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 1otu_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.033 176.094 -0.102 0.000 1.182 2 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 2 V CB 0.000 31.692 31.823 -0.219 0.000 1.184 3 R N 4.873 125.343 120.500 -0.050 0.000 2.686 3 R HA 0.735 5.078 4.340 0.004 0.000 0.286 3 R C -1.773 174.520 176.300 -0.011 0.000 0.969 3 R CA -0.935 55.145 56.100 -0.034 0.000 0.898 3 R CB 2.273 32.574 30.300 0.002 0.000 1.183 3 R HN 0.461 nan 8.270 nan 0.000 0.456 4 L N 3.918 125.129 121.223 -0.019 0.000 2.353 4 L HA 0.374 4.717 4.340 0.004 0.000 0.270 4 L C -1.335 175.549 176.870 0.022 0.000 1.003 4 L CA -0.336 54.505 54.840 0.002 0.000 0.862 4 L CB 1.512 43.551 42.059 -0.032 0.000 1.221 4 L HN 0.404 nan 8.230 nan 0.000 0.430 5 L N 5.608 126.845 121.223 0.024 0.000 2.316 5 L HA 0.510 4.852 4.340 0.004 0.000 0.280 5 L C -0.527 176.369 176.870 0.044 0.000 1.006 5 L CA -0.291 54.572 54.840 0.039 0.000 0.836 5 L CB 1.501 43.579 42.059 0.032 0.000 1.221 5 L HN 0.637 nan 8.230 nan 0.000 0.418 6 E N 3.558 123.806 120.200 0.081 0.000 2.158 6 E HA 0.431 4.783 4.350 0.004 0.000 0.271 6 E C -0.821 175.862 176.600 0.139 0.000 0.911 6 E CA -0.494 55.986 56.400 0.133 0.000 0.767 6 E CB 1.973 31.797 29.700 0.207 0.000 1.120 6 E HN 0.543 nan 8.360 nan 0.000 0.405 7 S N 1.834 117.614 115.700 0.134 0.000 2.618 7 S HA 0.787 5.260 4.470 0.004 0.000 0.284 7 S C 1.164 175.826 174.600 0.103 0.000 1.102 7 S CA 0.046 58.306 58.200 0.099 0.000 0.984 7 S CB 0.875 64.122 63.200 0.078 0.000 1.280 7 S HN 1.129 nan 8.310 nan 0.000 0.525 8 G N -0.049 108.790 108.800 0.065 0.000 2.454 8 G HA2 -0.133 3.830 3.960 0.004 0.000 0.225 8 G HA3 -0.133 3.830 3.960 0.004 0.000 0.225 8 G C 0.847 175.738 174.900 -0.016 0.000 1.138 8 G CA 0.418 45.540 45.100 0.036 0.000 0.667 8 G HN 1.534 nan 8.290 nan 0.000 0.512 9 G N -0.009 108.773 108.800 -0.030 0.000 2.714 9 G HA2 0.545 4.507 3.960 0.004 0.000 0.278 9 G HA3 0.545 4.507 3.960 0.004 0.000 0.278 9 G C 1.031 175.899 174.900 -0.054 0.000 1.288 9 G CA 1.902 46.954 45.100 -0.081 0.000 1.027 9 G HN 2.191 nan 8.290 nan 0.000 0.607 10 G N -1.816 106.947 108.800 -0.061 0.000 2.366 10 G HA2 0.401 4.364 3.960 0.004 0.000 0.190 10 G HA3 0.401 4.364 3.960 0.004 0.000 0.190 10 G C -1.563 173.326 174.900 -0.019 0.000 1.299 10 G CA -0.083 44.999 45.100 -0.030 0.000 1.056 10 G HN 1.379 nan 8.290 nan 0.000 0.468 11 L N 1.184 122.413 121.223 0.010 0.000 2.296 11 L HA 0.822 5.164 4.340 0.004 0.000 0.286 11 L C 0.065 176.954 176.870 0.032 0.000 1.023 11 L CA -0.809 54.057 54.840 0.044 0.000 0.812 11 L CB 1.500 43.617 42.059 0.097 0.000 1.223 11 L HN 1.373 nan 8.230 nan 0.000 0.421 12 V N 2.203 122.135 119.914 0.030 0.000 2.888 12 V HA 0.622 4.745 4.120 0.004 0.000 0.309 12 V C -0.887 175.221 176.094 0.022 0.000 1.114 12 V CA -0.893 61.413 62.300 0.010 0.000 0.940 12 V CB 1.523 33.333 31.823 -0.022 0.000 1.021 12 V HN 0.846 nan 8.190 nan 0.000 0.426 13 Q N 2.498 122.305 119.800 0.011 0.000 2.259 13 Q HA 0.608 4.951 4.340 0.004 0.000 0.249 13 Q C -2.685 173.311 176.000 -0.007 0.000 0.914 13 Q CA -1.929 53.877 55.803 0.005 0.000 0.904 13 Q CB 0.562 29.297 28.738 -0.004 0.000 1.213 13 Q HN 0.542 nan 8.270 nan 0.000 0.428 14 P HA -0.146 nan 4.420 nan 0.000 0.265 14 P C 0.636 177.921 177.300 -0.025 0.000 1.167 14 P CA 1.900 64.992 63.100 -0.014 0.000 0.760 14 P CB 0.183 31.875 31.700 -0.013 0.000 0.783 15 G N 1.254 110.034 108.800 -0.033 0.000 2.168 15 G HA2 -0.180 3.783 3.960 0.004 0.000 0.263 15 G HA3 -0.180 3.783 3.960 0.004 0.000 0.263 15 G C 0.663 175.536 174.900 -0.044 0.000 0.977 15 G CA 0.017 45.092 45.100 -0.041 0.000 0.659 15 G HN 0.900 nan 8.290 nan 0.000 0.533 16 G N -1.048 107.727 108.800 -0.042 0.000 2.510 16 G HA2 0.670 4.632 3.960 0.004 0.000 0.280 16 G HA3 0.670 4.632 3.960 0.004 0.000 0.280 16 G C -0.188 174.677 174.900 -0.058 0.000 1.386 16 G CA 0.462 45.535 45.100 -0.044 0.000 1.047 16 G HN 1.021 nan 8.290 nan 0.000 0.527 17 S N -0.732 114.933 115.700 -0.057 0.000 2.572 17 S HA 0.541 5.014 4.470 0.004 0.000 0.274 17 S C -0.846 173.715 174.600 -0.066 0.000 1.150 17 S CA -0.538 57.621 58.200 -0.068 0.000 0.944 17 S CB 1.292 64.454 63.200 -0.064 0.000 1.071 17 S HN 0.877 nan 8.310 nan 0.000 0.479 18 L N 0.277 121.451 121.223 -0.081 0.000 2.464 18 L HA 0.696 5.039 4.340 0.004 0.000 0.266 18 L C -0.888 175.928 176.870 -0.089 0.000 0.965 18 L CA -0.828 53.962 54.840 -0.083 0.000 0.833 18 L CB 1.792 43.789 42.059 -0.103 0.000 1.296 18 L HN 0.491 nan 8.230 nan 0.000 0.405 19 K N 4.418 124.783 120.400 -0.058 0.000 2.231 19 K HA 0.479 4.802 4.320 0.004 0.000 0.275 19 K C -0.727 175.879 176.600 0.010 0.000 1.105 19 K CA -0.535 55.735 56.287 -0.029 0.000 0.931 19 K CB 0.615 33.099 32.500 -0.028 0.000 1.296 19 K HN 0.693 nan 8.250 nan 0.000 0.446 20 L N 2.435 123.625 121.223 -0.054 0.000 2.416 20 L HA 0.137 4.480 4.340 0.004 0.000 0.272 20 L C 0.236 177.241 176.870 0.224 0.000 1.161 20 L CA 0.037 54.865 54.840 -0.020 0.000 0.845 20 L CB 1.337 43.228 42.059 -0.281 0.000 1.119 20 L HN 0.564 nan 8.230 nan 0.000 0.464 21 S N 1.286 117.163 115.700 0.296 0.000 2.568 21 S HA 0.490 4.962 4.470 0.004 0.000 0.302 21 S C -0.942 173.826 174.600 0.280 0.000 1.082 21 S CA -0.570 57.816 58.200 0.311 0.000 1.009 21 S CB 2.050 65.398 63.200 0.246 0.000 1.069 21 S HN 0.732 nan 8.310 nan 0.000 0.500 22 c N 3.113 121.775 118.600 0.104 0.000 2.571 22 c HA 0.792 5.365 4.570 0.004 0.000 0.343 22 c C -0.137 173.885 174.090 -0.114 0.000 1.082 22 c CA -0.485 55.841 56.329 -0.004 0.000 1.339 22 c CB -1.033 41.376 42.510 -0.168 0.000 1.893 22 c HN 0.948 nan 8.230 nan 0.000 0.445 23 A N 4.690 127.468 122.820 -0.071 0.000 2.274 23 A HA 0.821 5.144 4.320 0.004 0.000 0.309 23 A C 0.280 177.827 177.584 -0.063 0.000 1.226 23 A CA 0.176 52.150 52.037 -0.105 0.000 0.853 23 A CB 0.663 19.630 19.000 -0.056 0.000 1.146 23 A HN 1.827 nan 8.150 nan 0.000 0.518 24 A N 2.386 125.143 122.820 -0.105 0.000 2.312 24 A HA 0.858 5.180 4.320 0.004 0.000 0.328 24 A C 0.192 177.831 177.584 0.092 0.000 1.158 24 A CA 0.109 52.194 52.037 0.081 0.000 0.821 24 A CB 0.691 19.795 19.000 0.173 0.000 1.170 24 A HN 2.074 nan 8.150 nan 0.000 0.490 25 S N -0.324 115.522 115.700 0.244 0.000 2.535 25 S HA 0.663 5.135 4.470 0.004 0.000 0.272 25 S C 0.094 174.863 174.600 0.282 0.000 1.149 25 S CA 0.060 58.371 58.200 0.186 0.000 0.888 25 S CB 1.025 64.273 63.200 0.081 0.000 1.110 25 S HN 2.632 nan 8.310 nan 0.000 0.463 26 G N 0.748 109.705 108.800 0.262 0.000 2.131 26 G HA2 0.188 4.150 3.960 0.004 0.000 0.201 26 G HA3 0.188 4.150 3.960 0.004 0.000 0.201 26 G C -0.298 174.839 174.900 0.395 0.000 1.000 26 G CA 0.425 45.662 45.100 0.229 0.000 0.680 26 G HN 2.171 nan 8.290 nan 0.000 0.514 27 F N -2.080 117.898 119.950 0.047 0.000 2.944 27 F HA 0.623 5.153 4.527 0.004 0.000 0.324 27 F C -1.328 174.559 175.800 0.145 0.000 1.151 27 F CA -2.035 56.019 58.000 0.090 0.000 0.883 27 F CB 0.340 39.383 39.000 0.072 0.000 1.341 27 F HN 0.040 nan 8.300 nan 0.000 0.456 28 D N 1.210 121.637 120.400 0.044 0.000 2.325 28 D HA 0.160 4.802 4.640 0.004 0.000 0.251 28 D C 0.601 176.755 176.300 -0.243 0.000 1.196 28 D CA 0.020 53.981 54.000 -0.065 0.000 0.866 28 D CB 0.364 41.209 40.800 0.075 0.000 1.101 28 D HN 0.547 nan 8.370 nan 0.000 0.476 29 Y N 3.216 123.235 120.300 -0.468 0.000 2.165 29 Y HA -0.148 4.404 4.550 0.003 0.000 0.286 29 Y C 1.153 177.007 175.900 -0.077 0.000 1.155 29 Y CA 0.953 58.800 58.100 -0.422 0.000 1.164 29 Y CB -0.358 37.930 38.460 -0.288 0.000 0.978 29 Y HN 0.309 nan 8.280 nan 0.000 0.513 30 S N 0.339 116.022 115.700 -0.029 0.000 2.650 30 S HA 0.030 4.502 4.470 0.004 0.000 0.251 30 S C 0.803 175.405 174.600 0.003 0.000 1.325 30 S CA 0.074 58.246 58.200 -0.047 0.000 0.967 30 S CB 0.266 63.466 63.200 0.000 0.000 1.000 30 S HN 0.356 nan 8.310 nan 0.000 0.584 31 R N -1.926 118.572 120.500 -0.003 0.000 4.021 31 R HA -0.216 4.126 4.340 0.004 0.000 0.392 31 R C -0.946 175.354 176.300 -0.000 0.000 1.156 31 R CA 1.538 57.632 56.100 -0.009 0.000 1.328 31 R CB -2.128 28.123 30.300 -0.082 0.000 1.863 31 R HN 0.686 nan 8.270 nan 0.000 0.569 32 Y N -1.005 119.348 120.300 0.089 0.000 2.364 32 Y HA 0.299 4.851 4.550 0.003 0.000 0.340 32 Y C 0.212 176.185 175.900 0.122 0.000 0.975 32 Y CA -1.137 57.075 58.100 0.187 0.000 1.089 32 Y CB 1.140 39.678 38.460 0.131 0.000 1.192 32 Y HN -0.106 nan 8.280 nan 0.000 0.454 33 W N 5.513 127.012 121.300 0.332 0.000 2.335 33 W HA 0.387 5.050 4.660 0.004 0.000 0.306 33 W C -0.711 175.899 176.519 0.150 0.000 1.216 33 W CA -0.719 56.724 57.345 0.163 0.000 1.237 33 W CB 0.596 30.130 29.460 0.123 0.000 1.243 33 W HN 0.205 nan 8.180 nan 0.000 0.493 34 M N 3.376 123.061 119.600 0.142 0.000 2.363 34 M HA 0.436 4.918 4.480 0.004 0.000 0.343 34 M C 0.320 176.688 176.300 0.114 0.000 1.165 34 M CA -0.511 54.840 55.300 0.085 0.000 1.046 34 M CB 1.274 33.864 32.600 -0.016 0.000 1.648 34 M HN 0.460 nan 8.290 nan 0.000 0.452 35 S N 1.298 117.037 115.700 0.064 0.000 2.685 35 S HA 0.823 5.295 4.470 0.004 0.000 0.282 35 S C -2.136 172.380 174.600 -0.139 0.000 1.159 35 S CA -0.750 57.541 58.200 0.152 0.000 0.833 35 S CB 1.648 65.188 63.200 0.566 0.000 1.151 35 S HN 0.663 nan 8.310 nan 0.000 0.485 36 W N -0.063 121.232 121.300 -0.008 0.000 2.936 36 W HA 0.762 5.424 4.660 0.003 0.000 0.338 36 W C -1.244 175.131 176.519 -0.238 0.000 1.121 36 W CA -0.554 56.721 57.345 -0.117 0.000 1.209 36 W CB 2.260 31.638 29.460 -0.136 0.000 1.420 36 W HN 0.614 nan 8.180 nan 0.000 0.516 37 V N 2.866 122.798 119.914 0.030 0.000 2.851 37 V HA 0.571 4.694 4.120 0.004 0.000 0.307 37 V C -0.608 175.488 176.094 0.003 0.000 1.129 37 V CA -1.368 60.883 62.300 -0.081 0.000 0.932 37 V CB 2.104 33.778 31.823 -0.249 0.000 1.024 37 V HN 0.562 nan 8.190 nan 0.000 0.426 38 R N 3.257 123.661 120.500 -0.160 0.000 2.562 38 R HA 0.759 5.101 4.340 0.004 0.000 0.298 38 R C -0.932 175.329 176.300 -0.065 0.000 0.961 38 R CA -0.782 55.144 56.100 -0.291 0.000 0.881 38 R CB 2.329 32.076 30.300 -0.923 0.000 1.159 38 R HN 0.714 nan 8.270 nan 0.000 0.450 39 Q N 2.937 122.744 119.800 0.012 0.000 2.368 39 Q HA 0.445 4.788 4.340 0.004 0.000 0.263 39 Q C -1.119 174.909 176.000 0.047 0.000 1.009 39 Q CA -0.624 55.235 55.803 0.093 0.000 0.818 39 Q CB 1.875 30.756 28.738 0.238 0.000 1.239 39 Q HN 0.828 nan 8.270 nan 0.000 0.464 40 A N 5.592 128.441 122.820 0.048 0.000 2.450 40 A HA 0.402 4.725 4.320 0.004 0.000 0.255 40 A C -2.266 175.351 177.584 0.057 0.000 1.096 40 A CA -1.245 50.826 52.037 0.057 0.000 0.778 40 A CB -0.095 18.940 19.000 0.058 0.000 1.031 40 A HN 0.633 nan 8.150 nan 0.000 0.494 41 P HA 0.095 nan 4.420 nan 0.000 0.257 41 P C 1.235 178.561 177.300 0.043 0.000 1.162 41 P CA 2.261 65.386 63.100 0.043 0.000 0.762 41 P CB 0.356 32.080 31.700 0.040 0.000 0.753 42 G N 2.754 111.577 108.800 0.038 0.000 2.498 42 G HA2 -0.259 3.703 3.960 0.004 0.000 0.229 42 G HA3 -0.259 3.703 3.960 0.004 0.000 0.229 42 G C 0.537 175.461 174.900 0.039 0.000 1.156 42 G CA 0.030 45.152 45.100 0.036 0.000 0.680 42 G HN 0.487 nan 8.290 nan 0.000 0.512 43 K N 1.446 121.873 120.400 0.046 0.000 2.332 43 K HA 0.525 4.848 4.320 0.004 0.000 0.246 43 K C 1.342 177.974 176.600 0.054 0.000 1.066 43 K CA 0.283 56.599 56.287 0.048 0.000 0.898 43 K CB -0.372 32.159 32.500 0.052 0.000 1.192 43 K HN 0.484 nan 8.250 nan 0.000 0.509 44 G N -0.241 108.593 108.800 0.058 0.000 2.641 44 G HA2 0.470 4.433 3.960 0.004 0.000 0.239 44 G HA3 0.470 4.433 3.960 0.004 0.000 0.239 44 G C -0.683 174.269 174.900 0.087 0.000 1.402 44 G CA -0.550 44.589 45.100 0.066 0.000 1.046 44 G HN 0.217 nan 8.290 nan 0.000 0.565 45 L N -1.005 120.280 121.223 0.103 0.000 2.360 45 L HA 0.637 4.979 4.340 0.004 0.000 0.271 45 L C -0.008 176.926 176.870 0.107 0.000 1.057 45 L CA -0.516 54.403 54.840 0.132 0.000 0.803 45 L CB 1.346 43.520 42.059 0.190 0.000 1.207 45 L HN 0.370 nan 8.230 nan 0.000 0.445 46 K N 0.828 121.276 120.400 0.080 0.000 2.535 46 K HA 0.267 4.590 4.320 0.004 0.000 0.250 46 K C -1.734 174.907 176.600 0.069 0.000 0.948 46 K CA -0.534 55.802 56.287 0.081 0.000 0.796 46 K CB 1.929 34.450 32.500 0.036 0.000 1.216 46 K HN 0.562 nan 8.250 nan 0.000 0.432 47 W N 5.516 126.789 121.300 -0.047 0.000 2.216 47 W HA 0.119 4.780 4.660 0.002 0.000 0.326 47 W C -0.022 176.452 176.519 -0.075 0.000 1.319 47 W CA -0.254 57.051 57.345 -0.067 0.000 1.213 47 W CB 0.422 29.915 29.460 0.054 0.000 1.171 47 W HN 0.535 nan 8.180 nan 0.000 0.557 48 I N 4.071 124.108 120.570 -0.888 0.000 3.025 48 I HA 0.368 4.541 4.170 0.004 0.000 0.236 48 I C 1.282 176.469 176.117 -1.550 0.000 1.063 48 I CA 1.088 61.774 61.300 -1.024 0.000 1.476 48 I CB -1.260 36.239 38.000 -0.835 0.000 1.331 48 I HN 0.566 nan 8.210 nan 0.000 0.457 49 G N 0.383 108.371 108.800 -1.355 0.000 2.827 49 G HA2 0.609 4.571 3.960 0.004 0.000 0.296 49 G HA3 0.609 4.571 3.960 0.004 0.000 0.296 49 G C -1.605 173.212 174.900 -0.138 0.000 1.362 49 G CA -0.275 44.174 45.100 -1.085 0.000 0.809 49 G HN 0.335 nan 8.290 nan 0.000 0.522 50 E N -1.556 118.719 120.200 0.125 0.000 2.363 50 E HA 0.579 4.932 4.350 0.004 0.000 0.281 50 E C -1.898 174.767 176.600 0.108 0.000 0.953 50 E CA -0.886 55.718 56.400 0.340 0.000 0.778 50 E CB 2.545 32.625 29.700 0.634 0.000 1.220 50 E HN 0.631 nan 8.360 nan 0.000 0.431 51 I N 3.505 124.087 120.570 0.020 0.000 2.500 51 I HA 0.273 4.446 4.170 0.004 0.000 0.286 51 I C -0.550 175.277 176.117 -0.484 0.000 1.063 51 I CA -0.783 60.408 61.300 -0.182 0.000 1.062 51 I CB 1.120 39.074 38.000 -0.078 0.000 1.223 51 I HN 0.781 nan 8.210 nan 0.000 0.435 52 N N 7.875 125.935 118.700 -1.066 0.000 2.267 52 N HA 0.137 4.880 4.740 0.004 0.000 0.226 52 N C -2.251 172.778 175.510 -0.801 0.000 1.314 52 N CA -0.611 51.386 53.050 -1.756 0.000 0.887 52 N CB 0.102 37.365 38.487 -2.039 0.000 1.120 52 N HN 0.302 nan 8.380 nan 0.000 0.440 53 P HA -0.208 nan 4.420 nan 0.000 0.206 53 P C 1.273 178.447 177.300 -0.210 0.000 1.142 53 P CA 2.354 65.267 63.100 -0.312 0.000 0.946 53 P CB -0.248 31.342 31.700 -0.182 0.000 0.777 54 V N -2.945 116.869 119.914 -0.166 0.000 3.546 54 V HA -0.067 4.056 4.120 0.004 0.000 0.272 54 V C 0.562 176.596 176.094 -0.101 0.000 1.228 54 V CA 0.813 63.055 62.300 -0.096 0.000 1.184 54 V CB -2.242 29.543 31.823 -0.063 0.000 0.886 54 V HN 0.380 nan 8.190 nan 0.000 0.508 55 S N -0.357 115.245 115.700 -0.163 0.000 3.477 55 S HA -0.266 4.207 4.470 0.004 0.000 0.357 55 S C 1.003 175.545 174.600 -0.097 0.000 1.083 55 S CA 1.075 59.196 58.200 -0.133 0.000 1.042 55 S CB -2.822 60.352 63.200 -0.043 0.000 0.911 55 S HN 1.836 nan 8.310 nan 0.000 0.490 56 S N -1.449 114.180 115.700 -0.118 0.000 2.605 56 S HA 0.438 4.910 4.470 0.004 0.000 0.217 56 S C 0.338 174.903 174.600 -0.057 0.000 0.958 56 S CA 0.226 58.389 58.200 -0.062 0.000 0.919 56 S CB 0.152 63.325 63.200 -0.044 0.000 0.780 56 S HN 0.708 nan 8.310 nan 0.000 0.507 57 T N 1.837 116.323 114.554 -0.113 0.000 3.041 57 T HA 0.597 4.949 4.350 0.004 0.000 0.321 57 T C -1.181 173.460 174.700 -0.098 0.000 1.184 57 T CA -0.547 61.512 62.100 -0.068 0.000 1.050 57 T CB 1.490 70.337 68.868 -0.034 0.000 1.159 57 T HN 0.283 nan 8.240 nan 0.000 0.469 58 I N 3.344 123.913 120.570 -0.001 0.000 2.667 58 I HA 0.371 4.543 4.170 0.004 0.000 0.288 58 I C -1.360 174.751 176.117 -0.010 0.000 1.267 58 I CA -0.937 60.337 61.300 -0.043 0.000 1.055 58 I CB 2.082 40.075 38.000 -0.011 0.000 1.294 58 I HN 0.484 nan 8.210 nan 0.000 0.429 59 N N 5.131 123.793 118.700 -0.063 0.000 2.265 59 N HA 0.672 5.415 4.740 0.004 0.000 0.300 59 N C -1.493 173.894 175.510 -0.204 0.000 1.148 59 N CA -0.682 52.422 53.050 0.090 0.000 0.772 59 N CB 2.185 40.862 38.487 0.316 0.000 1.434 59 N HN 0.333 nan 8.380 nan 0.000 0.481 60 Y N -1.135 119.210 120.300 0.074 0.000 2.634 60 Y HA 0.452 5.003 4.550 0.002 0.000 0.340 60 Y C 1.054 176.919 175.900 -0.058 0.000 1.058 60 Y CA -0.877 57.099 58.100 -0.207 0.000 1.081 60 Y CB 0.903 39.330 38.460 -0.054 0.000 1.295 60 Y HN 0.355 nan 8.280 nan 0.000 0.487 61 T N 1.289 115.818 114.554 -0.042 0.000 2.726 61 T HA 0.264 4.616 4.350 0.004 0.000 0.294 61 T C -2.535 172.288 174.700 0.205 0.000 1.013 61 T CA -1.701 60.516 62.100 0.196 0.000 0.996 61 T CB 0.191 69.146 68.868 0.145 0.000 1.016 61 T HN 0.293 nan 8.240 nan 0.000 0.529 62 P HA 0.221 nan 4.420 nan 0.000 0.257 62 P C -1.268 176.114 177.300 0.138 0.000 1.269 62 P CA 0.338 63.526 63.100 0.146 0.000 1.122 62 P CB -0.009 31.764 31.700 0.123 0.000 1.285 63 S N 1.798 117.582 115.700 0.139 0.000 2.570 63 S HA 0.473 4.945 4.470 0.004 0.000 0.286 63 S C 0.341 174.957 174.600 0.026 0.000 1.099 63 S CA -0.799 57.474 58.200 0.121 0.000 0.913 63 S CB 1.167 64.537 63.200 0.283 0.000 1.085 63 S HN 0.129 nan 8.310 nan 0.000 0.480 64 L N 1.803 123.007 121.223 -0.031 0.000 2.553 64 L HA 0.247 4.590 4.340 0.004 0.000 0.185 64 L C 1.758 178.565 176.870 -0.105 0.000 1.137 64 L CA -0.761 54.045 54.840 -0.056 0.000 0.919 64 L CB -0.198 41.824 42.059 -0.062 0.000 1.560 64 L HN 0.595 nan 8.230 nan 0.000 0.515 65 K N 0.814 121.153 120.400 -0.102 0.000 1.976 65 K HA -0.223 4.099 4.320 0.004 0.000 0.233 65 K C 0.679 177.172 176.600 -0.179 0.000 1.012 65 K CA 2.027 58.244 56.287 -0.115 0.000 1.049 65 K CB -0.689 31.757 32.500 -0.090 0.000 0.722 65 K HN 0.563 nan 8.250 nan 0.000 0.465 66 D N -0.469 119.818 120.400 -0.189 0.000 2.720 66 D HA 0.064 4.706 4.640 0.004 0.000 0.285 66 D C 0.896 177.029 176.300 -0.277 0.000 1.359 66 D CA -0.213 53.651 54.000 -0.226 0.000 0.818 66 D CB 0.664 41.373 40.800 -0.152 0.000 1.108 66 D HN 0.035 nan 8.370 nan 0.000 0.474 67 K N 0.366 120.544 120.400 -0.370 0.000 2.089 67 K HA -0.097 4.225 4.320 0.004 0.000 0.210 67 K C -0.323 175.826 176.600 -0.752 0.000 1.048 67 K CA 1.237 57.164 56.287 -0.599 0.000 0.926 67 K CB -0.139 31.883 32.500 -0.797 0.000 0.714 67 K HN 0.142 nan 8.250 nan 0.000 0.448 68 F N -0.622 119.225 119.950 -0.172 0.000 2.522 68 F HA 0.501 5.029 4.527 0.002 0.000 0.324 68 F C -0.071 175.651 175.800 -0.130 0.000 1.077 68 F CA -1.124 56.814 58.000 -0.104 0.000 0.944 68 F CB 1.646 40.667 39.000 0.035 0.000 1.175 68 F HN -0.320 nan 8.300 nan 0.000 0.468 69 I N 4.181 124.911 120.570 0.266 0.000 2.649 69 I HA 0.264 4.437 4.170 0.004 0.000 0.275 69 I C -0.931 175.370 176.117 0.307 0.000 1.180 69 I CA -0.119 61.331 61.300 0.250 0.000 1.049 69 I CB 0.846 38.902 38.000 0.094 0.000 1.234 69 I HN 0.444 nan 8.210 nan 0.000 0.506 70 I N 4.145 124.976 120.570 0.435 0.000 2.519 70 I HA 0.359 4.531 4.170 0.004 0.000 0.287 70 I C 0.644 176.910 176.117 0.249 0.000 1.047 70 I CA 0.269 61.736 61.300 0.279 0.000 1.381 70 I CB 1.400 39.499 38.000 0.165 0.000 1.417 70 I HN 0.593 nan 8.210 nan 0.000 0.540 71 S N 6.301 122.177 115.700 0.295 0.000 2.643 71 S HA 0.771 5.243 4.470 0.004 0.000 0.270 71 S C -1.043 173.759 174.600 0.336 0.000 1.166 71 S CA -1.065 57.291 58.200 0.261 0.000 0.815 71 S CB 2.713 66.051 63.200 0.231 0.000 1.139 71 S HN 0.820 nan 8.310 nan 0.000 0.472 72 R N 0.531 121.202 120.500 0.284 0.000 2.643 72 R HA 0.537 4.880 4.340 0.004 0.000 0.269 72 R C -2.500 173.955 176.300 0.259 0.000 1.037 72 R CA -0.433 55.836 56.100 0.281 0.000 0.894 72 R CB 1.526 31.976 30.300 0.251 0.000 1.238 72 R HN 0.709 nan 8.270 nan 0.000 0.459 73 D N 1.823 122.368 120.400 0.243 0.000 2.462 73 D HA 0.269 4.912 4.640 0.004 0.000 0.249 73 D C -0.067 176.304 176.300 0.118 0.000 1.117 73 D CA -0.539 53.575 54.000 0.189 0.000 0.900 73 D CB 0.909 41.856 40.800 0.244 0.000 1.039 73 D HN 0.479 nan 8.370 nan 0.000 0.516 74 N N 2.349 121.150 118.700 0.168 0.000 2.519 74 N HA -0.112 4.631 4.740 0.004 0.000 0.186 74 N C 1.476 177.035 175.510 0.081 0.000 1.062 74 N CA 0.751 53.928 53.050 0.212 0.000 0.910 74 N CB 0.060 38.663 38.487 0.193 0.000 0.958 74 N HN 0.530 nan 8.380 nan 0.000 0.445 75 A N 0.223 123.075 122.820 0.054 0.000 2.119 75 A HA 0.008 4.330 4.320 0.004 0.000 0.217 75 A C 1.675 179.256 177.584 -0.005 0.000 1.153 75 A CA 1.030 53.084 52.037 0.027 0.000 0.692 75 A CB 0.091 19.113 19.000 0.037 0.000 0.799 75 A HN 0.162 nan 8.150 nan 0.000 0.458 76 K N -0.700 119.679 120.400 -0.036 0.000 2.501 76 K HA 0.158 4.481 4.320 0.004 0.000 0.204 76 K C -0.848 175.615 176.600 -0.227 0.000 1.067 76 K CA 0.120 56.360 56.287 -0.079 0.000 1.060 76 K CB 0.596 33.087 32.500 -0.016 0.000 0.873 76 K HN 0.223 nan 8.250 nan 0.000 0.540 77 D N 1.376 121.569 120.400 -0.344 0.000 2.733 77 D HA -0.159 4.483 4.640 0.004 0.000 0.232 77 D C -0.886 174.760 176.300 -1.090 0.000 1.161 77 D CA 1.374 54.845 54.000 -0.881 0.000 0.653 77 D CB -1.003 39.478 40.800 -0.532 0.000 1.052 77 D HN 0.109 nan 8.370 nan 0.000 0.424 78 T N 0.029 114.144 114.554 -0.731 0.000 2.841 78 T HA 0.577 4.930 4.350 0.004 0.000 0.283 78 T C -0.328 174.073 174.700 -0.499 0.000 1.000 78 T CA -0.801 60.943 62.100 -0.594 0.000 0.977 78 T CB 1.991 70.554 68.868 -0.509 0.000 0.979 78 T HN 0.116 nan 8.240 nan 0.000 0.446 79 L N 3.735 124.751 121.223 -0.346 0.000 2.309 79 L HA 0.648 4.990 4.340 0.004 0.000 0.282 79 L C -1.580 175.254 176.870 -0.060 0.000 1.036 79 L CA -0.429 54.369 54.840 -0.071 0.000 0.806 79 L CB 0.294 42.351 42.059 -0.002 0.000 1.220 79 L HN 0.640 nan 8.230 nan 0.000 0.429 80 Y N 4.646 125.206 120.300 0.434 0.000 2.621 80 Y HA 0.764 5.316 4.550 0.004 0.000 0.334 80 Y C -0.798 175.312 175.900 0.349 0.000 1.074 80 Y CA -0.983 57.350 58.100 0.389 0.000 1.149 80 Y CB 2.000 40.576 38.460 0.193 0.000 1.302 80 Y HN 0.572 nan 8.280 nan 0.000 0.501 81 L N 1.684 123.025 121.223 0.197 0.000 2.614 81 L HA 0.401 4.743 4.340 0.004 0.000 0.264 81 L C -1.766 175.040 176.870 -0.106 0.000 0.940 81 L CA -0.433 54.285 54.840 -0.205 0.000 0.903 81 L CB 2.010 43.376 42.059 -1.156 0.000 1.306 81 L HN 0.661 nan 8.230 nan 0.000 0.410 82 Q N 5.791 125.588 119.800 -0.004 0.000 2.333 82 Q HA 0.688 5.031 4.340 0.004 0.000 0.265 82 Q C -1.157 174.846 176.000 0.005 0.000 0.989 82 Q CA -0.477 55.317 55.803 -0.015 0.000 0.842 82 Q CB 2.551 31.285 28.738 -0.007 0.000 1.262 82 Q HN 0.600 nan 8.270 nan 0.000 0.451 83 I N 1.592 122.137 120.570 -0.041 0.000 2.404 83 I HA 0.408 4.581 4.170 0.004 0.000 0.293 83 I C 0.052 176.095 176.117 -0.124 0.000 0.992 83 I CA -0.649 60.604 61.300 -0.078 0.000 1.149 83 I CB 1.747 39.723 38.000 -0.039 0.000 1.315 83 I HN 0.536 nan 8.210 nan 0.000 0.446 84 S N 3.951 119.547 115.700 -0.174 0.000 2.600 84 S HA 0.529 5.001 4.470 0.004 0.000 0.300 84 S C -0.286 174.222 174.600 -0.152 0.000 1.087 84 S CA -0.895 57.221 58.200 -0.140 0.000 0.965 84 S CB 1.730 64.852 63.200 -0.129 0.000 1.089 84 S HN 0.675 nan 8.310 nan 0.000 0.496 85 K N 0.360 120.694 120.400 -0.111 0.000 3.451 85 K HA -0.135 4.188 4.320 0.004 0.000 0.273 85 K C 0.301 176.840 176.600 -0.101 0.000 0.944 85 K CA 0.626 56.855 56.287 -0.098 0.000 0.734 85 K CB -2.113 30.325 32.500 -0.103 0.000 1.437 85 K HN 0.943 nan 8.250 nan 0.000 0.454 86 V N -0.879 118.985 119.914 -0.085 0.000 2.924 86 V HA 0.452 4.574 4.120 0.004 0.000 0.305 86 V C 0.554 176.626 176.094 -0.037 0.000 1.073 86 V CA -0.190 62.071 62.300 -0.066 0.000 1.098 86 V CB 1.176 32.967 31.823 -0.052 0.000 1.000 86 V HN 0.543 nan 8.190 nan 0.000 0.484 87 R N 1.869 122.360 120.500 -0.016 0.000 2.799 87 R HA 0.551 4.893 4.340 0.004 0.000 0.270 87 R C 1.117 177.434 176.300 0.028 0.000 1.010 87 R CA -0.091 56.009 56.100 0.001 0.000 0.916 87 R CB 1.294 31.590 30.300 -0.007 0.000 1.228 87 R HN 0.863 nan 8.270 nan 0.000 0.469 88 S N 0.298 116.018 115.700 0.033 0.000 2.413 88 S HA -0.276 4.196 4.470 0.004 0.000 0.237 88 S C 1.047 175.688 174.600 0.067 0.000 1.044 88 S CA 1.975 60.206 58.200 0.051 0.000 1.024 88 S CB -0.465 62.762 63.200 0.046 0.000 0.829 88 S HN 0.754 nan 8.310 nan 0.000 0.475 89 E N 1.437 121.675 120.200 0.063 0.000 2.333 89 E HA -0.026 4.327 4.350 0.004 0.000 0.198 89 E C 1.058 177.727 176.600 0.116 0.000 1.007 89 E CA 1.134 57.581 56.400 0.079 0.000 0.845 89 E CB -0.315 29.425 29.700 0.067 0.000 0.766 89 E HN 0.646 nan 8.360 nan 0.000 0.507 90 D N -0.606 119.870 120.400 0.128 0.000 2.339 90 D HA 0.004 4.647 4.640 0.004 0.000 0.217 90 D C -0.312 176.128 176.300 0.234 0.000 1.050 90 D CA 0.374 54.500 54.000 0.211 0.000 0.856 90 D CB 0.224 41.118 40.800 0.158 0.000 0.922 90 D HN -0.059 nan 8.370 nan 0.000 0.518 91 T N 1.274 115.922 114.554 0.158 0.000 2.727 91 T HA 0.625 4.977 4.350 0.004 0.000 0.295 91 T C 0.057 174.859 174.700 0.170 0.000 0.915 91 T CA -0.177 62.007 62.100 0.140 0.000 1.066 91 T CB 0.709 69.636 68.868 0.099 0.000 0.891 91 T HN 0.120 nan 8.240 nan 0.000 0.516 92 A N 3.286 126.251 122.820 0.241 0.000 2.483 92 A HA 0.641 4.964 4.320 0.004 0.000 0.294 92 A C -1.876 175.860 177.584 0.253 0.000 1.077 92 A CA -0.886 51.270 52.037 0.198 0.000 0.633 92 A CB 0.589 19.670 19.000 0.135 0.000 1.318 92 A HN 0.599 nan 8.150 nan 0.000 0.455 93 L N 0.986 122.265 121.223 0.093 0.000 2.281 93 L HA 0.575 4.918 4.340 0.004 0.000 0.285 93 L C -1.288 175.549 176.870 -0.054 0.000 1.074 93 L CA 0.069 54.889 54.840 -0.033 0.000 0.817 93 L CB -0.387 41.533 42.059 -0.231 0.000 1.168 93 L HN 0.507 nan 8.230 nan 0.000 0.434 94 Y N 5.508 125.694 120.300 -0.189 0.000 2.369 94 Y HA 0.401 4.953 4.550 0.003 0.000 0.337 94 Y C -0.765 175.195 175.900 0.100 0.000 0.961 94 Y CA -0.637 57.459 58.100 -0.006 0.000 1.186 94 Y CB 0.827 39.324 38.460 0.062 0.000 1.139 94 Y HN 0.484 nan 8.280 nan 0.000 0.494 95 Y N 1.991 122.492 120.300 0.334 0.000 2.420 95 Y HA 0.482 5.035 4.550 0.004 0.000 0.334 95 Y C 0.174 176.071 175.900 -0.006 0.000 1.094 95 Y CA -1.544 56.676 58.100 0.200 0.000 1.126 95 Y CB 1.142 39.715 38.460 0.188 0.000 1.217 95 Y HN 0.582 nan 8.280 nan 0.000 0.462 96 c N 0.912 119.436 118.600 -0.127 0.000 2.298 96 c HA 0.982 5.555 4.570 0.004 0.000 0.323 96 c C 0.174 174.040 174.090 -0.374 0.000 1.284 96 c CA -0.848 55.092 56.329 -0.647 0.000 1.577 96 c CB -0.483 41.342 42.510 -1.143 0.000 2.249 96 c HN 0.988 nan 8.230 nan 0.000 0.497 97 A N 3.985 126.575 122.820 -0.383 0.000 2.288 97 A HA 0.905 5.228 4.320 0.004 0.000 0.328 97 A C -0.238 177.283 177.584 -0.104 0.000 1.123 97 A CA -0.781 51.057 52.037 -0.331 0.000 0.861 97 A CB 0.971 19.631 19.000 -0.567 0.000 1.272 97 A HN 1.002 nan 8.150 nan 0.000 0.490 98 R N 1.007 121.480 120.500 -0.045 0.000 2.393 98 R HA 0.596 4.939 4.340 0.004 0.000 0.310 98 R C -1.713 174.715 176.300 0.213 0.000 0.968 98 R CA -0.408 55.715 56.100 0.039 0.000 0.867 98 R CB 0.626 30.820 30.300 -0.177 0.000 1.124 98 R HN 0.696 nan 8.270 nan 0.000 0.450 99 L N 4.908 126.369 121.223 0.397 0.000 2.307 99 L HA 0.492 4.835 4.340 0.004 0.000 0.284 99 L C -0.812 176.405 176.870 0.578 0.000 1.023 99 L CA -0.642 54.492 54.840 0.489 0.000 0.810 99 L CB 1.218 43.594 42.059 0.529 0.000 1.231 99 L HN 0.667 nan 8.230 nan 0.000 0.423 100 Y N 2.834 123.186 120.300 0.086 0.000 2.974 100 Y HA 0.619 5.171 4.550 0.005 0.000 0.310 100 Y C -1.164 173.920 175.900 -1.359 0.000 1.526 100 Y CA -0.834 56.948 58.100 -0.531 0.000 1.087 100 Y CB 1.977 40.305 38.460 -0.220 0.000 1.404 100 Y HN 0.442 nan 8.280 nan 0.000 0.491 101 Y N -1.607 117.656 120.300 -1.729 0.000 2.689 101 Y HA 0.721 5.274 4.550 0.005 0.000 0.333 101 Y C -0.181 175.245 175.900 -0.791 0.000 1.208 101 Y CA -0.753 56.378 58.100 -1.616 0.000 1.055 101 Y CB 0.908 38.302 38.460 -1.777 0.000 1.304 101 Y HN 0.620 nan 8.280 nan 0.000 0.455 102 G N -0.102 108.498 108.800 -0.334 0.000 2.529 102 G HA2 0.041 4.003 3.960 0.004 0.000 0.220 102 G HA3 0.041 4.003 3.960 0.004 0.000 0.220 102 G C 0.102 174.993 174.900 -0.015 0.000 1.976 102 G CA -0.024 44.981 45.100 -0.159 0.000 0.789 102 G HN 0.606 nan 8.290 nan 0.000 0.695 103 Y N 1.061 121.349 120.300 -0.020 0.000 2.439 103 Y HA 0.249 4.801 4.550 0.004 0.000 0.292 103 Y C 2.288 178.160 175.900 -0.048 0.000 1.130 103 Y CA 0.643 58.709 58.100 -0.057 0.000 1.254 103 Y CB 0.271 38.638 38.460 -0.156 0.000 1.000 103 Y HN 0.490 nan 8.280 nan 0.000 0.554 104 G N -2.975 105.900 108.800 0.125 0.000 2.902 104 G HA2 -0.181 3.781 3.960 0.004 0.000 0.215 104 G HA3 -0.181 3.781 3.960 0.004 0.000 0.215 104 G C -0.387 174.673 174.900 0.266 0.000 0.976 104 G CA -0.636 44.473 45.100 0.014 0.000 0.794 104 G HN 0.072 nan 8.290 nan 0.000 0.557 105 Y N 1.733 122.029 120.300 -0.006 0.000 2.736 105 Y HA 0.500 5.053 4.550 0.005 0.000 0.339 105 Y C 0.642 176.553 175.900 0.018 0.000 1.301 105 Y CA -2.247 55.878 58.100 0.041 0.000 1.676 105 Y CB -1.123 37.362 38.460 0.042 0.000 1.725 105 Y HN 0.215 nan 8.280 nan 0.000 0.466 106 W N 2.389 123.584 121.300 -0.174 0.000 2.826 106 W HA -0.087 4.577 4.660 0.008 0.000 0.314 106 W C 0.176 176.529 176.519 -0.276 0.000 0.982 106 W CA 0.317 57.468 57.345 -0.323 0.000 1.255 106 W CB -0.474 28.728 29.460 -0.429 0.000 1.139 106 W HN 0.409 nan 8.180 nan 0.000 0.546 107 Y N -0.590 119.690 120.300 -0.033 0.000 2.605 107 Y HA 0.668 5.221 4.550 0.005 0.000 0.343 107 Y C -0.985 174.783 175.900 -0.221 0.000 1.036 107 Y CA -3.844 54.182 58.100 -0.122 0.000 1.065 107 Y CB 0.143 38.613 38.460 0.018 0.000 1.288 107 Y HN 0.214 nan 8.280 nan 0.000 0.481 108 F N 2.411 122.632 119.950 0.453 0.000 2.423 108 F HA 0.209 4.737 4.527 0.003 0.000 0.356 108 F C 1.209 177.206 175.800 0.328 0.000 1.170 108 F CA -0.152 58.008 58.000 0.267 0.000 1.163 108 F CB 0.292 39.336 39.000 0.072 0.000 1.318 108 F HN 0.740 nan 8.300 nan 0.000 0.569 109 D N 2.320 122.974 120.400 0.424 0.000 2.119 109 D HA -0.136 4.506 4.640 0.004 0.000 0.199 109 D C 0.056 176.463 176.300 0.179 0.000 0.987 109 D CA 1.528 55.673 54.000 0.243 0.000 0.858 109 D CB 0.280 41.292 40.800 0.354 0.000 1.008 109 D HN 0.093 nan 8.370 nan 0.000 0.450 110 V N 0.912 120.891 119.914 0.110 0.000 2.376 110 V HA 0.321 4.443 4.120 0.004 0.000 0.287 110 V C -0.513 175.643 176.094 0.104 0.000 1.015 110 V CA -0.948 61.403 62.300 0.085 0.000 0.834 110 V CB 0.932 32.675 31.823 -0.134 0.000 1.001 110 V HN 0.218 nan 8.190 nan 0.000 0.428 111 W N 2.584 123.826 121.300 -0.096 0.000 1.870 111 W HA 0.759 5.423 4.660 0.006 0.000 0.428 111 W C 0.880 177.357 176.519 -0.070 0.000 1.853 111 W CA -0.098 57.186 57.345 -0.102 0.000 2.054 111 W CB 0.452 29.783 29.460 -0.215 0.000 1.431 111 W HN 0.705 nan 8.180 nan 0.000 0.739 112 G N -1.442 107.516 108.800 0.263 0.000 2.672 112 G HA2 0.518 4.480 3.960 0.004 0.000 0.292 112 G HA3 0.518 4.480 3.960 0.004 0.000 0.292 112 G C 0.157 175.260 174.900 0.339 0.000 1.375 112 G CA -0.266 44.958 45.100 0.206 0.000 0.890 112 G HN 0.645 nan 8.290 nan 0.000 0.476 113 A N -0.464 122.499 122.820 0.238 0.000 1.927 113 A HA 0.410 4.733 4.320 0.004 0.000 0.220 113 A C 1.797 179.573 177.584 0.320 0.000 1.185 113 A CA 2.353 54.541 52.037 0.252 0.000 0.639 113 A CB -1.072 18.009 19.000 0.134 0.000 0.820 113 A HN 2.820 nan 8.150 nan 0.000 0.451 114 G N -2.087 106.859 108.800 0.243 0.000 2.767 114 G HA2 0.145 4.107 3.960 0.004 0.000 0.686 114 G HA3 0.145 4.107 3.960 0.004 0.000 0.686 114 G C -0.229 174.683 174.900 0.020 0.000 1.213 114 G CA -0.258 44.895 45.100 0.088 0.000 0.803 114 G HN 1.279 nan 8.290 nan 0.000 0.603 115 T N 0.433 115.026 114.554 0.066 0.000 2.909 115 T HA 0.714 5.066 4.350 0.004 0.000 0.286 115 T C 0.522 175.226 174.700 0.008 0.000 1.002 115 T CA -0.137 61.987 62.100 0.039 0.000 1.074 115 T CB 1.858 70.761 68.868 0.058 0.000 0.984 115 T HN 0.795 nan 8.240 nan 0.000 0.495 116 T N 1.945 116.489 114.554 -0.017 0.000 2.882 116 T HA 0.535 4.888 4.350 0.004 0.000 0.287 116 T C -0.377 174.294 174.700 -0.048 0.000 0.992 116 T CA -0.585 61.505 62.100 -0.017 0.000 1.076 116 T CB 1.007 69.857 68.868 -0.030 0.000 0.961 116 T HN 0.507 nan 8.240 nan 0.000 0.490 117 V N 3.754 123.642 119.914 -0.043 0.000 2.419 117 V HA 0.336 4.459 4.120 0.004 0.000 0.287 117 V C 0.004 176.086 176.094 -0.020 0.000 1.017 117 V CA -0.846 61.398 62.300 -0.094 0.000 0.844 117 V CB 1.661 33.319 31.823 -0.275 0.000 1.011 117 V HN 1.026 nan 8.190 nan 0.000 0.429 118 T N 3.953 118.502 114.554 -0.007 0.000 2.837 118 T HA 0.597 4.949 4.350 0.004 0.000 0.285 118 T C -0.228 174.503 174.700 0.051 0.000 0.984 118 T CA -0.490 61.631 62.100 0.034 0.000 1.049 118 T CB 1.981 70.862 68.868 0.022 0.000 0.947 118 T HN 0.271 nan 8.240 nan 0.000 0.472 119 V N 2.850 122.807 119.914 0.072 0.000 2.325 119 V HA 0.653 4.775 4.120 0.004 0.000 0.280 119 V C -0.078 176.070 176.094 0.089 0.000 1.016 119 V CA -0.304 62.033 62.300 0.062 0.000 0.818 119 V CB 1.088 32.934 31.823 0.037 0.000 1.019 119 V HN 0.993 nan 8.190 nan 0.000 0.434 120 S N 2.856 118.621 115.700 0.109 0.000 2.671 120 S HA 0.581 5.053 4.470 0.004 0.000 0.277 120 S C 0.850 175.467 174.600 0.030 0.000 1.165 120 S CA 0.084 58.342 58.200 0.096 0.000 0.822 120 S CB 2.425 65.758 63.200 0.222 0.000 1.150 120 S HN 0.494 nan 8.310 nan 0.000 0.479 121 S N 1.217 116.895 115.700 -0.036 0.000 2.398 121 S HA 0.386 4.859 4.470 0.004 0.000 0.220 121 S C 1.075 175.592 174.600 -0.139 0.000 1.046 121 S CA 0.393 58.551 58.200 -0.070 0.000 0.953 121 S CB -0.762 62.392 63.200 -0.076 0.000 0.856 121 S HN 1.157 nan 8.310 nan 0.000 0.506 122 A N 2.734 125.391 122.820 -0.271 0.000 2.655 122 A HA 0.013 4.336 4.320 0.004 0.000 0.226 122 A C 0.284 177.621 177.584 -0.412 0.000 1.081 122 A CA 0.629 52.361 52.037 -0.507 0.000 0.802 122 A CB 0.040 18.381 19.000 -1.098 0.000 0.973 122 A HN 0.204 nan 8.150 nan 0.000 0.501 123 K N 1.456 121.642 120.400 -0.357 0.000 2.159 123 K HA 0.378 4.700 4.320 0.004 0.000 0.266 123 K C 0.575 177.145 176.600 -0.049 0.000 0.975 123 K CA -0.287 55.913 56.287 -0.146 0.000 0.865 123 K CB 1.206 33.647 32.500 -0.098 0.000 1.087 123 K HN 0.796 nan 8.250 nan 0.000 0.446 124 T N 1.330 115.964 114.554 0.133 0.000 2.649 124 T HA 0.054 4.407 4.350 0.004 0.000 0.337 124 T C 0.018 174.801 174.700 0.139 0.000 1.070 124 T CA 0.412 62.671 62.100 0.265 0.000 1.052 124 T CB 0.187 69.177 68.868 0.202 0.000 0.994 124 T HN 0.542 nan 8.240 nan 0.000 0.544 125 T N 2.739 117.361 114.554 0.114 0.000 4.252 125 T HA 0.275 4.628 4.350 0.004 0.000 0.395 125 T C -2.844 171.793 174.700 -0.106 0.000 1.131 125 T CA -0.817 61.297 62.100 0.023 0.000 1.087 125 T CB 1.645 70.558 68.868 0.075 0.000 1.218 125 T HN 0.348 nan 8.240 nan 0.000 0.470 126 P HA 0.312 nan 4.420 nan 0.000 0.271 126 P C -2.822 174.443 177.300 -0.059 0.000 1.244 126 P CA -1.058 61.900 63.100 -0.237 0.000 0.793 126 P CB -0.098 31.527 31.700 -0.126 0.000 0.984 127 P HA 0.253 nan 4.420 nan 0.000 0.295 127 P C -0.872 176.398 177.300 -0.051 0.000 1.319 127 P CA -0.691 62.445 63.100 0.060 0.000 0.940 127 P CB 1.477 33.194 31.700 0.027 0.000 1.192 128 S N 0.400 116.031 115.700 -0.115 0.000 2.462 128 S HA 0.427 4.899 4.470 0.004 0.000 0.294 128 S C -0.209 174.077 174.600 -0.522 0.000 1.144 128 S CA -0.524 57.511 58.200 -0.276 0.000 1.088 128 S CB 0.483 63.506 63.200 -0.296 0.000 1.009 128 S HN 0.176 nan 8.310 nan 0.000 0.484 129 V N 5.293 124.979 119.914 -0.379 0.000 2.347 129 V HA 0.450 4.572 4.120 0.004 0.000 0.280 129 V C -1.386 174.636 176.094 -0.120 0.000 1.021 129 V CA -0.717 61.406 62.300 -0.295 0.000 0.847 129 V CB 0.364 32.100 31.823 -0.145 0.000 0.990 129 V HN 0.736 nan 8.190 nan 0.000 0.444 130 Y N 5.890 126.203 120.300 0.023 0.000 2.341 130 Y HA 0.522 5.074 4.550 0.004 0.000 0.338 130 Y C -2.233 173.692 175.900 0.041 0.000 0.965 130 Y CA -3.832 54.287 58.100 0.032 0.000 1.108 130 Y CB 1.696 40.179 38.460 0.038 0.000 1.180 130 Y HN 0.425 nan 8.280 nan 0.000 0.458 131 P HA 0.150 nan 4.420 nan 0.000 0.271 131 P C -0.607 176.777 177.300 0.140 0.000 1.226 131 P CA 0.047 63.241 63.100 0.157 0.000 0.765 131 P CB 1.176 32.964 31.700 0.147 0.000 0.835 132 L N 3.230 124.529 121.223 0.126 0.000 2.407 132 L HA 0.422 4.764 4.340 0.004 0.000 0.261 132 L C 0.937 177.820 176.870 0.022 0.000 1.108 132 L CA -0.564 54.325 54.840 0.081 0.000 0.995 132 L CB 0.326 42.435 42.059 0.084 0.000 1.349 132 L HN 0.369 nan 8.230 nan 0.000 0.423 133 A N 3.163 126.005 122.820 0.036 0.000 2.293 133 A HA 0.767 5.090 4.320 0.004 0.000 0.302 133 A C -2.284 175.307 177.584 0.012 0.000 1.119 133 A CA -1.311 50.728 52.037 0.003 0.000 0.823 133 A CB 0.145 19.241 19.000 0.160 0.000 1.097 133 A HN 0.323 nan 8.150 nan 0.000 0.491 134 P HA 0.284 nan 4.420 nan 0.000 0.269 134 P C 0.719 178.067 177.300 0.080 0.000 1.215 134 P CA 0.273 63.390 63.100 0.028 0.000 0.780 134 P CB 0.523 32.248 31.700 0.042 0.000 0.898 135 G N 0.567 109.400 108.800 0.055 0.000 2.661 135 G HA2 -0.004 3.958 3.960 0.004 0.000 0.272 135 G HA3 -0.004 3.958 3.960 0.004 0.000 0.272 135 G C 1.025 175.965 174.900 0.066 0.000 1.296 135 G CA -0.263 44.870 45.100 0.054 0.000 0.998 135 G HN 0.423 nan 8.290 nan 0.000 0.553 136 S N -0.029 115.701 115.700 0.051 0.000 2.428 136 S HA 0.021 4.493 4.470 0.004 0.000 0.230 136 S C 2.063 176.688 174.600 0.042 0.000 1.014 136 S CA 0.869 59.097 58.200 0.047 0.000 0.957 136 S CB 0.016 63.236 63.200 0.034 0.000 0.784 136 S HN 0.850 nan 8.310 nan 0.000 0.499 137 A N 1.223 124.064 122.820 0.036 0.000 2.734 137 A HA 0.654 4.977 4.320 0.004 0.000 0.279 137 A C 0.666 178.271 177.584 0.036 0.000 1.386 137 A CA -0.310 51.745 52.037 0.030 0.000 0.987 137 A CB -0.650 18.363 19.000 0.023 0.000 1.041 137 A HN 0.353 nan 8.150 nan 0.000 0.569 138 A N 0.650 123.501 122.820 0.052 0.000 2.473 138 A HA 0.469 4.792 4.320 0.004 0.000 0.282 138 A C 0.986 178.602 177.584 0.054 0.000 1.163 138 A CA 0.404 52.479 52.037 0.063 0.000 0.827 138 A CB -0.389 18.676 19.000 0.109 0.000 1.098 138 A HN 1.361 nan 8.150 nan 0.000 0.515 139 A N 3.772 126.616 122.820 0.040 0.000 3.051 139 A HA 0.480 4.802 4.320 0.004 0.000 0.257 139 A C 1.140 178.746 177.584 0.038 0.000 1.785 139 A CA 0.291 52.347 52.037 0.032 0.000 1.420 139 A CB -1.160 17.852 19.000 0.021 0.000 1.063 139 A HN 1.973 nan 8.150 nan 0.000 0.630 140 A N 1.004 123.856 122.820 0.054 0.000 2.625 140 A HA 0.379 4.702 4.320 0.004 0.000 0.289 140 A C 1.106 178.717 177.584 0.044 0.000 1.411 140 A CA 0.795 52.872 52.037 0.066 0.000 1.035 140 A CB -1.036 18.009 19.000 0.075 0.000 0.992 140 A HN 1.419 nan 8.150 nan 0.000 0.580 141 A N 2.096 124.937 122.820 0.036 0.000 2.621 141 A HA 0.630 4.952 4.320 0.004 0.000 0.267 141 A C 1.866 179.464 177.584 0.023 0.000 1.506 141 A CA 0.313 52.363 52.037 0.022 0.000 0.873 141 A CB -0.511 18.496 19.000 0.012 0.000 1.577 141 A HN 1.545 nan 8.150 nan 0.000 0.536 142 S N -0.613 115.094 115.700 0.013 0.000 2.368 142 S HA -0.123 4.350 4.470 0.004 0.000 0.226 142 S C 0.808 175.415 174.600 0.010 0.000 1.044 142 S CA 1.478 59.684 58.200 0.010 0.000 1.062 142 S CB -0.502 62.699 63.200 0.002 0.000 0.931 142 S HN 0.510 nan 8.310 nan 0.000 0.440 143 M N 1.306 120.906 119.600 0.000 0.000 2.472 143 M HA 0.620 5.102 4.480 0.004 0.000 0.331 143 M C -0.807 175.485 176.300 -0.013 0.000 1.170 143 M CA -0.919 54.373 55.300 -0.013 0.000 1.009 143 M CB 1.602 34.181 32.600 -0.036 0.000 1.672 143 M HN 0.151 nan 8.290 nan 0.000 0.453 144 V N 2.702 122.602 119.914 -0.023 0.000 2.444 144 V HA 0.502 4.625 4.120 0.004 0.000 0.294 144 V C -0.608 175.384 176.094 -0.170 0.000 1.022 144 V CA -0.169 62.104 62.300 -0.045 0.000 0.850 144 V CB 1.931 33.796 31.823 0.071 0.000 0.992 144 V HN 0.931 nan 8.190 nan 0.000 0.426 145 T N 8.767 123.212 114.554 -0.182 0.000 2.728 145 T HA 0.540 4.892 4.350 0.004 0.000 0.296 145 T C 0.099 174.616 174.700 -0.305 0.000 0.940 145 T CA -0.001 61.961 62.100 -0.230 0.000 1.013 145 T CB 0.553 69.331 68.868 -0.152 0.000 0.912 145 T HN 0.512 nan 8.240 nan 0.000 0.484 146 L N 1.926 122.908 121.223 -0.401 0.000 2.664 146 L HA 0.970 5.313 4.340 0.004 0.000 0.253 146 L C 0.806 177.556 176.870 -0.200 0.000 1.293 146 L CA -1.103 53.494 54.840 -0.406 0.000 1.280 146 L CB 0.974 42.665 42.059 -0.613 0.000 1.993 146 L HN 0.820 nan 8.230 nan 0.000 0.577 147 G N -0.692 108.108 108.800 -0.000 0.000 2.337 147 G HA2 0.306 4.268 3.960 0.004 0.000 0.310 147 G HA3 0.306 4.268 3.960 0.004 0.000 0.310 147 G C -1.575 173.549 174.900 0.374 0.000 1.534 147 G CA -0.395 44.900 45.100 0.325 0.000 0.982 147 G HN 0.924 nan 8.290 nan 0.000 0.672 148 c N 0.016 118.836 118.600 0.366 0.000 2.626 148 c HA 0.876 5.449 4.570 0.004 0.000 0.310 148 c C -0.371 173.785 174.090 0.109 0.000 1.191 148 c CA -1.270 55.157 56.329 0.163 0.000 1.517 148 c CB 0.928 43.447 42.510 0.014 0.000 2.102 148 c HN 1.447 nan 8.230 nan 0.000 0.479 149 L N 3.579 124.857 121.223 0.092 0.000 2.275 149 L HA 0.743 5.086 4.340 0.004 0.000 0.288 149 L C -0.421 176.427 176.870 -0.037 0.000 1.046 149 L CA -0.300 54.579 54.840 0.066 0.000 0.805 149 L CB 1.322 43.453 42.059 0.121 0.000 1.193 149 L HN 0.723 nan 8.230 nan 0.000 0.426 150 V N 6.381 126.284 119.914 -0.017 0.000 2.326 150 V HA 0.507 4.629 4.120 0.004 0.000 0.281 150 V C -0.098 176.040 176.094 0.074 0.000 1.015 150 V CA -0.627 61.637 62.300 -0.060 0.000 0.823 150 V CB 0.895 32.658 31.823 -0.100 0.000 1.009 150 V HN 0.895 nan 8.190 nan 0.000 0.436 151 K N 2.702 123.111 120.400 0.016 0.000 2.444 151 K HA 0.827 5.149 4.320 0.004 0.000 0.252 151 K C 0.345 177.043 176.600 0.164 0.000 0.993 151 K CA -0.255 56.115 56.287 0.139 0.000 0.847 151 K CB 2.195 34.742 32.500 0.079 0.000 1.340 151 K HN 0.977 nan 8.250 nan 0.000 0.446 152 G N 1.512 110.412 108.800 0.166 0.000 2.351 152 G HA2 -0.245 3.717 3.960 0.004 0.000 0.297 152 G HA3 -0.245 3.717 3.960 0.004 0.000 0.297 152 G C -0.860 174.158 174.900 0.196 0.000 1.054 152 G CA 0.901 46.072 45.100 0.118 0.000 1.123 152 G HN 0.833 nan 8.290 nan 0.000 0.512 153 Y N -1.959 118.441 120.300 0.167 0.000 2.638 153 Y HA 0.884 5.437 4.550 0.004 0.000 0.339 153 Y C -0.703 175.446 175.900 0.415 0.000 1.084 153 Y CA -2.911 55.324 58.100 0.225 0.000 1.068 153 Y CB 1.543 40.175 38.460 0.287 0.000 1.294 153 Y HN 0.613 nan 8.280 nan 0.000 0.480 154 F N 2.603 122.739 119.950 0.310 0.000 2.680 154 F HA 0.586 5.115 4.527 0.004 0.000 0.315 154 F C -3.089 172.947 175.800 0.393 0.000 1.099 154 F CA -1.593 56.549 58.000 0.236 0.000 1.033 154 F CB 2.319 41.300 39.000 -0.032 0.000 1.285 154 F HN 0.478 nan 8.300 nan 0.000 0.457 155 P HA 0.261 nan 4.420 nan 0.000 0.314 155 P C -1.037 176.229 177.300 -0.056 0.000 1.306 155 P CA -0.268 62.478 63.100 -0.591 0.000 0.782 155 P CB 1.234 32.559 31.700 -0.625 0.000 1.337 156 E N 0.321 120.433 120.200 -0.148 0.000 2.404 156 E HA 0.205 4.558 4.350 0.004 0.000 0.261 156 E C -1.701 174.791 176.600 -0.180 0.000 1.074 156 E CA -0.567 55.722 56.400 -0.185 0.000 0.917 156 E CB -0.268 29.227 29.700 -0.342 0.000 0.965 156 E HN 0.461 nan 8.360 nan 0.000 0.433 157 P HA 0.404 nan 4.420 nan 0.000 0.310 157 P C -1.167 175.935 177.300 -0.330 0.000 1.259 157 P CA -0.623 62.355 63.100 -0.204 0.000 0.928 157 P CB 1.555 33.154 31.700 -0.168 0.000 1.372 158 V N -3.348 116.378 119.914 -0.314 0.000 2.864 158 V HA 0.873 4.995 4.120 0.004 0.000 0.314 158 V C -0.242 175.714 176.094 -0.231 0.000 1.073 158 V CA -0.733 61.338 62.300 -0.382 0.000 0.956 158 V CB 1.173 32.647 31.823 -0.583 0.000 1.023 158 V HN 0.782 nan 8.190 nan 0.000 0.435 159 T N 0.149 114.586 114.554 -0.196 0.000 2.815 159 T HA 0.749 5.102 4.350 0.004 0.000 0.289 159 T C -0.714 173.894 174.700 -0.154 0.000 1.000 159 T CA -0.571 61.444 62.100 -0.143 0.000 0.958 159 T CB 1.028 69.829 68.868 -0.111 0.000 0.944 159 T HN 0.862 nan 8.240 nan 0.000 0.442 160 V N 4.437 124.264 119.914 -0.145 0.000 2.384 160 V HA 0.768 4.891 4.120 0.004 0.000 0.287 160 V C 0.696 176.684 176.094 -0.177 0.000 1.020 160 V CA -0.587 61.589 62.300 -0.206 0.000 0.850 160 V CB 1.199 32.900 31.823 -0.204 0.000 0.987 160 V HN 1.218 nan 8.190 nan 0.000 0.436 161 T N 0.471 114.877 114.554 -0.247 0.000 2.858 161 T HA 0.775 5.127 4.350 0.004 0.000 0.285 161 T C -1.446 173.101 174.700 -0.256 0.000 1.052 161 T CA -0.751 61.283 62.100 -0.109 0.000 1.009 161 T CB 2.010 70.857 68.868 -0.036 0.000 1.241 161 T HN 0.442 nan 8.240 nan 0.000 0.542 162 W N 0.419 121.717 121.300 -0.004 0.000 2.785 162 W HA 0.562 5.225 4.660 0.004 0.000 0.333 162 W C 0.261 176.785 176.519 0.008 0.000 1.062 162 W CA -0.603 56.743 57.345 0.002 0.000 1.233 162 W CB 1.042 30.502 29.460 -0.000 0.000 1.413 162 W HN 0.818 nan 8.180 nan 0.000 0.489 163 N N 1.430 120.284 118.700 0.257 0.000 2.661 163 N HA -0.267 4.475 4.740 0.004 0.000 0.249 163 N C 0.116 175.686 175.510 0.100 0.000 1.142 163 N CA 1.964 55.110 53.050 0.160 0.000 0.727 163 N CB -1.409 37.176 38.487 0.163 0.000 1.099 163 N HN 0.579 nan 8.380 nan 0.000 0.558 164 S N -3.782 111.963 115.700 0.075 0.000 3.533 164 S HA -0.071 4.401 4.470 0.004 0.000 0.287 164 S C 1.256 175.885 174.600 0.049 0.000 1.241 164 S CA 1.360 59.583 58.200 0.039 0.000 0.858 164 S CB -1.609 61.609 63.200 0.030 0.000 1.033 164 S HN 1.474 nan 8.310 nan 0.000 0.619 165 G N 0.654 109.503 108.800 0.083 0.000 2.336 165 G HA2 -0.361 3.601 3.960 0.004 0.000 0.233 165 G HA3 -0.361 3.601 3.960 0.004 0.000 0.233 165 G C 1.081 176.028 174.900 0.077 0.000 1.053 165 G CA 0.980 46.127 45.100 0.079 0.000 0.625 165 G HN 1.869 nan 8.290 nan 0.000 0.511 166 S N -0.606 115.136 115.700 0.070 0.000 2.484 166 S HA 0.143 4.616 4.470 0.004 0.000 0.250 166 S C 1.002 175.640 174.600 0.063 0.000 0.995 166 S CA 1.706 59.941 58.200 0.058 0.000 0.967 166 S CB 0.094 63.328 63.200 0.057 0.000 0.752 166 S HN 1.458 nan 8.310 nan 0.000 0.517 167 L N 0.508 121.785 121.223 0.090 0.000 2.433 167 L HA 0.791 5.133 4.340 0.004 0.000 0.256 167 L C 0.389 177.301 176.870 0.069 0.000 1.063 167 L CA -0.509 54.371 54.840 0.066 0.000 0.922 167 L CB 0.454 42.559 42.059 0.077 0.000 1.238 167 L HN 0.083 nan 8.230 nan 0.000 0.466 168 A N 3.347 126.193 122.820 0.042 0.000 2.197 168 A HA 0.710 5.033 4.320 0.004 0.000 0.210 168 A C 0.995 178.586 177.584 0.012 0.000 1.180 168 A CA 0.521 52.584 52.037 0.043 0.000 0.846 168 A CB 0.122 19.145 19.000 0.038 0.000 0.884 168 A HN 0.705 nan 8.150 nan 0.000 0.487 169 A N -0.314 122.499 122.820 -0.011 0.000 2.269 169 A HA 0.520 4.842 4.320 0.004 0.000 0.302 169 A C 1.139 178.688 177.584 -0.059 0.000 1.266 169 A CA 0.267 52.290 52.037 -0.024 0.000 0.894 169 A CB -0.594 18.393 19.000 -0.022 0.000 1.147 169 A HN 1.796 nan 8.150 nan 0.000 0.537 170 G N 1.467 110.236 108.800 -0.052 0.000 2.135 170 G HA2 -0.086 3.876 3.960 0.004 0.000 0.183 170 G HA3 -0.086 3.876 3.960 0.004 0.000 0.183 170 G C -0.061 174.751 174.900 -0.146 0.000 1.004 170 G CA -0.046 44.987 45.100 -0.110 0.000 0.677 170 G HN 1.204 nan 8.290 nan 0.000 0.512 171 V N 0.805 120.704 119.914 -0.025 0.000 2.617 171 V HA 0.820 4.943 4.120 0.004 0.000 0.298 171 V C 0.153 176.427 176.094 0.300 0.000 1.048 171 V CA -0.626 61.697 62.300 0.039 0.000 0.964 171 V CB 1.714 33.592 31.823 0.092 0.000 1.004 171 V HN 0.385 nan 8.190 nan 0.000 0.466 172 H N 0.865 119.907 119.070 -0.046 0.000 2.930 172 H HA 0.690 5.249 4.556 0.004 0.000 0.371 172 H C -0.689 174.577 175.328 -0.105 0.000 1.169 172 H CA -0.652 55.291 56.048 -0.176 0.000 1.157 172 H CB 2.252 31.808 29.762 -0.343 0.000 1.789 172 H HN 0.602 nan 8.280 nan 0.000 0.547 173 T N 3.526 117.973 114.554 -0.179 0.000 3.176 173 T HA 0.271 4.624 4.350 0.004 0.000 0.337 173 T C -0.515 174.106 174.700 -0.130 0.000 0.957 173 T CA -0.646 61.431 62.100 -0.037 0.000 1.092 173 T CB -0.199 68.671 68.868 0.004 0.000 1.018 173 T HN 0.221 nan 8.240 nan 0.000 0.473 174 F N 2.857 122.838 119.950 0.052 0.000 2.539 174 F HA 0.338 4.867 4.527 0.004 0.000 0.340 174 F C -1.626 174.183 175.800 0.014 0.000 1.185 174 F CA -1.697 56.321 58.000 0.030 0.000 1.333 174 F CB -0.092 38.941 39.000 0.057 0.000 1.152 174 F HN 0.266 nan 8.300 nan 0.000 0.602 175 P HA 0.200 nan 4.420 nan 0.000 0.271 175 P C -1.061 176.300 177.300 0.102 0.000 1.218 175 P CA -0.345 62.806 63.100 0.085 0.000 0.780 175 P CB 0.661 32.396 31.700 0.057 0.000 0.901 176 A N 2.693 125.536 122.820 0.037 0.000 2.477 176 A HA 0.416 4.739 4.320 0.004 0.000 0.246 176 A C 0.178 177.802 177.584 0.066 0.000 1.078 176 A CA -0.197 51.867 52.037 0.045 0.000 0.770 176 A CB -0.282 18.670 19.000 -0.080 0.000 1.011 176 A HN 0.457 nan 8.150 nan 0.000 0.494 177 V N 1.454 121.454 119.914 0.143 0.000 2.483 177 V HA 0.704 4.826 4.120 0.004 0.000 0.295 177 V C -0.259 175.996 176.094 0.268 0.000 1.035 177 V CA -1.031 61.368 62.300 0.166 0.000 0.896 177 V CB 1.075 32.963 31.823 0.109 0.000 0.986 177 V HN 0.848 nan 8.190 nan 0.000 0.447 178 L N 3.612 124.999 121.223 0.272 0.000 2.334 178 L HA 0.692 5.034 4.340 0.004 0.000 0.277 178 L C -0.279 176.607 176.870 0.027 0.000 1.075 178 L CA 0.333 55.256 54.840 0.138 0.000 0.804 178 L CB 1.173 43.292 42.059 0.100 0.000 1.174 178 L HN 1.062 nan 8.230 nan 0.000 0.438 179 Q N 4.750 124.523 119.800 -0.046 0.000 2.443 179 Q HA 0.476 4.818 4.340 0.004 0.000 0.241 179 Q C -0.685 175.275 176.000 -0.067 0.000 0.880 179 Q CA 0.046 55.828 55.803 -0.034 0.000 0.974 179 Q CB 1.400 30.138 28.738 0.000 0.000 1.482 179 Q HN 1.236 nan 8.270 nan 0.000 0.448 180 A N 2.908 125.684 122.820 -0.073 0.000 2.734 180 A HA -0.023 4.300 4.320 0.004 0.000 0.296 180 A C 0.838 178.335 177.584 -0.144 0.000 1.474 180 A CA 1.356 53.340 52.037 -0.088 0.000 0.735 180 A CB -2.260 16.704 19.000 -0.061 0.000 1.062 180 A HN 2.346 nan 8.150 nan 0.000 0.463 181 A N -2.406 120.299 122.820 -0.192 0.000 2.799 181 A HA -0.105 4.217 4.320 0.004 0.000 0.287 181 A C 0.247 177.633 177.584 -0.329 0.000 1.484 181 A CA 1.828 53.666 52.037 -0.332 0.000 0.813 181 A CB -1.916 16.850 19.000 -0.390 0.000 1.009 181 A HN 1.871 nan 8.150 nan 0.000 0.545 182 L N -1.788 119.299 121.223 -0.227 0.000 2.455 182 L HA 0.528 4.871 4.340 0.004 0.000 0.264 182 L C -0.297 176.435 176.870 -0.229 0.000 0.968 182 L CA -0.817 53.922 54.840 -0.169 0.000 0.827 182 L CB 1.969 43.977 42.059 -0.084 0.000 1.317 182 L HN 0.354 nan 8.230 nan 0.000 0.407 183 Y N 0.665 120.802 120.300 -0.271 0.000 2.335 183 Y HA 0.533 5.085 4.550 0.004 0.000 0.323 183 Y C 0.270 175.987 175.900 -0.304 0.000 1.224 183 Y CA -0.369 57.455 58.100 -0.461 0.000 1.241 183 Y CB 2.212 40.051 38.460 -1.035 0.000 1.235 183 Y HN 0.388 nan 8.280 nan 0.000 0.492 184 T N 4.219 118.877 114.554 0.172 0.000 3.237 184 T HA 0.483 4.835 4.350 0.004 0.000 0.319 184 T C -1.658 173.177 174.700 0.225 0.000 1.037 184 T CA -0.721 61.518 62.100 0.233 0.000 1.048 184 T CB 0.842 69.794 68.868 0.140 0.000 1.081 184 T HN 0.445 nan 8.240 nan 0.000 0.455 185 L N 0.397 121.768 121.223 0.247 0.000 2.415 185 L HA 1.026 5.368 4.340 0.004 0.000 0.256 185 L C -0.373 176.591 176.870 0.158 0.000 1.010 185 L CA -1.028 53.925 54.840 0.189 0.000 0.826 185 L CB 1.639 43.814 42.059 0.193 0.000 1.405 185 L HN 0.567 nan 8.230 nan 0.000 0.410 186 S N -0.244 115.571 115.700 0.191 0.000 2.600 186 S HA 0.870 5.342 4.470 0.004 0.000 0.300 186 S C -0.460 174.369 174.600 0.382 0.000 1.087 186 S CA -0.700 57.624 58.200 0.207 0.000 0.965 186 S CB 1.616 64.878 63.200 0.102 0.000 1.089 186 S HN 0.906 nan 8.310 nan 0.000 0.496 187 S N 0.763 116.671 115.700 0.347 0.000 2.561 187 S HA 0.660 5.133 4.470 0.004 0.000 0.303 187 S C -0.638 174.272 174.600 0.517 0.000 1.110 187 S CA -0.525 57.932 58.200 0.428 0.000 1.034 187 S CB 1.213 64.609 63.200 0.327 0.000 1.010 187 S HN 0.828 nan 8.310 nan 0.000 0.482 188 S N 3.245 119.205 115.700 0.432 0.000 2.525 188 S HA 0.779 5.251 4.470 0.004 0.000 0.290 188 S C -1.035 173.517 174.600 -0.079 0.000 1.152 188 S CA -0.508 57.811 58.200 0.198 0.000 1.072 188 S CB 1.331 64.641 63.200 0.184 0.000 1.027 188 S HN 0.920 nan 8.310 nan 0.000 0.500 189 V N 5.060 124.742 119.914 -0.387 0.000 2.610 189 V HA 0.421 4.543 4.120 0.004 0.000 0.288 189 V C -0.783 174.992 176.094 -0.531 0.000 1.055 189 V CA -0.281 61.615 62.300 -0.674 0.000 0.902 189 V CB 1.616 32.477 31.823 -1.604 0.000 1.030 189 V HN 1.011 nan 8.190 nan 0.000 0.448 190 T N 6.595 120.927 114.554 -0.371 0.000 2.771 190 T HA 0.663 5.016 4.350 0.004 0.000 0.291 190 T C -0.147 174.419 174.700 -0.223 0.000 0.954 190 T CA -0.087 61.848 62.100 -0.275 0.000 1.045 190 T CB 1.247 69.986 68.868 -0.215 0.000 0.917 190 T HN 1.130 nan 8.240 nan 0.000 0.484 191 V N 1.264 121.067 119.914 -0.184 0.000 3.130 191 V HA 0.760 4.883 4.120 0.004 0.000 0.310 191 V C -3.172 172.899 176.094 -0.038 0.000 1.158 191 V CA -3.515 58.722 62.300 -0.106 0.000 1.029 191 V CB 1.823 33.589 31.823 -0.095 0.000 1.057 191 V HN 0.428 nan 8.190 nan 0.000 0.436 192 P HA 0.211 nan 4.420 nan 0.000 0.271 192 P C 1.077 178.417 177.300 0.065 0.000 1.233 192 P CA 0.514 63.626 63.100 0.020 0.000 0.764 192 P CB 1.052 32.761 31.700 0.015 0.000 0.825 193 S N 2.638 118.382 115.700 0.074 0.000 2.381 193 S HA -0.270 4.203 4.470 0.004 0.000 0.230 193 S C 1.806 176.466 174.600 0.100 0.000 1.052 193 S CA 2.061 60.334 58.200 0.122 0.000 1.068 193 S CB -1.724 61.530 63.200 0.091 0.000 0.918 193 S HN 0.535 nan 8.310 nan 0.000 0.448 194 S N 0.815 116.547 115.700 0.054 0.000 2.537 194 S HA 0.041 4.514 4.470 0.004 0.000 0.240 194 S C 1.714 176.333 174.600 0.031 0.000 0.981 194 S CA 0.918 59.135 58.200 0.027 0.000 0.948 194 S CB -0.448 62.762 63.200 0.016 0.000 0.759 194 S HN 0.593 nan 8.310 nan 0.000 0.531 195 S N -0.706 115.033 115.700 0.065 0.000 2.483 195 S HA 0.131 4.603 4.470 0.004 0.000 0.221 195 S C 1.060 175.740 174.600 0.133 0.000 1.030 195 S CA 0.021 58.266 58.200 0.075 0.000 0.925 195 S CB -0.306 62.934 63.200 0.067 0.000 0.795 195 S HN 0.783 nan 8.310 nan 0.000 0.511 196 W N 2.809 124.099 121.300 -0.018 0.000 2.562 196 W HA 0.266 4.928 4.660 0.004 0.000 0.313 196 W C -1.702 174.818 176.519 0.001 0.000 1.087 196 W CA 1.073 58.411 57.345 -0.012 0.000 1.384 196 W CB -1.452 27.994 29.460 -0.023 0.000 1.237 196 W HN 0.101 nan 8.180 nan 0.000 0.466 197 P HA -0.334 nan 4.420 nan 0.000 0.222 197 P C 1.927 178.928 177.300 -0.498 0.000 1.157 197 P CA 3.730 66.169 63.100 -1.102 0.000 0.905 197 P CB -0.564 30.681 31.700 -0.759 0.000 0.792 198 S N -1.845 113.691 115.700 -0.272 0.000 2.400 198 S HA -0.138 4.334 4.470 0.004 0.000 0.232 198 S C 0.969 175.518 174.600 -0.085 0.000 1.025 198 S CA 0.956 59.073 58.200 -0.138 0.000 0.993 198 S CB -0.711 62.442 63.200 -0.078 0.000 0.808 198 S HN 0.262 nan 8.310 nan 0.000 0.478 199 E N -0.090 120.077 120.200 -0.055 0.000 2.568 199 E HA 0.477 4.830 4.350 0.004 0.000 0.242 199 E C -1.024 175.608 176.600 0.054 0.000 0.945 199 E CA -0.756 55.654 56.400 0.016 0.000 0.918 199 E CB 0.774 30.510 29.700 0.061 0.000 1.386 199 E HN -0.096 nan 8.360 nan 0.000 0.426 200 T N 1.015 115.633 114.554 0.107 0.000 2.788 200 T HA 0.313 4.666 4.350 0.004 0.000 0.296 200 T C -1.039 173.794 174.700 0.222 0.000 1.009 200 T CA -0.419 61.773 62.100 0.153 0.000 0.949 200 T CB 0.546 69.478 68.868 0.107 0.000 0.946 200 T HN 0.065 nan 8.240 nan 0.000 0.453 201 V N 5.493 125.605 119.914 0.330 0.000 2.304 201 V HA 0.362 4.484 4.120 0.004 0.000 0.269 201 V C 0.491 176.797 176.094 0.354 0.000 1.036 201 V CA -0.490 62.006 62.300 0.328 0.000 0.840 201 V CB 0.977 32.964 31.823 0.274 0.000 1.036 201 V HN 0.862 nan 8.190 nan 0.000 0.466 202 T N 4.117 118.865 114.554 0.324 0.000 2.824 202 T HA 0.388 4.741 4.350 0.004 0.000 0.280 202 T C -0.203 174.589 174.700 0.154 0.000 0.995 202 T CA -0.330 61.901 62.100 0.219 0.000 1.009 202 T CB 1.253 70.192 68.868 0.118 0.000 0.955 202 T HN 0.862 nan 8.240 nan 0.000 0.452 203 c N 4.234 122.730 118.600 -0.173 0.000 2.298 203 c HA 0.726 5.298 4.570 0.004 0.000 0.323 203 c C -0.572 173.247 174.090 -0.450 0.000 1.284 203 c CA -1.166 54.688 56.329 -0.792 0.000 1.577 203 c CB -1.126 40.596 42.510 -1.314 0.000 2.249 203 c HN 0.896 nan 8.230 nan 0.000 0.497 204 N N 4.042 122.492 118.700 -0.416 0.000 2.501 204 N HA 0.548 5.290 4.740 0.004 0.000 0.245 204 N C -0.779 174.581 175.510 -0.249 0.000 0.974 204 N CA -0.538 52.364 53.050 -0.246 0.000 0.941 204 N CB 1.559 39.956 38.487 -0.150 0.000 1.122 204 N HN 0.567 nan 8.380 nan 0.000 0.507 205 V N 0.464 120.251 119.914 -0.212 0.000 2.532 205 V HA 0.883 5.006 4.120 0.004 0.000 0.295 205 V C 0.153 176.163 176.094 -0.140 0.000 1.041 205 V CA -0.902 61.281 62.300 -0.196 0.000 0.926 205 V CB 1.221 32.922 31.823 -0.203 0.000 0.992 205 V HN 0.826 nan 8.190 nan 0.000 0.457 206 A N 2.415 125.153 122.820 -0.136 0.000 2.422 206 A HA 0.717 5.040 4.320 0.004 0.000 0.302 206 A C -1.040 176.491 177.584 -0.088 0.000 1.041 206 A CA -0.462 51.523 52.037 -0.086 0.000 0.708 206 A CB 1.355 20.309 19.000 -0.076 0.000 1.257 206 A HN 0.904 nan 8.150 nan 0.000 0.414 207 H N 4.068 123.063 119.070 -0.125 0.000 2.854 207 H HA 0.349 4.907 4.556 0.004 0.000 0.275 207 H C -2.481 172.818 175.328 -0.048 0.000 1.198 207 H CA -1.916 54.065 56.048 -0.111 0.000 1.489 207 H CB 1.655 31.350 29.762 -0.112 0.000 1.519 207 H HN 0.312 nan 8.280 nan 0.000 0.503 208 P HA -0.190 nan 4.420 nan 0.000 0.215 208 P C 1.378 178.768 177.300 0.151 0.000 1.163 208 P CA 2.384 65.521 63.100 0.062 0.000 0.894 208 P CB 0.262 31.953 31.700 -0.016 0.000 0.791 209 A N -0.390 122.570 122.820 0.233 0.000 1.851 209 A HA -0.248 4.075 4.320 0.004 0.000 0.216 209 A C 2.510 180.232 177.584 0.230 0.000 1.195 209 A CA 2.652 54.844 52.037 0.258 0.000 0.622 209 A CB -1.801 17.419 19.000 0.366 0.000 0.831 209 A HN 0.272 nan 8.150 nan 0.000 0.444 210 S N -0.796 115.057 115.700 0.255 0.000 2.537 210 S HA -0.060 4.412 4.470 0.004 0.000 0.240 210 S C 0.968 175.573 174.600 0.008 0.000 0.981 210 S CA 1.488 59.640 58.200 -0.080 0.000 0.948 210 S CB -0.688 62.182 63.200 -0.551 0.000 0.759 210 S HN 1.462 nan 8.310 nan 0.000 0.531 211 S N 0.545 116.294 115.700 0.082 0.000 3.698 211 S HA -0.155 4.318 4.470 0.004 0.000 0.338 211 S C 0.056 174.670 174.600 0.024 0.000 1.089 211 S CA 0.989 59.217 58.200 0.047 0.000 0.991 211 S CB -2.277 60.940 63.200 0.029 0.000 0.909 211 S HN 1.175 nan 8.310 nan 0.000 0.485 212 T N -1.041 113.530 114.554 0.029 0.000 2.916 212 T HA 0.776 5.128 4.350 0.004 0.000 0.292 212 T C -1.025 173.677 174.700 0.002 0.000 1.055 212 T CA -0.876 61.226 62.100 0.004 0.000 1.009 212 T CB 1.995 70.850 68.868 -0.021 0.000 1.118 212 T HN 0.371 nan 8.240 nan 0.000 0.497 213 K N 1.094 121.485 120.400 -0.015 0.000 2.553 213 K HA 0.638 4.960 4.320 0.004 0.000 0.250 213 K C -1.308 175.271 176.600 -0.036 0.000 0.953 213 K CA -0.962 55.306 56.287 -0.030 0.000 0.800 213 K CB 2.516 35.001 32.500 -0.024 0.000 1.243 213 K HN 0.772 nan 8.250 nan 0.000 0.435 214 V N -1.545 118.337 119.914 -0.055 0.000 2.841 214 V HA 0.565 4.688 4.120 0.004 0.000 0.310 214 V C -1.341 174.711 176.094 -0.070 0.000 1.090 214 V CA -0.821 61.448 62.300 -0.051 0.000 0.930 214 V CB 2.342 34.135 31.823 -0.049 0.000 1.014 214 V HN 0.668 nan 8.190 nan 0.000 0.425 215 D N 2.847 123.218 120.400 -0.049 0.000 2.453 215 D HA 0.382 5.025 4.640 0.004 0.000 0.238 215 D C -0.820 175.463 176.300 -0.028 0.000 1.088 215 D CA -0.381 53.587 54.000 -0.053 0.000 0.854 215 D CB 2.358 43.141 40.800 -0.028 0.000 1.076 215 D HN 0.620 nan 8.370 nan 0.000 0.533 216 K N 2.013 122.385 120.400 -0.046 0.000 2.234 216 K HA 0.160 4.483 4.320 0.004 0.000 0.277 216 K C -0.405 176.221 176.600 0.044 0.000 1.038 216 K CA -0.599 55.691 56.287 0.006 0.000 0.888 216 K CB 0.895 33.398 32.500 0.005 0.000 1.091 216 K HN 0.074 nan 8.250 nan 0.000 0.467 217 K N 6.151 126.601 120.400 0.083 0.000 2.284 217 K HA 0.198 4.521 4.320 0.004 0.000 0.287 217 K C -0.325 176.382 176.600 0.177 0.000 1.081 217 K CA -0.534 55.831 56.287 0.130 0.000 0.910 217 K CB 0.379 32.945 32.500 0.110 0.000 1.088 217 K HN 0.566 nan 8.250 nan 0.000 0.478 218 I N 6.867 127.583 120.570 0.244 0.000 2.483 218 I HA -0.014 4.159 4.170 0.004 0.000 0.291 218 I C 0.309 176.672 176.117 0.409 0.000 1.112 218 I CA 0.009 61.478 61.300 0.283 0.000 1.350 218 I CB -0.311 37.834 38.000 0.242 0.000 1.419 218 I HN 0.331 nan 8.210 nan 0.000 0.523 219 V N 6.879 126.986 119.914 0.322 0.000 2.581 219 V HA 0.662 4.784 4.120 0.004 0.000 0.303 219 V C -2.224 174.075 176.094 0.340 0.000 1.041 219 V CA -2.024 60.455 62.300 0.297 0.000 0.907 219 V CB 1.389 33.303 31.823 0.153 0.000 0.994 219 V HN 0.546 nan 8.190 nan 0.000 0.442 220 P HA 0.078 nan 4.420 nan 0.000 0.266 220 P C -0.405 176.997 177.300 0.170 0.000 1.193 220 P CA -0.053 63.206 63.100 0.265 0.000 0.770 220 P CB 0.517 32.206 31.700 -0.018 0.000 0.836 221 R N 1.363 121.966 120.500 0.172 0.000 2.442 221 R HA 0.334 4.676 4.340 0.004 0.000 0.291 221 R C 0.816 177.156 176.300 0.068 0.000 1.069 221 R CA -0.140 56.023 56.100 0.105 0.000 1.022 221 R CB 0.586 30.942 30.300 0.093 0.000 0.976 221 R HN 0.614 nan 8.270 nan 0.000 0.443 222 A N 0.000 122.849 122.820 0.048 0.000 2.254 222 A HA 0.000 4.322 4.320 0.004 0.000 0.244 222 A CA 0.000 52.054 52.037 0.029 0.000 0.836 222 A CB 0.000 19.014 19.000 0.023 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486