 Y HN 0.709 nan 8.280 nan 0.000 0.509 277 D N -0.113 120.415 120.400 0.213 0.000 2.221 277 D HA -0.163 4.386 4.640 -0.152 0.000 0.204 277 D C 2.026 178.334 176.300 0.013 0.000 0.982 277 D CA 1.271 55.341 54.000 0.117 0.000 0.857 277 D CB -0.466 40.404 40.800 0.117 0.000 0.934 277 D HN 0.450 nan 8.370 nan 0.000 0.475 278 A N 0.208 123.033 122.820 0.008 0.000 2.209 278 A HA 0.037 4.266 4.320 -0.152 0.000 0.212 278 A C 1.123 178.517 177.584 -0.316 0.000 1.158 278 A CA -0.033 51.987 52.037 -0.029 0.000 0.742 278 A CB -0.388 18.686 19.000 0.123 0.000 0.790 278 A HN 0.169 nan 8.150 nan 0.000 0.472 279 I N 2.648 122.943 120.570 -0.459 0.000 2.452 279 I HA 0.139 4.218 4.170 -0.152 0.000 0.287 279 I C -1.943 173.828 176.117 -0.576 0.000 1.079 279 I CA -1.773 58.981 61.300 -0.908 0.000 1.387 279 I CB 0.913 38.438 38.000 -0.791 0.000 1.404 279 I HN 0.151 nan 8.210 nan 0.000 0.522 280 P HA 0.065 nan 4.420 nan 0.000 0.275 280 P C -0.098 177.103 177.300 -0.164 0.000 1.228 280 P CA -0.406 62.520 63.100 -0.289 0.000 0.786 280 P CB 1.035 32.593 31.700 -0.235 0.000 0.927 281 Q N 1.302 121.114 119.800 0.019 0.000 2.181 281 Q HA -0.197 4.051 4.340 -0.152 0.000 0.205 281 Q C 1.756 177.801 176.000 0.074 0.000 0.980 281 Q CA 1.433 57.327 55.803 0.151 0.000 0.862 281 Q CB -0.457 28.345 28.738 0.106 0.000 0.905 281 Q HN 0.616 nan 8.270 nan 0.000 0.429 282 E N 0.883 121.080 120.200 -0.005 0.000 2.130 282 E HA -0.223 4.036 4.350 -0.152 0.000 0.196 282 E C 1.767 178.340 176.600 -0.046 0.000 0.998 282 E CA 0.947 57.342 56.400 -0.009 0.000 0.806 282 E CB 0.176 29.867 29.700 -0.015 0.000 0.738 282 E HN 0.182 nan 8.360 nan 0.000 0.459 283 R N -0.313 120.088 120.500 -0.165 0.000 2.070 283 R HA -0.134 4.115 4.340 -0.152 0.000 0.233 283 R C 2.464 178.620 176.300 -0.239 0.000 1.137 283 R CA 1.283 57.218 56.100 -0.276 0.000 0.945 283 R CB -1.135 28.846 30.300 -0.533 0.000 0.845 283 R HN 0.268 nan 8.270 nan 0.000 0.430 284 F N 1.686 121.598 119.950 -0.065 0.000 2.216 284 F HA -0.156 4.278 4.527 -0.154 0.000 0.300 284 F C 2.677 178.492 175.800 0.025 0.000 1.085 284 F CA 1.093 59.081 58.000 -0.020 0.000 1.326 284 F CB -0.437 38.547 39.000 -0.028 0.000 1.027 284 F HN -0.013 nan 8.300 nan 0.000 0.497 285 Q N 0.009 119.917 119.800 0.180 0.000 2.079 285 Q HA -0.061 4.188 4.340 -0.152 0.000 0.200 285 Q C 2.575 178.634 176.000 0.098 0.000 0.974 285 Q CA 1.408 57.289 55.803 0.130 0.000 0.840 285 Q CB -0.922 27.871 28.738 0.092 0.000 0.898 285 Q HN 0.406 nan 8.270 nan 0.000 0.430 286 A N 0.777 123.632 122.820 0.058 0.000 1.933 286 A HA -0.230 3.999 4.320 -0.152 0.000 0.218 286 A C 2.066 179.687 177.584 0.062 0.000 1.175 286 A CA 1.695 53.756 52.037 0.041 0.000 0.628 286 A CB -0.558 18.445 19.000 0.005 0.000 0.814 286 A HN 0.439 nan 8.150 nan 0.000 0.444 287 Q N -0.499 119.349 119.800 0.080 0.000 2.124 287 Q HA -0.116 4.133 4.340 -0.152 0.000 0.202 287 Q C 2.142 178.291 176.000 0.248 0.000 0.977 287 Q CA 1.471 57.358 55.803 0.139 0.000 0.850 287 Q CB -0.333 28.516 28.738 0.186 0.000 0.901 287 Q HN 0.602 nan 8.270 nan 0.000 0.429 288 A N 1.114 124.072 122.820 0.230 0.000 1.902 288 A HA -0.213 4.016 4.320 -0.152 0.000 0.217 288 A C 1.682 179.380 177.584 0.191 0.000 1.181 288 A CA 1.751 53.925 52.037 0.228 0.000 0.623 288 A CB -0.562 18.541 19.000 0.173 0.000 0.818 288 A HN 0.468 nan 8.150 nan 0.000 0.443 289 D N -0.724 119.755 120.400 0.132 0.000 2.144 289 D HA -0.146 4.403 4.640 -0.152 0.000 0.199 289 D C 2.103 178.456 176.300 0.088 0.000 0.984 289 D CA 1.500 55.558 54.000 0.096 0.000 0.834 289 D CB -0.258 40.581 40.800 0.065 0.000 0.955 289 D HN 0.377 nan 8.370 nan 0.000 0.465 290 R N 0.266 120.811 120.500 0.075 0.000 2.073 290 R HA -0.166 4.082 4.340 -0.152 0.000 0.234 290 R C 2.104 178.417 176.300 0.022 0.000 1.134 290 R CA 1.307 57.412 56.100 0.009 0.000 0.952 290 R CB -1.182 29.090 30.300 -0.046 0.000 0.850 290 R HN 0.171 nan 8.270 nan 0.000 0.433 291 Y N 0.601 120.967 120.300 0.110 0.000 2.224 291 Y HA -0.149 4.307 4.550 -0.156 0.000 0.289 291 Y C 2.250 178.264 175.900 0.190 0.000 1.146 291 Y CA 2.050 60.261 58.100 0.186 0.000 1.182 291 Y CB -0.680 37.872 38.460 0.153 0.000 0.983 291 Y HN 0.324 nan 8.280 nan 0.000 0.524 292 N N -0.066 118.798 118.700 0.273 0.000 2.084 292 N HA -0.203 4.446 4.740 -0.152 0.000 0.190 292 N C 1.679 177.279 175.510 0.151 0.000 1.030 292 N CA 1.881 55.048 53.050 0.195 0.000 0.849 292 N CB -0.196 38.369 38.487 0.130 0.000 1.012 292 N HN 0.386 nan 8.380 nan 0.000 0.423 293 Q N -0.654 119.195 119.800 0.080 0.000 2.084 293 Q HA -0.129 4.120 4.340 -0.152 0.000 0.202 293 Q C 1.939 177.891 176.000 -0.080 0.000 0.978 293 Q CA 1.047 56.853 55.803 0.005 0.000 0.844 293 Q CB -0.169 28.555 28.738 -0.023 0.000 0.898 293 Q HN 0.331 nan 8.270 nan 0.000 0.426 294 L N -0.408 120.745 121.223 -0.118 0.000 1.994 294 L HA -0.158 4.090 4.340 -0.152 0.000 0.208 294 L C 1.885 178.349 176.870 -0.677 0.000 1.071 294 L CA 1.770 56.346 54.840 -0.440 0.000 0.745 294 L CB -0.436 41.405 42.059 -0.363 0.000 0.892 294 L HN 0.121 nan 8.230 nan 0.000 0.431 295 F N -0.336 119.474 119.950 -0.233 0.000 2.325 295 F HA -0.106 4.327 4.527 -0.157 0.000 0.299 295 F C 2.489 178.335 175.800 0.077 0.000 1.090 295 F CA 1.023 59.008 58.000 -0.024 0.000 1.392 295 F CB -0.350 38.755 39.000 0.175 0.000 1.053 295 F HN 0.198 nan 8.300 nan 0.000 0.521 296 E N -0.024 120.276 120.200 0.168 0.000 2.072 296 E HA -0.220 4.039 4.350 -0.152 0.000 0.191 296 E C 2.134 178.773 176.600 0.064 0.000 0.985 296 E CA 0.927 57.411 56.400 0.139 0.000 0.801 296 E CB -0.220 29.533 29.700 0.088 0.000 0.750 296 E HN 0.265 nan 8.360 nan 0.000 0.452 297 L N 0.192 121.372 121.223 -0.073 0.000 1.994 297 L HA -0.199 4.050 4.340 -0.152 0.000 0.208 297 L C 1.950 178.818 176.870 -0.002 0.000 1.071 297 L CA 1.761 56.540 54.840 -0.101 0.000 0.745 297 L CB -0.776 41.137 42.059 -0.242 0.000 0.892 297 L HN 0.135 nan 8.230 nan 0.000 0.431 298 Y N 0.481 120.716 120.300 -0.109 0.000 2.193 298 Y HA -0.261 4.203 4.550 -0.143 0.000 0.285 298 Y C 2.773 178.788 175.900 0.192 0.000 1.166 298 Y CA 1.582 59.593 58.100 -0.149 0.000 1.181 298 Y CB -0.973 37.169 38.460 -0.529 0.000 0.976 298 Y HN 0.448 nan 8.280 nan 0.000 0.520 299 E N 0.031 120.482 120.200 0.418 0.000 2.106 299 E HA -0.211 4.048 4.350 -0.152 0.000 0.192 299 E C 2.233 178.973 176.600 0.234 0.000 0.984 299 E CA 0.910 57.543 56.400 0.388 0.000 0.806 299 E CB -0.071 29.846 29.700 0.361 0.000 0.750 299 E HN 0.580 nan 8.360 nan 0.000 0.458 300 E N 0.299 120.597 120.200 0.164 0.000 2.153 300 E HA -0.186 4.073 4.350 -0.152 0.000 0.194 300 E C 1.316 177.977 176.600 0.101 0.000 0.988 300 E CA 0.855 57.317 56.400 0.104 0.000 0.811 300 E CB 0.075 29.812 29.700 0.061 0.000 0.746 300 E HN 0.302 nan 8.360 nan 0.000 0.466 301 L N 1.552 122.850 121.223 0.124 0.000 2.741 301 L HA 0.085 4.334 4.340 -0.152 0.000 0.237 301 L C 1.074 178.030 176.870 0.144 0.000 1.178 301 L CA -0.076 54.826 54.840 0.104 0.000 0.973 301 L CB 0.195 42.293 42.059 0.066 0.000 1.255 301 L HN 0.087 nan 8.230 nan 0.000 0.498 302 D N 0.995 121.524 120.400 0.214 0.000 2.389 302 D HA -0.205 4.344 4.640 -0.152 0.000 0.221 302 D C 1.722 178.127 176.300 0.175 0.000 0.974 302 D CA 1.144 55.309 54.000 0.274 0.000 0.923 302 D CB 0.249 41.199 40.800 0.251 0.000 0.892 302 D HN 0.274 nan 8.370 nan 0.000 0.518 303 A N 0.231 123.124 122.820 0.121 0.000 2.067 303 A HA -0.043 4.185 4.320 -0.152 0.000 0.217 303 A C 1.393 179.030 177.584 0.089 0.000 1.156 303 A CA 0.932 53.024 52.037 0.092 0.000 0.683 303 A CB 0.167 19.208 19.000 0.069 0.000 0.808 303 A HN 0.143 nan 8.150 nan 0.000 0.455 304 D N -1.296 119.159 120.400 0.092 0.000 2.503 304 D HA 0.234 4.783 4.640 -0.152 0.000 0.218 304 D C -0.441 175.909 176.300 0.083 0.000 1.183 304 D CA 0.053 54.104 54.000 0.085 0.000 0.827 304 D CB 0.737 41.582 40.800 0.075 0.000 1.034 304 D HN 0.279 nan 8.370 nan 0.000 0.510 305 L N 1.840 123.116 121.223 0.088 0.000 2.343 305 L HA 0.172 4.421 4.340 -0.152 0.000 0.278 305 L C 1.001 177.938 176.870 0.113 0.000 0.996 305 L CA -0.122 54.732 54.840 0.023 0.000 0.831 305 L CB 1.780 43.777 42.059 -0.103 0.000 1.232 305 L HN -0.174 nan 8.230 nan 0.000 0.413 306 S N 1.197 116.951 115.700 0.089 0.000 2.497 306 S HA 0.161 4.540 4.470 -0.152 0.000 0.218 306 S C 0.480 175.163 174.600 0.138 0.000 1.023 306 S CA -0.175 58.115 58.200 0.150 0.000 0.913 306 S CB 0.497 63.790 63.200 0.154 0.000 0.800 306 S HN 0.486 nan 8.310 nan 0.000 0.505 307 S N -0.192 115.493 115.700 -0.024 0.000 2.537 307 S HA 0.648 5.027 4.470 -0.152 0.000 0.271 307 S C -1.946 172.456 174.600 -0.331 0.000 1.148 307 S CA -0.505 57.652 58.200 -0.072 0.000 0.868 307 S CB 1.902 65.063 63.200 -0.065 0.000 1.115 307 S HN 0.217 nan 8.310 nan 0.000 0.461 308 V N 3.661 123.382 119.914 -0.322 0.000 2.488 308 V HA 0.538 4.567 4.120 -0.152 0.000 0.293 308 V C -0.518 175.412 176.094 -0.273 0.000 1.027 308 V CA -0.425 61.559 62.300 -0.527 0.000 0.862 308 V CB 1.681 32.975 31.823 -0.882 0.000 1.008 308 V HN 0.939 nan 8.190 nan 0.000 0.428 309 T N 5.386 119.787 114.554 -0.255 0.000 2.807 309 T HA 0.663 4.921 4.350 -0.152 0.000 0.279 309 T C -0.552 174.120 174.700 -0.047 0.000 0.993 309 T CA -0.220 61.841 62.100 -0.065 0.000 0.970 309 T CB 0.997 69.860 68.868 -0.010 0.000 0.950 309 T HN 0.238 nan 8.240 nan 0.000 0.441 310 F N 1.258 121.354 119.950 0.243 0.000 2.384 310 F HA 0.291 4.723 4.527 -0.158 0.000 0.338 310 F C 0.763 176.771 175.800 0.348 0.000 1.103 310 F CA -0.849 57.365 58.000 0.356 0.000 1.157 310 F CB 0.915 40.134 39.000 0.365 0.000 1.167 310 F HN 0.602 nan 8.300 nan 0.000 0.529 311 W N 4.742 126.320 121.300 0.463 0.000 1.564 311 W HA 0.439 4.979 4.660 -0.200 0.000 0.448 311 W C 0.035 176.814 176.519 0.435 0.000 0.601 311 W CA 0.196 57.733 57.345 0.320 0.000 2.326 311 W CB -0.347 29.309 29.460 0.326 0.000 1.355 311 W HN 0.669 nan 8.180 nan 0.000 0.382 312 G N 0.357 109.172 108.800 0.024 0.000 2.368 312 G HA2 -0.010 3.859 3.960 -0.152 0.000 0.302 312 G HA3 -0.010 3.859 3.960 -0.152 0.000 0.302 312 G C -0.402 174.036 174.900 -0.771 0.000 1.329 312 G CA -0.680 44.243 45.100 -0.295 0.000 0.935 312 G HN 0.107 nan 8.290 nan 0.000 0.590 313 I N 0.335 120.503 120.570 -0.671 0.000 3.196 313 I HA 0.551 4.630 4.170 -0.152 0.000 0.248 313 I C 1.345 177.272 176.117 -0.317 0.000 1.105 313 I CA 0.712 61.751 61.300 -0.435 0.000 1.482 313 I CB 0.158 38.050 38.000 -0.179 0.000 1.400 313 I HN 0.780 nan 8.210 nan 0.000 0.464 314 A N 0.197 122.994 122.820 -0.039 0.000 2.430 314 A HA 0.373 4.602 4.320 -0.152 0.000 0.300 314 A C -0.305 177.569 177.584 0.483 0.000 1.124 314 A CA -0.434 51.750 52.037 0.245 0.000 0.766 314 A CB 0.851 19.927 19.000 0.127 0.000 1.328 314 A HN 0.192 nan 8.150 nan 0.000 0.424 315 D N 0.909 121.574 120.400 0.442 0.000 2.389 315 D HA -0.148 4.401 4.640 -0.152 0.000 0.221 315 D C 1.402 177.806 176.300 0.173 0.000 0.974 315 D CA 1.450 55.653 54.000 0.339 0.000 0.923 315 D CB 0.042 40.972 40.800 0.217 0.000 0.892 315 D HN 0.640 nan 8.370 nan 0.000 0.518 316 N N -0.145 118.604 118.700 0.082 0.000 2.409 316 N HA -0.171 4.478 4.740 -0.152 0.000 0.179 316 N C 0.155 175.794 175.510 0.214 0.000 1.032 316 N CA 0.589 53.670 53.050 0.053 0.000 0.898 316 N CB -0.185 38.263 38.487 -0.065 0.000 0.971 316 N HN 0.265 nan 8.380 nan 0.000 0.441 317 H N -0.598 118.592 119.070 0.200 0.000 2.991 317 H HA 0.449 4.911 4.556 -0.157 0.000 0.304 317 H C -1.623 173.930 175.328 0.374 0.000 1.040 317 H CA -0.412 55.775 56.048 0.232 0.000 1.410 317 H CB 1.009 30.868 29.762 0.162 0.000 1.529 317 H HN 0.017 nan 8.280 nan 0.000 0.509 318 T N 5.272 119.892 114.554 0.110 0.000 3.105 318 T HA 0.059 4.318 4.350 -0.152 0.000 0.321 318 T C 0.382 175.230 174.700 0.248 0.000 1.135 318 T CA -0.630 61.649 62.100 0.297 0.000 1.053 318 T CB 0.309 69.355 68.868 0.298 0.000 1.133 318 T HN 0.719 nan 8.240 nan 0.000 0.463 319 W N 5.949 127.326 121.300 0.128 0.000 2.538 319 W HA 0.052 4.636 4.660 -0.127 0.000 0.254 319 W C 0.676 177.283 176.519 0.147 0.000 1.249 319 W CA 0.224 57.653 57.345 0.142 0.000 1.253 319 W CB -1.176 28.433 29.460 0.249 0.000 1.130 319 W HN 0.633 nan 8.180 nan 0.000 0.618 320 L N 0.945 122.009 121.223 -0.266 0.000 2.275 320 L HA -0.160 4.088 4.340 -0.152 0.000 0.215 320 L C 2.150 178.953 176.870 -0.113 0.000 1.119 320 L CA 1.315 55.924 54.840 -0.385 0.000 0.790 320 L CB -0.729 41.227 42.059 -0.172 0.000 0.919 320 L HN -0.164 nan 8.230 nan 0.000 0.443 321 D N 0.160 120.564 120.400 0.005 0.000 2.144 321 D HA -0.159 4.389 4.640 -0.152 0.000 0.200 321 D C 1.746 178.067 176.300 0.035 0.000 0.978 321 D CA 1.034 55.067 54.000 0.056 0.000 0.833 321 D CB -0.057 40.798 40.800 0.092 0.000 0.961 321 D HN 0.304 nan 8.370 nan 0.000 0.470 322 D N 0.644 121.067 120.400 0.038 0.000 2.117 322 D HA -0.109 4.440 4.640 -0.152 0.000 0.197 322 D C 2.168 178.486 176.300 0.030 0.000 0.987 322 D CA 0.699 54.732 54.000 0.054 0.000 0.829 322 D CB -0.092 40.777 40.800 0.114 0.000 0.961 322 D HN 0.176 nan 8.370 nan 0.000 0.460 323 R N 0.848 121.332 120.500 -0.027 0.000 2.081 323 R HA -0.041 4.208 4.340 -0.152 0.000 0.235 323 R C 2.394 178.735 176.300 0.068 0.000 1.131 323 R CA 1.273 57.394 56.100 0.035 0.000 0.960 323 R CB -0.287 29.963 30.300 -0.083 0.000 0.856 323 R HN 0.098 nan 8.270 nan 0.000 0.436 324 A N 1.034 123.853 122.820 -0.002 0.000 1.877 324 A HA -0.192 4.037 4.320 -0.152 0.000 0.216 324 A C 2.084 179.646 177.584 -0.035 0.000 1.186 324 A CA 1.413 53.421 52.037 -0.048 0.000 0.620 324 A CB -0.423 18.566 19.000 -0.018 0.000 0.822 324 A HN 0.207 nan 8.150 nan 0.000 0.443 325 R N -0.783 119.712 120.500 -0.009 0.000 2.083 325 R HA -0.183 4.066 4.340 -0.152 0.000 0.237 325 R C 2.353 178.624 176.300 -0.047 0.000 1.137 325 R CA 1.644 57.731 56.100 -0.021 0.000 0.951 325 R CB -0.350 29.950 30.300 0.001 0.000 0.851 325 R HN 0.810 nan 8.270 nan 0.000 0.434 326 E N -0.151 120.022 120.200 -0.046 0.000 2.097 326 E HA -0.232 4.026 4.350 -0.152 0.000 0.196 326 E C 0.930 177.340 176.600 -0.316 0.000 1.000 326 E CA 1.473 57.771 56.400 -0.171 0.000 0.804 326 E CB -0.009 29.576 29.700 -0.191 0.000 0.740 326 E HN 0.435 nan 8.360 nan 0.000 0.454 327 Y N -0.393 119.799 120.300 -0.180 0.000 2.457 327 Y HA 0.225 4.683 4.550 -0.153 0.000 0.263 327 Y C 0.512 176.282 175.900 -0.217 0.000 1.164 327 Y CA 0.083 58.045 58.100 -0.230 0.000 1.274 327 Y CB 0.657 38.910 38.460 -0.346 0.000 1.097 327 Y HN -0.003 nan 8.280 nan 0.000 0.523 328 N N 0.748 119.401 118.700 -0.078 0.000 2.599 328 N HA 0.073 4.722 4.740 -0.152 0.000 0.309 328 N C -1.067 174.389 175.510 -0.090 0.000 1.743 328 N CA 0.099 53.084 53.050 -0.109 0.000 0.918 328 N CB 0.306 38.702 38.487 -0.152 0.000 1.339 328 N HN 0.219 nan 8.380 nan 0.000 0.493 329 D N 0.358 120.704 120.400 -0.091 0.000 2.737 329 D HA -0.196 4.353 4.640 -0.152 0.000 0.233 329 D C 1.145 177.410 176.300 -0.057 0.000 1.155 329 D CA 1.425 55.380 54.000 -0.075 0.000 0.667 329 D CB -1.136 39.625 40.800 -0.065 0.000 1.060 329 D HN 0.670 nan 8.370 nan 0.000 0.427 330 G N -2.497 106.270 108.800 -0.056 0.000 2.176 330 G HA2 -0.227 3.642 3.960 -0.152 0.000 0.253 330 G HA3 -0.227 3.642 3.960 -0.152 0.000 0.253 330 G C 0.258 175.147 174.900 -0.018 0.000 0.979 330 G CA 0.081 45.161 45.100 -0.033 0.000 0.641 330 G HN 0.747 nan 8.290 nan 0.000 0.530 331 V N 0.216 120.114 119.914 -0.027 0.000 2.577 331 V HA 0.888 4.917 4.120 -0.152 0.000 0.303 331 V C 0.449 176.529 176.094 -0.023 0.000 1.042 331 V CA 0.209 62.503 62.300 -0.011 0.000 0.872 331 V CB 1.499 33.318 31.823 -0.007 0.000 0.998 331 V HN 1.561 nan 8.190 nan 0.000 0.423 332 G N 3.560 112.366 108.800 0.009 0.000 2.442 332 G HA2 0.586 4.454 3.960 -0.152 0.000 0.296 332 G HA3 0.586 4.454 3.960 -0.152 0.000 0.296 332 G C -2.038 172.915 174.900 0.089 0.000 1.564 332 G CA -0.777 44.328 45.100 0.009 0.000 0.828 332 G HN 0.673 nan 8.290 nan 0.000 0.571 333 K N 0.684 121.185 120.400 0.169 0.000 2.513 333 K HA 0.621 4.850 4.320 -0.152 0.000 0.251 333 K C -1.490 175.316 176.600 0.342 0.000 0.939 333 K CA -0.721 55.711 56.287 0.241 0.000 0.793 333 K CB 2.358 35.019 32.500 0.269 0.000 1.241 333 K HN 0.477 nan 8.250 nan 0.000 0.431 334 D N 1.551 122.125 120.400 0.291 0.000 2.449 334 D HA 0.752 5.301 4.640 -0.152 0.000 0.250 334 D C -1.295 175.126 176.300 0.201 0.000 1.050 334 D CA -0.484 53.654 54.000 0.229 0.000 1.024 334 D CB 2.031 42.934 40.800 0.170 0.000 1.218 334 D HN 0.545 nan 8.370 nan 0.000 0.566 335 A N 1.494 124.381 122.820 0.111 0.000 3.124 335 A HA 0.333 4.561 4.320 -0.152 0.000 0.295 335 A C -2.311 175.333 177.584 0.100 0.000 1.199 335 A CA -0.744 51.445 52.037 0.252 0.000 0.845 335 A CB 1.161 20.477 19.000 0.527 0.000 1.381 335 A HN 0.334 nan 8.150 nan 0.000 0.537 336 P HA 0.097 nan 4.420 nan 0.000 0.240 336 P C 0.151 177.403 177.300 -0.079 0.000 1.190 336 P CA 0.582 63.562 63.100 -0.199 0.000 0.781 336 P CB 0.089 31.543 31.700 -0.411 0.000 0.931 337 F N 0.136 120.236 119.950 0.249 0.000 2.377 337 F HA 0.199 4.637 4.527 -0.149 0.000 0.335 337 F C 2.022 177.698 175.800 -0.207 0.000 1.099 337 F CA -1.008 57.008 58.000 0.027 0.000 1.072 337 F CB -0.429 38.563 39.000 -0.013 0.000 1.417 337 F HN -0.403 nan 8.300 nan 0.000 0.495 338 V N -2.285 117.384 119.914 -0.408 0.000 3.649 338 V HA 0.283 4.312 4.120 -0.152 0.000 0.275 338 V C -0.539 175.136 176.094 -0.697 0.000 1.281 338 V CA 0.413 62.295 62.300 -0.698 0.000 1.143 338 V CB -1.298 29.902 31.823 -1.039 0.000 0.892 338 V HN 0.352 nan 8.190 nan 0.000 0.441 339 F N 2.522 122.431 119.950 -0.068 0.000 2.493 339 F HA 0.659 5.091 4.527 -0.158 0.000 0.329 339 F C 0.176 175.954 175.800 -0.037 0.000 1.126 339 F CA -2.175 55.765 58.000 -0.101 0.000 0.937 339 F CB 1.168 40.119 39.000 -0.082 0.000 1.146 339 F HN 0.147 nan 8.300 nan 0.000 0.442 340 D N 3.252 123.686 120.400 0.057 0.000 2.393 340 D HA 0.178 4.726 4.640 -0.152 0.000 0.246 340 D C -2.102 174.052 176.300 -0.243 0.000 1.275 340 D CA -2.002 51.948 54.000 -0.084 0.000 0.979 340 D CB 0.151 40.868 40.800 -0.139 0.000 1.101 340 D HN 0.179 nan 8.370 nan 0.000 0.505 341 P HA -0.124 nan 4.420 nan 0.000 0.218 341 P C 0.444 177.442 177.300 -0.504 0.000 1.146 341 P CA 1.201 64.026 63.100 -0.458 0.000 0.820 341 P CB 0.058 31.438 31.700 -0.533 0.000 0.778 342 N N -2.542 115.944 118.700 -0.356 0.000 2.270 342 N HA 0.046 4.695 4.740 -0.152 0.000 0.198 342 N C -0.344 175.145 175.510 -0.035 0.000 1.117 342 N CA 0.085 53.024 53.050 -0.185 0.000 0.845 342 N CB 0.042 38.535 38.487 0.009 0.000 0.980 342 N HN 0.125 nan 8.380 nan 0.000 0.486 343 Y N -0.712 119.607 120.300 0.031 0.000 4.644 343 Y HA -0.245 4.212 4.550 -0.155 0.000 0.241 343 Y C 0.077 175.900 175.900 -0.129 0.000 1.077 343 Y CA 0.120 58.190 58.100 -0.050 0.000 2.080 343 Y CB -2.445 35.996 38.460 -0.032 0.000 1.613 343 Y HN 0.023 nan 8.280 nan 0.000 0.686 344 R N 0.658 121.153 120.500 -0.009 0.000 2.407 344 R HA 0.622 4.871 4.340 -0.152 0.000 0.303 344 R C 0.372 176.610 176.300 -0.103 0.000 0.981 344 R CA -0.560 55.453 56.100 -0.144 0.000 0.905 344 R CB 1.595 31.770 30.300 -0.208 0.000 1.099 344 R HN 0.110 nan 8.270 nan 0.000 0.459 345 V N 0.152 119.950 119.914 -0.194 0.000 3.032 345 V HA 0.073 4.102 4.120 -0.152 0.000 0.307 345 V C 0.140 176.110 176.094 -0.207 0.000 1.097 345 V CA -0.050 62.093 62.300 -0.262 0.000 1.191 345 V CB 0.215 31.600 31.823 -0.730 0.000 0.964 345 V HN 0.671 nan 8.190 nan 0.000 0.494 346 K N 3.291 123.560 120.400 -0.219 0.000 2.258 346 K HA 0.483 4.712 4.320 -0.152 0.000 0.236 346 K C -1.954 174.601 176.600 -0.075 0.000 1.008 346 K CA -1.848 54.346 56.287 -0.154 0.000 0.869 346 K CB 1.435 33.842 32.500 -0.155 0.000 1.171 346 K HN 0.309 nan 8.250 nan 0.000 0.447 347 P HA -0.249 nan 4.420 nan 0.000 0.216 347 P C 0.744 178.113 177.300 0.115 0.000 1.150 347 P CA 1.480 64.685 63.100 0.174 0.000 0.843 347 P CB 0.123 31.920 31.700 0.162 0.000 0.787 348 A N -1.164 121.669 122.820 0.021 0.000 1.908 348 A HA -0.226 4.003 4.320 -0.152 0.000 0.218 348 A C 2.090 179.524 177.584 -0.250 0.000 1.181 348 A CA 1.467 53.460 52.037 -0.073 0.000 0.627 348 A CB -1.833 17.068 19.000 -0.165 0.000 0.818 348 A HN 0.166 nan 8.150 nan 0.000 0.445 349 F N -0.484 119.178 119.950 -0.480 0.000 2.065 349 F HA -0.257 4.177 4.527 -0.155 0.000 0.298 349 F C 2.047 177.620 175.800 -0.379 0.000 1.112 349 F CA 2.066 59.699 58.000 -0.612 0.000 1.212 349 F CB -0.678 37.821 39.000 -0.835 0.000 0.975 349 F HN 0.422 nan 8.300 nan 0.000 0.476 350 W N 0.531 121.746 121.300 -0.142 0.000 2.338 350 W HA -0.190 4.382 4.660 -0.147 0.000 0.304 350 W C 2.400 178.787 176.519 -0.220 0.000 1.212 350 W CA 0.708 57.950 57.345 -0.171 0.000 1.264 350 W CB -0.483 28.984 29.460 0.011 0.000 1.142 350 W HN -0.181 nan 8.180 nan 0.000 0.512 351 R N 0.672 121.204 120.500 0.052 0.000 2.193 351 R HA -0.079 4.170 4.340 -0.152 0.000 0.229 351 R C 1.706 177.989 176.300 -0.029 0.000 1.110 351 R CA 1.445 57.566 56.100 0.035 0.000 0.988 351 R CB -1.155 29.193 30.300 0.080 0.000 0.871 351 R HN 0.528 nan 8.270 nan 0.000 0.458 352 I N -3.516 116.937 120.570 -0.195 0.000 4.082 352 I HA 0.198 4.276 4.170 -0.152 0.000 0.337 352 I C 1.413 177.406 176.117 -0.208 0.000 1.352 352 I CA 0.078 61.267 61.300 -0.184 0.000 1.097 352 I CB 0.206 37.912 38.000 -0.490 0.000 1.048 352 I HN -0.205 nan 8.210 nan 0.000 0.393 353 I N 2.160 122.495 120.570 -0.391 0.000 2.867 353 I HA 0.059 4.138 4.170 -0.152 0.000 0.265 353 I C 0.955 176.966 176.117 -0.175 0.000 1.162 353 I CA 0.504 61.572 61.300 -0.388 0.000 1.471 353 I CB -0.183 37.421 38.000 -0.661 0.000 1.123 353 I HN 0.443 nan 8.210 nan 0.000 0.440 354 D N 0.000 120.348 120.400 -0.086 0.000 6.856 354 D HA 0.000 4.549 4.640 -0.152 0.000 0.175 354 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 354 D CB 0.000 40.809 40.800 0.015 0.000 0.688 354 D HN 0.000 nan 8.370 nan 0.000 0.683