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 1a6z_1_C DATA FIRST_RESID 4 DATA SEQUENCE RSHSLHYLFM GASEQDLGLS LFEALGYVDD QLFVFYDHES RRVEPRTPWV DATA SEQUENCE SSRISSQMWL QLSQSLKGWD HMFTVDFWTI MENHNHSKES HTLQVILGcE DATA SEQUENCE MQEDNSTEGY WKYGYDGQDH LEFCPDTLDW RAAEPRAWPT KLEWERHKIR DATA SEQUENCE ARQNRAYLER DcPAQLQQLL ELGRGVLDQQ VPPLVKVTHH VTSSVTTLRc DATA SEQUENCE RALNYYPQNI TMKWLKDKQP MDAKEFEPKD VLPNGDGTYQ GWITLAVPPG DATA SEQUENCE EEQRYTcQVE HPGLDQPLIV IW 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.262 176.300 -0.063 0.000 0.893 4 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 4 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 5 S N 2.826 118.468 115.700 -0.096 0.000 2.693 5 S HA 0.654 5.123 4.470 -0.001 0.000 0.276 5 S C -0.138 174.333 174.600 -0.215 0.000 1.192 5 S CA -0.720 57.458 58.200 -0.037 0.000 0.994 5 S CB 1.409 64.611 63.200 0.002 0.000 1.012 5 S HN 0.687 nan 8.310 nan 0.000 0.550 6 H N -0.075 119.016 119.070 0.035 0.000 2.747 6 H HA 0.687 5.243 4.556 -0.000 0.000 0.371 6 H C -0.460 174.917 175.328 0.082 0.000 1.161 6 H CA -0.561 55.517 56.048 0.050 0.000 1.167 6 H CB 2.106 31.890 29.762 0.035 0.000 1.732 6 H HN 0.805 nan 8.280 nan 0.000 0.544 7 S N 1.948 117.776 115.700 0.213 0.000 2.569 7 S HA 0.597 5.066 4.470 -0.001 0.000 0.280 7 S C -1.537 173.197 174.600 0.223 0.000 1.111 7 S CA -0.840 57.494 58.200 0.224 0.000 0.887 7 S CB 2.200 65.548 63.200 0.247 0.000 1.095 7 S HN 0.433 nan 8.310 nan 0.000 0.476 8 L N 2.870 124.224 121.223 0.218 0.000 2.470 8 L HA 0.723 5.062 4.340 -0.001 0.000 0.268 8 L C -1.240 175.717 176.870 0.145 0.000 0.964 8 L CA -0.098 54.822 54.840 0.133 0.000 0.839 8 L CB 1.933 44.074 42.059 0.137 0.000 1.276 8 L HN 1.062 nan 8.230 nan 0.000 0.403 9 H N 2.227 121.276 119.070 -0.035 0.000 3.038 9 H HA 0.441 4.996 4.556 -0.001 0.000 0.362 9 H C -1.962 173.166 175.328 -0.333 0.000 1.167 9 H CA -0.685 55.314 56.048 -0.082 0.000 1.197 9 H CB 0.870 30.701 29.762 0.115 0.000 1.840 9 H HN 0.583 nan 8.280 nan 0.000 0.540 10 Y N 1.134 121.390 120.300 -0.072 0.000 2.457 10 Y HA 0.492 5.041 4.550 -0.002 0.000 0.333 10 Y C -0.410 175.275 175.900 -0.358 0.000 1.119 10 Y CA -0.997 56.882 58.100 -0.369 0.000 1.143 10 Y CB 1.829 39.866 38.460 -0.706 0.000 1.230 10 Y HN 0.404 nan 8.280 nan 0.000 0.469 11 L N 2.946 123.924 121.223 -0.410 0.000 2.381 11 L HA 0.525 4.864 4.340 -0.001 0.000 0.274 11 L C -1.431 175.053 176.870 -0.643 0.000 0.988 11 L CA -0.653 54.010 54.840 -0.294 0.000 0.824 11 L CB 1.025 43.038 42.059 -0.076 0.000 1.263 11 L HN 0.409 nan 8.230 nan 0.000 0.410 12 F N 4.440 124.293 119.950 -0.162 0.000 2.532 12 F HA 0.823 5.349 4.527 -0.001 0.000 0.321 12 F C 0.154 175.822 175.800 -0.220 0.000 1.089 12 F CA -0.766 57.050 58.000 -0.307 0.000 0.926 12 F CB 2.009 40.899 39.000 -0.183 0.000 1.168 12 F HN 0.315 nan 8.300 nan 0.000 0.459 13 M N 1.696 121.123 119.600 -0.289 0.000 2.413 13 M HA 0.907 5.387 4.480 -0.001 0.000 0.287 13 M C -1.217 175.021 176.300 -0.103 0.000 1.186 13 M CA -0.477 54.782 55.300 -0.068 0.000 0.927 13 M CB 2.047 34.606 32.600 -0.068 0.000 1.715 13 M HN 0.711 nan 8.290 nan 0.000 0.478 14 G N 1.173 110.156 108.800 0.304 0.000 2.646 14 G HA2 0.840 4.799 3.960 -0.001 0.000 0.291 14 G HA3 0.840 4.799 3.960 -0.001 0.000 0.291 14 G C -2.399 172.850 174.900 0.581 0.000 1.445 14 G CA -0.256 45.154 45.100 0.517 0.000 0.814 14 G HN 1.177 nan 8.290 nan 0.000 0.495 15 A N -0.208 122.958 122.820 0.575 0.000 2.498 15 A HA 0.928 5.247 4.320 -0.001 0.000 0.298 15 A C 0.265 178.029 177.584 0.301 0.000 1.075 15 A CA 0.213 52.536 52.037 0.477 0.000 0.714 15 A CB 1.577 20.712 19.000 0.224 0.000 1.299 15 A HN 2.156 nan 8.150 nan 0.000 0.407 16 S N 0.415 116.187 115.700 0.120 0.000 2.707 16 S HA 0.739 5.208 4.470 -0.001 0.000 0.276 16 S C -0.373 174.184 174.600 -0.072 0.000 1.179 16 S CA -0.243 57.834 58.200 -0.205 0.000 0.992 16 S CB 1.294 64.282 63.200 -0.353 0.000 1.030 16 S HN 0.665 nan 8.310 nan 0.000 0.554 17 E N 0.235 120.385 120.200 -0.082 0.000 2.238 17 E HA 0.482 4.831 4.350 -0.001 0.000 0.267 17 E C -0.433 176.147 176.600 -0.033 0.000 0.887 17 E CA -0.354 56.025 56.400 -0.036 0.000 0.769 17 E CB 1.473 31.172 29.700 -0.003 0.000 1.187 17 E HN 0.807 nan 8.360 nan 0.000 0.416 18 Q N 2.498 122.275 119.800 -0.038 0.000 2.364 18 Q HA 0.064 4.404 4.340 -0.001 0.000 0.263 18 Q C 0.317 176.319 176.000 0.003 0.000 1.276 18 Q CA 0.953 56.737 55.803 -0.031 0.000 0.923 18 Q CB -0.938 27.776 28.738 -0.040 0.000 1.477 18 Q HN 0.668 nan 8.270 nan 0.000 0.484 19 D N -0.581 119.835 120.400 0.026 0.000 2.808 19 D HA -0.166 4.474 4.640 -0.001 0.000 0.195 19 D C 0.159 176.491 176.300 0.053 0.000 1.057 19 D CA 1.311 55.341 54.000 0.050 0.000 1.026 19 D CB -0.561 40.263 40.800 0.039 0.000 1.115 19 D HN 0.632 nan 8.370 nan 0.000 0.421 20 L N 1.262 122.509 121.223 0.039 0.000 2.315 20 L HA 0.478 4.817 4.340 -0.001 0.000 0.283 20 L C 1.441 178.351 176.870 0.066 0.000 1.089 20 L CA 0.594 55.459 54.840 0.042 0.000 0.833 20 L CB 0.237 42.312 42.059 0.025 0.000 1.170 20 L HN 0.149 nan 8.230 nan 0.000 0.442 21 G N 4.666 113.519 108.800 0.088 0.000 2.794 21 G HA2 0.240 4.199 3.960 -0.001 0.000 0.249 21 G HA3 0.240 4.199 3.960 -0.001 0.000 0.249 21 G C 0.277 175.257 174.900 0.132 0.000 1.236 21 G CA -0.134 45.050 45.100 0.139 0.000 0.880 21 G HN 0.835 nan 8.290 nan 0.000 0.586 22 L N -1.931 119.418 121.223 0.210 0.000 7.386 22 L HA -0.276 4.063 4.340 -0.001 0.000 0.177 22 L C 0.862 177.784 176.870 0.086 0.000 1.147 22 L CA 0.993 55.936 54.840 0.173 0.000 1.322 22 L CB -1.538 40.576 42.059 0.092 0.000 2.710 22 L HN 1.039 nan 8.230 nan 0.000 1.122 23 S N -1.979 113.772 115.700 0.085 0.000 3.407 23 S HA 0.780 5.249 4.470 -0.001 0.000 0.315 23 S C -0.939 173.759 174.600 0.163 0.000 1.211 23 S CA -0.493 57.758 58.200 0.084 0.000 1.148 23 S CB 1.914 65.155 63.200 0.067 0.000 1.511 23 S HN 0.673 nan 8.310 nan 0.000 0.604 24 L N -0.066 121.325 121.223 0.280 0.000 2.250 24 L HA 0.962 5.302 4.340 -0.001 0.000 0.252 24 L C -2.035 175.130 176.870 0.491 0.000 1.054 24 L CA -0.865 54.147 54.840 0.287 0.000 0.856 24 L CB 2.154 44.340 42.059 0.213 0.000 1.443 24 L HN 0.786 nan 8.230 nan 0.000 0.427 25 F N 0.704 120.756 119.950 0.170 0.000 2.804 25 F HA 0.442 4.968 4.527 -0.001 0.000 0.320 25 F C -1.622 174.165 175.800 -0.022 0.000 1.135 25 F CA -0.428 57.621 58.000 0.081 0.000 0.947 25 F CB 1.027 40.131 39.000 0.172 0.000 1.260 25 F HN 0.565 nan 8.300 nan 0.000 0.447 26 E N 3.141 122.603 120.200 -1.229 0.000 2.472 26 E HA 0.659 5.008 4.350 -0.001 0.000 0.290 26 E C -2.239 173.740 176.600 -1.034 0.000 1.059 26 E CA -0.576 55.303 56.400 -0.867 0.000 0.861 26 E CB 1.648 31.062 29.700 -0.477 0.000 1.213 26 E HN 1.093 nan 8.360 nan 0.000 0.425 27 A N 3.701 126.084 122.820 -0.730 0.000 2.423 27 A HA 0.920 5.239 4.320 -0.001 0.000 0.304 27 A C -1.474 175.766 177.584 -0.573 0.000 1.104 27 A CA -0.618 51.002 52.037 -0.695 0.000 0.757 27 A CB 1.123 19.807 19.000 -0.527 0.000 1.313 27 A HN 0.429 nan 8.150 nan 0.000 0.423 28 L N 0.401 121.303 121.223 -0.536 0.000 2.434 28 L HA 0.735 5.075 4.340 -0.001 0.000 0.260 28 L C 0.159 176.742 176.870 -0.479 0.000 0.983 28 L CA -0.733 53.855 54.840 -0.421 0.000 0.820 28 L CB 2.683 44.591 42.059 -0.250 0.000 1.361 28 L HN 0.879 nan 8.230 nan 0.000 0.410 29 G N 0.746 109.083 108.800 -0.773 0.000 2.530 29 G HA2 0.687 4.647 3.960 -0.001 0.000 0.316 29 G HA3 0.687 4.647 3.960 -0.001 0.000 0.316 29 G C -1.918 172.280 174.900 -1.169 0.000 1.298 29 G CA -0.221 44.189 45.100 -1.150 0.000 0.948 29 G HN 0.305 nan 8.290 nan 0.000 0.486 30 Y N 0.664 120.519 120.300 -0.742 0.000 2.409 30 Y HA 0.588 5.137 4.550 -0.001 0.000 0.343 30 Y C -0.117 175.719 175.900 -0.107 0.000 0.973 30 Y CA -0.979 56.893 58.100 -0.379 0.000 1.064 30 Y CB 2.808 40.893 38.460 -0.624 0.000 1.207 30 Y HN 0.473 nan 8.280 nan 0.000 0.452 31 V N 3.511 123.650 119.914 0.375 0.000 2.483 31 V HA 0.473 4.592 4.120 -0.001 0.000 0.297 31 V C -0.807 175.466 176.094 0.299 0.000 1.027 31 V CA -0.677 61.795 62.300 0.286 0.000 0.855 31 V CB 1.300 33.261 31.823 0.230 0.000 0.995 31 V HN 0.886 nan 8.190 nan 0.000 0.424 32 D N 4.747 125.293 120.400 0.243 0.000 2.689 32 D HA -0.165 4.475 4.640 -0.001 0.000 0.237 32 D C 0.468 176.916 176.300 0.247 0.000 1.148 32 D CA 1.577 55.703 54.000 0.209 0.000 0.656 32 D CB -0.769 40.150 40.800 0.199 0.000 1.050 32 D HN 1.021 nan 8.370 nan 0.000 0.426 33 D N -1.505 119.062 120.400 0.279 0.000 2.983 33 D HA -0.238 4.402 4.640 -0.001 0.000 0.225 33 D C 0.145 176.722 176.300 0.461 0.000 1.174 33 D CA 0.925 55.115 54.000 0.317 0.000 0.831 33 D CB -0.664 40.248 40.800 0.188 0.000 1.104 33 D HN 0.516 nan 8.370 nan 0.000 0.421 34 Q N 0.153 120.233 119.800 0.467 0.000 2.348 34 Q HA 0.395 4.734 4.340 -0.001 0.000 0.265 34 Q C -0.286 175.873 176.000 0.266 0.000 0.998 34 Q CA -0.896 55.174 55.803 0.445 0.000 0.831 34 Q CB 1.842 30.904 28.738 0.540 0.000 1.251 34 Q HN 0.254 nan 8.270 nan 0.000 0.456 35 L N 5.055 126.273 121.223 -0.007 0.000 2.477 35 L HA 0.064 4.404 4.340 -0.001 0.000 0.272 35 L C 0.110 176.824 176.870 -0.259 0.000 1.157 35 L CA 0.708 55.234 54.840 -0.524 0.000 0.889 35 L CB -0.099 41.578 42.059 -0.637 0.000 1.158 35 L HN 0.637 nan 8.230 nan 0.000 0.473 36 F N 4.291 124.051 119.950 -0.315 0.000 2.752 36 F HA 0.503 5.031 4.527 0.001 0.000 0.310 36 F C -0.175 175.560 175.800 -0.107 0.000 1.097 36 F CA -0.289 57.550 58.000 -0.269 0.000 1.238 36 F CB -0.026 38.833 39.000 -0.235 0.000 1.061 36 F HN 0.239 nan 8.300 nan 0.000 0.591 37 V N 1.361 120.855 119.914 -0.699 0.000 2.888 37 V HA 0.598 4.717 4.120 -0.001 0.000 0.309 37 V C -2.002 173.961 176.094 -0.217 0.000 1.114 37 V CA -1.145 60.977 62.300 -0.296 0.000 0.940 37 V CB 2.303 33.926 31.823 -0.333 0.000 1.021 37 V HN 0.245 nan 8.190 nan 0.000 0.426 38 F N 6.432 126.297 119.950 -0.143 0.000 2.577 38 F HA 0.828 5.354 4.527 -0.002 0.000 0.318 38 F C -1.754 174.059 175.800 0.021 0.000 1.065 38 F CA -0.705 57.225 58.000 -0.116 0.000 0.929 38 F CB 2.045 40.984 39.000 -0.101 0.000 1.237 38 F HN 0.651 nan 8.300 nan 0.000 0.468 39 Y N 3.867 123.592 120.300 -0.959 0.000 2.441 39 Y HA 0.430 4.980 4.550 -0.001 0.000 0.334 39 Y C -1.759 173.676 175.900 -0.775 0.000 1.061 39 Y CA -0.790 56.968 58.100 -0.570 0.000 1.032 39 Y CB 1.448 39.716 38.460 -0.320 0.000 1.266 39 Y HN 0.742 nan 8.280 nan 0.000 0.441 40 D N 1.394 121.232 120.400 -0.937 0.000 2.392 40 D HA 0.278 4.917 4.640 -0.001 0.000 0.246 40 D C -0.125 175.816 176.300 -0.598 0.000 1.013 40 D CA -0.080 53.584 54.000 -0.560 0.000 0.993 40 D CB 1.189 41.927 40.800 -0.102 0.000 1.219 40 D HN 0.721 nan 8.370 nan 0.000 0.538 41 H N 0.620 119.560 119.070 -0.217 0.000 2.594 41 H HA 0.200 4.756 4.556 -0.001 0.000 0.274 41 H C 1.593 176.896 175.328 -0.042 0.000 0.982 41 H CA 1.606 57.618 56.048 -0.060 0.000 1.228 41 H CB 0.119 29.996 29.762 0.192 0.000 1.447 41 H HN 0.525 nan 8.280 nan 0.000 0.485 42 E N 0.489 120.741 120.200 0.086 0.000 2.077 42 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 42 E C 2.255 178.868 176.600 0.021 0.000 0.989 42 E CA 2.047 58.466 56.400 0.032 0.000 0.800 42 E CB -0.785 28.941 29.700 0.043 0.000 0.746 42 E HN 0.602 nan 8.360 nan 0.000 0.452 43 S N -2.090 113.617 115.700 0.011 0.000 2.483 43 S HA 0.145 4.614 4.470 -0.001 0.000 0.221 43 S C 1.467 176.060 174.600 -0.011 0.000 1.030 43 S CA 0.599 58.805 58.200 0.010 0.000 0.925 43 S CB 0.521 63.739 63.200 0.030 0.000 0.795 43 S HN 0.380 nan 8.310 nan 0.000 0.511 44 R N 1.403 121.850 120.500 -0.089 0.000 3.953 44 R HA -0.136 4.204 4.340 -0.001 0.000 0.340 44 R C -0.641 175.620 176.300 -0.066 0.000 1.195 44 R CA 1.172 57.202 56.100 -0.117 0.000 0.929 44 R CB -1.856 28.476 30.300 0.052 0.000 1.402 44 R HN 0.882 nan 8.270 nan 0.000 0.540 45 R N -1.070 119.391 120.500 -0.065 0.000 2.532 45 R HA 0.543 4.882 4.340 -0.001 0.000 0.295 45 R C 0.040 176.419 176.300 0.132 0.000 0.968 45 R CA -0.854 55.289 56.100 0.072 0.000 0.916 45 R CB 1.519 31.877 30.300 0.098 0.000 1.124 45 R HN -0.103 nan 8.270 nan 0.000 0.463 46 V N 2.837 122.896 119.914 0.243 0.000 2.322 46 V HA 0.147 4.266 4.120 -0.001 0.000 0.258 46 V C 0.111 176.498 176.094 0.487 0.000 1.074 46 V CA -0.529 61.939 62.300 0.281 0.000 0.909 46 V CB 0.054 31.890 31.823 0.021 0.000 1.090 46 V HN 0.781 nan 8.190 nan 0.000 0.486 47 E N 6.710 127.182 120.200 0.453 0.000 2.318 47 E HA 0.438 4.787 4.350 -0.001 0.000 0.265 47 E C -2.511 174.412 176.600 0.538 0.000 1.069 47 E CA -1.864 54.795 56.400 0.433 0.000 0.893 47 E CB 1.044 30.890 29.700 0.243 0.000 1.076 47 E HN 0.422 nan 8.360 nan 0.000 0.414 48 P HA 0.305 nan 4.420 nan 0.000 0.283 48 P C -0.245 177.067 177.300 0.020 0.000 1.271 48 P CA -0.642 62.563 63.100 0.174 0.000 0.841 48 P CB 1.175 32.692 31.700 -0.305 0.000 1.122 49 R N -0.794 119.677 120.500 -0.048 0.000 2.541 49 R HA 0.247 4.587 4.340 -0.001 0.000 0.332 49 R C 0.206 176.376 176.300 -0.216 0.000 0.951 49 R CA 0.317 56.336 56.100 -0.134 0.000 1.136 49 R CB 0.063 30.273 30.300 -0.150 0.000 1.449 49 R HN 0.690 nan 8.270 nan 0.000 0.531 50 T N -3.347 111.020 114.554 -0.311 0.000 2.883 50 T HA 0.434 4.784 4.350 -0.001 0.000 0.301 50 T C -2.414 172.069 174.700 -0.361 0.000 1.158 50 T CA -1.489 60.350 62.100 -0.435 0.000 1.007 50 T CB 2.897 71.150 68.868 -1.025 0.000 1.186 50 T HN -0.300 nan 8.240 nan 0.000 0.499 51 P HA 0.045 nan 4.420 nan 0.000 0.216 51 P C 1.261 178.544 177.300 -0.028 0.000 1.153 51 P CA 1.006 64.059 63.100 -0.078 0.000 0.848 51 P CB -0.209 31.503 31.700 0.019 0.000 0.787 52 W N 0.411 121.693 121.300 -0.029 0.000 2.525 52 W HA 0.172 4.832 4.660 0.000 0.000 0.259 52 W C 0.421 176.928 176.519 -0.020 0.000 1.253 52 W CA 0.685 58.015 57.345 -0.025 0.000 1.262 52 W CB -1.108 28.343 29.460 -0.015 0.000 1.122 52 W HN -0.164 nan 8.180 nan 0.000 0.607 53 V N 1.471 121.135 119.914 -0.416 0.000 2.271 53 V HA 0.706 4.826 4.120 -0.001 0.000 0.259 53 V C 0.426 176.339 176.094 -0.303 0.000 1.030 53 V CA -0.105 62.050 62.300 -0.242 0.000 0.957 53 V CB -0.206 31.431 31.823 -0.310 0.000 1.186 53 V HN 0.334 nan 8.190 nan 0.000 0.471 54 S N 0.610 116.109 115.700 -0.334 0.000 2.687 54 S HA 0.795 5.265 4.470 -0.001 0.000 0.283 54 S C 1.552 175.628 174.600 -0.873 0.000 1.170 54 S CA 0.164 58.031 58.200 -0.555 0.000 1.008 54 S CB 0.989 63.996 63.200 -0.322 0.000 1.026 54 S HN 1.627 nan 8.310 nan 0.000 0.541 55 S N 0.459 115.495 115.700 -1.108 0.000 2.351 55 S HA 0.045 4.515 4.470 -0.001 0.000 0.220 55 S C 2.309 176.630 174.600 -0.466 0.000 1.035 55 S CA 2.628 60.110 58.200 -1.196 0.000 1.031 55 S CB -0.822 61.976 63.200 -0.670 0.000 0.928 55 S HN 1.254 nan 8.310 nan 0.000 0.433 56 R N 0.185 120.515 120.500 -0.283 0.000 2.100 56 R HA 0.597 4.936 4.340 -0.001 0.000 0.220 56 R C 1.583 177.825 176.300 -0.097 0.000 1.091 56 R CA 0.920 56.942 56.100 -0.130 0.000 0.986 56 R CB -1.716 28.528 30.300 -0.094 0.000 0.888 56 R HN 1.135 nan 8.270 nan 0.000 0.444 57 I N 0.814 121.307 120.570 -0.129 0.000 2.576 57 I HA 0.477 4.647 4.170 -0.001 0.000 0.288 57 I C 0.860 176.957 176.117 -0.034 0.000 1.126 57 I CA 0.453 61.711 61.300 -0.071 0.000 1.362 57 I CB -1.206 36.748 38.000 -0.076 0.000 1.419 57 I HN 0.570 nan 8.210 nan 0.000 0.533 58 S N 3.255 118.959 115.700 0.007 0.000 3.697 58 S HA -0.130 4.339 4.470 -0.001 0.000 0.388 58 S C 1.390 176.035 174.600 0.075 0.000 0.941 58 S CA 0.920 59.147 58.200 0.045 0.000 1.247 58 S CB -1.556 61.683 63.200 0.066 0.000 0.904 58 S HN 2.211 nan 8.310 nan 0.000 0.518 59 S N -0.433 115.306 115.700 0.066 0.000 2.660 59 S HA -0.056 4.413 4.470 -0.001 0.000 0.228 59 S C 1.471 176.168 174.600 0.162 0.000 0.966 59 S CA 0.472 58.748 58.200 0.127 0.000 0.940 59 S CB -0.073 63.177 63.200 0.083 0.000 0.773 59 S HN 0.797 nan 8.310 nan 0.000 0.535 60 Q N 0.965 120.838 119.800 0.122 0.000 2.046 60 Q HA -0.006 4.334 4.340 -0.001 0.000 0.200 60 Q C 2.156 178.231 176.000 0.125 0.000 0.975 60 Q CA 1.533 57.398 55.803 0.103 0.000 0.836 60 Q CB -0.486 28.297 28.738 0.075 0.000 0.896 60 Q HN 0.669 nan 8.270 nan 0.000 0.428 61 M N 0.167 119.861 119.600 0.156 0.000 2.156 61 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 61 M C 1.737 178.166 176.300 0.214 0.000 1.067 61 M CA 1.259 56.657 55.300 0.164 0.000 1.131 61 M CB -0.133 32.570 32.600 0.172 0.000 1.368 61 M HN 0.365 nan 8.290 nan 0.000 0.416 62 W N 1.017 122.355 121.300 0.063 0.000 2.424 62 W HA -0.222 4.437 4.660 -0.001 0.000 0.264 62 W C 1.766 178.321 176.519 0.060 0.000 1.229 62 W CA 1.620 59.008 57.345 0.073 0.000 1.208 62 W CB -0.092 29.404 29.460 0.060 0.000 1.127 62 W HN 0.394 nan 8.180 nan 0.000 0.588 63 L N 0.576 121.894 121.223 0.158 0.000 2.022 63 L HA -0.216 4.124 4.340 -0.001 0.000 0.204 63 L C 2.464 179.321 176.870 -0.021 0.000 1.076 63 L CA 2.240 57.120 54.840 0.067 0.000 0.749 63 L CB -1.842 40.264 42.059 0.079 0.000 0.903 63 L HN 0.209 nan 8.230 nan 0.000 0.439 64 Q N -0.505 119.288 119.800 -0.012 0.000 2.167 64 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 64 Q C 2.255 178.192 176.000 -0.105 0.000 0.970 64 Q CA 1.966 57.737 55.803 -0.053 0.000 0.855 64 Q CB -0.352 28.372 28.738 -0.023 0.000 0.911 64 Q HN 0.679 nan 8.270 nan 0.000 0.438 65 L N 1.345 122.512 121.223 -0.093 0.000 2.141 65 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 65 L C 2.679 179.383 176.870 -0.276 0.000 1.094 65 L CA 1.902 56.663 54.840 -0.132 0.000 0.763 65 L CB -0.437 41.563 42.059 -0.099 0.000 0.908 65 L HN 0.467 nan 8.230 nan 0.000 0.437 66 S N -1.175 114.327 115.700 -0.331 0.000 2.461 66 S HA -0.204 4.265 4.470 -0.001 0.000 0.228 66 S C 1.979 176.446 174.600 -0.222 0.000 1.005 66 S CA 1.125 59.135 58.200 -0.315 0.000 0.942 66 S CB -0.300 62.740 63.200 -0.268 0.000 0.776 66 S HN 0.626 nan 8.310 nan 0.000 0.514 67 Q N 0.189 119.871 119.800 -0.197 0.000 2.089 67 Q HA -0.016 4.323 4.340 -0.001 0.000 0.195 67 Q C 2.114 177.935 176.000 -0.298 0.000 0.963 67 Q CA 1.353 57.041 55.803 -0.191 0.000 0.834 67 Q CB -0.395 28.256 28.738 -0.144 0.000 0.906 67 Q HN 0.427 nan 8.270 nan 0.000 0.452 68 S N 0.788 116.273 115.700 -0.358 0.000 2.372 68 S HA -0.168 4.302 4.470 -0.001 0.000 0.227 68 S C 1.884 176.102 174.600 -0.636 0.000 1.044 68 S CA 1.604 59.425 58.200 -0.631 0.000 1.050 68 S CB -0.339 62.533 63.200 -0.546 0.000 0.901 68 S HN 0.408 nan 8.310 nan 0.000 0.447 69 L N 0.782 121.804 121.223 -0.336 0.000 2.072 69 L HA -0.062 4.278 4.340 -0.001 0.000 0.205 69 L C 2.531 179.136 176.870 -0.442 0.000 1.079 69 L CA 1.044 55.732 54.840 -0.253 0.000 0.752 69 L CB -0.431 41.313 42.059 -0.525 0.000 0.906 69 L HN 0.176 nan 8.230 nan 0.000 0.436 70 K N 0.259 120.383 120.400 -0.460 0.000 2.147 70 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 70 K C 2.079 178.478 176.600 -0.336 0.000 1.049 70 K CA 1.377 57.439 56.287 -0.375 0.000 0.936 70 K CB -0.468 31.908 32.500 -0.206 0.000 0.722 70 K HN 0.409 nan 8.250 nan 0.000 0.446 71 G N 0.663 109.284 108.800 -0.298 0.000 2.404 71 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.215 71 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.215 71 G C 1.168 175.953 174.900 -0.192 0.000 1.174 71 G CA 0.141 45.095 45.100 -0.244 0.000 0.780 71 G HN 0.246 nan 8.290 nan 0.000 0.537 72 W N 1.332 122.484 121.300 -0.248 0.000 2.374 72 W HA -0.014 4.645 4.660 -0.002 0.000 0.288 72 W C 2.169 178.510 176.519 -0.296 0.000 1.218 72 W CA 1.069 58.223 57.345 -0.318 0.000 1.245 72 W CB -0.573 28.614 29.460 -0.455 0.000 1.126 72 W HN 0.258 nan 8.180 nan 0.000 0.545 73 D N -0.874 119.445 120.400 -0.136 0.000 2.092 73 D HA -0.211 4.428 4.640 -0.001 0.000 0.193 73 D C 1.970 178.101 176.300 -0.283 0.000 0.994 73 D CA 1.645 55.348 54.000 -0.494 0.000 0.828 73 D CB -0.372 40.042 40.800 -0.642 0.000 0.963 73 D HN 0.047 nan 8.370 nan 0.000 0.450 74 H N 0.071 119.076 119.070 -0.108 0.000 2.290 74 H HA -0.110 4.446 4.556 -0.001 0.000 0.298 74 H C 2.211 177.569 175.328 0.050 0.000 1.087 74 H CA 1.395 57.434 56.048 -0.016 0.000 1.291 74 H CB -0.726 29.018 29.762 -0.030 0.000 1.369 74 H HN 0.288 nan 8.280 nan 0.000 0.492 75 M N -0.240 119.467 119.600 0.179 0.000 2.080 75 M HA -0.203 4.276 4.480 -0.001 0.000 0.260 75 M C 2.265 178.685 176.300 0.201 0.000 1.068 75 M CA 1.672 57.061 55.300 0.149 0.000 1.109 75 M CB -0.268 32.420 32.600 0.148 0.000 1.342 75 M HN 0.155 nan 8.290 nan 0.000 0.405 76 F N 0.900 120.873 119.950 0.038 0.000 2.095 76 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 76 F C 2.003 177.924 175.800 0.203 0.000 1.104 76 F CA 2.384 60.440 58.000 0.094 0.000 1.232 76 F CB -0.878 38.147 39.000 0.042 0.000 0.987 76 F HN 0.152 nan 8.300 nan 0.000 0.475 77 T N 0.332 115.139 114.554 0.421 0.000 2.684 77 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 77 T C 2.154 177.093 174.700 0.399 0.000 1.036 77 T CA 1.825 64.179 62.100 0.423 0.000 1.148 77 T CB -0.864 68.250 68.868 0.409 0.000 0.863 77 T HN 0.176 nan 8.240 nan 0.000 0.436 78 V N 2.031 122.126 119.914 0.301 0.000 2.295 78 V HA -0.183 3.936 4.120 -0.001 0.000 0.246 78 V C 2.410 178.650 176.094 0.243 0.000 1.049 78 V CA 1.825 64.281 62.300 0.260 0.000 1.024 78 V CB -0.616 31.291 31.823 0.139 0.000 0.648 78 V HN 0.410 nan 8.190 nan 0.000 0.447 79 D N -0.560 119.941 120.400 0.168 0.000 2.117 79 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 79 D C 1.924 178.298 176.300 0.123 0.000 0.987 79 D CA 1.090 55.186 54.000 0.159 0.000 0.829 79 D CB -0.333 40.561 40.800 0.156 0.000 0.961 79 D HN 0.362 nan 8.370 nan 0.000 0.460 80 F N 0.088 119.927 119.950 -0.185 0.000 2.095 80 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 80 F C 1.983 177.648 175.800 -0.226 0.000 1.104 80 F CA 0.963 58.784 58.000 -0.298 0.000 1.232 80 F CB -0.934 37.796 39.000 -0.450 0.000 0.987 80 F HN 0.041 nan 8.300 nan 0.000 0.475 81 W N 0.302 121.712 121.300 0.183 0.000 2.358 81 W HA -0.190 4.469 4.660 -0.001 0.000 0.303 81 W C 2.636 179.183 176.519 0.046 0.000 1.208 81 W CA 2.045 59.429 57.345 0.064 0.000 1.274 81 W CB -0.995 28.484 29.460 0.032 0.000 1.138 81 W HN -0.163 nan 8.180 nan 0.000 0.515 82 T N 0.889 115.597 114.554 0.257 0.000 2.684 82 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 82 T C 1.694 176.393 174.700 -0.002 0.000 1.036 82 T CA 1.773 63.946 62.100 0.121 0.000 1.148 82 T CB -0.503 68.441 68.868 0.127 0.000 0.863 82 T HN 0.035 nan 8.240 nan 0.000 0.436 83 I N 0.349 120.884 120.570 -0.060 0.000 2.179 83 I HA -0.172 3.997 4.170 -0.001 0.000 0.242 83 I C 2.595 178.591 176.117 -0.202 0.000 1.088 83 I CA 1.307 62.469 61.300 -0.229 0.000 1.357 83 I CB -0.284 37.463 38.000 -0.423 0.000 1.051 83 I HN 0.246 nan 8.210 nan 0.000 0.409 84 M N -0.095 119.453 119.600 -0.086 0.000 2.086 84 M HA -0.257 4.223 4.480 -0.001 0.000 0.261 84 M C 2.176 178.505 176.300 0.048 0.000 1.067 84 M CA 1.897 57.193 55.300 -0.006 0.000 1.116 84 M CB -0.299 32.304 32.600 0.005 0.000 1.348 84 M HN 0.140 nan 8.290 nan 0.000 0.407 85 E N -0.026 120.232 120.200 0.096 0.000 2.204 85 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 85 E C 0.970 177.574 176.600 0.006 0.000 0.990 85 E CA 0.707 57.165 56.400 0.098 0.000 0.821 85 E CB 0.013 29.797 29.700 0.141 0.000 0.750 85 E HN 0.395 nan 8.360 nan 0.000 0.477 86 N N -0.450 118.222 118.700 -0.046 0.000 2.449 86 N HA -0.022 4.717 4.740 -0.001 0.000 0.191 86 N C 0.146 175.510 175.510 -0.243 0.000 1.161 86 N CA 0.554 53.523 53.050 -0.135 0.000 0.863 86 N CB 0.230 38.603 38.487 -0.189 0.000 0.980 86 N HN 0.248 nan 8.380 nan 0.000 0.458 87 H N -0.847 118.041 119.070 -0.303 0.000 3.058 87 H HA 0.264 4.819 4.556 -0.001 0.000 0.266 87 H C -0.208 174.855 175.328 -0.442 0.000 1.135 87 H CA -0.206 55.541 56.048 -0.501 0.000 1.174 87 H CB 0.481 29.625 29.762 -1.031 0.000 1.581 87 H HN -0.098 nan 8.280 nan 0.000 0.553 88 N N 1.428 120.069 118.700 -0.098 0.000 2.756 88 N HA -0.222 4.517 4.740 -0.001 0.000 0.248 88 N C -1.356 174.229 175.510 0.126 0.000 1.062 88 N CA 0.599 53.656 53.050 0.013 0.000 0.696 88 N CB -1.803 36.690 38.487 0.011 0.000 0.946 88 N HN 0.652 nan 8.380 nan 0.000 0.548 89 H N -1.129 118.009 119.070 0.112 0.000 2.476 89 H HA 0.511 5.066 4.556 -0.001 0.000 0.328 89 H C 0.905 176.320 175.328 0.145 0.000 1.073 89 H CA 0.039 56.164 56.048 0.128 0.000 1.229 89 H CB 1.164 30.903 29.762 -0.039 0.000 1.432 89 H HN 0.363 nan 8.280 nan 0.000 0.477 90 S N 2.077 117.942 115.700 0.275 0.000 3.984 90 S HA 0.016 4.485 4.470 -0.001 0.000 0.221 90 S C 1.146 175.827 174.600 0.136 0.000 1.149 90 S CA -0.617 57.700 58.200 0.196 0.000 0.950 90 S CB 0.197 63.499 63.200 0.170 0.000 1.216 90 S HN 0.334 nan 8.310 nan 0.000 0.547 91 K N 1.443 121.908 120.400 0.109 0.000 2.525 91 K HA 0.284 4.604 4.320 -0.001 0.000 0.192 91 K C 0.109 176.719 176.600 0.017 0.000 1.029 91 K CA 0.385 56.708 56.287 0.059 0.000 1.029 91 K CB 0.164 32.696 32.500 0.053 0.000 0.814 91 K HN 0.320 nan 8.250 nan 0.000 0.503 92 E N 0.179 120.393 120.200 0.022 0.000 2.283 92 E HA 0.149 4.498 4.350 -0.001 0.000 0.267 92 E C -0.848 175.595 176.600 -0.261 0.000 1.045 92 E CA -0.177 56.142 56.400 -0.135 0.000 0.884 92 E CB 1.881 31.526 29.700 -0.091 0.000 1.106 92 E HN -0.188 nan 8.360 nan 0.000 0.408 93 S N 1.435 116.857 115.700 -0.465 0.000 2.437 93 S HA 0.385 4.854 4.470 -0.001 0.000 0.305 93 S C -0.900 173.307 174.600 -0.655 0.000 1.109 93 S CA -0.518 57.461 58.200 -0.369 0.000 1.099 93 S CB 0.176 63.249 63.200 -0.212 0.000 1.004 93 S HN 0.334 nan 8.310 nan 0.000 0.475 94 H N 1.195 120.222 119.070 -0.072 0.000 2.907 94 H HA 0.566 5.121 4.556 -0.001 0.000 0.361 94 H C -0.110 175.283 175.328 0.107 0.000 1.194 94 H CA -0.602 55.392 56.048 -0.090 0.000 1.152 94 H CB 1.780 31.474 29.762 -0.114 0.000 1.867 94 H HN 0.659 nan 8.280 nan 0.000 0.561 95 T N -0.570 114.034 114.554 0.083 0.000 2.907 95 T HA 0.562 4.911 4.350 -0.001 0.000 0.292 95 T C -1.054 173.543 174.700 -0.171 0.000 1.043 95 T CA -0.880 61.272 62.100 0.086 0.000 1.003 95 T CB 1.725 70.603 68.868 0.017 0.000 1.084 95 T HN 0.284 nan 8.240 nan 0.000 0.483 96 L N 1.516 122.530 121.223 -0.349 0.000 2.410 96 L HA 0.659 4.998 4.340 -0.001 0.000 0.270 96 L C -1.078 175.807 176.870 0.025 0.000 0.983 96 L CA -0.259 54.337 54.840 -0.408 0.000 0.822 96 L CB 2.129 43.409 42.059 -1.298 0.000 1.285 96 L HN 0.906 nan 8.230 nan 0.000 0.409 97 Q N 3.296 123.169 119.800 0.122 0.000 2.375 97 Q HA 0.834 5.173 4.340 -0.001 0.000 0.271 97 Q C -1.568 174.567 176.000 0.224 0.000 1.074 97 Q CA -0.855 55.074 55.803 0.210 0.000 0.808 97 Q CB 3.078 31.889 28.738 0.121 0.000 1.327 97 Q HN 0.537 nan 8.270 nan 0.000 0.441 98 V N 2.245 122.315 119.914 0.260 0.000 2.876 98 V HA 0.566 4.685 4.120 -0.001 0.000 0.312 98 V C -0.982 175.199 176.094 0.144 0.000 1.085 98 V CA -0.835 61.548 62.300 0.137 0.000 0.945 98 V CB 2.346 34.224 31.823 0.092 0.000 1.017 98 V HN 0.670 nan 8.190 nan 0.000 0.428 99 I N 5.119 125.730 120.570 0.069 0.000 2.534 99 I HA 0.690 4.859 4.170 -0.001 0.000 0.288 99 I C -1.688 174.457 176.117 0.047 0.000 1.077 99 I CA -0.579 60.775 61.300 0.090 0.000 1.051 99 I CB 1.809 39.873 38.000 0.107 0.000 1.234 99 I HN 0.745 nan 8.210 nan 0.000 0.425 100 L N 5.858 127.035 121.223 -0.076 0.000 2.506 100 L HA 1.105 5.445 4.340 -0.001 0.000 0.257 100 L C -0.672 175.995 176.870 -0.340 0.000 0.964 100 L CA -0.179 54.427 54.840 -0.391 0.000 0.836 100 L CB 1.848 43.279 42.059 -1.047 0.000 1.384 100 L HN 0.688 nan 8.230 nan 0.000 0.410 101 G N -0.233 108.130 108.800 -0.729 0.000 2.321 101 G HA2 0.573 4.533 3.960 -0.001 0.000 0.296 101 G HA3 0.573 4.533 3.960 -0.001 0.000 0.296 101 G C -1.479 173.093 174.900 -0.548 0.000 1.287 101 G CA -0.097 44.773 45.100 -0.384 0.000 0.846 101 G HN 1.572 nan 8.290 nan 0.000 0.508 102 c N -1.367 117.174 118.600 -0.097 0.000 2.994 102 c HA 0.908 5.477 4.570 -0.001 0.000 0.305 102 c C -0.633 173.562 174.090 0.174 0.000 1.251 102 c CA -1.029 55.315 56.329 0.025 0.000 1.478 102 c CB 1.258 43.782 42.510 0.023 0.000 1.922 102 c HN 1.140 nan 8.230 nan 0.000 0.472 103 E N 1.810 122.124 120.200 0.190 0.000 2.186 103 E HA 0.563 4.912 4.350 -0.001 0.000 0.255 103 E C -0.956 175.717 176.600 0.122 0.000 0.881 103 E CA -0.282 56.223 56.400 0.176 0.000 0.752 103 E CB 1.075 30.886 29.700 0.185 0.000 1.176 103 E HN 0.802 nan 8.360 nan 0.000 0.421 104 M N 3.810 123.482 119.600 0.119 0.000 2.188 104 M HA 0.258 4.738 4.480 -0.001 0.000 0.357 104 M C -0.470 175.889 176.300 0.099 0.000 1.204 104 M CA -0.519 54.839 55.300 0.097 0.000 1.095 104 M CB 0.969 33.625 32.600 0.093 0.000 1.604 104 M HN 0.531 nan 8.290 nan 0.000 0.464 105 Q N 2.006 121.850 119.800 0.072 0.000 2.185 105 Q HA 0.235 4.574 4.340 -0.001 0.000 0.225 105 Q C 1.040 177.081 176.000 0.068 0.000 0.983 105 Q CA 0.468 56.308 55.803 0.062 0.000 0.950 105 Q CB 0.465 29.227 28.738 0.040 0.000 1.176 105 Q HN 0.852 nan 8.270 nan 0.000 0.510 106 E N 1.083 121.318 120.200 0.058 0.000 2.273 106 E HA -0.183 4.166 4.350 -0.001 0.000 0.198 106 E C 0.590 177.212 176.600 0.037 0.000 1.002 106 E CA 1.858 58.292 56.400 0.056 0.000 0.828 106 E CB -0.512 29.211 29.700 0.037 0.000 0.747 106 E HN 0.657 nan 8.360 nan 0.000 0.491 107 D N -1.490 118.928 120.400 0.030 0.000 2.368 107 D HA 0.103 4.743 4.640 -0.001 0.000 0.218 107 D C 0.013 176.324 176.300 0.019 0.000 1.112 107 D CA 0.186 54.198 54.000 0.020 0.000 0.834 107 D CB 0.110 40.920 40.800 0.016 0.000 0.953 107 D HN 0.307 nan 8.370 nan 0.000 0.505 108 N N 0.002 118.717 118.700 0.025 0.000 2.909 108 N HA -0.184 4.555 4.740 -0.001 0.000 0.242 108 N C -0.507 175.017 175.510 0.023 0.000 0.975 108 N CA 1.139 54.202 53.050 0.021 0.000 0.921 108 N CB -1.585 36.908 38.487 0.010 0.000 1.112 108 N HN 0.413 nan 8.380 nan 0.000 0.581 109 S N -0.614 115.101 115.700 0.026 0.000 2.474 109 S HA 0.531 5.001 4.470 -0.001 0.000 0.276 109 S C 0.339 174.961 174.600 0.035 0.000 1.227 109 S CA -0.313 57.903 58.200 0.026 0.000 1.050 109 S CB 1.243 64.456 63.200 0.022 0.000 0.939 109 S HN 0.166 nan 8.310 nan 0.000 0.490 110 T N 2.744 117.319 114.554 0.036 0.000 2.902 110 T HA 0.564 4.913 4.350 -0.001 0.000 0.283 110 T C -0.559 174.175 174.700 0.057 0.000 1.009 110 T CA -0.614 61.515 62.100 0.048 0.000 1.051 110 T CB 1.224 70.116 68.868 0.040 0.000 0.999 110 T HN 0.690 nan 8.240 nan 0.000 0.474 111 E N 0.325 120.574 120.200 0.082 0.000 2.241 111 E HA 0.617 4.966 4.350 -0.001 0.000 0.263 111 E C -0.356 176.337 176.600 0.156 0.000 0.882 111 E CA -0.285 56.178 56.400 0.105 0.000 0.769 111 E CB 1.495 31.258 29.700 0.106 0.000 1.185 111 E HN 0.856 nan 8.360 nan 0.000 0.415 112 G N 1.948 110.840 108.800 0.153 0.000 2.600 112 G HA2 0.694 4.653 3.960 -0.001 0.000 0.303 112 G HA3 0.694 4.653 3.960 -0.001 0.000 0.303 112 G C -1.515 173.538 174.900 0.255 0.000 1.253 112 G CA -0.685 44.498 45.100 0.138 0.000 0.974 112 G HN 0.438 nan 8.290 nan 0.000 0.483 113 Y N -2.703 117.738 120.300 0.235 0.000 2.609 113 Y HA 0.783 5.332 4.550 -0.001 0.000 0.336 113 Y C -1.985 174.156 175.900 0.402 0.000 1.129 113 Y CA -2.436 55.828 58.100 0.274 0.000 1.040 113 Y CB 1.923 40.478 38.460 0.159 0.000 1.310 113 Y HN 0.586 nan 8.280 nan 0.000 0.460 114 W N 3.307 124.846 121.300 0.400 0.000 3.089 114 W HA 0.528 5.188 4.660 -0.001 0.000 0.333 114 W C -2.039 174.696 176.519 0.359 0.000 1.053 114 W CA -1.212 56.315 57.345 0.303 0.000 1.257 114 W CB 2.335 31.997 29.460 0.335 0.000 1.281 114 W HN 0.765 nan 8.180 nan 0.000 0.427 115 K N 4.008 124.719 120.400 0.518 0.000 2.371 115 K HA 0.490 4.810 4.320 -0.001 0.000 0.251 115 K C -1.547 175.208 176.600 0.258 0.000 0.934 115 K CA -0.829 55.719 56.287 0.435 0.000 0.798 115 K CB 2.747 35.435 32.500 0.314 0.000 1.204 115 K HN 0.192 nan 8.250 nan 0.000 0.427 116 Y N -0.441 120.102 120.300 0.405 0.000 2.352 116 Y HA 0.454 5.003 4.550 -0.001 0.000 0.339 116 Y C 0.617 176.688 175.900 0.284 0.000 0.992 116 Y CA -0.717 57.590 58.100 0.344 0.000 1.100 116 Y CB 2.304 40.986 38.460 0.370 0.000 1.192 116 Y HN 0.652 nan 8.280 nan 0.000 0.458 117 G N 2.254 111.257 108.800 0.338 0.000 2.478 117 G HA2 0.409 4.368 3.960 -0.001 0.000 0.317 117 G HA3 0.409 4.368 3.960 -0.001 0.000 0.317 117 G C -2.310 172.718 174.900 0.214 0.000 1.259 117 G CA -0.518 44.735 45.100 0.255 0.000 0.933 117 G HN 0.477 nan 8.290 nan 0.000 0.478 118 Y N 2.369 122.679 120.300 0.016 0.000 2.328 118 Y HA 0.367 4.916 4.550 -0.001 0.000 0.333 118 Y C 0.087 175.959 175.900 -0.046 0.000 0.958 118 Y CA -0.965 57.052 58.100 -0.139 0.000 1.167 118 Y CB 1.329 39.511 38.460 -0.462 0.000 1.151 118 Y HN 0.673 nan 8.280 nan 0.000 0.470 119 D N 4.515 124.647 120.400 -0.445 0.000 2.699 119 D HA -0.172 4.467 4.640 -0.001 0.000 0.239 119 D C 1.155 177.398 176.300 -0.095 0.000 1.136 119 D CA 1.812 55.628 54.000 -0.306 0.000 0.668 119 D CB -1.167 39.403 40.800 -0.383 0.000 1.060 119 D HN 1.205 nan 8.370 nan 0.000 0.429 120 G N -0.528 108.249 108.800 -0.037 0.000 2.166 120 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 120 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 120 G C 0.159 175.090 174.900 0.051 0.000 0.986 120 G CA 0.910 46.018 45.100 0.014 0.000 0.683 120 G HN 0.548 nan 8.290 nan 0.000 0.527 121 Q N 0.067 119.919 119.800 0.086 0.000 2.394 121 Q HA 0.458 4.798 4.340 -0.001 0.000 0.273 121 Q C -1.100 175.015 176.000 0.192 0.000 1.089 121 Q CA -1.195 54.685 55.803 0.129 0.000 0.812 121 Q CB 1.606 30.430 28.738 0.143 0.000 1.353 121 Q HN 0.173 nan 8.270 nan 0.000 0.438 122 D N 0.890 121.396 120.400 0.177 0.000 2.506 122 D HA -0.039 4.600 4.640 -0.001 0.000 0.234 122 D C 0.317 176.793 176.300 0.293 0.000 1.143 122 D CA 1.061 55.188 54.000 0.210 0.000 0.871 122 D CB 0.633 41.527 40.800 0.156 0.000 1.190 122 D HN 0.613 nan 8.370 nan 0.000 0.459 123 H N 0.762 119.950 119.070 0.197 0.000 1.837 123 H HA 0.423 4.979 4.556 -0.001 0.000 0.168 123 H C -0.609 174.790 175.328 0.120 0.000 0.966 123 H CA 0.172 56.322 56.048 0.169 0.000 1.037 123 H CB 0.303 30.183 29.762 0.198 0.000 1.008 123 H HN 0.252 nan 8.280 nan 0.000 0.340 124 L N 1.357 122.740 121.223 0.266 0.000 2.401 124 L HA 0.425 4.765 4.340 -0.001 0.000 0.266 124 L C -1.136 176.029 176.870 0.492 0.000 0.991 124 L CA -0.644 54.319 54.840 0.204 0.000 0.818 124 L CB 2.571 44.642 42.059 0.021 0.000 1.321 124 L HN 0.317 nan 8.230 nan 0.000 0.413 125 E N 2.158 122.638 120.200 0.467 0.000 2.263 125 E HA 0.296 4.645 4.350 -0.001 0.000 0.268 125 E C -1.652 175.271 176.600 0.538 0.000 0.884 125 E CA -0.751 55.955 56.400 0.510 0.000 0.766 125 E CB 1.926 31.806 29.700 0.300 0.000 1.196 125 E HN 0.349 nan 8.360 nan 0.000 0.416 126 F N 4.232 124.408 119.950 0.376 0.000 2.495 126 F HA 0.262 4.788 4.527 -0.002 0.000 0.365 126 F C -0.620 175.140 175.800 -0.067 0.000 1.090 126 F CA -0.979 56.978 58.000 -0.071 0.000 1.235 126 F CB 0.499 39.511 39.000 0.020 0.000 1.119 126 F HN 0.439 nan 8.300 nan 0.000 0.562 127 C N 9.830 128.679 119.300 -0.752 0.000 2.317 127 C HA 0.263 4.722 4.460 -0.001 0.000 0.306 127 C C -1.184 173.186 174.990 -1.032 0.000 1.087 127 C CA -0.922 57.730 59.018 -0.610 0.000 1.529 127 C CB 0.553 28.103 27.740 -0.317 0.000 1.880 127 C HN 0.657 nan 8.230 nan 0.000 0.417 128 P HA -0.136 nan 4.420 nan 0.000 0.215 128 P C 1.055 178.115 177.300 -0.400 0.000 1.153 128 P CA 1.587 64.182 63.100 -0.842 0.000 0.853 128 P CB 0.279 31.752 31.700 -0.379 0.000 0.788 129 D N -0.955 119.278 120.400 -0.278 0.000 2.123 129 D HA -0.117 4.522 4.640 -0.001 0.000 0.196 129 D C 1.586 177.797 176.300 -0.149 0.000 0.992 129 D CA 1.970 55.874 54.000 -0.160 0.000 0.833 129 D CB -1.002 39.728 40.800 -0.116 0.000 0.954 129 D HN 0.294 nan 8.370 nan 0.000 0.455 130 T N -1.768 112.668 114.554 -0.195 0.000 3.105 130 T HA 0.251 4.600 4.350 -0.001 0.000 0.253 130 T C 1.132 175.737 174.700 -0.157 0.000 1.047 130 T CA -0.374 61.640 62.100 -0.144 0.000 0.944 130 T CB -0.180 68.615 68.868 -0.121 0.000 1.016 130 T HN 0.126 nan 8.240 nan 0.000 0.544 131 L N 2.384 123.467 121.223 -0.234 0.000 3.795 131 L HA -0.204 4.135 4.340 -0.001 0.000 0.489 131 L C -0.542 176.226 176.870 -0.170 0.000 1.259 131 L CA 0.688 55.423 54.840 -0.175 0.000 0.765 131 L CB -1.834 40.200 42.059 -0.042 0.000 1.519 131 L HN 0.715 nan 8.230 nan 0.000 0.842 132 D N -2.277 117.923 120.400 -0.334 0.000 2.851 132 D HA 0.462 5.102 4.640 -0.001 0.000 0.339 132 D C -1.040 175.076 176.300 -0.307 0.000 1.347 132 D CA -0.593 53.291 54.000 -0.194 0.000 0.888 132 D CB 0.798 41.592 40.800 -0.010 0.000 1.431 132 D HN 0.055 nan 8.370 nan 0.000 0.509 133 W N -0.059 121.299 121.300 0.097 0.000 2.844 133 W HA 0.500 5.159 4.660 -0.001 0.000 0.340 133 W C 0.120 176.581 176.519 -0.097 0.000 1.093 133 W CA -0.745 56.657 57.345 0.095 0.000 1.212 133 W CB 2.296 31.841 29.460 0.143 0.000 1.422 133 W HN 0.050 nan 8.180 nan 0.000 0.515 134 R N 1.652 122.231 120.500 0.133 0.000 2.265 134 R HA 0.496 4.835 4.340 -0.001 0.000 0.319 134 R C -0.170 176.068 176.300 -0.104 0.000 1.006 134 R CA -0.290 55.790 56.100 -0.033 0.000 0.880 134 R CB 1.405 31.713 30.300 0.014 0.000 1.077 134 R HN 0.468 nan 8.270 nan 0.000 0.454 135 A N 2.728 125.338 122.820 -0.350 0.000 2.302 135 A HA 0.387 4.706 4.320 -0.001 0.000 0.295 135 A C 0.931 178.436 177.584 -0.131 0.000 1.235 135 A CA -0.187 51.602 52.037 -0.415 0.000 0.876 135 A CB 1.055 19.472 19.000 -0.973 0.000 1.133 135 A HN 0.923 nan 8.150 nan 0.000 0.533 136 A N 2.172 124.954 122.820 -0.064 0.000 2.119 136 A HA 0.218 4.537 4.320 -0.001 0.000 0.217 136 A C 0.815 178.455 177.584 0.094 0.000 1.153 136 A CA 1.338 53.403 52.037 0.047 0.000 0.692 136 A CB -0.119 18.932 19.000 0.085 0.000 0.799 136 A HN 0.920 nan 8.150 nan 0.000 0.458 137 E N -1.443 118.810 120.200 0.088 0.000 2.392 137 E HA 0.279 4.629 4.350 -0.001 0.000 0.279 137 E C -2.644 174.078 176.600 0.204 0.000 0.964 137 E CA -1.514 54.973 56.400 0.146 0.000 0.777 137 E CB 1.306 31.097 29.700 0.151 0.000 1.249 137 E HN -0.078 nan 8.360 nan 0.000 0.449 138 P HA -0.223 nan 4.420 nan 0.000 0.219 138 P C 0.873 178.238 177.300 0.107 0.000 1.161 138 P CA 1.534 64.689 63.100 0.092 0.000 0.909 138 P CB -0.005 31.666 31.700 -0.048 0.000 0.793 139 R N -0.923 119.585 120.500 0.013 0.000 2.377 139 R HA 0.025 4.364 4.340 -0.001 0.000 0.207 139 R C 2.037 178.197 176.300 -0.234 0.000 1.075 139 R CA 1.007 57.011 56.100 -0.160 0.000 1.035 139 R CB -0.705 29.469 30.300 -0.209 0.000 0.857 139 R HN 0.221 nan 8.270 nan 0.000 0.475 140 A N -1.389 121.328 122.820 -0.172 0.000 2.220 140 A HA 0.015 4.334 4.320 -0.001 0.000 0.211 140 A C 1.062 178.427 177.584 -0.365 0.000 1.176 140 A CA -0.209 51.528 52.037 -0.500 0.000 0.834 140 A CB -0.272 18.133 19.000 -0.991 0.000 0.868 140 A HN 0.346 nan 8.150 nan 0.000 0.488 141 W N 1.087 122.198 121.300 -0.314 0.000 2.338 141 W HA -0.049 4.610 4.660 -0.001 0.000 0.304 141 W C -0.800 175.556 176.519 -0.272 0.000 1.212 141 W CA 2.070 59.266 57.345 -0.248 0.000 1.264 141 W CB -1.525 27.833 29.460 -0.171 0.000 1.142 141 W HN 0.305 nan 8.180 nan 0.000 0.512 142 P HA -0.164 nan 4.420 nan 0.000 0.216 142 P C 1.547 178.676 177.300 -0.285 0.000 1.153 142 P CA 2.635 65.646 63.100 -0.149 0.000 0.858 142 P CB -0.302 31.298 31.700 -0.167 0.000 0.789 143 T N -0.317 113.974 114.554 -0.439 0.000 2.812 143 T HA -0.129 4.220 4.350 -0.001 0.000 0.264 143 T C 1.757 175.868 174.700 -0.980 0.000 1.042 143 T CA 1.158 62.803 62.100 -0.759 0.000 1.140 143 T CB -0.469 67.859 68.868 -0.900 0.000 0.870 143 T HN 0.227 nan 8.240 nan 0.000 0.445 144 K N 1.168 121.120 120.400 -0.747 0.000 2.032 144 K HA -0.073 4.246 4.320 -0.001 0.000 0.209 144 K C 2.244 178.644 176.600 -0.333 0.000 1.048 144 K CA 1.274 57.211 56.287 -0.583 0.000 0.927 144 K CB -0.429 31.754 32.500 -0.527 0.000 0.712 144 K HN 0.311 nan 8.250 nan 0.000 0.441 145 L N 0.862 121.941 121.223 -0.241 0.000 2.079 145 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 145 L C 2.618 179.414 176.870 -0.124 0.000 1.081 145 L CA 1.394 56.165 54.840 -0.115 0.000 0.752 145 L CB -0.448 41.579 42.059 -0.054 0.000 0.896 145 L HN 0.373 nan 8.230 nan 0.000 0.433 146 E N -0.485 119.591 120.200 -0.208 0.000 2.031 146 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 146 E C 2.050 178.647 176.600 -0.006 0.000 0.994 146 E CA 1.408 57.731 56.400 -0.128 0.000 0.800 146 E CB -0.112 29.479 29.700 -0.182 0.000 0.752 146 E HN 0.484 nan 8.360 nan 0.000 0.447 147 W N 1.037 122.142 121.300 -0.326 0.000 2.421 147 W HA -0.076 4.584 4.660 -0.001 0.000 0.270 147 W C 1.534 177.960 176.519 -0.155 0.000 1.233 147 W CA 0.547 57.623 57.345 -0.447 0.000 1.226 147 W CB -0.398 28.371 29.460 -1.151 0.000 1.121 147 W HN 0.192 nan 8.180 nan 0.000 0.579 148 E N -0.689 119.602 120.200 0.152 0.000 2.479 148 E HA -0.002 4.347 4.350 -0.001 0.000 0.193 148 E C 2.016 178.651 176.600 0.058 0.000 1.049 148 E CA -0.175 56.353 56.400 0.214 0.000 0.870 148 E CB 0.031 29.844 29.700 0.188 0.000 0.944 148 E HN 0.143 nan 8.360 nan 0.000 0.492 149 R N 0.447 120.914 120.500 -0.055 0.000 2.127 149 R HA -0.074 4.266 4.340 -0.001 0.000 0.238 149 R C 0.151 176.137 176.300 -0.525 0.000 1.134 149 R CA 1.024 56.946 56.100 -0.298 0.000 0.975 149 R CB 0.210 30.272 30.300 -0.396 0.000 0.865 149 R HN 0.161 nan 8.270 nan 0.000 0.447 150 H N -0.755 118.363 119.070 0.081 0.000 2.823 150 H HA 0.162 4.717 4.556 -0.001 0.000 0.332 150 H C -0.072 175.315 175.328 0.099 0.000 0.980 150 H CA -0.548 55.541 56.048 0.069 0.000 1.286 150 H CB 1.796 31.584 29.762 0.044 0.000 1.541 150 H HN -0.034 nan 8.280 nan 0.000 0.521 151 K N 1.578 122.084 120.400 0.177 0.000 2.360 151 K HA -0.119 4.201 4.320 -0.001 0.000 0.201 151 K C 1.689 178.376 176.600 0.144 0.000 1.046 151 K CA 0.627 57.008 56.287 0.156 0.000 0.940 151 K CB 0.161 32.725 32.500 0.108 0.000 0.748 151 K HN 0.322 nan 8.250 nan 0.000 0.465 152 I N 1.868 122.520 120.570 0.135 0.000 2.194 152 I HA -0.326 3.844 4.170 -0.001 0.000 0.246 152 I C 2.307 178.470 176.117 0.076 0.000 1.093 152 I CA 1.534 62.887 61.300 0.088 0.000 1.355 152 I CB -0.269 37.765 38.000 0.058 0.000 1.046 152 I HN 0.077 nan 8.210 nan 0.000 0.413 153 R N 0.319 120.878 120.500 0.098 0.000 2.073 153 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 153 R C 2.280 178.616 176.300 0.061 0.000 1.134 153 R CA 1.672 57.800 56.100 0.047 0.000 0.952 153 R CB -0.508 29.806 30.300 0.023 0.000 0.850 153 R HN 0.471 nan 8.270 nan 0.000 0.433 154 A N 1.331 124.260 122.820 0.180 0.000 1.902 154 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 154 A C 2.187 179.829 177.584 0.098 0.000 1.181 154 A CA 1.325 53.386 52.037 0.041 0.000 0.623 154 A CB -0.499 18.535 19.000 0.057 0.000 0.818 154 A HN 0.333 nan 8.150 nan 0.000 0.443 155 R N -0.403 120.156 120.500 0.099 0.000 2.083 155 R HA -0.182 4.157 4.340 -0.001 0.000 0.237 155 R C 2.426 178.785 176.300 0.098 0.000 1.137 155 R CA 1.795 57.954 56.100 0.097 0.000 0.951 155 R CB -0.527 29.818 30.300 0.075 0.000 0.851 155 R HN 0.728 nan 8.270 nan 0.000 0.434 156 Q N 0.209 120.048 119.800 0.067 0.000 2.079 156 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 156 Q C 1.857 177.937 176.000 0.133 0.000 0.974 156 Q CA 1.234 57.085 55.803 0.080 0.000 0.840 156 Q CB -0.310 28.452 28.738 0.039 0.000 0.898 156 Q HN 0.518 nan 8.270 nan 0.000 0.430 157 N N 0.729 119.442 118.700 0.021 0.000 2.043 157 N HA -0.203 4.537 4.740 -0.001 0.000 0.193 157 N C 1.956 177.668 175.510 0.337 0.000 1.037 157 N CA 0.930 53.971 53.050 -0.015 0.000 0.851 157 N CB -0.118 37.882 38.487 -0.812 0.000 1.027 157 N HN 0.136 nan 8.380 nan 0.000 0.422 158 R N 1.090 121.810 120.500 0.367 0.000 2.096 158 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 158 R C 2.161 178.631 176.300 0.284 0.000 1.127 158 R CA 1.342 57.703 56.100 0.435 0.000 0.968 158 R CB -0.186 30.295 30.300 0.302 0.000 0.861 158 R HN 0.163 nan 8.270 nan 0.000 0.440 159 A N 0.156 123.109 122.820 0.222 0.000 1.908 159 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 159 A C 2.019 179.707 177.584 0.173 0.000 1.181 159 A CA 1.469 53.601 52.037 0.159 0.000 0.627 159 A CB -0.908 18.169 19.000 0.128 0.000 0.818 159 A HN 0.660 nan 8.150 nan 0.000 0.445 160 Y N 0.569 120.989 120.300 0.199 0.000 2.114 160 Y HA -0.163 4.386 4.550 -0.001 0.000 0.284 160 Y C 1.945 177.969 175.900 0.207 0.000 1.143 160 Y CA 1.945 60.175 58.100 0.216 0.000 1.135 160 Y CB -0.329 38.327 38.460 0.326 0.000 0.980 160 Y HN 0.204 nan 8.280 nan 0.000 0.499 161 L N -0.031 121.362 121.223 0.283 0.000 2.083 161 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 161 L C 2.028 178.910 176.870 0.020 0.000 1.083 161 L CA 1.867 56.805 54.840 0.163 0.000 0.752 161 L CB -0.454 41.818 42.059 0.355 0.000 0.899 161 L HN 0.325 nan 8.230 nan 0.000 0.433 162 E N -1.272 118.956 120.200 0.045 0.000 2.415 162 E HA -0.043 4.306 4.350 -0.001 0.000 0.197 162 E C 1.925 178.515 176.600 -0.016 0.000 1.007 162 E CA 0.009 56.422 56.400 0.022 0.000 0.890 162 E CB 0.509 30.238 29.700 0.049 0.000 0.891 162 E HN 0.341 nan 8.360 nan 0.000 0.496 163 R N 0.347 120.818 120.500 -0.049 0.000 2.580 163 R HA -0.002 4.337 4.340 -0.001 0.000 0.169 163 R C 1.120 177.353 176.300 -0.111 0.000 1.399 163 R CA 0.427 56.496 56.100 -0.051 0.000 1.206 163 R CB 0.031 30.323 30.300 -0.013 0.000 1.215 163 R HN -0.104 nan 8.270 nan 0.000 0.486 164 D N 1.153 121.452 120.400 -0.169 0.000 2.106 164 D HA -0.232 4.408 4.640 -0.001 0.000 0.191 164 D C 1.828 177.941 176.300 -0.312 0.000 0.997 164 D CA 1.546 55.417 54.000 -0.215 0.000 0.834 164 D CB -0.763 39.925 40.800 -0.186 0.000 0.956 164 D HN 0.287 nan 8.370 nan 0.000 0.448 165 c N 1.034 119.251 118.600 -0.639 0.000 2.413 165 c HA -0.111 4.458 4.570 -0.001 0.000 0.277 165 c C -0.486 173.550 174.090 -0.089 0.000 1.228 165 c CA 1.043 57.150 56.329 -0.370 0.000 1.731 165 c CB -1.273 41.006 42.510 -0.386 0.000 2.042 165 c HN 0.217 nan 8.230 nan 0.000 0.468 166 P HA -0.038 nan 4.420 nan 0.000 0.216 166 P C 1.612 178.906 177.300 -0.011 0.000 1.150 166 P CA 2.619 65.708 63.100 -0.018 0.000 0.837 166 P CB -0.281 31.409 31.700 -0.016 0.000 0.786 167 A N -0.298 122.507 122.820 -0.026 0.000 1.933 167 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 167 A C 2.363 179.953 177.584 0.010 0.000 1.175 167 A CA 1.586 53.617 52.037 -0.010 0.000 0.628 167 A CB -1.392 17.599 19.000 -0.014 0.000 0.814 167 A HN 0.189 nan 8.150 nan 0.000 0.444 168 Q N -1.062 118.756 119.800 0.030 0.000 2.230 168 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 168 Q C 1.920 177.957 176.000 0.062 0.000 0.963 168 Q CA 1.195 57.043 55.803 0.075 0.000 0.866 168 Q CB -0.133 28.701 28.738 0.160 0.000 0.931 168 Q HN 0.564 nan 8.270 nan 0.000 0.452 169 L N 0.746 122.000 121.223 0.053 0.000 2.005 169 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 169 L C 2.201 179.068 176.870 -0.005 0.000 1.072 169 L CA 1.774 56.638 54.840 0.039 0.000 0.744 169 L CB -0.623 41.470 42.059 0.056 0.000 0.895 169 L HN 0.169 nan 8.230 nan 0.000 0.433 170 Q N -0.227 119.563 119.800 -0.015 0.000 2.045 170 Q HA -0.303 4.036 4.340 -0.001 0.000 0.206 170 Q C 2.273 178.250 176.000 -0.037 0.000 0.991 170 Q CA 2.318 58.095 55.803 -0.043 0.000 0.851 170 Q CB -0.584 28.136 28.738 -0.031 0.000 0.911 170 Q HN 0.675 nan 8.270 nan 0.000 0.418 171 Q N 0.009 119.802 119.800 -0.011 0.000 2.181 171 Q HA -0.079 4.261 4.340 -0.001 0.000 0.205 171 Q C 2.202 178.204 176.000 0.002 0.000 0.980 171 Q CA 0.847 56.651 55.803 0.002 0.000 0.862 171 Q CB -0.024 28.729 28.738 0.024 0.000 0.905 171 Q HN 0.320 nan 8.270 nan 0.000 0.429 172 L N -0.323 120.893 121.223 -0.012 0.000 2.095 172 L HA -0.097 4.243 4.340 -0.001 0.000 0.204 172 L C 1.987 178.836 176.870 -0.035 0.000 1.080 172 L CA 0.536 55.367 54.840 -0.015 0.000 0.759 172 L CB -0.144 41.852 42.059 -0.105 0.000 0.914 172 L HN 0.274 nan 8.230 nan 0.000 0.439 173 L N -0.228 120.949 121.223 -0.077 0.000 2.353 173 L HA -0.214 4.125 4.340 -0.001 0.000 0.220 173 L C 2.300 179.075 176.870 -0.159 0.000 1.133 173 L CA 0.718 55.471 54.840 -0.145 0.000 0.798 173 L CB -0.245 41.693 42.059 -0.202 0.000 0.922 173 L HN 0.332 nan 8.230 nan 0.000 0.445 174 E N 0.812 120.950 120.200 -0.102 0.000 2.004 174 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 174 E C 1.862 178.407 176.600 -0.092 0.000 0.985 174 E CA 0.867 57.217 56.400 -0.082 0.000 0.832 174 E CB -0.059 29.619 29.700 -0.038 0.000 0.787 174 E HN 0.235 nan 8.360 nan 0.000 0.466 175 L N -0.059 121.147 121.223 -0.029 0.000 2.642 175 L HA 0.142 4.481 4.340 -0.001 0.000 0.236 175 L C 1.795 178.571 176.870 -0.158 0.000 1.169 175 L CA 1.497 56.349 54.840 0.019 0.000 0.851 175 L CB -1.948 40.213 42.059 0.171 0.000 0.968 175 L HN 0.285 nan 8.230 nan 0.000 0.453 176 G N -0.187 108.354 108.800 -0.433 0.000 2.608 176 G HA2 0.017 3.976 3.960 -0.001 0.000 0.210 176 G HA3 0.017 3.976 3.960 -0.001 0.000 0.210 176 G C 1.086 175.569 174.900 -0.695 0.000 1.139 176 G CA 0.328 44.769 45.100 -1.099 0.000 0.812 176 G HN 0.535 nan 8.290 nan 0.000 0.529 177 R N 0.425 120.708 120.500 -0.361 0.000 2.523 177 R HA 0.420 4.760 4.340 -0.001 0.000 0.281 177 R C 1.560 177.744 176.300 -0.194 0.000 0.969 177 R CA 1.075 57.039 56.100 -0.226 0.000 1.093 177 R CB -1.197 29.019 30.300 -0.140 0.000 0.917 177 R HN 1.695 nan 8.270 nan 0.000 0.408 178 G N -0.134 108.579 108.800 -0.144 0.000 2.279 178 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.223 178 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.223 178 G C 1.010 175.860 174.900 -0.084 0.000 1.015 178 G CA 0.868 45.915 45.100 -0.089 0.000 0.621 178 G HN 1.408 nan 8.290 nan 0.000 0.506 179 V N 0.137 119.942 119.914 -0.182 0.000 3.090 179 V HA 0.383 4.502 4.120 -0.001 0.000 0.237 179 V C 2.221 178.206 176.094 -0.182 0.000 1.209 179 V CA 1.202 63.426 62.300 -0.127 0.000 1.209 179 V CB -0.227 31.585 31.823 -0.019 0.000 0.971 179 V HN 0.295 nan 8.190 nan 0.000 0.477 180 L N 2.363 123.293 121.223 -0.488 0.000 1.994 180 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 180 L C 2.249 179.134 176.870 0.026 0.000 1.071 180 L CA 2.582 57.233 54.840 -0.315 0.000 0.745 180 L CB -0.937 40.810 42.059 -0.519 0.000 0.892 180 L HN 0.629 nan 8.230 nan 0.000 0.431 181 D N -1.648 118.737 120.400 -0.025 0.000 2.371 181 D HA -0.144 4.495 4.640 -0.001 0.000 0.221 181 D C 0.595 176.947 176.300 0.086 0.000 0.986 181 D CA -0.043 53.984 54.000 0.044 0.000 0.899 181 D CB -0.231 40.576 40.800 0.011 0.000 0.902 181 D HN 0.284 nan 8.370 nan 0.000 0.530 182 Q N 1.797 121.660 119.800 0.105 0.000 2.262 182 Q HA 0.073 4.412 4.340 -0.001 0.000 0.272 182 Q C -0.439 175.721 176.000 0.267 0.000 1.076 182 Q CA 0.328 56.214 55.803 0.138 0.000 0.905 182 Q CB 0.656 29.451 28.738 0.095 0.000 1.182 182 Q HN 0.384 nan 8.270 nan 0.000 0.390 183 Q N 1.101 121.031 119.800 0.216 0.000 2.316 183 Q HA 0.626 4.965 4.340 -0.001 0.000 0.264 183 Q C -0.828 175.329 176.000 0.261 0.000 0.987 183 Q CA -0.971 55.005 55.803 0.288 0.000 0.852 183 Q CB 2.046 30.904 28.738 0.199 0.000 1.287 183 Q HN 0.365 nan 8.270 nan 0.000 0.448 184 V N 2.220 122.320 119.914 0.310 0.000 2.384 184 V HA 0.533 4.653 4.120 -0.001 0.000 0.287 184 V C -2.558 173.629 176.094 0.155 0.000 1.020 184 V CA -2.455 59.966 62.300 0.202 0.000 0.850 184 V CB 1.561 33.488 31.823 0.172 0.000 0.987 184 V HN 0.709 nan 8.190 nan 0.000 0.436 185 P HA 0.342 nan 4.420 nan 0.000 0.272 185 P C -2.847 174.432 177.300 -0.035 0.000 1.230 185 P CA -1.394 61.698 63.100 -0.013 0.000 0.788 185 P CB 0.226 31.950 31.700 0.040 0.000 0.949 186 P HA 0.300 nan 4.420 nan 0.000 0.281 186 P C -0.529 176.764 177.300 -0.011 0.000 1.249 186 P CA -0.387 62.691 63.100 -0.036 0.000 0.810 186 P CB 0.945 32.515 31.700 -0.216 0.000 1.008 187 L N 2.409 123.653 121.223 0.036 0.000 2.265 187 L HA 0.271 4.611 4.340 -0.001 0.000 0.288 187 L C -0.258 176.626 176.870 0.024 0.000 1.058 187 L CA -0.754 54.103 54.840 0.029 0.000 0.809 187 L CB 1.061 43.145 42.059 0.043 0.000 1.179 187 L HN 0.108 nan 8.230 nan 0.000 0.429 188 V N 5.192 125.110 119.914 0.006 0.000 2.398 188 V HA 0.436 4.555 4.120 -0.001 0.000 0.286 188 V C -0.118 175.988 176.094 0.021 0.000 1.026 188 V CA -0.752 61.549 62.300 0.001 0.000 0.868 188 V CB 1.472 33.276 31.823 -0.032 0.000 0.982 188 V HN 0.648 nan 8.190 nan 0.000 0.443 189 K N 3.489 123.912 120.400 0.039 0.000 2.422 189 K HA 0.687 5.006 4.320 -0.001 0.000 0.251 189 K C -1.587 175.066 176.600 0.087 0.000 0.933 189 K CA -0.822 55.499 56.287 0.056 0.000 0.798 189 K CB 2.980 35.511 32.500 0.052 0.000 1.238 189 K HN 0.364 nan 8.250 nan 0.000 0.428 190 V N 2.868 122.857 119.914 0.125 0.000 2.293 190 V HA 0.156 4.275 4.120 -0.001 0.000 0.275 190 V C 0.421 176.657 176.094 0.237 0.000 1.021 190 V CA -0.540 61.890 62.300 0.217 0.000 0.815 190 V CB 0.949 32.949 31.823 0.296 0.000 1.025 190 V HN 0.964 nan 8.190 nan 0.000 0.448 191 T N 1.884 116.549 114.554 0.185 0.000 2.884 191 T HA 0.702 5.051 4.350 -0.001 0.000 0.277 191 T C -0.432 174.388 174.700 0.201 0.000 0.976 191 T CA -0.510 61.644 62.100 0.089 0.000 0.956 191 T CB 1.711 70.567 68.868 -0.020 0.000 1.113 191 T HN 0.817 nan 8.240 nan 0.000 0.554 192 H N -0.795 118.388 119.070 0.189 0.000 3.037 192 H HA 0.479 5.034 4.556 -0.001 0.000 0.355 192 H C -1.928 173.521 175.328 0.202 0.000 1.263 192 H CA -0.735 55.446 56.048 0.221 0.000 1.129 192 H CB 1.356 31.357 29.762 0.398 0.000 1.861 192 H HN 0.905 nan 8.280 nan 0.000 0.546 193 H N 1.275 120.448 119.070 0.173 0.000 2.970 193 H HA 0.483 5.039 4.556 -0.001 0.000 0.315 193 H C -1.591 173.800 175.328 0.105 0.000 0.992 193 H CA -0.354 55.749 56.048 0.092 0.000 1.363 193 H CB 0.867 30.635 29.762 0.011 0.000 1.532 193 H HN 0.499 nan 8.280 nan 0.000 0.514 194 V N 4.985 124.795 119.914 -0.172 0.000 2.532 194 V HA 0.573 4.692 4.120 -0.001 0.000 0.295 194 V C 0.429 176.362 176.094 -0.267 0.000 1.041 194 V CA -0.019 62.192 62.300 -0.150 0.000 0.926 194 V CB 1.471 33.298 31.823 0.006 0.000 0.992 194 V HN 0.993 nan 8.190 nan 0.000 0.457 195 T N -0.304 114.148 114.554 -0.170 0.000 2.812 195 T HA 0.316 4.665 4.350 -0.001 0.000 0.294 195 T C 0.939 175.593 174.700 -0.077 0.000 1.159 195 T CA 0.110 62.136 62.100 -0.124 0.000 1.008 195 T CB 1.672 70.484 68.868 -0.095 0.000 1.289 195 T HN 0.546 nan 8.240 nan 0.000 0.514 196 S N 0.932 116.600 115.700 -0.053 0.000 2.399 196 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 196 S C 1.937 176.511 174.600 -0.044 0.000 1.022 196 S CA 1.366 59.541 58.200 -0.042 0.000 0.983 196 S CB -0.775 62.408 63.200 -0.029 0.000 0.803 196 S HN 0.866 nan 8.310 nan 0.000 0.480 197 S N -0.034 115.640 115.700 -0.043 0.000 2.470 197 S HA 0.441 4.910 4.470 -0.001 0.000 0.222 197 S C 0.393 174.957 174.600 -0.059 0.000 1.024 197 S CA 0.055 58.230 58.200 -0.043 0.000 0.931 197 S CB 0.143 63.325 63.200 -0.031 0.000 0.791 197 S HN 0.407 nan 8.310 nan 0.000 0.513 198 V N 0.912 120.785 119.914 -0.068 0.000 3.147 198 V HA 0.522 4.641 4.120 -0.001 0.000 0.299 198 V C -1.855 174.176 176.094 -0.105 0.000 1.302 198 V CA -0.406 61.839 62.300 -0.092 0.000 1.015 198 V CB 2.065 33.842 31.823 -0.076 0.000 1.086 198 V HN 0.251 nan 8.190 nan 0.000 0.437 199 T N 3.291 117.754 114.554 -0.152 0.000 2.807 199 T HA 0.531 4.880 4.350 -0.001 0.000 0.279 199 T C -0.513 174.095 174.700 -0.154 0.000 0.993 199 T CA -0.219 61.789 62.100 -0.154 0.000 0.970 199 T CB 1.320 70.035 68.868 -0.256 0.000 0.950 199 T HN 0.805 nan 8.240 nan 0.000 0.441 200 T N 4.631 119.158 114.554 -0.046 0.000 2.743 200 T HA 0.464 4.813 4.350 -0.001 0.000 0.292 200 T C 0.113 174.804 174.700 -0.014 0.000 0.972 200 T CA -0.538 61.534 62.100 -0.047 0.000 0.967 200 T CB 0.180 69.069 68.868 0.035 0.000 0.926 200 T HN 0.320 nan 8.240 nan 0.000 0.459 201 L N 3.620 124.760 121.223 -0.139 0.000 2.334 201 L HA 0.611 4.950 4.340 -0.001 0.000 0.277 201 L C 0.547 177.503 176.870 0.144 0.000 1.075 201 L CA -0.733 54.088 54.840 -0.032 0.000 0.804 201 L CB 1.120 42.960 42.059 -0.365 0.000 1.174 201 L HN 0.422 nan 8.230 nan 0.000 0.438 202 R N 2.127 122.809 120.500 0.303 0.000 2.532 202 R HA 0.439 4.779 4.340 -0.001 0.000 0.297 202 R C -1.582 174.920 176.300 0.337 0.000 0.984 202 R CA -0.448 55.829 56.100 0.294 0.000 0.884 202 R CB 1.769 32.116 30.300 0.077 0.000 1.182 202 R HN 0.724 nan 8.270 nan 0.000 0.442 203 c N 5.247 124.022 118.600 0.293 0.000 2.298 203 c HA 0.617 5.186 4.570 -0.001 0.000 0.323 203 c C -0.538 173.613 174.090 0.102 0.000 1.284 203 c CA -0.558 55.812 56.329 0.069 0.000 1.577 203 c CB 0.293 42.581 42.510 -0.370 0.000 2.249 203 c HN 0.897 nan 8.230 nan 0.000 0.497 204 R N 4.112 124.680 120.500 0.114 0.000 2.562 204 R HA 0.735 5.074 4.340 -0.001 0.000 0.298 204 R C -0.657 175.706 176.300 0.104 0.000 0.961 204 R CA -0.317 55.887 56.100 0.174 0.000 0.881 204 R CB 1.835 32.256 30.300 0.201 0.000 1.159 204 R HN 0.800 nan 8.270 nan 0.000 0.450 205 A N 4.409 127.303 122.820 0.123 0.000 2.273 205 A HA 0.573 4.892 4.320 -0.001 0.000 0.315 205 A C -0.631 177.098 177.584 0.242 0.000 1.256 205 A CA -0.675 51.407 52.037 0.075 0.000 0.851 205 A CB 0.438 19.380 19.000 -0.097 0.000 1.172 205 A HN 0.583 nan 8.150 nan 0.000 0.508 206 L N 1.654 122.998 121.223 0.202 0.000 2.330 206 L HA 0.494 4.833 4.340 -0.001 0.000 0.271 206 L C 0.121 177.110 176.870 0.199 0.000 1.013 206 L CA -1.144 53.819 54.840 0.205 0.000 0.816 206 L CB 0.991 43.124 42.059 0.124 0.000 1.287 206 L HN 0.739 nan 8.230 nan 0.000 0.435 207 N N 0.571 119.338 118.700 0.113 0.000 2.707 207 N HA -0.269 4.470 4.740 -0.001 0.000 0.253 207 N C -0.867 174.710 175.510 0.112 0.000 0.998 207 N CA 1.072 54.155 53.050 0.055 0.000 0.751 207 N CB -1.610 36.904 38.487 0.044 0.000 0.920 207 N HN 0.704 nan 8.380 nan 0.000 0.539 208 Y N -1.622 118.710 120.300 0.054 0.000 2.596 208 Y HA 0.789 5.338 4.550 -0.002 0.000 0.326 208 Y C -0.214 175.825 175.900 0.231 0.000 1.167 208 Y CA -1.533 56.577 58.100 0.016 0.000 1.246 208 Y CB 1.142 39.470 38.460 -0.221 0.000 1.347 208 Y HN 0.120 nan 8.280 nan 0.000 0.515 209 Y N 0.915 121.387 120.300 0.286 0.000 2.527 209 Y HA 0.370 4.919 4.550 -0.002 0.000 0.328 209 Y C -3.160 173.004 175.900 0.440 0.000 1.216 209 Y CA -2.177 56.125 58.100 0.337 0.000 1.152 209 Y CB 1.552 40.150 38.460 0.229 0.000 1.342 209 Y HN 0.612 nan 8.280 nan 0.000 0.465 210 P HA 0.045 nan 4.420 nan 0.000 0.274 210 P C -0.404 176.865 177.300 -0.050 0.000 1.264 210 P CA 0.351 62.972 63.100 -0.797 0.000 0.795 210 P CB 0.761 32.088 31.700 -0.623 0.000 1.064 211 Q N -0.877 118.732 119.800 -0.318 0.000 2.172 211 Q HA -0.033 4.306 4.340 -0.001 0.000 0.200 211 Q C 0.728 176.750 176.000 0.035 0.000 0.964 211 Q CA 0.694 56.267 55.803 -0.382 0.000 0.855 211 Q CB -0.550 27.520 28.738 -1.112 0.000 0.918 211 Q HN 0.357 nan 8.270 nan 0.000 0.444 212 N N 1.407 120.077 118.700 -0.050 0.000 2.440 212 N HA 0.189 4.928 4.740 -0.001 0.000 0.265 212 N C -1.070 174.458 175.510 0.030 0.000 1.239 212 N CA 0.571 53.598 53.050 -0.039 0.000 0.909 212 N CB 0.610 39.032 38.487 -0.108 0.000 1.066 212 N HN 0.255 nan 8.380 nan 0.000 0.474 213 I N 0.783 121.358 120.570 0.009 0.000 3.195 213 I HA 0.274 4.443 4.170 -0.001 0.000 0.313 213 I C -0.896 175.179 176.117 -0.070 0.000 1.237 213 I CA -0.510 60.767 61.300 -0.039 0.000 0.963 213 I CB 2.501 40.354 38.000 -0.245 0.000 1.278 213 I HN 0.189 nan 8.210 nan 0.000 0.460 214 T N 5.864 120.366 114.554 -0.086 0.000 2.841 214 T HA 0.625 4.974 4.350 -0.001 0.000 0.285 214 T C -0.911 173.731 174.700 -0.097 0.000 0.991 214 T CA -0.445 61.614 62.100 -0.067 0.000 0.966 214 T CB 0.927 69.765 68.868 -0.050 0.000 0.962 214 T HN 0.371 nan 8.240 nan 0.000 0.438 215 M N 4.350 123.894 119.600 -0.093 0.000 2.327 215 M HA 0.527 5.007 4.480 -0.001 0.000 0.298 215 M C -0.783 175.393 176.300 -0.208 0.000 1.065 215 M CA -0.898 54.293 55.300 -0.182 0.000 0.916 215 M CB 2.544 35.021 32.600 -0.206 0.000 1.630 215 M HN 0.550 nan 8.290 nan 0.000 0.442 216 K N 1.066 121.259 120.400 -0.345 0.000 2.556 216 K HA 0.601 4.920 4.320 -0.001 0.000 0.274 216 K C -2.154 174.091 176.600 -0.592 0.000 0.966 216 K CA -0.923 55.122 56.287 -0.402 0.000 0.865 216 K CB 1.638 34.181 32.500 0.073 0.000 1.444 216 K HN 0.579 nan 8.250 nan 0.000 0.433 217 W N 1.838 122.841 121.300 -0.495 0.000 2.381 217 W HA 0.510 5.170 4.660 -0.000 0.000 0.329 217 W C -0.430 176.111 176.519 0.036 0.000 1.157 217 W CA -0.803 56.418 57.345 -0.206 0.000 1.240 217 W CB 1.188 30.506 29.460 -0.236 0.000 1.199 217 W HN 0.176 nan 8.180 nan 0.000 0.579 218 L N 3.104 124.538 121.223 0.351 0.000 2.362 218 L HA 0.446 4.785 4.340 -0.001 0.000 0.275 218 L C -0.202 176.759 176.870 0.151 0.000 0.998 218 L CA -1.154 53.812 54.840 0.211 0.000 0.820 218 L CB 1.783 43.916 42.059 0.123 0.000 1.270 218 L HN 0.319 nan 8.230 nan 0.000 0.415 219 K N 3.660 124.080 120.400 0.033 0.000 2.339 219 K HA 0.206 4.525 4.320 -0.001 0.000 0.264 219 K C -0.921 175.579 176.600 -0.167 0.000 0.986 219 K CA -0.374 55.772 56.287 -0.235 0.000 0.866 219 K CB 0.760 33.134 32.500 -0.210 0.000 1.103 219 K HN 0.575 nan 8.250 nan 0.000 0.441 220 D N 4.624 124.903 120.400 -0.202 0.000 2.716 220 D HA -0.168 4.471 4.640 -0.001 0.000 0.239 220 D C -0.432 175.841 176.300 -0.045 0.000 1.125 220 D CA 1.113 55.046 54.000 -0.111 0.000 0.681 220 D CB -0.540 40.199 40.800 -0.103 0.000 1.070 220 D HN 0.940 nan 8.370 nan 0.000 0.432 221 K N -2.612 117.777 120.400 -0.020 0.000 3.495 221 K HA -0.278 4.041 4.320 -0.001 0.000 0.315 221 K C 0.280 176.890 176.600 0.017 0.000 1.301 221 K CA 1.298 57.591 56.287 0.010 0.000 0.985 221 K CB -1.329 31.175 32.500 0.007 0.000 1.244 221 K HN 0.518 nan 8.250 nan 0.000 0.433 222 Q N 0.689 120.498 119.800 0.014 0.000 2.345 222 Q HA 0.376 4.716 4.340 -0.001 0.000 0.268 222 Q C -2.519 173.517 176.000 0.060 0.000 1.054 222 Q CA -2.394 53.427 55.803 0.029 0.000 0.835 222 Q CB 2.158 30.905 28.738 0.016 0.000 1.339 222 Q HN -0.107 nan 8.270 nan 0.000 0.447 223 P HA -0.068 nan 4.420 nan 0.000 0.265 223 P C -0.850 176.535 177.300 0.142 0.000 1.187 223 P CA 0.703 63.873 63.100 0.116 0.000 0.766 223 P CB 0.583 32.337 31.700 0.090 0.000 0.820 224 M N 2.270 122.009 119.600 0.232 0.000 2.336 224 M HA 0.163 4.642 4.480 -0.001 0.000 0.342 224 M C 0.477 176.898 176.300 0.202 0.000 1.128 224 M CA -0.842 54.610 55.300 0.253 0.000 1.016 224 M CB 1.183 34.035 32.600 0.421 0.000 1.665 224 M HN 0.378 nan 8.290 nan 0.000 0.445 225 D N 2.458 122.919 120.400 0.101 0.000 2.586 225 D HA -0.049 4.591 4.640 -0.001 0.000 0.234 225 D C 0.849 177.093 176.300 -0.094 0.000 1.132 225 D CA 0.124 54.134 54.000 0.017 0.000 0.860 225 D CB 0.644 41.444 40.800 0.001 0.000 1.159 225 D HN 0.740 nan 8.370 nan 0.000 0.490 226 A N 3.932 126.660 122.820 -0.152 0.000 1.997 226 A HA -0.294 4.025 4.320 -0.001 0.000 0.221 226 A C 1.753 179.023 177.584 -0.523 0.000 1.172 226 A CA 1.662 53.468 52.037 -0.384 0.000 0.645 226 A CB -0.525 18.361 19.000 -0.190 0.000 0.813 226 A HN 0.696 nan 8.150 nan 0.000 0.454 227 K N -0.161 120.078 120.400 -0.268 0.000 2.591 227 K HA 0.096 4.415 4.320 -0.001 0.000 0.197 227 K C 1.023 177.528 176.600 -0.159 0.000 1.026 227 K CA 0.465 56.637 56.287 -0.191 0.000 1.127 227 K CB 0.261 32.702 32.500 -0.097 0.000 0.871 227 K HN 0.286 nan 8.250 nan 0.000 0.507 228 E N 0.371 120.438 120.200 -0.222 0.000 2.364 228 E HA 0.079 4.428 4.350 -0.001 0.000 0.196 228 E C -0.431 176.219 176.600 0.084 0.000 0.990 228 E CA 0.318 56.700 56.400 -0.031 0.000 0.886 228 E CB 0.489 30.254 29.700 0.108 0.000 0.866 228 E HN 0.327 nan 8.360 nan 0.000 0.493 229 F N 0.205 120.229 119.950 0.123 0.000 2.588 229 F HA 0.480 5.007 4.527 -0.001 0.000 0.314 229 F C -0.482 175.408 175.800 0.149 0.000 1.134 229 F CA -1.825 56.271 58.000 0.160 0.000 0.961 229 F CB 0.446 39.645 39.000 0.330 0.000 1.239 229 F HN -0.359 nan 8.300 nan 0.000 0.448 230 E N 2.970 123.338 120.200 0.280 0.000 2.492 230 E HA 0.178 4.527 4.350 -0.001 0.000 0.266 230 E C -2.468 174.317 176.600 0.308 0.000 1.047 230 E CA -1.287 55.233 56.400 0.199 0.000 0.968 230 E CB -0.592 29.223 29.700 0.192 0.000 0.960 230 E HN 0.463 nan 8.360 nan 0.000 0.452 231 P HA -0.012 nan 4.420 nan 0.000 0.271 231 P C -0.659 176.759 177.300 0.198 0.000 1.244 231 P CA -0.428 62.792 63.100 0.200 0.000 0.793 231 P CB 0.448 32.200 31.700 0.086 0.000 0.984 232 K N 0.027 120.512 120.400 0.143 0.000 2.285 232 K HA 0.209 4.528 4.320 -0.001 0.000 0.255 232 K C 0.166 176.745 176.600 -0.034 0.000 1.000 232 K CA -0.093 56.228 56.287 0.056 0.000 0.887 232 K CB 0.097 32.597 32.500 -0.001 0.000 0.997 232 K HN 0.311 nan 8.250 nan 0.000 0.510 233 D N 0.339 120.615 120.400 -0.207 0.000 2.629 233 D HA 0.289 4.928 4.640 -0.001 0.000 0.250 233 D C -1.510 174.535 176.300 -0.425 0.000 1.126 233 D CA -0.493 53.290 54.000 -0.362 0.000 0.852 233 D CB 2.011 42.414 40.800 -0.661 0.000 1.335 233 D HN 0.230 nan 8.370 nan 0.000 0.518 234 V N 4.705 124.471 119.914 -0.246 0.000 2.409 234 V HA 0.504 4.623 4.120 -0.001 0.000 0.291 234 V C 0.040 176.064 176.094 -0.116 0.000 1.020 234 V CA -0.504 61.710 62.300 -0.143 0.000 0.848 234 V CB 1.577 33.370 31.823 -0.051 0.000 0.990 234 V HN 0.387 nan 8.190 nan 0.000 0.430 235 L N 7.250 128.418 121.223 -0.092 0.000 2.354 235 L HA 0.691 5.031 4.340 -0.001 0.000 0.264 235 L C -2.522 174.388 176.870 0.067 0.000 1.008 235 L CA -1.769 53.051 54.840 -0.033 0.000 0.819 235 L CB 3.159 45.143 42.059 -0.124 0.000 1.339 235 L HN 0.420 nan 8.230 nan 0.000 0.420 236 P HA 0.304 nan 4.420 nan 0.000 0.285 236 P C -1.584 175.611 177.300 -0.176 0.000 1.269 236 P CA -0.668 62.324 63.100 -0.181 0.000 0.844 236 P CB 1.259 32.867 31.700 -0.153 0.000 1.094 237 N N -0.360 118.177 118.700 -0.272 0.000 2.335 237 N HA 0.248 4.988 4.740 -0.001 0.000 0.304 237 N C 1.456 176.853 175.510 -0.188 0.000 1.135 237 N CA -0.448 52.500 53.050 -0.170 0.000 0.817 237 N CB 1.525 39.917 38.487 -0.157 0.000 1.294 237 N HN 0.503 nan 8.380 nan 0.000 0.497 238 G N 0.131 108.855 108.800 -0.127 0.000 2.470 238 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 238 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 238 G C 0.710 175.526 174.900 -0.139 0.000 1.121 238 G CA 0.755 45.781 45.100 -0.123 0.000 0.766 238 G HN 0.700 nan 8.290 nan 0.000 0.553 239 D N -0.908 119.407 120.400 -0.142 0.000 2.324 239 D HA 0.260 4.900 4.640 -0.001 0.000 0.235 239 D C 1.642 177.843 176.300 -0.165 0.000 1.095 239 D CA 0.499 54.419 54.000 -0.134 0.000 0.871 239 D CB -0.518 40.219 40.800 -0.105 0.000 0.906 239 D HN 0.402 nan 8.370 nan 0.000 0.522 240 G N -0.572 108.096 108.800 -0.221 0.000 2.175 240 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 240 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 240 G C 0.467 175.196 174.900 -0.286 0.000 0.982 240 G CA 0.517 45.473 45.100 -0.241 0.000 0.641 240 G HN 0.845 nan 8.290 nan 0.000 0.527 241 T N -2.227 112.136 114.554 -0.318 0.000 2.938 241 T HA 0.806 5.155 4.350 -0.001 0.000 0.285 241 T C -0.314 174.053 174.700 -0.553 0.000 1.028 241 T CA -0.821 61.135 62.100 -0.240 0.000 1.005 241 T CB 2.428 71.230 68.868 -0.110 0.000 1.157 241 T HN 0.437 nan 8.240 nan 0.000 0.550 242 Y N -0.236 119.831 120.300 -0.389 0.000 2.634 242 Y HA 0.618 5.167 4.550 -0.002 0.000 0.340 242 Y C 0.005 175.524 175.900 -0.636 0.000 1.058 242 Y CA -1.025 56.745 58.100 -0.549 0.000 1.081 242 Y CB 2.161 40.185 38.460 -0.727 0.000 1.295 242 Y HN 0.950 nan 8.280 nan 0.000 0.487 243 Q N 0.201 119.933 119.800 -0.114 0.000 2.416 243 Q HA 0.865 5.204 4.340 -0.001 0.000 0.281 243 Q C -1.392 174.723 176.000 0.192 0.000 1.067 243 Q CA -1.228 54.668 55.803 0.155 0.000 0.809 243 Q CB 2.882 31.702 28.738 0.137 0.000 1.418 243 Q HN 0.864 nan 8.270 nan 0.000 0.411 244 G N 0.653 109.611 108.800 0.263 0.000 2.690 244 G HA2 0.771 4.731 3.960 -0.001 0.000 0.291 244 G HA3 0.771 4.731 3.960 -0.001 0.000 0.291 244 G C -2.156 172.815 174.900 0.119 0.000 1.403 244 G CA -0.655 44.468 45.100 0.038 0.000 0.864 244 G HN 0.832 nan 8.290 nan 0.000 0.480 245 W N 0.255 121.597 121.300 0.070 0.000 3.248 245 W HA 0.762 5.421 4.660 -0.001 0.000 0.311 245 W C -1.264 175.282 176.519 0.045 0.000 1.258 245 W CA -2.027 55.343 57.345 0.041 0.000 1.191 245 W CB 0.374 29.874 29.460 0.067 0.000 1.389 245 W HN 0.751 nan 8.180 nan 0.000 0.561 246 I N 0.070 120.875 120.570 0.393 0.000 2.934 246 I HA 0.927 5.096 4.170 -0.001 0.000 0.306 246 I C -0.735 175.693 176.117 0.517 0.000 1.110 246 I CA -1.005 60.510 61.300 0.359 0.000 1.019 246 I CB 2.474 40.469 38.000 -0.008 0.000 1.227 246 I HN 0.424 nan 8.210 nan 0.000 0.434 247 T N 4.265 119.153 114.554 0.557 0.000 2.907 247 T HA 0.759 5.108 4.350 -0.001 0.000 0.292 247 T C -1.337 173.495 174.700 0.219 0.000 1.043 247 T CA -0.470 61.864 62.100 0.391 0.000 1.003 247 T CB 1.936 70.924 68.868 0.200 0.000 1.084 247 T HN 0.548 nan 8.240 nan 0.000 0.483 248 L N 2.420 123.518 121.223 -0.207 0.000 2.562 248 L HA 0.771 5.111 4.340 -0.001 0.000 0.266 248 L C -1.036 175.552 176.870 -0.471 0.000 0.949 248 L CA -0.483 54.015 54.840 -0.571 0.000 0.879 248 L CB 1.308 42.434 42.059 -1.554 0.000 1.278 248 L HN 0.753 nan 8.230 nan 0.000 0.404 249 A N 4.887 127.513 122.820 -0.323 0.000 2.276 249 A HA 0.765 5.084 4.320 -0.001 0.000 0.300 249 A C -0.585 176.782 177.584 -0.361 0.000 1.235 249 A CA 0.042 51.916 52.037 -0.270 0.000 0.867 249 A CB 0.665 19.577 19.000 -0.145 0.000 1.137 249 A HN 1.326 nan 8.150 nan 0.000 0.527 250 V N -0.002 119.671 119.914 -0.401 0.000 3.078 250 V HA 0.798 4.917 4.120 -0.001 0.000 0.311 250 V C -3.178 172.752 176.094 -0.272 0.000 1.138 250 V CA -2.834 59.212 62.300 -0.425 0.000 1.007 250 V CB 1.813 33.183 31.823 -0.755 0.000 1.045 250 V HN 0.590 nan 8.190 nan 0.000 0.432 251 P HA 0.344 nan 4.420 nan 0.000 0.268 251 P C -2.763 174.441 177.300 -0.160 0.000 1.204 251 P CA -1.046 61.975 63.100 -0.132 0.000 0.768 251 P CB -0.303 31.350 31.700 -0.079 0.000 0.842 252 P HA 0.073 nan 4.420 nan 0.000 0.265 252 P C 1.088 178.310 177.300 -0.130 0.000 1.193 252 P CA 1.180 64.186 63.100 -0.157 0.000 0.765 252 P CB 0.199 31.835 31.700 -0.107 0.000 0.823 253 G N 2.660 111.364 108.800 -0.161 0.000 2.475 253 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.209 253 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.209 253 G C 0.998 175.825 174.900 -0.121 0.000 1.127 253 G CA -0.279 44.761 45.100 -0.100 0.000 0.681 253 G HN 0.514 nan 8.290 nan 0.000 0.517 254 E N 1.363 121.490 120.200 -0.122 0.000 2.478 254 E HA 0.031 4.381 4.350 -0.001 0.000 0.198 254 E C 1.927 178.476 176.600 -0.085 0.000 1.046 254 E CA 1.057 57.426 56.400 -0.051 0.000 0.870 254 E CB -0.028 29.707 29.700 0.060 0.000 0.818 254 E HN 0.719 nan 8.360 nan 0.000 0.527 255 E N 1.405 121.356 120.200 -0.414 0.000 2.095 255 E HA -0.306 4.044 4.350 -0.001 0.000 0.212 255 E C 1.974 178.302 176.600 -0.452 0.000 1.044 255 E CA 2.275 58.183 56.400 -0.820 0.000 0.857 255 E CB -0.418 27.921 29.700 -2.268 0.000 0.764 255 E HN 0.359 nan 8.360 nan 0.000 0.462 256 Q N 0.524 120.169 119.800 -0.258 0.000 2.268 256 Q HA -0.170 4.169 4.340 -0.001 0.000 0.210 256 Q C 1.653 177.689 176.000 0.061 0.000 0.988 256 Q CA 1.627 57.500 55.803 0.116 0.000 0.883 256 Q CB -0.396 28.448 28.738 0.178 0.000 0.911 256 Q HN 0.237 nan 8.270 nan 0.000 0.430 257 R N -0.354 120.124 120.500 -0.037 0.000 2.316 257 R HA 0.012 4.352 4.340 -0.001 0.000 0.202 257 R C -0.213 175.855 176.300 -0.387 0.000 1.029 257 R CA 0.487 56.450 56.100 -0.229 0.000 1.018 257 R CB -0.076 29.986 30.300 -0.397 0.000 0.888 257 R HN 0.327 nan 8.270 nan 0.000 0.471 258 Y N 0.494 120.783 120.300 -0.019 0.000 2.377 258 Y HA 0.290 4.839 4.550 -0.001 0.000 0.339 258 Y C 0.653 176.670 175.900 0.196 0.000 1.011 258 Y CA -0.866 57.266 58.100 0.053 0.000 1.093 258 Y CB 1.953 40.353 38.460 -0.100 0.000 1.201 258 Y HN -0.113 nan 8.280 nan 0.000 0.455 259 T N -1.448 113.354 114.554 0.414 0.000 2.896 259 T HA 0.503 4.852 4.350 -0.001 0.000 0.297 259 T C -1.139 173.766 174.700 0.341 0.000 1.108 259 T CA -0.893 61.417 62.100 0.351 0.000 1.004 259 T CB 1.413 70.392 68.868 0.186 0.000 1.159 259 T HN 0.790 nan 8.240 nan 0.000 0.499 260 c N 2.018 120.690 118.600 0.121 0.000 2.319 260 c HA 0.696 5.265 4.570 -0.001 0.000 0.335 260 c C -0.207 173.785 174.090 -0.163 0.000 1.274 260 c CA -0.202 55.978 56.329 -0.247 0.000 1.806 260 c CB 0.198 42.464 42.510 -0.407 0.000 2.329 260 c HN 1.030 nan 8.230 nan 0.000 0.524 261 Q N 4.324 123.994 119.800 -0.216 0.000 2.333 261 Q HA 0.693 5.032 4.340 -0.001 0.000 0.268 261 Q C -1.649 174.253 176.000 -0.162 0.000 1.007 261 Q CA -0.413 55.313 55.803 -0.129 0.000 0.810 261 Q CB 1.779 30.477 28.738 -0.067 0.000 1.264 261 Q HN 0.719 nan 8.270 nan 0.000 0.452 262 V N 3.777 123.615 119.914 -0.126 0.000 2.604 262 V HA 0.459 4.579 4.120 -0.001 0.000 0.305 262 V C -0.809 175.233 176.094 -0.086 0.000 1.043 262 V CA -0.619 61.603 62.300 -0.131 0.000 0.888 262 V CB 2.049 33.782 31.823 -0.150 0.000 0.995 262 V HN 0.820 nan 8.190 nan 0.000 0.429 263 E N 3.308 123.462 120.200 -0.078 0.000 2.248 263 E HA 0.583 4.933 4.350 -0.001 0.000 0.267 263 E C -1.338 175.254 176.600 -0.013 0.000 0.877 263 E CA -0.664 55.710 56.400 -0.043 0.000 0.759 263 E CB 2.331 32.004 29.700 -0.045 0.000 1.182 263 E HN 0.729 nan 8.360 nan 0.000 0.418 264 H N 3.024 122.023 119.070 -0.118 0.000 3.085 264 H HA 0.144 4.699 4.556 -0.002 0.000 0.356 264 H C -2.244 173.040 175.328 -0.074 0.000 1.178 264 H CA -1.845 54.128 56.048 -0.125 0.000 1.214 264 H CB 2.304 31.961 29.762 -0.175 0.000 1.881 264 H HN 0.296 nan 8.280 nan 0.000 0.538 265 P HA -0.092 nan 4.420 nan 0.000 0.219 265 P C 1.237 178.519 177.300 -0.030 0.000 1.146 265 P CA 1.558 64.524 63.100 -0.224 0.000 0.808 265 P CB -0.146 31.370 31.700 -0.307 0.000 0.779 266 G N -0.502 108.417 108.800 0.198 0.000 2.534 266 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.217 266 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.217 266 G C 0.685 175.667 174.900 0.137 0.000 1.128 266 G CA 0.036 45.281 45.100 0.242 0.000 0.784 266 G HN 0.238 nan 8.290 nan 0.000 0.542 267 L N 0.822 122.114 121.223 0.116 0.000 2.312 267 L HA 0.275 4.615 4.340 -0.001 0.000 0.281 267 L C 0.702 177.588 176.870 0.027 0.000 1.070 267 L CA -0.833 54.040 54.840 0.054 0.000 0.805 267 L CB 1.573 43.654 42.059 0.038 0.000 1.174 267 L HN -0.009 nan 8.230 nan 0.000 0.434 268 D N 1.315 121.726 120.400 0.019 0.000 2.144 268 D HA -0.101 4.539 4.640 -0.001 0.000 0.199 268 D C 0.080 176.381 176.300 0.002 0.000 0.984 268 D CA 1.407 55.413 54.000 0.009 0.000 0.834 268 D CB 0.363 41.168 40.800 0.010 0.000 0.955 268 D HN 0.540 nan 8.370 nan 0.000 0.465 269 Q N -1.017 118.783 119.800 0.001 0.000 2.534 269 Q HA 0.399 4.738 4.340 -0.001 0.000 0.290 269 Q C -2.787 173.210 176.000 -0.006 0.000 0.991 269 Q CA -1.715 54.086 55.803 -0.004 0.000 0.783 269 Q CB 0.300 29.037 28.738 -0.002 0.000 1.470 269 Q HN -0.242 nan 8.270 nan 0.000 0.406 270 P HA -0.010 nan 4.420 nan 0.000 0.263 270 P C -1.114 176.177 177.300 -0.015 0.000 1.175 270 P CA -0.132 62.957 63.100 -0.017 0.000 0.761 270 P CB 0.338 32.028 31.700 -0.016 0.000 0.794 271 L N 4.954 126.163 121.223 -0.025 0.000 2.282 271 L HA 0.454 4.793 4.340 -0.001 0.000 0.288 271 L C -0.549 176.304 176.870 -0.027 0.000 1.033 271 L CA -0.433 54.394 54.840 -0.022 0.000 0.807 271 L CB 0.435 42.478 42.059 -0.026 0.000 1.209 271 L HN 0.236 nan 8.230 nan 0.000 0.423 272 I N 6.058 126.622 120.570 -0.010 0.000 2.389 272 I HA 0.428 4.597 4.170 -0.001 0.000 0.288 272 I C -0.767 175.360 176.117 0.017 0.000 0.999 272 I CA -0.824 60.475 61.300 -0.001 0.000 1.129 272 I CB 1.799 39.807 38.000 0.014 0.000 1.288 272 I HN 0.283 nan 8.210 nan 0.000 0.444 273 V N 6.510 126.438 119.914 0.024 0.000 2.513 273 V HA 0.463 4.582 4.120 -0.001 0.000 0.299 273 V C 0.313 176.478 176.094 0.118 0.000 1.035 273 V CA -0.711 61.621 62.300 0.054 0.000 0.889 273 V CB 2.267 34.113 31.823 0.038 0.000 0.988 273 V HN 0.423 nan 8.190 nan 0.000 0.440 274 I N 3.145 123.792 120.570 0.128 0.000 2.677 274 I HA 0.280 4.449 4.170 -0.001 0.000 0.305 274 I C 0.514 176.781 176.117 0.250 0.000 0.988 274 I CA -0.435 60.982 61.300 0.194 0.000 1.260 274 I CB 1.234 39.314 38.000 0.133 0.000 1.410 274 I HN 0.886 nan 8.210 nan 0.000 0.523 275 W N 0.000 121.378 121.300 0.131 0.000 2.388 275 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 275 W CA 0.000 57.427 57.345 0.136 0.000 1.226 275 W CB 0.000 29.522 29.460 0.103 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535