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 3ncc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPPGKPEIF KcRSPNKETF TcWWRPGTDG GLPTNYSLTY HREGETLMHE DATA SEQUENCE cPDYITGGPN ScHFGKQYTS MWRTYIMMVN ATNQMGSSFS DELYVDVTYI DATA SEQUENCE VQPDPPLELA VEVKQPEDRK PYLWIKWSPP TLIDLKTGWF TLLYEIRLKP DATA SEQUENCE EKAAEWEIHF AGQQTEFKIL SLHPGQKYLV QVRCKPDAGY WSAWSPATFI DATA SEQUENCE QIPSDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 3.878 125.094 121.223 -0.012 0.000 2.371 2 L HA 0.490 4.831 4.340 0.001 0.000 0.272 2 L C -2.071 174.786 176.870 -0.022 0.000 1.124 2 L CA -1.390 53.443 54.840 -0.012 0.000 0.816 2 L CB 0.193 42.248 42.059 -0.007 0.000 1.129 2 L HN 0.152 nan 8.230 nan 0.000 0.448 3 P HA 0.274 nan 4.420 nan 0.000 0.276 3 P C -2.771 174.507 177.300 -0.038 0.000 1.261 3 P CA -1.772 61.305 63.100 -0.038 0.000 0.800 3 P CB -0.060 31.621 31.700 -0.032 0.000 1.066 4 P HA 0.110 nan 4.420 nan 0.000 0.269 4 P C 0.562 177.853 177.300 -0.015 0.000 1.215 4 P CA 0.364 63.434 63.100 -0.051 0.000 0.780 4 P CB 0.044 31.681 31.700 -0.106 0.000 0.898 5 G N 1.588 110.397 108.800 0.015 0.000 2.667 5 G HA2 0.098 4.059 3.960 0.001 0.000 0.250 5 G HA3 0.098 4.059 3.960 0.001 0.000 0.250 5 G C -0.447 174.485 174.900 0.054 0.000 1.212 5 G CA -0.479 44.644 45.100 0.038 0.000 0.874 5 G HN 0.477 nan 8.290 nan 0.000 0.561 6 K N 1.878 122.318 120.400 0.067 0.000 2.351 6 K HA 0.161 4.482 4.320 0.001 0.000 0.287 6 K C -1.817 174.855 176.600 0.119 0.000 1.068 6 K CA -1.068 55.270 56.287 0.086 0.000 0.998 6 K CB 0.490 33.044 32.500 0.090 0.000 0.968 6 K HN 0.200 nan 8.250 nan 0.000 0.464 7 P HA 0.095 nan 4.420 nan 0.000 0.274 7 P C -1.162 176.257 177.300 0.199 0.000 1.256 7 P CA -0.268 62.953 63.100 0.201 0.000 0.795 7 P CB 0.827 32.657 31.700 0.216 0.000 1.038 8 E N 0.467 120.831 120.200 0.274 0.000 2.241 8 E HA 0.336 4.686 4.350 0.001 0.000 0.263 8 E C -0.602 176.244 176.600 0.410 0.000 0.882 8 E CA -0.707 55.866 56.400 0.289 0.000 0.769 8 E CB 1.238 31.094 29.700 0.260 0.000 1.185 8 E HN 0.338 nan 8.360 nan 0.000 0.415 9 I N 6.607 127.370 120.570 0.321 0.000 2.406 9 I HA 0.043 4.213 4.170 0.001 0.000 0.293 9 I C 0.644 176.913 176.117 0.253 0.000 1.101 9 I CA 0.193 61.668 61.300 0.291 0.000 1.334 9 I CB -0.245 37.873 38.000 0.197 0.000 1.421 9 I HN 0.552 nan 8.210 nan 0.000 0.513 10 F N 4.383 124.459 119.950 0.211 0.000 2.706 10 F HA 0.466 4.992 4.527 -0.000 0.000 0.308 10 F C 0.384 176.273 175.800 0.148 0.000 1.095 10 F CA -0.601 57.491 58.000 0.152 0.000 1.244 10 F CB 0.223 39.295 39.000 0.120 0.000 1.063 10 F HN 0.244 nan 8.300 nan 0.000 0.582 11 K N 0.682 120.870 120.400 -0.353 0.000 2.557 11 K HA 0.585 4.906 4.320 0.001 0.000 0.257 11 K C -2.050 174.584 176.600 0.056 0.000 0.933 11 K CA -0.424 55.785 56.287 -0.130 0.000 0.820 11 K CB 1.819 34.176 32.500 -0.238 0.000 1.330 11 K HN 0.180 nan 8.250 nan 0.000 0.432 12 c N 2.407 121.071 118.600 0.107 0.000 2.707 12 c HA 0.763 5.333 4.570 0.001 0.000 0.313 12 c C -1.021 173.182 174.090 0.189 0.000 1.209 12 c CA -0.727 55.684 56.329 0.137 0.000 1.635 12 c CB 1.587 44.143 42.510 0.076 0.000 2.206 12 c HN 1.023 nan 8.230 nan 0.000 0.485 13 R N 0.947 121.597 120.500 0.249 0.000 2.643 13 R HA 0.635 4.975 4.340 0.001 0.000 0.269 13 R C -1.564 174.860 176.300 0.206 0.000 1.037 13 R CA 0.001 56.228 56.100 0.212 0.000 0.894 13 R CB 1.786 32.245 30.300 0.265 0.000 1.238 13 R HN 0.728 nan 8.270 nan 0.000 0.459 14 S N 3.232 119.016 115.700 0.140 0.000 2.478 14 S HA 0.465 4.936 4.470 0.001 0.000 0.312 14 S C -1.933 172.753 174.600 0.144 0.000 1.094 14 S CA -1.914 56.374 58.200 0.145 0.000 1.081 14 S CB 1.737 64.967 63.200 0.049 0.000 1.007 14 S HN 0.619 nan 8.310 nan 0.000 0.475 15 P HA 0.080 nan 4.420 nan 0.000 0.227 15 P C 0.103 177.433 177.300 0.050 0.000 1.161 15 P CA 0.826 63.981 63.100 0.091 0.000 0.788 15 P CB -0.067 31.677 31.700 0.072 0.000 0.822 16 N N -1.679 117.091 118.700 0.116 0.000 2.162 16 N HA 0.031 4.772 4.740 0.001 0.000 0.232 16 N C 0.038 175.792 175.510 0.406 0.000 1.361 16 N CA -0.316 52.797 53.050 0.105 0.000 0.786 16 N CB -0.498 37.972 38.487 -0.027 0.000 1.290 16 N HN -0.125 nan 8.380 nan 0.000 0.505 17 K N -0.070 120.524 120.400 0.323 0.000 3.193 17 K HA -0.238 4.082 4.320 0.001 0.000 0.294 17 K C -0.067 176.766 176.600 0.388 0.000 1.185 17 K CA 1.634 58.076 56.287 0.257 0.000 0.866 17 K CB -1.248 31.317 32.500 0.108 0.000 1.227 17 K HN 0.551 nan 8.250 nan 0.000 0.467 18 E N -0.359 120.004 120.200 0.273 0.000 2.453 18 E HA 0.011 4.362 4.350 0.001 0.000 0.211 18 E C 0.579 177.255 176.600 0.128 0.000 0.897 18 E CA 0.912 57.411 56.400 0.165 0.000 1.063 18 E CB 0.980 30.742 29.700 0.103 0.000 1.080 18 E HN 0.482 nan 8.360 nan 0.000 0.512 19 T N -1.120 113.527 114.554 0.155 0.000 2.841 19 T HA 0.648 4.998 4.350 0.001 0.000 0.296 19 T C -0.851 173.993 174.700 0.240 0.000 1.166 19 T CA -0.988 61.196 62.100 0.140 0.000 1.007 19 T CB 1.699 70.639 68.868 0.120 0.000 1.253 19 T HN 0.123 nan 8.240 nan 0.000 0.511 20 F N -1.673 118.200 119.950 -0.129 0.000 2.741 20 F HA 0.838 5.365 4.527 0.001 0.000 0.313 20 F C -1.427 174.309 175.800 -0.106 0.000 1.153 20 F CA -1.062 56.865 58.000 -0.121 0.000 0.931 20 F CB 1.470 40.328 39.000 -0.236 0.000 1.335 20 F HN 0.730 nan 8.300 nan 0.000 0.460 21 T N 0.872 115.339 114.554 -0.146 0.000 2.916 21 T HA 0.584 4.934 4.350 0.001 0.000 0.305 21 T C -1.527 172.744 174.700 -0.715 0.000 1.119 21 T CA -0.519 61.270 62.100 -0.519 0.000 1.008 21 T CB 1.578 70.072 68.868 -0.624 0.000 1.129 21 T HN 0.879 nan 8.240 nan 0.000 0.480 22 c N 2.125 120.256 118.600 -0.781 0.000 2.614 22 c HA 0.755 5.325 4.570 0.001 0.000 0.320 22 c C -0.944 172.614 174.090 -0.887 0.000 1.200 22 c CA -0.893 55.085 56.329 -0.585 0.000 1.700 22 c CB 1.225 43.659 42.510 -0.127 0.000 2.275 22 c HN 0.776 nan 8.230 nan 0.000 0.492 23 W N 1.860 122.980 121.300 -0.299 0.000 2.785 23 W HA 0.492 5.152 4.660 0.000 0.000 0.333 23 W C -0.845 175.439 176.519 -0.391 0.000 1.062 23 W CA -0.447 56.600 57.345 -0.498 0.000 1.233 23 W CB 1.500 30.550 29.460 -0.683 0.000 1.413 23 W HN 0.977 nan 8.180 nan 0.000 0.489 24 W N 2.339 123.663 121.300 0.040 0.000 2.850 24 W HA 0.812 5.475 4.660 0.005 0.000 0.349 24 W C -0.847 175.887 176.519 0.358 0.000 1.133 24 W CA -1.692 55.757 57.345 0.173 0.000 1.117 24 W CB 0.605 30.081 29.460 0.026 0.000 1.442 24 W HN 0.372 nan 8.180 nan 0.000 0.575 25 R N 0.375 121.256 120.500 0.635 0.000 2.686 25 R HA 0.701 5.042 4.340 0.001 0.000 0.283 25 R C -2.922 173.599 176.300 0.368 0.000 0.978 25 R CA -2.136 54.181 56.100 0.363 0.000 0.897 25 R CB 1.609 31.987 30.300 0.130 0.000 1.192 25 R HN 0.128 nan 8.270 nan 0.000 0.457 26 P HA 0.090 nan 4.420 nan 0.000 0.271 26 P C -0.018 177.411 177.300 0.215 0.000 1.218 26 P CA -0.004 63.304 63.100 0.347 0.000 0.780 26 P CB 0.790 32.672 31.700 0.304 0.000 0.901 27 G N 1.761 110.671 108.800 0.184 0.000 2.544 27 G HA2 0.363 4.324 3.960 0.001 0.000 0.242 27 G HA3 0.363 4.324 3.960 0.001 0.000 0.242 27 G C -0.153 174.799 174.900 0.087 0.000 1.247 27 G CA -0.219 44.952 45.100 0.119 0.000 0.840 27 G HN 0.504 nan 8.290 nan 0.000 0.578 28 T N -0.762 113.829 114.554 0.062 0.000 2.874 28 T HA 0.411 4.762 4.350 0.001 0.000 0.281 28 T C -0.308 174.415 174.700 0.038 0.000 0.994 28 T CA -0.128 61.999 62.100 0.044 0.000 1.015 28 T CB 1.052 69.938 68.868 0.029 0.000 1.028 28 T HN 0.542 nan 8.240 nan 0.000 0.523 29 D N -0.402 120.015 120.400 0.029 0.000 2.746 29 D HA 0.054 4.694 4.640 0.001 0.000 0.241 29 D C 0.257 176.572 176.300 0.025 0.000 1.140 29 D CA 1.660 55.675 54.000 0.024 0.000 0.707 29 D CB -1.388 39.426 40.800 0.022 0.000 1.034 29 D HN 1.085 nan 8.370 nan 0.000 0.423 30 G N -1.656 107.158 108.800 0.023 0.000 2.682 30 G HA2 0.716 4.677 3.960 0.001 0.000 0.303 30 G HA3 0.716 4.677 3.960 0.001 0.000 0.303 30 G C 0.215 175.120 174.900 0.007 0.000 1.341 30 G CA -0.259 44.850 45.100 0.015 0.000 0.784 30 G HN 0.438 nan 8.290 nan 0.000 0.497 31 G N -1.269 107.527 108.800 -0.006 0.000 2.634 31 G HA2 0.503 4.464 3.960 0.001 0.000 0.255 31 G HA3 0.503 4.464 3.960 0.001 0.000 0.255 31 G C -0.193 174.696 174.900 -0.019 0.000 1.205 31 G CA -0.380 44.711 45.100 -0.015 0.000 0.884 31 G HN 0.788 nan 8.290 nan 0.000 0.549 32 L N 1.476 122.686 121.223 -0.021 0.000 2.416 32 L HA 0.367 4.708 4.340 0.001 0.000 0.272 32 L C -1.827 175.000 176.870 -0.072 0.000 1.161 32 L CA -0.969 53.856 54.840 -0.024 0.000 0.845 32 L CB 1.025 43.075 42.059 -0.015 0.000 1.119 32 L HN 0.251 nan 8.230 nan 0.000 0.464 33 P HA 0.370 nan 4.420 nan 0.000 0.290 33 P C -0.393 176.779 177.300 -0.212 0.000 1.275 33 P CA -0.505 62.440 63.100 -0.257 0.000 0.841 33 P CB 1.299 32.662 31.700 -0.561 0.000 1.042 34 T N -2.371 112.056 114.554 -0.211 0.000 2.985 34 T HA 0.252 4.602 4.350 0.001 0.000 0.254 34 T C 0.332 174.943 174.700 -0.149 0.000 1.021 34 T CA 0.119 62.137 62.100 -0.137 0.000 0.957 34 T CB -0.381 68.429 68.868 -0.096 0.000 1.047 34 T HN 0.376 nan 8.240 nan 0.000 0.511 35 N N -0.393 118.162 118.700 -0.242 0.000 2.331 35 N HA 0.545 5.286 4.740 0.001 0.000 0.280 35 N C -2.271 173.027 175.510 -0.353 0.000 1.155 35 N CA -0.721 52.202 53.050 -0.213 0.000 0.822 35 N CB 1.710 40.107 38.487 -0.150 0.000 1.619 35 N HN 0.145 nan 8.380 nan 0.000 0.476 36 Y N 0.068 120.294 120.300 -0.123 0.000 2.485 36 Y HA 0.637 5.191 4.550 0.006 0.000 0.345 36 Y C -0.206 175.545 175.900 -0.249 0.000 0.998 36 Y CA -0.683 57.301 58.100 -0.192 0.000 1.059 36 Y CB 2.452 40.846 38.460 -0.109 0.000 1.234 36 Y HN 0.368 nan 8.280 nan 0.000 0.461 37 S N 3.269 118.931 115.700 -0.065 0.000 2.672 37 S HA 0.573 5.044 4.470 0.001 0.000 0.291 37 S C -1.751 172.839 174.600 -0.017 0.000 1.145 37 S CA -0.613 57.591 58.200 0.007 0.000 1.013 37 S CB 0.514 63.718 63.200 0.007 0.000 1.017 37 S HN 0.658 nan 8.310 nan 0.000 0.487 38 L N 5.713 126.995 121.223 0.098 0.000 2.296 38 L HA 0.830 5.171 4.340 0.001 0.000 0.286 38 L C -0.311 176.654 176.870 0.159 0.000 1.023 38 L CA -0.012 54.842 54.840 0.024 0.000 0.812 38 L CB 1.621 43.661 42.059 -0.031 0.000 1.223 38 L HN 0.806 nan 8.230 nan 0.000 0.421 39 T N 0.864 115.535 114.554 0.195 0.000 2.906 39 T HA 0.721 5.071 4.350 0.001 0.000 0.295 39 T C -0.912 173.984 174.700 0.327 0.000 1.075 39 T CA -0.614 61.619 62.100 0.221 0.000 1.005 39 T CB 1.752 70.703 68.868 0.137 0.000 1.136 39 T HN 0.621 nan 8.240 nan 0.000 0.498 40 Y N -1.265 119.149 120.300 0.190 0.000 2.670 40 Y HA 0.813 5.363 4.550 0.001 0.000 0.334 40 Y C -0.795 175.258 175.900 0.254 0.000 1.185 40 Y CA -1.542 56.659 58.100 0.169 0.000 1.053 40 Y CB 0.674 39.266 38.460 0.220 0.000 1.298 40 Y HN 1.179 nan 8.280 nan 0.000 0.459 41 H N -1.169 118.012 119.070 0.185 0.000 2.907 41 H HA 0.897 5.454 4.556 0.000 0.000 0.361 41 H C -1.295 174.153 175.328 0.201 0.000 1.194 41 H CA -1.559 54.565 56.048 0.127 0.000 1.152 41 H CB 1.761 31.533 29.762 0.017 0.000 1.867 41 H HN 0.787 nan 8.280 nan 0.000 0.561 42 R N 0.097 120.697 120.500 0.167 0.000 2.787 42 R HA 0.248 4.589 4.340 0.001 0.000 0.271 42 R C -0.627 175.713 176.300 0.066 0.000 0.993 42 R CA -1.158 54.921 56.100 -0.035 0.000 0.993 42 R CB 1.360 31.534 30.300 -0.212 0.000 1.155 42 R HN 0.860 nan 8.270 nan 0.000 0.486 43 E N 1.132 121.338 120.200 0.010 0.000 2.529 43 E HA -0.014 4.336 4.350 0.001 0.000 0.259 43 E C 0.304 176.942 176.600 0.064 0.000 0.966 43 E CA 0.824 57.266 56.400 0.069 0.000 0.937 43 E CB 0.149 29.884 29.700 0.058 0.000 0.923 43 E HN 0.843 nan 8.360 nan 0.000 0.468 44 G N 3.473 112.322 108.800 0.080 0.000 2.160 44 G HA2 -0.288 3.673 3.960 0.001 0.000 0.244 44 G HA3 -0.288 3.673 3.960 0.001 0.000 0.244 44 G C 0.401 175.333 174.900 0.054 0.000 1.022 44 G CA 0.452 45.586 45.100 0.057 0.000 0.741 44 G HN 0.691 nan 8.290 nan 0.000 0.508 45 E N -2.069 118.174 120.200 0.072 0.000 2.475 45 E HA 0.121 4.472 4.350 0.001 0.000 0.205 45 E C 2.047 178.653 176.600 0.010 0.000 0.822 45 E CA 1.366 57.801 56.400 0.057 0.000 1.240 45 E CB 0.503 30.260 29.700 0.096 0.000 1.222 45 E HN 1.087 nan 8.360 nan 0.000 0.581 46 T N -0.517 114.021 114.554 -0.027 0.000 12.493 46 T HA -0.286 4.065 4.350 0.001 0.000 0.412 46 T C 0.311 174.917 174.700 -0.158 0.000 1.492 46 T CA 1.099 63.122 62.100 -0.129 0.000 2.445 46 T CB -1.562 67.250 68.868 -0.093 0.000 2.784 46 T HN 0.108 nan 8.240 nan 0.000 0.755 47 L N 3.247 124.403 121.223 -0.111 0.000 2.628 47 L HA 0.503 4.843 4.340 0.001 0.000 0.274 47 L C 0.690 177.375 176.870 -0.308 0.000 1.209 47 L CA 0.711 55.435 54.840 -0.192 0.000 0.930 47 L CB 0.234 42.194 42.059 -0.165 0.000 1.183 47 L HN 0.744 nan 8.230 nan 0.000 0.492 48 M N 5.625 125.018 119.600 -0.346 0.000 2.318 48 M HA 0.384 4.865 4.480 0.001 0.000 0.347 48 M C -1.128 174.856 176.300 -0.526 0.000 1.175 48 M CA -0.181 54.936 55.300 -0.304 0.000 1.075 48 M CB 0.760 33.269 32.600 -0.151 0.000 1.614 48 M HN 0.576 nan 8.290 nan 0.000 0.456 49 H N 1.822 120.685 119.070 -0.346 0.000 2.771 49 H HA 0.376 4.933 4.556 0.001 0.000 0.367 49 H C -1.457 173.691 175.328 -0.301 0.000 1.172 49 H CA -0.765 55.046 56.048 -0.394 0.000 1.186 49 H CB 1.800 31.156 29.762 -0.676 0.000 1.790 49 H HN 0.727 nan 8.280 nan 0.000 0.556 50 E N 0.583 120.794 120.200 0.017 0.000 2.231 50 E HA 0.157 4.507 4.350 0.001 0.000 0.277 50 E C -0.353 176.279 176.600 0.053 0.000 0.999 50 E CA -0.608 55.825 56.400 0.054 0.000 0.827 50 E CB 1.548 31.282 29.700 0.056 0.000 1.101 50 E HN 0.522 nan 8.360 nan 0.000 0.393 51 c N 6.582 125.169 118.600 -0.022 0.000 2.067 51 c HA -0.036 4.535 4.570 0.001 0.000 0.397 51 c C -1.181 172.538 174.090 -0.618 0.000 1.545 51 c CA -0.839 55.194 56.329 -0.494 0.000 1.460 51 c CB -0.044 41.889 42.510 -0.961 0.000 2.591 51 c HN 0.642 nan 8.230 nan 0.000 0.585 52 P HA 0.160 nan 4.420 nan 0.000 0.255 52 P C -0.356 176.629 177.300 -0.525 0.000 1.248 52 P CA 1.025 63.703 63.100 -0.704 0.000 0.807 52 P CB 0.133 31.062 31.700 -1.285 0.000 1.150 53 D N -0.943 119.094 120.400 -0.606 0.000 2.300 53 D HA 0.071 4.712 4.640 0.001 0.000 0.218 53 D C -0.499 175.584 176.300 -0.362 0.000 1.326 53 D CA -0.472 53.317 54.000 -0.351 0.000 0.942 53 D CB -0.110 40.554 40.800 -0.227 0.000 1.495 53 D HN -0.168 nan 8.370 nan 0.000 0.545 54 Y N 2.289 122.520 120.300 -0.116 0.000 2.500 54 Y HA 0.098 4.650 4.550 0.002 0.000 0.270 54 Y C 1.899 177.752 175.900 -0.078 0.000 1.134 54 Y CA -0.108 57.949 58.100 -0.073 0.000 1.293 54 Y CB 0.509 38.971 38.460 0.004 0.000 1.063 54 Y HN 0.416 nan 8.280 nan 0.000 0.534 55 I N -0.768 119.837 120.570 0.059 0.000 2.260 55 I HA -0.158 4.012 4.170 0.001 0.000 0.237 55 I C 2.165 178.254 176.117 -0.046 0.000 1.075 55 I CA 1.145 62.453 61.300 0.012 0.000 1.376 55 I CB -1.565 36.438 38.000 0.004 0.000 1.107 55 I HN 0.044 nan 8.210 nan 0.000 0.420 56 T N 1.235 115.730 114.554 -0.099 0.000 2.721 56 T HA -0.167 4.183 4.350 0.001 0.000 0.268 56 T C 1.613 176.204 174.700 -0.181 0.000 1.038 56 T CA 1.736 63.724 62.100 -0.186 0.000 1.145 56 T CB -0.672 67.966 68.868 -0.382 0.000 0.858 56 T HN 0.557 nan 8.240 nan 0.000 0.459 57 G N -0.068 108.640 108.800 -0.152 0.000 3.284 57 G HA2 0.478 4.438 3.960 0.001 0.000 0.236 57 G HA3 0.478 4.438 3.960 0.001 0.000 0.236 57 G C 0.744 175.674 174.900 0.051 0.000 1.158 57 G CA 0.229 45.293 45.100 -0.060 0.000 0.774 57 G HN 0.826 nan 8.290 nan 0.000 0.545 58 G N 0.340 109.135 108.800 -0.009 0.000 2.593 58 G HA2 -0.160 3.800 3.960 0.001 0.000 0.237 58 G HA3 -0.160 3.800 3.960 0.001 0.000 0.237 58 G C -2.591 172.296 174.900 -0.022 0.000 1.312 58 G CA -0.587 44.518 45.100 0.008 0.000 0.896 58 G HN 0.264 nan 8.290 nan 0.000 0.574 59 P HA 0.192 nan 4.420 nan 0.000 0.261 59 P C 0.274 177.448 177.300 -0.209 0.000 1.173 59 P CA 0.832 63.892 63.100 -0.068 0.000 0.760 59 P CB 0.035 31.715 31.700 -0.033 0.000 0.783 60 N N -0.199 118.253 118.700 -0.413 0.000 2.725 60 N HA -0.159 4.582 4.740 0.001 0.000 0.251 60 N C -0.517 173.968 175.510 -1.709 0.000 1.031 60 N CA 1.395 53.723 53.050 -1.203 0.000 0.720 60 N CB -1.515 36.374 38.487 -0.996 0.000 0.930 60 N HN 0.580 nan 8.380 nan 0.000 0.543 61 S N -1.975 113.014 115.700 -1.185 0.000 2.564 61 S HA 0.724 5.195 4.470 0.001 0.000 0.274 61 S C -0.595 173.749 174.600 -0.427 0.000 1.124 61 S CA -0.713 56.985 58.200 -0.836 0.000 0.869 61 S CB 2.834 65.709 63.200 -0.542 0.000 1.105 61 S HN 0.399 nan 8.310 nan 0.000 0.472 62 c N 2.599 120.939 118.600 -0.434 0.000 2.431 62 c HA 0.775 5.345 4.570 0.001 0.000 0.321 62 c C -0.934 172.757 174.090 -0.665 0.000 1.202 62 c CA -0.281 55.759 56.329 -0.482 0.000 1.398 62 c CB 0.053 42.309 42.510 -0.424 0.000 2.047 62 c HN 1.140 nan 8.230 nan 0.000 0.465 63 H N 3.833 122.432 119.070 -0.785 0.000 2.481 63 H HA 0.651 5.208 4.556 0.001 0.000 0.333 63 H C -1.423 173.414 175.328 -0.819 0.000 1.066 63 H CA -0.501 55.151 56.048 -0.660 0.000 1.209 63 H CB 0.539 30.058 29.762 -0.405 0.000 1.445 63 H HN 0.557 nan 8.280 nan 0.000 0.488 64 F N 4.338 123.528 119.950 -1.268 0.000 2.332 64 F HA 0.384 4.912 4.527 0.000 0.000 0.368 64 F C 1.254 176.570 175.800 -0.807 0.000 1.110 64 F CA -0.287 57.128 58.000 -0.975 0.000 1.087 64 F CB 1.116 39.414 39.000 -1.170 0.000 1.235 64 F HN 0.728 nan 8.300 nan 0.000 0.470 65 G N 2.626 111.226 108.800 -0.334 0.000 2.647 65 G HA2 0.052 4.012 3.960 0.001 0.000 0.271 65 G HA3 0.052 4.012 3.960 0.001 0.000 0.271 65 G C 0.937 175.880 174.900 0.071 0.000 1.300 65 G CA -0.506 44.561 45.100 -0.055 0.000 0.997 65 G HN 0.667 nan 8.290 nan 0.000 0.533 66 K N -0.562 119.871 120.400 0.055 0.000 2.152 66 K HA -0.157 4.164 4.320 0.001 0.000 0.206 66 K C 2.534 179.117 176.600 -0.028 0.000 1.048 66 K CA 1.724 58.021 56.287 0.017 0.000 0.933 66 K CB -0.032 32.462 32.500 -0.010 0.000 0.721 66 K HN 0.704 nan 8.250 nan 0.000 0.447 67 Q N -0.573 119.169 119.800 -0.096 0.000 2.451 67 Q HA -0.090 4.250 4.340 0.001 0.000 0.206 67 Q C 0.392 176.110 176.000 -0.471 0.000 0.947 67 Q CA 1.001 56.625 55.803 -0.298 0.000 0.937 67 Q CB 0.256 28.763 28.738 -0.386 0.000 1.025 67 Q HN 0.394 nan 8.270 nan 0.000 0.511 68 Y N -0.115 120.217 120.300 0.052 0.000 2.500 68 Y HA 0.355 4.907 4.550 0.002 0.000 0.246 68 Y C -0.036 175.991 175.900 0.212 0.000 1.146 68 Y CA -0.343 57.835 58.100 0.130 0.000 1.230 68 Y CB 1.389 39.942 38.460 0.156 0.000 1.214 68 Y HN -0.080 nan 8.280 nan 0.000 0.526 69 T N 1.336 116.040 114.554 0.250 0.000 2.779 69 T HA 0.589 4.940 4.350 0.001 0.000 0.280 69 T C -0.331 174.465 174.700 0.159 0.000 0.987 69 T CA -0.642 61.625 62.100 0.278 0.000 0.966 69 T CB 1.210 70.220 68.868 0.236 0.000 0.933 69 T HN 0.176 nan 8.240 nan 0.000 0.442 70 S N 3.193 118.990 115.700 0.163 0.000 2.556 70 S HA 0.728 5.199 4.470 0.001 0.000 0.271 70 S C -0.798 173.748 174.600 -0.090 0.000 1.135 70 S CA -1.173 57.046 58.200 0.032 0.000 0.858 70 S CB 1.369 64.597 63.200 0.047 0.000 1.114 70 S HN 0.418 nan 8.310 nan 0.000 0.468 71 M N 1.442 120.874 119.600 -0.281 0.000 2.368 71 M HA 0.327 4.808 4.480 0.001 0.000 0.311 71 M C -0.206 175.840 176.300 -0.424 0.000 1.168 71 M CA 0.073 54.942 55.300 -0.717 0.000 1.044 71 M CB -0.166 31.477 32.600 -1.595 0.000 1.506 71 M HN 0.997 nan 8.290 nan 0.000 0.475 72 W N 0.158 121.388 121.300 -0.117 0.000 4.706 72 W HA -0.222 4.439 4.660 0.001 0.000 0.366 72 W C -0.012 176.474 176.519 -0.054 0.000 1.382 72 W CA 0.349 57.641 57.345 -0.089 0.000 0.832 72 W CB -1.766 27.662 29.460 -0.053 0.000 2.504 72 W HN 0.769 nan 8.180 nan 0.000 1.403 73 R N 0.103 120.624 120.500 0.036 0.000 2.659 73 R HA 0.279 4.619 4.340 0.001 0.000 0.290 73 R C 0.248 176.495 176.300 -0.090 0.000 1.253 73 R CA -0.252 55.836 56.100 -0.020 0.000 1.010 73 R CB 0.913 31.175 30.300 -0.063 0.000 1.236 73 R HN -0.157 nan 8.270 nan 0.000 0.413 74 T N 3.851 118.393 114.554 -0.020 0.000 2.928 74 T HA 0.091 4.442 4.350 0.001 0.000 0.305 74 T C -0.560 174.091 174.700 -0.081 0.000 1.035 74 T CA 0.653 62.776 62.100 0.037 0.000 1.145 74 T CB 0.154 69.102 68.868 0.132 0.000 0.963 74 T HN 0.227 nan 8.240 nan 0.000 0.545 75 Y N 1.799 122.052 120.300 -0.078 0.000 2.341 75 Y HA 0.502 5.052 4.550 0.000 0.000 0.337 75 Y C 0.122 175.925 175.900 -0.161 0.000 1.014 75 Y CA -1.228 56.814 58.100 -0.096 0.000 1.111 75 Y CB 0.811 39.164 38.460 -0.178 0.000 1.194 75 Y HN 0.438 nan 8.280 nan 0.000 0.462 76 I N 5.625 126.107 120.570 -0.146 0.000 2.328 76 I HA 0.420 4.591 4.170 0.001 0.000 0.287 76 I C -0.274 175.711 176.117 -0.220 0.000 1.012 76 I CA -0.339 60.703 61.300 -0.430 0.000 1.195 76 I CB 0.535 38.107 38.000 -0.713 0.000 1.350 76 I HN 0.534 nan 8.210 nan 0.000 0.464 77 M N 5.724 125.250 119.600 -0.124 0.000 2.619 77 M HA 0.810 5.290 4.480 0.001 0.000 0.297 77 M C -1.450 174.878 176.300 0.047 0.000 1.229 77 M CA -0.716 54.621 55.300 0.062 0.000 0.860 77 M CB 3.058 35.739 32.600 0.135 0.000 1.741 77 M HN 0.562 nan 8.290 nan 0.000 0.462 78 M N 2.631 122.296 119.600 0.109 0.000 2.413 78 M HA 0.641 5.121 4.480 0.001 0.000 0.287 78 M C -2.349 174.004 176.300 0.090 0.000 1.186 78 M CA -0.788 54.580 55.300 0.114 0.000 0.927 78 M CB 2.780 35.464 32.600 0.140 0.000 1.715 78 M HN 0.759 nan 8.290 nan 0.000 0.478 79 V N 4.406 124.333 119.914 0.021 0.000 2.495 79 V HA 0.671 4.791 4.120 0.001 0.000 0.298 79 V C -1.312 174.719 176.094 -0.104 0.000 1.031 79 V CA -0.389 61.809 62.300 -0.170 0.000 0.871 79 V CB 2.010 33.471 31.823 -0.604 0.000 0.988 79 V HN 0.997 nan 8.190 nan 0.000 0.432 80 N N 5.590 124.171 118.700 -0.198 0.000 2.361 80 N HA 0.764 5.505 4.740 0.001 0.000 0.302 80 N C -0.733 174.598 175.510 -0.297 0.000 1.074 80 N CA -0.241 52.541 53.050 -0.446 0.000 0.850 80 N CB 2.135 39.979 38.487 -1.072 0.000 1.228 80 N HN 0.801 nan 8.380 nan 0.000 0.491 81 A N 1.028 123.665 122.820 -0.305 0.000 2.304 81 A HA 0.717 5.038 4.320 0.001 0.000 0.323 81 A C -0.182 177.190 177.584 -0.353 0.000 1.195 81 A CA -0.487 51.334 52.037 -0.359 0.000 0.826 81 A CB 0.202 19.048 19.000 -0.256 0.000 1.184 81 A HN 0.918 nan 8.150 nan 0.000 0.496 82 T N 0.244 114.584 114.554 -0.357 0.000 2.893 82 T HA 0.724 5.074 4.350 0.001 0.000 0.293 82 T C -0.604 173.967 174.700 -0.214 0.000 1.027 82 T CA -0.810 61.139 62.100 -0.252 0.000 0.988 82 T CB 1.525 70.269 68.868 -0.208 0.000 1.043 82 T HN 0.886 nan 8.240 nan 0.000 0.461 83 N N 0.676 119.285 118.700 -0.151 0.000 3.229 83 N HA 0.237 4.978 4.740 0.001 0.000 0.315 83 N C 1.063 176.524 175.510 -0.082 0.000 1.520 83 N CA -0.913 52.070 53.050 -0.113 0.000 0.769 83 N CB 0.697 39.125 38.487 -0.098 0.000 1.766 83 N HN 0.723 nan 8.380 nan 0.000 0.618 84 Q N -0.927 118.836 119.800 -0.062 0.000 2.291 84 Q HA -0.065 4.276 4.340 0.001 0.000 0.206 84 Q C 0.164 176.140 176.000 -0.040 0.000 0.976 84 Q CA 1.194 56.969 55.803 -0.046 0.000 0.875 84 Q CB -0.190 28.526 28.738 -0.036 0.000 0.927 84 Q HN 0.559 nan 8.270 nan 0.000 0.450 85 M N 0.088 119.663 119.600 -0.042 0.000 2.495 85 M HA 0.301 4.782 4.480 0.001 0.000 0.237 85 M C 0.863 177.143 176.300 -0.033 0.000 1.131 85 M CA 0.923 56.204 55.300 -0.033 0.000 1.032 85 M CB 0.457 33.040 32.600 -0.029 0.000 1.513 85 M HN 0.368 nan 8.290 nan 0.000 0.488 86 G N -0.067 108.705 108.800 -0.047 0.000 2.302 86 G HA2 0.218 4.179 3.960 0.001 0.000 0.264 86 G HA3 0.218 4.179 3.960 0.001 0.000 0.264 86 G C -1.313 173.538 174.900 -0.082 0.000 1.335 86 G CA -0.216 44.855 45.100 -0.047 0.000 0.982 86 G HN 0.498 nan 8.290 nan 0.000 0.473 87 S N -1.866 113.785 115.700 -0.083 0.000 2.578 87 S HA 0.844 5.315 4.470 0.001 0.000 0.272 87 S C -1.083 173.436 174.600 -0.136 0.000 1.145 87 S CA 0.522 58.628 58.200 -0.156 0.000 0.835 87 S CB 1.516 64.593 63.200 -0.206 0.000 1.104 87 S HN 2.127 nan 8.310 nan 0.000 0.458 88 S N 0.522 116.080 115.700 -0.237 0.000 2.543 88 S HA 0.744 5.214 4.470 0.001 0.000 0.271 88 S C -1.912 172.537 174.600 -0.253 0.000 1.148 88 S CA -0.605 57.519 58.200 -0.127 0.000 0.914 88 S CB 0.569 63.740 63.200 -0.049 0.000 1.096 88 S HN 0.560 nan 8.310 nan 0.000 0.471 89 F N 2.667 122.627 119.950 0.016 0.000 2.450 89 F HA 0.473 4.996 4.527 -0.006 0.000 0.332 89 F C 1.126 176.946 175.800 0.033 0.000 1.093 89 F CA -0.469 57.541 58.000 0.017 0.000 1.003 89 F CB 1.789 40.799 39.000 0.017 0.000 1.151 89 F HN 0.594 nan 8.300 nan 0.000 0.474 90 S N 1.081 116.915 115.700 0.223 0.000 2.584 90 S HA 0.109 4.580 4.470 0.001 0.000 0.270 90 S C -0.336 174.366 174.600 0.170 0.000 1.346 90 S CA -1.162 57.141 58.200 0.172 0.000 1.018 90 S CB 0.445 63.725 63.200 0.133 0.000 0.899 90 S HN 0.501 nan 8.310 nan 0.000 0.542 91 D N 1.535 122.019 120.400 0.140 0.000 2.478 91 D HA 0.049 4.690 4.640 0.001 0.000 0.234 91 D C 0.341 176.704 176.300 0.105 0.000 1.154 91 D CA 0.558 54.632 54.000 0.123 0.000 0.874 91 D CB 0.182 41.058 40.800 0.127 0.000 1.198 91 D HN 0.627 nan 8.370 nan 0.000 0.455 92 E N 0.350 120.597 120.200 0.079 0.000 2.384 92 E HA 0.160 4.511 4.350 0.001 0.000 0.266 92 E C -0.354 176.246 176.600 0.001 0.000 1.012 92 E CA -0.281 56.118 56.400 -0.002 0.000 0.901 92 E CB 0.802 30.460 29.700 -0.070 0.000 0.967 92 E HN 0.166 nan 8.360 nan 0.000 0.435 93 L N 4.301 125.485 121.223 -0.065 0.000 2.322 93 L HA 0.318 4.658 4.340 0.001 0.000 0.281 93 L C -1.620 175.167 176.870 -0.138 0.000 1.014 93 L CA -0.473 54.373 54.840 0.009 0.000 0.815 93 L CB 0.692 42.793 42.059 0.070 0.000 1.247 93 L HN 0.375 nan 8.230 nan 0.000 0.421 94 Y N 4.371 124.708 120.300 0.062 0.000 2.326 94 Y HA 0.619 5.169 4.550 0.001 0.000 0.337 94 Y C -0.217 175.715 175.900 0.054 0.000 1.023 94 Y CA -0.406 57.728 58.100 0.056 0.000 1.143 94 Y CB 1.596 40.088 38.460 0.053 0.000 1.183 94 Y HN 0.320 nan 8.280 nan 0.000 0.485 95 V N 3.407 123.407 119.914 0.143 0.000 2.638 95 V HA 0.306 4.427 4.120 0.001 0.000 0.306 95 V C -1.140 174.968 176.094 0.025 0.000 1.052 95 V CA -1.100 61.228 62.300 0.046 0.000 0.885 95 V CB 2.081 33.840 31.823 -0.107 0.000 0.999 95 V HN 0.617 nan 8.190 nan 0.000 0.424 96 D N 2.290 122.689 120.400 -0.003 0.000 2.344 96 D HA 0.450 5.091 4.640 0.001 0.000 0.239 96 D C 0.901 176.977 176.300 -0.373 0.000 1.064 96 D CA -0.408 53.513 54.000 -0.132 0.000 0.829 96 D CB 2.269 43.016 40.800 -0.088 0.000 1.129 96 D HN 0.219 nan 8.370 nan 0.000 0.506 97 V N 2.308 121.894 119.914 -0.546 0.000 2.453 97 V HA -0.286 3.835 4.120 0.001 0.000 0.252 97 V C 2.132 177.899 176.094 -0.545 0.000 1.068 97 V CA 2.044 63.938 62.300 -0.676 0.000 1.070 97 V CB -0.777 30.609 31.823 -0.729 0.000 0.664 97 V HN 0.710 nan 8.190 nan 0.000 0.461 98 T N -0.615 113.519 114.554 -0.700 0.000 2.721 98 T HA -0.261 4.090 4.350 0.001 0.000 0.268 98 T C 1.368 175.649 174.700 -0.697 0.000 1.038 98 T CA 2.158 63.752 62.100 -0.843 0.000 1.145 98 T CB -0.431 67.714 68.868 -1.205 0.000 0.858 98 T HN 0.689 nan 8.240 nan 0.000 0.459 99 Y N 0.621 120.844 120.300 -0.128 0.000 2.555 99 Y HA 0.441 4.992 4.550 0.000 0.000 0.259 99 Y C 1.355 177.285 175.900 0.050 0.000 1.179 99 Y CA -0.749 57.320 58.100 -0.051 0.000 1.230 99 Y CB -0.182 38.265 38.460 -0.022 0.000 1.146 99 Y HN 0.257 nan 8.280 nan 0.000 0.526 100 I N -2.526 118.082 120.570 0.062 0.000 3.736 100 I HA 0.348 4.519 4.170 0.001 0.000 0.338 100 I C -0.709 175.483 176.117 0.125 0.000 1.558 100 I CA -0.442 60.929 61.300 0.118 0.000 1.147 100 I CB 0.014 38.011 38.000 -0.005 0.000 1.275 100 I HN -0.251 nan 8.210 nan 0.000 0.454 101 V N 1.997 121.995 119.914 0.139 0.000 2.461 101 V HA 0.333 4.453 4.120 0.001 0.000 0.275 101 V C -0.033 176.188 176.094 0.212 0.000 1.047 101 V CA 0.007 62.379 62.300 0.120 0.000 0.955 101 V CB 1.104 32.943 31.823 0.025 0.000 0.988 101 V HN 0.543 nan 8.190 nan 0.000 0.471 102 Q N 6.296 126.204 119.800 0.180 0.000 2.275 102 Q HA 0.402 4.743 4.340 0.001 0.000 0.258 102 Q C -2.846 173.219 176.000 0.110 0.000 0.960 102 Q CA -1.609 54.289 55.803 0.159 0.000 0.801 102 Q CB 3.418 32.233 28.738 0.128 0.000 1.302 102 Q HN 0.464 nan 8.270 nan 0.000 0.433 103 P HA 0.149 nan 4.420 nan 0.000 0.276 103 P C -0.777 176.531 177.300 0.013 0.000 1.252 103 P CA -0.317 62.793 63.100 0.018 0.000 0.802 103 P CB 0.768 32.460 31.700 -0.014 0.000 1.035 104 D N 0.981 121.376 120.400 -0.007 0.000 2.360 104 D HA 0.145 4.785 4.640 0.001 0.000 0.242 104 D C -2.032 174.271 176.300 0.005 0.000 1.184 104 D CA -0.919 53.083 54.000 0.003 0.000 0.930 104 D CB -0.586 40.216 40.800 0.004 0.000 1.161 104 D HN 0.193 nan 8.370 nan 0.000 0.447 105 P HA 0.087 nan 4.420 nan 0.000 0.266 105 P C -2.431 174.897 177.300 0.047 0.000 1.193 105 P CA -0.686 62.421 63.100 0.012 0.000 0.770 105 P CB -0.338 31.370 31.700 0.013 0.000 0.836 106 P HA 0.141 nan 4.420 nan 0.000 0.271 106 P C -0.499 176.865 177.300 0.106 0.000 1.233 106 P CA 0.351 63.540 63.100 0.148 0.000 0.789 106 P CB 0.430 32.213 31.700 0.137 0.000 0.951 107 L N 0.651 121.958 121.223 0.141 0.000 2.319 107 L HA 0.374 4.715 4.340 0.001 0.000 0.267 107 L C 0.583 177.526 176.870 0.121 0.000 1.011 107 L CA -0.778 54.124 54.840 0.104 0.000 0.818 107 L CB 1.030 43.139 42.059 0.083 0.000 1.316 107 L HN 0.471 nan 8.230 nan 0.000 0.432 108 E N 0.663 120.916 120.200 0.088 0.000 2.513 108 E HA -0.229 4.122 4.350 0.001 0.000 0.257 108 E C -0.617 176.046 176.600 0.104 0.000 1.098 108 E CA 0.037 56.485 56.400 0.079 0.000 0.752 108 E CB -0.917 28.819 29.700 0.061 0.000 1.324 108 E HN 0.246 nan 8.360 nan 0.000 0.403 109 L N 0.641 121.931 121.223 0.112 0.000 2.534 109 L HA 0.289 4.629 4.340 0.001 0.000 0.271 109 L C 0.075 176.996 176.870 0.084 0.000 1.178 109 L CA 1.049 55.965 54.840 0.126 0.000 0.907 109 L CB 0.451 42.550 42.059 0.067 0.000 1.164 109 L HN 0.182 nan 8.230 nan 0.000 0.482 110 A N 5.018 127.882 122.820 0.074 0.000 2.386 110 A HA 0.837 5.158 4.320 0.001 0.000 0.311 110 A C -1.280 176.327 177.584 0.038 0.000 1.068 110 A CA -0.573 51.492 52.037 0.048 0.000 0.743 110 A CB 1.776 20.792 19.000 0.027 0.000 1.258 110 A HN 0.530 nan 8.150 nan 0.000 0.429 111 V N 1.441 121.392 119.914 0.062 0.000 2.789 111 V HA 0.628 4.748 4.120 0.001 0.000 0.311 111 V C -0.457 175.702 176.094 0.108 0.000 1.073 111 V CA -0.437 61.910 62.300 0.079 0.000 0.921 111 V CB 2.055 33.925 31.823 0.079 0.000 1.009 111 V HN 1.013 nan 8.190 nan 0.000 0.426 112 E N 1.580 121.872 120.200 0.153 0.000 2.366 112 E HA 0.544 4.895 4.350 0.001 0.000 0.278 112 E C -1.752 174.928 176.600 0.134 0.000 0.923 112 E CA -0.625 55.872 56.400 0.161 0.000 0.761 112 E CB 2.900 32.743 29.700 0.238 0.000 1.231 112 E HN 0.404 nan 8.360 nan 0.000 0.443 113 V N 2.950 122.910 119.914 0.077 0.000 2.465 113 V HA 0.307 4.427 4.120 0.001 0.000 0.279 113 V C -0.160 175.895 176.094 -0.065 0.000 1.045 113 V CA -0.254 62.076 62.300 0.050 0.000 0.938 113 V CB 1.118 33.004 31.823 0.104 0.000 0.986 113 V HN 0.467 nan 8.190 nan 0.000 0.467 114 K N 4.544 124.790 120.400 -0.257 0.000 2.413 114 K HA 0.502 4.823 4.320 0.001 0.000 0.257 114 K C -0.984 175.380 176.600 -0.393 0.000 0.946 114 K CA -0.519 55.494 56.287 -0.458 0.000 0.823 114 K CB 2.202 34.167 32.500 -0.892 0.000 1.109 114 K HN 0.654 nan 8.250 nan 0.000 0.427 115 Q N 3.622 123.289 119.800 -0.222 0.000 2.456 115 Q HA 0.269 4.610 4.340 0.001 0.000 0.252 115 Q C -2.112 173.810 176.000 -0.130 0.000 1.042 115 Q CA -1.706 53.995 55.803 -0.170 0.000 0.766 115 Q CB 1.344 30.015 28.738 -0.111 0.000 1.196 115 Q HN 0.412 nan 8.270 nan 0.000 0.504 116 P HA 0.225 nan 4.420 nan 0.000 0.297 116 P C -0.582 176.682 177.300 -0.061 0.000 1.307 116 P CA -0.614 62.442 63.100 -0.072 0.000 0.773 116 P CB 0.947 32.628 31.700 -0.032 0.000 1.265 117 E N -0.902 119.270 120.200 -0.047 0.000 2.289 117 E HA 0.242 4.593 4.350 0.001 0.000 0.278 117 E C 0.651 177.227 176.600 -0.040 0.000 1.032 117 E CA 0.734 57.109 56.400 -0.042 0.000 0.854 117 E CB -0.591 29.088 29.700 -0.035 0.000 1.046 117 E HN 0.696 nan 8.360 nan 0.000 0.409 118 D N -0.125 120.251 120.400 -0.041 0.000 2.913 118 D HA -0.252 4.389 4.640 0.001 0.000 0.228 118 D C 0.503 176.780 176.300 -0.038 0.000 1.180 118 D CA 1.989 55.966 54.000 -0.037 0.000 0.761 118 D CB -1.726 39.057 40.800 -0.029 0.000 1.085 118 D HN 0.687 nan 8.370 nan 0.000 0.420 119 R N 0.320 120.794 120.500 -0.043 0.000 2.628 119 R HA 0.689 5.030 4.340 0.001 0.000 0.288 119 R C 0.725 176.993 176.300 -0.053 0.000 0.980 119 R CA -0.153 55.923 56.100 -0.040 0.000 0.891 119 R CB 0.757 31.039 30.300 -0.029 0.000 1.188 119 R HN 0.937 nan 8.270 nan 0.000 0.450 120 K N 2.841 123.207 120.400 -0.057 0.000 2.579 120 K HA -0.025 4.296 4.320 0.001 0.000 0.277 120 K C -2.220 174.334 176.600 -0.076 0.000 0.985 120 K CA -0.441 55.795 56.287 -0.085 0.000 1.088 120 K CB 0.127 32.597 32.500 -0.050 0.000 0.836 120 K HN 0.529 nan 8.250 nan 0.000 0.487 121 P HA 0.268 nan 4.420 nan 0.000 0.278 121 P C -1.111 176.158 177.300 -0.051 0.000 1.258 121 P CA -0.313 62.611 63.100 -0.294 0.000 0.811 121 P CB 0.375 31.625 31.700 -0.750 0.000 1.063 122 Y N -1.588 118.720 120.300 0.014 0.000 2.609 122 Y HA 0.620 5.170 4.550 0.001 0.000 0.336 122 Y C -1.592 174.458 175.900 0.250 0.000 1.129 122 Y CA -1.755 56.440 58.100 0.159 0.000 1.040 122 Y CB 0.533 39.028 38.460 0.059 0.000 1.310 122 Y HN 0.189 nan 8.280 nan 0.000 0.460 123 L N 4.253 125.707 121.223 0.384 0.000 2.305 123 L HA 0.329 4.670 4.340 0.001 0.000 0.281 123 L C -0.946 176.233 176.870 0.516 0.000 1.085 123 L CA -0.418 54.596 54.840 0.290 0.000 0.813 123 L CB 0.580 42.717 42.059 0.132 0.000 1.157 123 L HN 0.834 nan 8.230 nan 0.000 0.436 124 W N 8.470 129.896 121.300 0.210 0.000 2.362 124 W HA 0.495 5.155 4.660 0.001 0.000 0.316 124 W C -1.621 175.007 176.519 0.181 0.000 1.024 124 W CA -0.954 56.549 57.345 0.262 0.000 1.270 124 W CB 1.155 30.770 29.460 0.259 0.000 1.273 124 W HN 0.366 nan 8.180 nan 0.000 0.424 125 I N 6.846 127.402 120.570 -0.024 0.000 2.359 125 I HA 0.370 4.540 4.170 0.001 0.000 0.294 125 I C 0.025 175.948 176.117 -0.325 0.000 0.987 125 I CA -0.669 60.616 61.300 -0.026 0.000 1.225 125 I CB 1.654 39.808 38.000 0.256 0.000 1.366 125 I HN 0.227 nan 8.210 nan 0.000 0.466 126 K N 5.534 125.795 120.400 -0.232 0.000 2.426 126 K HA 0.605 4.926 4.320 0.001 0.000 0.251 126 K C -1.564 174.994 176.600 -0.070 0.000 0.941 126 K CA -0.722 55.294 56.287 -0.451 0.000 0.808 126 K CB 3.006 35.226 32.500 -0.467 0.000 1.265 126 K HN 0.708 nan 8.250 nan 0.000 0.432 127 W N -0.812 120.342 121.300 -0.243 0.000 2.940 127 W HA 0.635 5.296 4.660 0.001 0.000 0.394 127 W C -1.328 175.089 176.519 -0.170 0.000 1.155 127 W CA -0.733 56.500 57.345 -0.186 0.000 1.165 127 W CB 0.672 30.013 29.460 -0.198 0.000 1.492 127 W HN 0.279 nan 8.180 nan 0.000 0.593 128 S N 2.001 117.820 115.700 0.198 0.000 2.569 128 S HA 0.621 5.091 4.470 0.001 0.000 0.280 128 S C -2.693 172.069 174.600 0.271 0.000 1.111 128 S CA -1.249 57.023 58.200 0.120 0.000 0.887 128 S CB 2.293 65.536 63.200 0.072 0.000 1.095 128 S HN 0.328 nan 8.310 nan 0.000 0.476 129 P HA 0.262 nan 4.420 nan 0.000 0.272 129 P C -2.747 174.647 177.300 0.155 0.000 1.223 129 P CA -1.342 61.936 63.100 0.298 0.000 0.784 129 P CB -0.770 31.071 31.700 0.235 0.000 0.923 130 P HA -0.025 nan 4.420 nan 0.000 0.269 130 P C 0.323 177.629 177.300 0.009 0.000 1.217 130 P CA 0.376 63.498 63.100 0.038 0.000 0.783 130 P CB 0.021 31.716 31.700 -0.008 0.000 0.898 131 T N 1.867 116.426 114.554 0.008 0.000 2.899 131 T HA 0.239 4.590 4.350 0.001 0.000 0.295 131 T C 1.127 175.815 174.700 -0.019 0.000 1.033 131 T CA -0.186 61.916 62.100 0.004 0.000 1.084 131 T CB -0.543 68.332 68.868 0.011 0.000 0.979 131 T HN 0.446 nan 8.240 nan 0.000 0.532 132 L N 1.770 122.984 121.223 -0.016 0.000 4.885 132 L HA -0.140 4.200 4.340 0.001 0.000 0.404 132 L C 0.002 176.832 176.870 -0.066 0.000 0.970 132 L CA 0.161 54.987 54.840 -0.022 0.000 1.426 132 L CB -1.500 40.552 42.059 -0.012 0.000 1.934 132 L HN 0.639 nan 8.230 nan 0.000 0.613 133 I N 0.789 121.290 120.570 -0.116 0.000 2.353 133 I HA 0.192 4.363 4.170 0.001 0.000 0.293 133 I C 0.480 176.574 176.117 -0.039 0.000 0.992 133 I CA -0.070 61.095 61.300 -0.225 0.000 1.268 133 I CB 1.491 39.219 38.000 -0.452 0.000 1.387 133 I HN -0.034 nan 8.210 nan 0.000 0.478 134 D N 7.329 127.784 120.400 0.093 0.000 2.500 134 D HA 0.221 4.862 4.640 0.001 0.000 0.219 134 D C 0.761 177.206 176.300 0.242 0.000 1.137 134 D CA -0.160 53.944 54.000 0.172 0.000 0.946 134 D CB 0.797 41.723 40.800 0.210 0.000 1.022 134 D HN 0.424 nan 8.370 nan 0.000 0.518 135 L N 2.446 123.773 121.223 0.174 0.000 2.240 135 L HA 0.012 4.352 4.340 0.001 0.000 0.211 135 L C 2.286 179.248 176.870 0.152 0.000 1.106 135 L CA 0.519 55.471 54.840 0.186 0.000 0.793 135 L CB 0.016 42.169 42.059 0.157 0.000 0.927 135 L HN 0.145 nan 8.230 nan 0.000 0.446 136 K N -0.016 120.459 120.400 0.125 0.000 2.148 136 K HA -0.112 4.208 4.320 0.001 0.000 0.204 136 K C 1.982 178.645 176.600 0.105 0.000 1.050 136 K CA 1.831 58.177 56.287 0.098 0.000 0.942 136 K CB -0.181 32.363 32.500 0.074 0.000 0.724 136 K HN 0.416 nan 8.250 nan 0.000 0.446 137 T N -3.179 111.456 114.554 0.134 0.000 3.100 137 T HA 0.161 4.511 4.350 0.001 0.000 0.253 137 T C 1.432 176.233 174.700 0.169 0.000 1.118 137 T CA 0.450 62.634 62.100 0.140 0.000 1.058 137 T CB 0.404 69.363 68.868 0.151 0.000 0.953 137 T HN 0.332 nan 8.240 nan 0.000 0.515 138 G N 0.595 109.501 108.800 0.177 0.000 2.179 138 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 138 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 138 G C 0.723 175.750 174.900 0.211 0.000 0.977 138 G CA 0.264 45.458 45.100 0.156 0.000 0.641 138 G HN 0.550 nan 8.290 nan 0.000 0.533 139 W N -0.460 120.895 121.300 0.092 0.000 2.325 139 W HA 0.200 4.860 4.660 0.000 0.000 0.299 139 W C 0.359 176.944 176.519 0.110 0.000 1.215 139 W CA 1.288 58.695 57.345 0.105 0.000 1.244 139 W CB 0.016 29.545 29.460 0.116 0.000 1.140 139 W HN 0.229 nan 8.180 nan 0.000 0.523 140 F N 0.388 120.357 119.950 0.031 0.000 2.551 140 F HA 0.368 4.895 4.527 0.001 0.000 0.316 140 F C -0.425 175.346 175.800 -0.050 0.000 1.089 140 F CA -0.406 57.541 58.000 -0.088 0.000 0.915 140 F CB 1.875 40.883 39.000 0.014 0.000 1.186 140 F HN -0.511 nan 8.300 nan 0.000 0.456 141 T N 5.853 120.316 114.554 -0.151 0.000 2.881 141 T HA 0.604 4.954 4.350 0.001 0.000 0.290 141 T C -1.716 172.995 174.700 0.018 0.000 1.000 141 T CA -0.478 61.613 62.100 -0.014 0.000 0.978 141 T CB 1.549 70.343 68.868 -0.122 0.000 0.997 141 T HN 0.333 nan 8.240 nan 0.000 0.443 142 L N 3.564 124.830 121.223 0.071 0.000 2.365 142 L HA 0.701 5.041 4.340 0.001 0.000 0.273 142 L C -1.149 175.585 176.870 -0.227 0.000 1.000 142 L CA -0.734 54.061 54.840 -0.075 0.000 0.819 142 L CB 1.587 43.576 42.059 -0.117 0.000 1.284 142 L HN 0.586 nan 8.230 nan 0.000 0.418 143 L N 3.643 124.672 121.223 -0.324 0.000 2.333 143 L HA 0.583 4.924 4.340 0.001 0.000 0.269 143 L C -1.364 175.294 176.870 -0.355 0.000 1.010 143 L CA -0.832 53.862 54.840 -0.243 0.000 0.818 143 L CB 1.859 43.877 42.059 -0.069 0.000 1.306 143 L HN 0.411 nan 8.230 nan 0.000 0.430 144 Y N -0.186 120.092 120.300 -0.036 0.000 2.536 144 Y HA 0.537 5.088 4.550 0.001 0.000 0.347 144 Y C -0.331 175.478 175.900 -0.151 0.000 1.000 144 Y CA -0.704 57.379 58.100 -0.029 0.000 1.051 144 Y CB 2.281 40.725 38.460 -0.027 0.000 1.259 144 Y HN 0.478 nan 8.280 nan 0.000 0.468 145 E N 1.790 121.980 120.200 -0.017 0.000 2.288 145 E HA 0.653 5.003 4.350 0.001 0.000 0.268 145 E C -1.672 174.813 176.600 -0.192 0.000 0.885 145 E CA -0.704 55.611 56.400 -0.142 0.000 0.767 145 E CB 2.005 31.508 29.700 -0.330 0.000 1.220 145 E HN 0.556 nan 8.360 nan 0.000 0.427 146 I N 3.197 123.680 120.570 -0.144 0.000 2.474 146 I HA 0.453 4.623 4.170 0.001 0.000 0.294 146 I C -0.463 175.660 176.117 0.011 0.000 1.005 146 I CA -0.591 60.645 61.300 -0.107 0.000 1.113 146 I CB 1.596 39.472 38.000 -0.207 0.000 1.289 146 I HN 0.451 nan 8.210 nan 0.000 0.436 147 R N 6.891 127.339 120.500 -0.088 0.000 2.807 147 R HA 0.952 5.292 4.340 0.001 0.000 0.276 147 R C -1.596 174.720 176.300 0.027 0.000 0.979 147 R CA -0.942 55.059 56.100 -0.165 0.000 0.928 147 R CB 2.071 31.986 30.300 -0.641 0.000 1.191 147 R HN 0.639 nan 8.270 nan 0.000 0.471 148 L N -1.443 119.960 121.223 0.300 0.000 2.518 148 L HA 0.746 5.086 4.340 0.001 0.000 0.257 148 L C -1.632 175.424 176.870 0.310 0.000 0.980 148 L CA -0.993 54.064 54.840 0.362 0.000 0.837 148 L CB 2.750 44.947 42.059 0.231 0.000 1.410 148 L HN 0.893 nan 8.230 nan 0.000 0.410 149 K N 2.280 122.755 120.400 0.125 0.000 2.589 149 K HA 0.524 4.845 4.320 0.001 0.000 0.265 149 K C -3.029 173.375 176.600 -0.326 0.000 0.935 149 K CA -1.117 55.023 56.287 -0.245 0.000 0.850 149 K CB 2.833 34.710 32.500 -1.037 0.000 1.372 149 K HN 0.526 nan 8.250 nan 0.000 0.420 150 P HA 0.103 nan 4.420 nan 0.000 0.276 150 P C -0.936 176.154 177.300 -0.350 0.000 1.244 150 P CA -0.259 62.550 63.100 -0.485 0.000 0.801 150 P CB 0.723 32.091 31.700 -0.555 0.000 1.006 151 E N 1.495 121.551 120.200 -0.239 0.000 2.502 151 E HA -0.119 4.232 4.350 0.001 0.000 0.261 151 E C 0.433 176.915 176.600 -0.195 0.000 0.974 151 E CA 0.765 57.054 56.400 -0.184 0.000 0.936 151 E CB -0.105 29.532 29.700 -0.104 0.000 0.926 151 E HN 0.347 nan 8.360 nan 0.000 0.459 152 K N -0.342 119.947 120.400 -0.186 0.000 3.587 152 K HA -0.244 4.077 4.320 0.001 0.000 0.294 152 K C -0.186 176.306 176.600 -0.180 0.000 1.279 152 K CA 0.597 56.789 56.287 -0.157 0.000 1.004 152 K CB -1.808 30.619 32.500 -0.121 0.000 1.276 152 K HN 0.518 nan 8.250 nan 0.000 0.459 153 A N 0.918 123.595 122.820 -0.239 0.000 2.445 153 A HA 0.526 4.846 4.320 0.001 0.000 0.242 153 A C 1.515 178.963 177.584 -0.227 0.000 1.075 153 A CA 0.720 52.623 52.037 -0.223 0.000 0.777 153 A CB 0.537 19.388 19.000 -0.248 0.000 1.013 153 A HN 0.407 nan 8.150 nan 0.000 0.493 154 A N 1.601 124.329 122.820 -0.153 0.000 2.067 154 A HA 0.177 4.498 4.320 0.001 0.000 0.217 154 A C 0.768 178.282 177.584 -0.116 0.000 1.156 154 A CA 1.164 53.132 52.037 -0.115 0.000 0.683 154 A CB -0.102 18.859 19.000 -0.066 0.000 0.808 154 A HN 0.847 nan 8.150 nan 0.000 0.455 155 E N -2.487 117.629 120.200 -0.140 0.000 2.343 155 E HA 0.403 4.753 4.350 0.001 0.000 0.270 155 E C -1.680 174.832 176.600 -0.147 0.000 0.895 155 E CA -0.825 55.529 56.400 -0.078 0.000 0.767 155 E CB 1.234 30.935 29.700 0.001 0.000 1.248 155 E HN 0.454 nan 8.360 nan 0.000 0.440 156 W N 1.342 122.597 121.300 -0.074 0.000 2.316 156 W HA 0.225 4.886 4.660 0.001 0.000 0.321 156 W C 0.209 176.680 176.519 -0.080 0.000 1.203 156 W CA -0.178 57.107 57.345 -0.100 0.000 1.214 156 W CB 0.664 30.017 29.460 -0.178 0.000 1.169 156 W HN 0.330 nan 8.180 nan 0.000 0.561 157 E N 2.881 123.189 120.200 0.181 0.000 2.229 157 E HA 0.286 4.636 4.350 0.001 0.000 0.283 157 E C -0.535 176.038 176.600 -0.045 0.000 1.030 157 E CA -0.341 56.086 56.400 0.045 0.000 0.836 157 E CB 0.789 30.517 29.700 0.047 0.000 1.068 157 E HN 0.231 nan 8.360 nan 0.000 0.401 158 I N 3.825 124.297 120.570 -0.164 0.000 2.377 158 I HA 0.221 4.391 4.170 0.001 0.000 0.293 158 I C -0.248 175.654 176.117 -0.359 0.000 0.987 158 I CA -0.638 60.566 61.300 -0.160 0.000 1.185 158 I CB 0.837 38.812 38.000 -0.042 0.000 1.341 158 I HN 0.394 nan 8.210 nan 0.000 0.455 159 H N 6.237 125.302 119.070 -0.008 0.000 2.646 159 H HA 0.252 4.808 4.556 0.001 0.000 0.328 159 H C -1.075 174.169 175.328 -0.140 0.000 0.998 159 H CA -0.633 55.365 56.048 -0.083 0.000 1.225 159 H CB 1.999 31.600 29.762 -0.268 0.000 1.457 159 H HN 0.461 nan 8.280 nan 0.000 0.505 160 F N 2.393 122.348 119.950 0.008 0.000 2.467 160 F HA 0.343 4.871 4.527 0.001 0.000 0.362 160 F C 0.601 176.430 175.800 0.048 0.000 1.090 160 F CA -0.261 57.769 58.000 0.051 0.000 1.202 160 F CB 0.728 39.804 39.000 0.127 0.000 1.113 160 F HN 0.617 nan 8.300 nan 0.000 0.541 161 A N 5.107 127.629 122.820 -0.497 0.000 2.430 161 A HA 0.471 4.792 4.320 0.001 0.000 0.243 161 A C 1.424 178.906 177.584 -0.170 0.000 1.254 161 A CA 0.341 52.283 52.037 -0.158 0.000 0.914 161 A CB -1.134 17.911 19.000 0.074 0.000 0.998 161 A HN 1.356 nan 8.150 nan 0.000 0.515 162 G N 0.703 108.980 108.800 -0.872 0.000 2.672 162 G HA2 -0.403 3.558 3.960 0.001 0.000 0.324 162 G HA3 -0.403 3.558 3.960 0.001 0.000 0.324 162 G C 0.651 175.548 174.900 -0.005 0.000 1.286 162 G CA 0.885 45.743 45.100 -0.404 0.000 1.004 162 G HN 0.566 nan 8.290 nan 0.000 0.548 163 Q N 0.686 120.568 119.800 0.136 0.000 2.319 163 Q HA 0.164 4.504 4.340 0.001 0.000 0.202 163 Q C 1.092 177.255 176.000 0.273 0.000 0.896 163 Q CA 0.055 55.998 55.803 0.235 0.000 0.942 163 Q CB 0.397 29.224 28.738 0.149 0.000 1.083 163 Q HN 0.676 nan 8.270 nan 0.000 0.510 164 Q N 1.043 120.968 119.800 0.208 0.000 2.394 164 Q HA 0.070 4.411 4.340 0.001 0.000 0.248 164 Q C 0.489 176.403 176.000 -0.143 0.000 0.992 164 Q CA 0.505 56.340 55.803 0.054 0.000 0.888 164 Q CB 0.646 29.431 28.738 0.078 0.000 1.257 164 Q HN 0.102 nan 8.270 nan 0.000 0.462 165 T N -1.787 112.474 114.554 -0.489 0.000 3.275 165 T HA 0.270 4.621 4.350 0.001 0.000 0.265 165 T C -0.437 173.257 174.700 -1.675 0.000 0.978 165 T CA -0.547 60.781 62.100 -1.287 0.000 0.923 165 T CB -0.341 67.981 68.868 -0.911 0.000 1.126 165 T HN 0.706 nan 8.240 nan 0.000 0.538 166 E N -0.271 119.167 120.200 -1.270 0.000 2.396 166 E HA 0.638 4.989 4.350 0.001 0.000 0.280 166 E C -1.987 174.423 176.600 -0.317 0.000 1.065 166 E CA -1.152 54.650 56.400 -0.997 0.000 0.831 166 E CB 1.087 30.245 29.700 -0.902 0.000 1.272 166 E HN 0.125 nan 8.360 nan 0.000 0.443 167 F N 0.403 120.150 119.950 -0.337 0.000 2.719 167 F HA 0.542 5.070 4.527 0.001 0.000 0.309 167 F C -1.825 174.062 175.800 0.146 0.000 1.138 167 F CA -0.543 57.468 58.000 0.019 0.000 0.943 167 F CB 2.119 41.228 39.000 0.183 0.000 1.304 167 F HN 0.480 nan 8.300 nan 0.000 0.445 168 K N 4.638 124.869 120.400 -0.283 0.000 2.463 168 K HA 0.664 4.985 4.320 0.001 0.000 0.255 168 K C -1.498 175.047 176.600 -0.091 0.000 0.942 168 K CA -0.465 55.790 56.287 -0.053 0.000 0.814 168 K CB 2.156 34.467 32.500 -0.315 0.000 1.122 168 K HN 0.433 nan 8.250 nan 0.000 0.425 169 I N 4.820 125.477 120.570 0.145 0.000 2.406 169 I HA 0.157 4.328 4.170 0.001 0.000 0.290 169 I C 0.414 176.609 176.117 0.130 0.000 0.999 169 I CA -0.696 60.642 61.300 0.063 0.000 1.124 169 I CB 1.384 39.400 38.000 0.027 0.000 1.289 169 I HN 0.452 nan 8.210 nan 0.000 0.441 170 L N 2.935 124.208 121.223 0.083 0.000 2.115 170 L HA 0.151 4.491 4.340 0.001 0.000 0.200 170 L C 1.175 178.149 176.870 0.173 0.000 1.094 170 L CA 1.382 56.301 54.840 0.132 0.000 0.769 170 L CB -0.739 41.356 42.059 0.060 0.000 0.931 170 L HN 0.447 nan 8.230 nan 0.000 0.455 171 S N 0.859 116.622 115.700 0.105 0.000 2.416 171 S HA 0.558 5.028 4.470 0.001 0.000 0.287 171 S C -0.272 174.320 174.600 -0.013 0.000 1.139 171 S CA -0.242 58.010 58.200 0.086 0.000 1.058 171 S CB -0.196 63.038 63.200 0.056 0.000 0.967 171 S HN 0.081 nan 8.310 nan 0.000 0.495 172 L N 3.320 124.535 121.223 -0.014 0.000 2.376 172 L HA 0.511 4.852 4.340 0.001 0.000 0.258 172 L C -0.796 175.977 176.870 -0.161 0.000 1.013 172 L CA -1.103 53.612 54.840 -0.209 0.000 0.822 172 L CB 1.956 43.779 42.059 -0.394 0.000 1.388 172 L HN 0.604 nan 8.230 nan 0.000 0.413 173 H N 0.775 119.959 119.070 0.190 0.000 2.580 173 H HA 0.250 4.807 4.556 0.001 0.000 0.322 173 H C -2.301 173.055 175.328 0.048 0.000 1.082 173 H CA -1.461 54.667 56.048 0.133 0.000 1.383 173 H CB 0.647 30.479 29.762 0.117 0.000 1.450 173 H HN 0.227 nan 8.280 nan 0.000 0.505 174 P HA 0.012 nan 4.420 nan 0.000 0.268 174 P C 1.061 178.411 177.300 0.083 0.000 1.205 174 P CA 0.856 64.018 63.100 0.104 0.000 0.771 174 P CB 0.864 32.687 31.700 0.204 0.000 0.858 175 G N 0.804 109.629 108.800 0.042 0.000 2.304 175 G HA2 -0.280 3.681 3.960 0.001 0.000 0.252 175 G HA3 -0.280 3.681 3.960 0.001 0.000 0.252 175 G C 0.403 175.314 174.900 0.018 0.000 1.014 175 G CA 0.053 45.172 45.100 0.033 0.000 0.619 175 G HN 0.625 nan 8.290 nan 0.000 0.525 176 Q N 1.182 121.002 119.800 0.034 0.000 2.313 176 Q HA 0.529 4.869 4.340 0.001 0.000 0.266 176 Q C 0.403 176.402 176.000 -0.002 0.000 0.989 176 Q CA 0.090 55.873 55.803 -0.034 0.000 0.890 176 Q CB 0.659 29.358 28.738 -0.064 0.000 1.200 176 Q HN 0.479 nan 8.270 nan 0.000 0.396 177 K N 3.513 123.875 120.400 -0.063 0.000 2.234 177 K HA 0.212 4.532 4.320 0.001 0.000 0.282 177 K C -1.256 175.309 176.600 -0.059 0.000 1.039 177 K CA -0.314 55.988 56.287 0.025 0.000 0.928 177 K CB 0.440 32.961 32.500 0.035 0.000 1.039 177 K HN 0.575 nan 8.250 nan 0.000 0.470 178 Y N 2.904 123.225 120.300 0.035 0.000 2.429 178 Y HA 0.327 4.878 4.550 0.001 0.000 0.342 178 Y C -0.462 175.439 175.900 0.000 0.000 1.004 178 Y CA -0.980 57.123 58.100 0.004 0.000 1.075 178 Y CB 1.450 39.907 38.460 -0.005 0.000 1.214 178 Y HN 0.396 nan 8.280 nan 0.000 0.455 179 L N 3.314 124.583 121.223 0.077 0.000 2.289 179 L HA 0.595 4.935 4.340 0.001 0.000 0.285 179 L C -0.654 176.227 176.870 0.017 0.000 1.049 179 L CA -0.428 54.343 54.840 -0.114 0.000 0.804 179 L CB 1.163 43.162 42.059 -0.099 0.000 1.195 179 L HN 0.319 nan 8.230 nan 0.000 0.428 180 V N 3.270 123.124 119.914 -0.101 0.000 2.487 180 V HA 0.554 4.675 4.120 0.001 0.000 0.298 180 V C -0.285 175.739 176.094 -0.116 0.000 1.028 180 V CA -0.722 61.559 62.300 -0.032 0.000 0.860 180 V CB 1.686 33.503 31.823 -0.010 0.000 0.991 180 V HN 0.758 nan 8.190 nan 0.000 0.427 181 Q N 1.997 121.699 119.800 -0.163 0.000 2.458 181 Q HA 0.825 5.166 4.340 0.001 0.000 0.282 181 Q C -1.473 174.501 176.000 -0.043 0.000 1.106 181 Q CA -0.807 54.899 55.803 -0.162 0.000 0.814 181 Q CB 3.263 31.794 28.738 -0.345 0.000 1.425 181 Q HN 0.532 nan 8.270 nan 0.000 0.437 182 V N 1.162 121.093 119.914 0.029 0.000 2.876 182 V HA 0.762 4.883 4.120 0.001 0.000 0.312 182 V C -1.444 174.624 176.094 -0.045 0.000 1.085 182 V CA -0.430 61.810 62.300 -0.101 0.000 0.945 182 V CB 2.011 33.485 31.823 -0.582 0.000 1.017 182 V HN 0.865 nan 8.190 nan 0.000 0.428 183 R N 4.296 124.629 120.500 -0.278 0.000 2.885 183 R HA 0.965 5.306 4.340 0.001 0.000 0.260 183 R C -1.170 175.074 176.300 -0.093 0.000 1.107 183 R CA -0.447 55.437 56.100 -0.360 0.000 0.978 183 R CB 1.513 31.229 30.300 -0.973 0.000 1.227 183 R HN 0.977 nan 8.270 nan 0.000 0.473 184 C N -0.720 118.623 119.300 0.072 0.000 2.985 184 C HA 0.790 5.250 4.460 0.001 0.000 0.314 184 C C -1.174 173.860 174.990 0.073 0.000 1.215 184 C CA -0.989 58.077 59.018 0.081 0.000 1.414 184 C CB 1.719 29.323 27.740 -0.228 0.000 1.842 184 C HN 1.104 nan 8.230 nan 0.000 0.477 185 K N 1.026 121.241 120.400 -0.307 0.000 2.395 185 K HA 0.910 5.231 4.320 0.001 0.000 0.247 185 K C -3.208 173.202 176.600 -0.316 0.000 0.973 185 K CA -1.506 54.484 56.287 -0.495 0.000 0.828 185 K CB 1.809 33.556 32.500 -1.254 0.000 1.272 185 K HN 0.420 nan 8.250 nan 0.000 0.439 186 P HA 0.016 nan 4.420 nan 0.000 0.274 186 P C -0.268 176.824 177.300 -0.346 0.000 1.246 186 P CA -0.242 62.704 63.100 -0.256 0.000 0.795 186 P CB 0.445 31.936 31.700 -0.349 0.000 1.006 187 D N -0.093 120.103 120.400 -0.340 0.000 2.158 187 D HA -0.137 4.503 4.640 0.001 0.000 0.197 187 D C 0.282 176.420 176.300 -0.271 0.000 0.995 187 D CA 1.425 55.267 54.000 -0.264 0.000 0.846 187 D CB -0.818 39.842 40.800 -0.233 0.000 0.941 187 D HN 0.389 nan 8.370 nan 0.000 0.456 188 A N -0.855 121.780 122.820 -0.308 0.000 2.335 188 A HA 0.741 5.061 4.320 0.001 0.000 0.304 188 A C 0.320 177.725 177.584 -0.298 0.000 1.118 188 A CA 0.006 51.881 52.037 -0.270 0.000 0.757 188 A CB 1.527 20.420 19.000 -0.179 0.000 1.188 188 A HN 0.671 nan 8.150 nan 0.000 0.460 189 G N 0.572 109.151 108.800 -0.369 0.000 2.302 189 G HA2 0.335 4.296 3.960 0.001 0.000 0.264 189 G HA3 0.335 4.296 3.960 0.001 0.000 0.264 189 G C -1.603 172.923 174.900 -0.624 0.000 1.335 189 G CA -0.742 44.104 45.100 -0.422 0.000 0.982 189 G HN 0.759 nan 8.290 nan 0.000 0.473 190 Y N -0.482 119.722 120.300 -0.160 0.000 2.420 190 Y HA 0.606 5.157 4.550 0.001 0.000 0.334 190 Y C 0.351 176.161 175.900 -0.150 0.000 1.094 190 Y CA -0.431 57.587 58.100 -0.135 0.000 1.126 190 Y CB 1.235 39.680 38.460 -0.025 0.000 1.217 190 Y HN 0.603 nan 8.280 nan 0.000 0.462 191 W N 2.354 123.673 121.300 0.031 0.000 2.223 191 W HA 0.215 4.876 4.660 0.001 0.000 0.334 191 W C 0.749 177.207 176.519 -0.103 0.000 1.334 191 W CA -0.173 57.113 57.345 -0.098 0.000 1.246 191 W CB 0.504 29.847 29.460 -0.195 0.000 1.184 191 W HN 0.582 nan 8.180 nan 0.000 0.563 192 S N 2.802 118.593 115.700 0.151 0.000 2.587 192 S HA 0.521 4.991 4.470 0.001 0.000 0.260 192 S C 0.400 174.946 174.600 -0.091 0.000 1.353 192 S CA -0.586 57.628 58.200 0.024 0.000 0.995 192 S CB 0.642 63.840 63.200 -0.004 0.000 0.912 192 S HN 0.713 nan 8.310 nan 0.000 0.568 193 A N 0.562 123.335 122.820 -0.078 0.000 2.429 193 A HA 0.342 4.662 4.320 0.001 0.000 0.242 193 A C -0.116 177.378 177.584 -0.149 0.000 1.088 193 A CA -0.530 51.445 52.037 -0.103 0.000 0.784 193 A CB -0.420 18.569 19.000 -0.018 0.000 1.038 193 A HN 0.815 nan 8.150 nan 0.000 0.501 194 W N 0.826 122.050 121.300 -0.127 0.000 2.190 194 W HA 0.386 5.047 4.660 0.001 0.000 0.330 194 W C 1.244 177.686 176.519 -0.128 0.000 1.299 194 W CA 0.495 57.734 57.345 -0.176 0.000 1.215 194 W CB 0.658 29.962 29.460 -0.261 0.000 1.147 194 W HN 0.875 nan 8.180 nan 0.000 0.563 195 S N 3.031 118.818 115.700 0.145 0.000 2.580 195 S HA 0.296 4.767 4.470 0.001 0.000 0.266 195 S C -2.208 172.418 174.600 0.045 0.000 1.354 195 S CA -1.253 56.987 58.200 0.065 0.000 1.008 195 S CB 0.316 63.533 63.200 0.028 0.000 0.898 195 S HN 0.179 nan 8.310 nan 0.000 0.555 196 P HA 0.295 nan 4.420 nan 0.000 0.270 196 P C -0.713 176.565 177.300 -0.036 0.000 1.223 196 P CA -0.234 62.874 63.100 0.014 0.000 0.785 196 P CB 0.130 31.853 31.700 0.038 0.000 0.923 197 A N 1.630 124.394 122.820 -0.094 0.000 2.440 197 A HA 0.491 4.812 4.320 0.001 0.000 0.251 197 A C 0.477 177.877 177.584 -0.307 0.000 1.089 197 A CA 0.129 51.993 52.037 -0.289 0.000 0.779 197 A CB -0.569 18.121 19.000 -0.517 0.000 1.022 197 A HN 0.604 nan 8.150 nan 0.000 0.492 198 T N -0.504 113.877 114.554 -0.289 0.000 2.945 198 T HA 0.748 5.098 4.350 0.001 0.000 0.286 198 T C -0.523 173.955 174.700 -0.371 0.000 1.025 198 T CA -0.435 61.563 62.100 -0.169 0.000 1.039 198 T CB 0.851 69.717 68.868 -0.004 0.000 1.068 198 T HN 0.303 nan 8.240 nan 0.000 0.497 199 F N 0.603 120.589 119.950 0.061 0.000 2.508 199 F HA 0.751 5.278 4.527 0.001 0.000 0.325 199 F C -0.272 175.569 175.800 0.068 0.000 1.090 199 F CA -1.282 56.757 58.000 0.065 0.000 0.945 199 F CB 1.836 40.862 39.000 0.044 0.000 1.156 199 F HN 0.517 nan 8.300 nan 0.000 0.463 200 I N 2.332 123.047 120.570 0.242 0.000 2.569 200 I HA 0.320 4.490 4.170 0.001 0.000 0.290 200 I C -1.194 175.022 176.117 0.166 0.000 1.088 200 I CA -0.435 60.967 61.300 0.171 0.000 1.047 200 I CB 1.612 39.681 38.000 0.114 0.000 1.237 200 I HN 0.401 nan 8.210 nan 0.000 0.421 201 Q N 6.969 126.837 119.800 0.114 0.000 2.307 201 Q HA 0.359 4.700 4.340 0.001 0.000 0.259 201 Q C -0.746 175.280 176.000 0.042 0.000 0.998 201 Q CA -0.472 55.379 55.803 0.079 0.000 0.923 201 Q CB 1.121 29.892 28.738 0.054 0.000 1.196 201 Q HN 0.452 nan 8.270 nan 0.000 0.416 202 I N 6.759 127.340 120.570 0.018 0.000 2.396 202 I HA 0.183 4.353 4.170 0.001 0.000 0.289 202 I C -1.922 174.153 176.117 -0.071 0.000 1.056 202 I CA -2.529 58.691 61.300 -0.134 0.000 1.365 202 I CB 0.190 38.007 38.000 -0.306 0.000 1.407 202 I HN 0.238 nan 8.210 nan 0.000 0.509 203 P HA 0.228 nan 4.420 nan 0.000 0.274 203 P C 0.724 178.084 177.300 0.100 0.000 1.256 203 P CA -0.301 62.840 63.100 0.068 0.000 0.795 203 P CB 0.577 32.339 31.700 0.104 0.000 1.038 204 S N -0.011 115.742 115.700 0.088 0.000 2.368 204 S HA -0.169 4.301 4.470 0.001 0.000 0.225 204 S C 0.777 175.451 174.600 0.125 0.000 1.030 204 S CA 1.885 60.140 58.200 0.092 0.000 0.999 204 S CB -1.253 61.984 63.200 0.061 0.000 0.844 204 S HN 0.714 nan 8.310 nan 0.000 0.459 205 D N 0.647 121.118 120.400 0.118 0.000 2.652 205 D HA 0.129 4.769 4.640 0.001 0.000 0.247 205 D C 0.082 176.468 176.300 0.144 0.000 1.232 205 D CA -0.251 53.813 54.000 0.106 0.000 0.863 205 D CB -0.607 40.233 40.800 0.066 0.000 1.023 205 D HN 0.176 nan 8.370 nan 0.000 0.474 206 F N 0.000 119.966 119.950 0.027 0.000 2.286 206 F HA 0.000 4.528 4.527 0.001 0.000 0.279 206 F CA 0.000 58.014 58.000 0.024 0.000 1.383 206 F CB 0.000 39.024 39.000 0.040 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574