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 3nce_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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 L N 3.204 124.422 121.223 -0.008 0.000 2.334 2 L HA 0.706 5.049 4.340 0.004 0.000 0.276 2 L C -2.121 174.740 176.870 -0.014 0.000 1.014 2 L CA -1.603 53.233 54.840 -0.007 0.000 0.815 2 L CB 1.324 43.382 42.059 -0.002 0.000 1.268 2 L HN -0.022 nan 8.230 nan 0.000 0.428 3 P HA 0.269 nan 4.420 nan 0.000 0.274 3 P C -2.766 174.519 177.300 -0.025 0.000 1.246 3 P CA -1.566 61.519 63.100 -0.024 0.000 0.795 3 P CB -0.218 31.475 31.700 -0.013 0.000 1.006 4 P HA 0.062 nan 4.420 nan 0.000 0.268 4 P C 0.661 177.958 177.300 -0.005 0.000 1.208 4 P CA 0.461 63.536 63.100 -0.042 0.000 0.777 4 P CB 0.054 31.694 31.700 -0.100 0.000 0.875 5 G N 1.320 110.134 108.800 0.023 0.000 2.651 5 G HA2 0.144 4.106 3.960 0.004 0.000 0.260 5 G HA3 0.144 4.106 3.960 0.004 0.000 0.260 5 G C -0.528 174.409 174.900 0.061 0.000 1.216 5 G CA -0.505 44.621 45.100 0.044 0.000 0.913 5 G HN 0.467 nan 8.290 nan 0.000 0.535 6 K N 1.548 121.992 120.400 0.074 0.000 2.363 6 K HA 0.195 4.518 4.320 0.004 0.000 0.289 6 K C -1.877 174.795 176.600 0.119 0.000 1.063 6 K CA -1.103 55.238 56.287 0.090 0.000 0.967 6 K CB 0.589 33.144 32.500 0.092 0.000 0.987 6 K HN 0.183 nan 8.250 nan 0.000 0.473 7 P HA 0.113 nan 4.420 nan 0.000 0.276 7 P C -1.195 176.212 177.300 0.178 0.000 1.261 7 P CA -0.285 62.928 63.100 0.189 0.000 0.800 7 P CB 0.824 32.642 31.700 0.197 0.000 1.066 8 E N 0.450 120.798 120.200 0.246 0.000 2.274 8 E HA 0.330 4.683 4.350 0.004 0.000 0.269 8 E C -0.773 176.046 176.600 0.365 0.000 0.891 8 E CA -0.658 55.897 56.400 0.258 0.000 0.784 8 E CB 1.316 31.163 29.700 0.245 0.000 1.225 8 E HN 0.338 nan 8.360 nan 0.000 0.412 9 I N 6.495 127.234 120.570 0.282 0.000 2.406 9 I HA 0.040 4.213 4.170 0.004 0.000 0.293 9 I C 0.835 177.097 176.117 0.242 0.000 1.101 9 I CA 0.083 61.545 61.300 0.270 0.000 1.334 9 I CB -0.059 38.047 38.000 0.177 0.000 1.421 9 I HN 0.543 nan 8.210 nan 0.000 0.513 10 F N 4.517 124.595 119.950 0.213 0.000 2.717 10 F HA 0.436 4.964 4.527 0.003 0.000 0.295 10 F C 0.538 176.428 175.800 0.150 0.000 1.117 10 F CA -0.405 57.687 58.000 0.154 0.000 1.361 10 F CB 0.094 39.165 39.000 0.119 0.000 1.112 10 F HN 0.207 nan 8.300 nan 0.000 0.594 11 K N 0.378 120.575 120.400 -0.338 0.000 2.542 11 K HA 0.603 4.925 4.320 0.004 0.000 0.259 11 K C -2.107 174.538 176.600 0.076 0.000 0.932 11 K CA -0.552 55.675 56.287 -0.100 0.000 0.820 11 K CB 2.094 34.465 32.500 -0.215 0.000 1.345 11 K HN 0.159 nan 8.250 nan 0.000 0.432 12 c N 2.066 120.741 118.600 0.127 0.000 2.797 12 c HA 0.700 5.273 4.570 0.004 0.000 0.306 12 c C -1.208 172.997 174.090 0.192 0.000 1.207 12 c CA -0.763 55.656 56.329 0.150 0.000 1.507 12 c CB 1.816 44.380 42.510 0.090 0.000 2.028 12 c HN 0.987 nan 8.230 nan 0.000 0.475 13 R N 1.202 121.853 120.500 0.251 0.000 2.604 13 R HA 0.622 4.964 4.340 0.004 0.000 0.270 13 R C -1.543 174.879 176.300 0.204 0.000 1.052 13 R CA 0.045 56.274 56.100 0.215 0.000 0.902 13 R CB 1.908 32.391 30.300 0.305 0.000 1.233 13 R HN 0.758 nan 8.270 nan 0.000 0.455 14 S N 3.865 119.646 115.700 0.134 0.000 2.478 14 S HA 0.473 4.945 4.470 0.004 0.000 0.312 14 S C -1.890 172.791 174.600 0.135 0.000 1.094 14 S CA -1.832 56.453 58.200 0.141 0.000 1.081 14 S CB 1.693 64.919 63.200 0.043 0.000 1.007 14 S HN 0.613 nan 8.310 nan 0.000 0.475 15 P HA 0.104 nan 4.420 nan 0.000 0.231 15 P C 0.092 177.395 177.300 0.004 0.000 1.168 15 P CA 0.717 63.860 63.100 0.072 0.000 0.779 15 P CB -0.057 31.677 31.700 0.056 0.000 0.844 16 N N -1.695 117.048 118.700 0.072 0.000 2.073 16 N HA 0.028 4.770 4.740 0.004 0.000 0.227 16 N C 0.149 175.870 175.510 0.352 0.000 1.367 16 N CA -0.286 52.769 53.050 0.009 0.000 0.775 16 N CB -0.499 37.952 38.487 -0.061 0.000 1.234 16 N HN -0.164 nan 8.380 nan 0.000 0.512 17 K N 0.112 120.703 120.400 0.317 0.000 3.048 17 K HA -0.223 4.099 4.320 0.004 0.000 0.274 17 K C -0.140 176.700 176.600 0.400 0.000 1.098 17 K CA 1.563 58.004 56.287 0.256 0.000 0.807 17 K CB -0.930 31.645 32.500 0.125 0.000 1.217 17 K HN 0.568 nan 8.250 nan 0.000 0.477 18 E N -0.771 119.595 120.200 0.277 0.000 2.441 18 E HA 0.007 4.360 4.350 0.004 0.000 0.212 18 E C 0.554 177.232 176.600 0.130 0.000 0.840 18 E CA 0.837 57.344 56.400 0.179 0.000 1.143 18 E CB 0.972 30.743 29.700 0.119 0.000 1.153 18 E HN 0.460 nan 8.360 nan 0.000 0.539 19 T N -0.904 113.740 114.554 0.151 0.000 2.883 19 T HA 0.662 5.015 4.350 0.004 0.000 0.296 19 T C -0.712 174.127 174.700 0.232 0.000 1.117 19 T CA -0.977 61.207 62.100 0.140 0.000 1.006 19 T CB 1.723 70.651 68.868 0.100 0.000 1.191 19 T HN 0.125 nan 8.240 nan 0.000 0.508 20 F N -1.536 118.332 119.950 -0.136 0.000 2.711 20 F HA 0.851 5.381 4.527 0.004 0.000 0.313 20 F C -1.281 174.451 175.800 -0.113 0.000 1.141 20 F CA -1.049 56.872 58.000 -0.131 0.000 0.941 20 F CB 1.570 40.425 39.000 -0.242 0.000 1.349 20 F HN 0.707 nan 8.300 nan 0.000 0.464 21 T N 0.919 115.370 114.554 -0.172 0.000 2.909 21 T HA 0.597 4.949 4.350 0.004 0.000 0.299 21 T C -1.476 172.786 174.700 -0.730 0.000 1.073 21 T CA -0.519 61.244 62.100 -0.562 0.000 0.999 21 T CB 1.609 70.069 68.868 -0.679 0.000 1.098 21 T HN 0.879 nan 8.240 nan 0.000 0.477 22 c N 1.967 120.098 118.600 -0.782 0.000 2.779 22 c HA 0.770 5.343 4.570 0.004 0.000 0.314 22 c C -0.994 172.638 174.090 -0.763 0.000 1.231 22 c CA -0.868 55.134 56.329 -0.545 0.000 1.652 22 c CB 1.309 43.754 42.510 -0.108 0.000 2.198 22 c HN 0.787 nan 8.230 nan 0.000 0.483 23 W N 1.469 122.589 121.300 -0.299 0.000 2.915 23 W HA 0.523 5.185 4.660 0.003 0.000 0.337 23 W C -0.978 175.308 176.519 -0.387 0.000 1.102 23 W CA -0.445 56.612 57.345 -0.480 0.000 1.224 23 W CB 1.588 30.651 29.460 -0.661 0.000 1.416 23 W HN 0.969 nan 8.180 nan 0.000 0.503 24 W N 2.052 123.378 121.300 0.043 0.000 2.929 24 W HA 0.806 5.471 4.660 0.007 0.000 0.345 24 W C -0.838 175.906 176.519 0.376 0.000 1.151 24 W CA -1.560 55.890 57.345 0.175 0.000 1.111 24 W CB 0.694 30.162 29.460 0.012 0.000 1.449 24 W HN 0.354 nan 8.180 nan 0.000 0.572 25 R N 1.064 121.943 120.500 0.632 0.000 2.807 25 R HA 0.712 5.054 4.340 0.004 0.000 0.276 25 R C -2.713 173.805 176.300 0.363 0.000 0.979 25 R CA -2.015 54.295 56.100 0.350 0.000 0.928 25 R CB 1.750 32.127 30.300 0.128 0.000 1.191 25 R HN 0.220 nan 8.270 nan 0.000 0.471 26 P HA 0.087 nan 4.420 nan 0.000 0.274 26 P C -0.086 177.339 177.300 0.209 0.000 1.246 26 P CA -0.193 63.108 63.100 0.335 0.000 0.795 26 P CB 0.478 32.362 31.700 0.306 0.000 1.006 27 G N -0.185 108.720 108.800 0.176 0.000 2.406 27 G HA2 0.298 4.261 3.960 0.004 0.000 0.251 27 G HA3 0.298 4.261 3.960 0.004 0.000 0.251 27 G C -0.516 174.435 174.900 0.085 0.000 1.271 27 G CA 0.061 45.230 45.100 0.114 0.000 0.859 27 G HN 0.409 nan 8.290 nan 0.000 0.540 28 T N 2.212 116.804 114.554 0.064 0.000 2.772 28 T HA 0.454 4.806 4.350 0.004 0.000 0.288 28 T C -1.152 173.571 174.700 0.039 0.000 0.994 28 T CA -0.581 61.546 62.100 0.045 0.000 0.951 28 T CB 0.507 69.394 68.868 0.032 0.000 0.933 28 T HN 0.499 nan 8.240 nan 0.000 0.447 29 D N 2.617 123.038 120.400 0.035 0.000 2.780 29 D HA 0.723 5.366 4.640 0.004 0.000 0.242 29 D C 0.206 176.523 176.300 0.029 0.000 1.135 29 D CA -0.280 53.738 54.000 0.030 0.000 0.859 29 D CB 2.047 42.860 40.800 0.023 0.000 1.530 29 D HN 0.754 nan 8.370 nan 0.000 0.493 30 G N -0.321 108.494 108.800 0.026 0.000 2.494 30 G HA2 0.572 4.535 3.960 0.004 0.000 0.308 30 G HA3 0.572 4.535 3.960 0.004 0.000 0.308 30 G C -0.427 174.479 174.900 0.011 0.000 1.263 30 G CA -0.389 44.721 45.100 0.017 0.000 0.840 30 G HN 0.510 nan 8.290 nan 0.000 0.479 31 G N -0.948 107.851 108.800 -0.001 0.000 2.599 31 G HA2 0.481 4.444 3.960 0.004 0.000 0.264 31 G HA3 0.481 4.444 3.960 0.004 0.000 0.264 31 G C 0.101 174.992 174.900 -0.013 0.000 1.200 31 G CA -0.555 44.539 45.100 -0.009 0.000 0.896 31 G HN 0.617 nan 8.290 nan 0.000 0.536 32 L N 1.600 122.814 121.223 -0.016 0.000 2.513 32 L HA 0.205 4.547 4.340 0.004 0.000 0.272 32 L C -1.746 175.084 176.870 -0.066 0.000 1.187 32 L CA -0.825 54.003 54.840 -0.019 0.000 0.895 32 L CB 0.989 43.040 42.059 -0.013 0.000 1.147 32 L HN 0.247 nan 8.230 nan 0.000 0.483 33 P HA 0.211 nan 4.420 nan 0.000 0.279 33 P C 0.322 177.500 177.300 -0.203 0.000 1.239 33 P CA -0.301 62.646 63.100 -0.254 0.000 0.789 33 P CB 0.739 32.082 31.700 -0.594 0.000 0.933 34 T N -2.101 112.335 114.554 -0.197 0.000 3.015 34 T HA 0.192 4.544 4.350 0.004 0.000 0.250 34 T C 0.553 175.163 174.700 -0.150 0.000 1.057 34 T CA 0.310 62.330 62.100 -0.134 0.000 1.066 34 T CB -0.126 68.687 68.868 -0.091 0.000 0.959 34 T HN 0.293 nan 8.240 nan 0.000 0.488 35 N N -0.357 118.199 118.700 -0.240 0.000 2.416 35 N HA 0.462 5.204 4.740 0.004 0.000 0.276 35 N C -2.151 173.141 175.510 -0.363 0.000 1.261 35 N CA -0.501 52.422 53.050 -0.212 0.000 0.790 35 N CB 2.333 40.732 38.487 -0.147 0.000 1.554 35 N HN 0.088 nan 8.380 nan 0.000 0.481 36 Y N -0.092 120.131 120.300 -0.127 0.000 2.499 36 Y HA 0.407 4.963 4.550 0.009 0.000 0.347 36 Y C 0.015 175.757 175.900 -0.264 0.000 0.987 36 Y CA -0.535 57.446 58.100 -0.198 0.000 1.044 36 Y CB 2.166 40.577 38.460 -0.082 0.000 1.245 36 Y HN 0.300 nan 8.280 nan 0.000 0.461 37 S N 3.524 119.167 115.700 -0.094 0.000 2.647 37 S HA 0.551 5.024 4.470 0.004 0.000 0.300 37 S C -1.714 172.860 174.600 -0.043 0.000 1.129 37 S CA -0.613 57.576 58.200 -0.018 0.000 1.029 37 S CB 0.482 63.667 63.200 -0.024 0.000 1.007 37 S HN 0.668 nan 8.310 nan 0.000 0.484 38 L N 5.946 127.221 121.223 0.087 0.000 2.282 38 L HA 0.757 5.100 4.340 0.004 0.000 0.288 38 L C -0.011 176.941 176.870 0.136 0.000 1.033 38 L CA 0.065 54.895 54.840 -0.017 0.000 0.807 38 L CB 1.421 43.450 42.059 -0.050 0.000 1.209 38 L HN 0.847 nan 8.230 nan 0.000 0.423 39 T N 0.986 115.645 114.554 0.175 0.000 2.916 39 T HA 0.750 5.102 4.350 0.004 0.000 0.292 39 T C -0.878 174.037 174.700 0.358 0.000 1.064 39 T CA -0.615 61.626 62.100 0.234 0.000 1.011 39 T CB 1.807 70.770 68.868 0.158 0.000 1.152 39 T HN 0.608 nan 8.240 nan 0.000 0.510 40 Y N -1.639 118.772 120.300 0.185 0.000 2.677 40 Y HA 0.766 5.318 4.550 0.003 0.000 0.334 40 Y C -0.915 175.123 175.900 0.230 0.000 1.196 40 Y CA -1.539 56.650 58.100 0.150 0.000 1.059 40 Y CB 0.533 39.125 38.460 0.221 0.000 1.315 40 Y HN 1.193 nan 8.280 nan 0.000 0.455 41 H N -1.229 117.979 119.070 0.231 0.000 2.907 41 H HA 0.876 5.433 4.556 0.003 0.000 0.361 41 H C -1.333 174.116 175.328 0.200 0.000 1.194 41 H CA -1.491 54.647 56.048 0.151 0.000 1.152 41 H CB 1.745 31.529 29.762 0.037 0.000 1.867 41 H HN 0.739 nan 8.280 nan 0.000 0.561 42 R N 0.241 120.861 120.500 0.200 0.000 2.668 42 R HA 0.192 4.534 4.340 0.004 0.000 0.279 42 R C -0.521 175.839 176.300 0.101 0.000 0.976 42 R CA -1.092 55.016 56.100 0.013 0.000 0.978 42 R CB 1.565 31.824 30.300 -0.069 0.000 1.133 42 R HN 0.861 nan 8.270 nan 0.000 0.484 43 E N 0.865 121.089 120.200 0.040 0.000 2.452 43 E HA 0.024 4.377 4.350 0.004 0.000 0.261 43 E C 0.402 177.045 176.600 0.072 0.000 0.987 43 E CA 0.761 57.214 56.400 0.088 0.000 0.926 43 E CB 0.379 30.122 29.700 0.073 0.000 0.934 43 E HN 0.756 nan 8.360 nan 0.000 0.452 44 G N 3.160 112.009 108.800 0.083 0.000 2.225 44 G HA2 -0.288 3.675 3.960 0.004 0.000 0.254 44 G HA3 -0.288 3.675 3.960 0.004 0.000 0.254 44 G C -0.106 174.827 174.900 0.055 0.000 0.988 44 G CA 0.427 45.562 45.100 0.059 0.000 0.625 44 G HN 0.624 nan 8.290 nan 0.000 0.527 45 E N -0.375 119.870 120.200 0.075 0.000 2.227 45 E HA 0.547 4.900 4.350 0.004 0.000 0.268 45 E C 1.083 177.705 176.600 0.036 0.000 0.907 45 E CA -0.110 56.328 56.400 0.064 0.000 0.786 45 E CB 1.391 31.151 29.700 0.100 0.000 1.191 45 E HN 0.244 nan 8.360 nan 0.000 0.411 46 T N -1.015 113.530 114.554 -0.014 0.000 3.037 46 T HA 0.185 4.537 4.350 0.004 0.000 0.251 46 T C 1.005 175.637 174.700 -0.113 0.000 1.079 46 T CA -0.293 61.757 62.100 -0.084 0.000 1.067 46 T CB 0.050 68.868 68.868 -0.084 0.000 0.948 46 T HN 0.241 nan 8.240 nan 0.000 0.496 47 L N 2.361 123.526 121.223 -0.096 0.000 2.601 47 L HA 0.173 4.516 4.340 0.004 0.000 0.277 47 L C 0.575 177.268 176.870 -0.295 0.000 1.219 47 L CA -0.056 54.656 54.840 -0.214 0.000 0.915 47 L CB 0.416 42.317 42.059 -0.264 0.000 1.160 47 L HN 0.412 nan 8.230 nan 0.000 0.494 48 M N 4.609 124.031 119.600 -0.297 0.000 2.216 48 M HA 0.262 4.744 4.480 0.004 0.000 0.356 48 M C -0.744 175.258 176.300 -0.497 0.000 1.205 48 M CA -0.054 55.093 55.300 -0.255 0.000 1.122 48 M CB 0.493 33.023 32.600 -0.116 0.000 1.571 48 M HN 0.487 nan 8.290 nan 0.000 0.464 49 H N 2.261 121.134 119.070 -0.329 0.000 2.679 49 H HA 0.328 4.886 4.556 0.004 0.000 0.367 49 H C -1.451 173.713 175.328 -0.273 0.000 1.162 49 H CA -0.733 55.085 56.048 -0.384 0.000 1.181 49 H CB 1.787 31.086 29.762 -0.771 0.000 1.693 49 H HN 0.712 nan 8.280 nan 0.000 0.538 50 E N 0.717 120.936 120.200 0.031 0.000 2.277 50 E HA 0.171 4.524 4.350 0.004 0.000 0.274 50 E C -0.278 176.358 176.600 0.060 0.000 1.022 50 E CA -0.645 55.799 56.400 0.074 0.000 0.853 50 E CB 1.350 31.095 29.700 0.076 0.000 1.086 50 E HN 0.574 nan 8.360 nan 0.000 0.397 51 c N 6.687 125.266 118.600 -0.035 0.000 1.986 51 c HA -0.015 4.557 4.570 0.004 0.000 0.404 51 c C -1.178 172.528 174.090 -0.640 0.000 1.551 51 c CA -0.784 55.237 56.329 -0.514 0.000 1.457 51 c CB -0.065 41.855 42.510 -0.983 0.000 2.639 51 c HN 0.665 nan 8.230 nan 0.000 0.590 52 P HA 0.149 nan 4.420 nan 0.000 0.251 52 P C -0.336 176.629 177.300 -0.558 0.000 1.223 52 P CA 1.038 63.717 63.100 -0.702 0.000 0.796 52 P CB 0.116 31.020 31.700 -1.327 0.000 1.068 53 D N -0.842 119.171 120.400 -0.646 0.000 2.354 53 D HA 0.093 4.735 4.640 0.004 0.000 0.230 53 D C -0.474 175.595 176.300 -0.386 0.000 1.361 53 D CA -0.583 53.191 54.000 -0.376 0.000 0.992 53 D CB 0.042 40.701 40.800 -0.236 0.000 1.409 53 D HN -0.166 nan 8.370 nan 0.000 0.573 54 Y N 2.492 122.713 120.300 -0.132 0.000 2.490 54 Y HA 0.127 4.680 4.550 0.005 0.000 0.281 54 Y C 1.706 177.546 175.900 -0.100 0.000 1.174 54 Y CA -0.072 57.973 58.100 -0.091 0.000 1.295 54 Y CB 0.510 38.967 38.460 -0.005 0.000 1.062 54 Y HN 0.426 nan 8.280 nan 0.000 0.522 55 I N -1.405 119.177 120.570 0.020 0.000 2.685 55 I HA -0.099 4.074 4.170 0.004 0.000 0.251 55 I C 2.099 178.172 176.117 -0.073 0.000 1.102 55 I CA 0.871 62.164 61.300 -0.013 0.000 1.442 55 I CB -1.413 36.582 38.000 -0.008 0.000 1.194 55 I HN 0.018 nan 8.210 nan 0.000 0.448 56 T N 1.375 115.851 114.554 -0.130 0.000 2.685 56 T HA -0.159 4.194 4.350 0.004 0.000 0.268 56 T C 1.687 176.265 174.700 -0.203 0.000 1.034 56 T CA 1.799 63.763 62.100 -0.225 0.000 1.149 56 T CB -0.635 67.954 68.868 -0.465 0.000 0.860 56 T HN 0.529 nan 8.240 nan 0.000 0.449 57 G N -0.009 108.682 108.800 -0.182 0.000 2.985 57 G HA2 0.457 4.419 3.960 0.004 0.000 0.209 57 G HA3 0.457 4.419 3.960 0.004 0.000 0.209 57 G C 0.759 175.672 174.900 0.022 0.000 1.165 57 G CA 0.282 45.317 45.100 -0.109 0.000 0.776 57 G HN 0.852 nan 8.290 nan 0.000 0.541 58 G N -0.035 108.749 108.800 -0.027 0.000 2.632 58 G HA2 -0.136 3.826 3.960 0.004 0.000 0.224 58 G HA3 -0.136 3.826 3.960 0.004 0.000 0.224 58 G C -2.711 172.164 174.900 -0.041 0.000 1.341 58 G CA -0.601 44.497 45.100 -0.002 0.000 0.880 58 G HN 0.253 nan 8.290 nan 0.000 0.566 59 P HA 0.232 nan 4.420 nan 0.000 0.266 59 P C 0.184 177.328 177.300 -0.259 0.000 1.195 59 P CA 0.516 63.558 63.100 -0.096 0.000 0.768 59 P CB 0.142 31.811 31.700 -0.053 0.000 0.838 60 N N -0.124 118.287 118.700 -0.483 0.000 2.686 60 N HA -0.158 4.585 4.740 0.004 0.000 0.261 60 N C -0.480 174.032 175.510 -1.664 0.000 1.001 60 N CA 1.266 53.519 53.050 -1.328 0.000 0.764 60 N CB -1.317 36.494 38.487 -1.127 0.000 0.898 60 N HN 0.542 nan 8.380 nan 0.000 0.544 61 S N -2.048 112.939 115.700 -1.189 0.000 2.618 61 S HA 0.726 5.198 4.470 0.004 0.000 0.277 61 S C -0.576 173.746 174.600 -0.463 0.000 1.138 61 S CA -0.824 56.848 58.200 -0.880 0.000 0.844 61 S CB 2.980 65.806 63.200 -0.622 0.000 1.127 61 S HN 0.400 nan 8.310 nan 0.000 0.474 62 c N 1.998 120.334 118.600 -0.439 0.000 2.431 62 c HA 0.773 5.345 4.570 0.004 0.000 0.321 62 c C -0.906 172.747 174.090 -0.727 0.000 1.202 62 c CA -0.255 55.764 56.329 -0.516 0.000 1.398 62 c CB -0.069 42.163 42.510 -0.463 0.000 2.047 62 c HN 1.123 nan 8.230 nan 0.000 0.465 63 H N 3.637 122.216 119.070 -0.818 0.000 2.459 63 H HA 0.669 5.227 4.556 0.004 0.000 0.332 63 H C -1.456 173.353 175.328 -0.864 0.000 1.094 63 H CA -0.517 55.117 56.048 -0.690 0.000 1.224 63 H CB 0.666 30.167 29.762 -0.435 0.000 1.449 63 H HN 0.570 nan 8.280 nan 0.000 0.484 64 F N 4.180 123.361 119.950 -1.281 0.000 2.347 64 F HA 0.408 4.937 4.527 0.003 0.000 0.366 64 F C 1.113 176.441 175.800 -0.787 0.000 1.107 64 F CA -0.265 57.160 58.000 -0.959 0.000 1.058 64 F CB 1.384 39.653 39.000 -1.219 0.000 1.236 64 F HN 0.722 nan 8.300 nan 0.000 0.456 65 G N 2.488 111.126 108.800 -0.270 0.000 2.553 65 G HA2 0.129 4.092 3.960 0.004 0.000 0.278 65 G HA3 0.129 4.092 3.960 0.004 0.000 0.278 65 G C 0.892 175.848 174.900 0.093 0.000 1.349 65 G CA -0.511 44.563 45.100 -0.044 0.000 1.037 65 G HN 0.624 nan 8.290 nan 0.000 0.508 66 K N -0.943 119.500 120.400 0.071 0.000 2.103 66 K HA -0.144 4.179 4.320 0.004 0.000 0.207 66 K C 2.470 179.058 176.600 -0.019 0.000 1.048 66 K CA 1.416 57.720 56.287 0.029 0.000 0.930 66 K CB -0.062 32.438 32.500 -0.001 0.000 0.716 66 K HN 0.563 nan 8.250 nan 0.000 0.444 67 Q N -0.426 119.322 119.800 -0.087 0.000 2.291 67 Q HA -0.155 4.187 4.340 0.004 0.000 0.205 67 Q C 0.533 176.238 176.000 -0.492 0.000 0.970 67 Q CA 1.378 56.978 55.803 -0.339 0.000 0.876 67 Q CB 0.241 28.637 28.738 -0.570 0.000 0.935 67 Q HN 0.425 nan 8.270 nan 0.000 0.455 68 Y N -1.595 118.744 120.300 0.066 0.000 2.500 68 Y HA 0.255 4.808 4.550 0.005 0.000 0.246 68 Y C 0.037 176.089 175.900 0.254 0.000 1.146 68 Y CA -0.132 58.061 58.100 0.155 0.000 1.230 68 Y CB 1.221 39.784 38.460 0.172 0.000 1.214 68 Y HN -0.189 nan 8.280 nan 0.000 0.526 69 T N 1.410 116.139 114.554 0.292 0.000 2.794 69 T HA 0.587 4.939 4.350 0.004 0.000 0.280 69 T C -0.305 174.499 174.700 0.173 0.000 0.987 69 T CA -0.609 61.676 62.100 0.309 0.000 0.993 69 T CB 1.163 70.180 68.868 0.249 0.000 0.939 69 T HN 0.161 nan 8.240 nan 0.000 0.449 70 S N 3.128 118.934 115.700 0.177 0.000 2.537 70 S HA 0.692 5.164 4.470 0.004 0.000 0.270 70 S C -0.638 173.918 174.600 -0.073 0.000 1.142 70 S CA -1.204 57.018 58.200 0.036 0.000 0.870 70 S CB 1.273 64.501 63.200 0.046 0.000 1.112 70 S HN 0.413 nan 8.310 nan 0.000 0.466 71 M N 1.261 120.689 119.600 -0.288 0.000 2.197 71 M HA 0.298 4.781 4.480 0.004 0.000 0.305 71 M C 0.083 176.141 176.300 -0.403 0.000 1.162 71 M CA 0.062 54.957 55.300 -0.675 0.000 1.099 71 M CB -0.601 31.022 32.600 -1.630 0.000 1.430 71 M HN 0.998 nan 8.290 nan 0.000 0.481 72 W N -0.010 121.291 121.300 0.000 0.000 4.849 72 W HA -0.227 4.435 4.660 0.004 0.000 0.358 72 W C 0.105 176.631 176.519 0.011 0.000 1.331 72 W CA 0.511 57.864 57.345 0.014 0.000 0.844 72 W CB -1.769 27.702 29.460 0.018 0.000 2.434 72 W HN 0.777 nan 8.180 nan 0.000 1.458 73 R N 0.279 120.828 120.500 0.081 0.000 2.659 73 R HA 0.282 4.624 4.340 0.004 0.000 0.290 73 R C 0.188 176.441 176.300 -0.077 0.000 1.253 73 R CA -0.230 55.877 56.100 0.011 0.000 1.010 73 R CB 0.849 31.137 30.300 -0.021 0.000 1.236 73 R HN -0.167 nan 8.270 nan 0.000 0.413 74 T N 4.169 118.719 114.554 -0.006 0.000 2.928 74 T HA 0.074 4.426 4.350 0.004 0.000 0.305 74 T C -0.437 174.212 174.700 -0.084 0.000 1.035 74 T CA 0.637 62.761 62.100 0.040 0.000 1.145 74 T CB 0.065 69.010 68.868 0.128 0.000 0.963 74 T HN 0.220 nan 8.240 nan 0.000 0.545 75 Y N 2.106 122.363 120.300 -0.072 0.000 2.313 75 Y HA 0.472 5.024 4.550 0.003 0.000 0.332 75 Y C 0.238 176.038 175.900 -0.166 0.000 1.071 75 Y CA -1.183 56.859 58.100 -0.097 0.000 1.169 75 Y CB 0.600 38.938 38.460 -0.203 0.000 1.192 75 Y HN 0.422 nan 8.280 nan 0.000 0.487 76 I N 5.409 125.878 120.570 -0.168 0.000 2.382 76 I HA 0.385 4.557 4.170 0.004 0.000 0.285 76 I C -0.330 175.620 176.117 -0.278 0.000 1.007 76 I CA -0.448 60.573 61.300 -0.465 0.000 1.142 76 I CB 0.647 38.166 38.000 -0.801 0.000 1.289 76 I HN 0.521 nan 8.210 nan 0.000 0.453 77 M N 5.408 124.917 119.600 -0.151 0.000 2.644 77 M HA 0.834 5.317 4.480 0.004 0.000 0.304 77 M C -1.238 175.082 176.300 0.034 0.000 1.215 77 M CA -0.708 54.616 55.300 0.040 0.000 0.871 77 M CB 2.997 35.661 32.600 0.107 0.000 1.740 77 M HN 0.550 nan 8.290 nan 0.000 0.464 78 M N 2.423 122.083 119.600 0.099 0.000 2.470 78 M HA 0.685 5.168 4.480 0.004 0.000 0.285 78 M C -2.317 174.016 176.300 0.056 0.000 1.213 78 M CA -0.821 54.541 55.300 0.104 0.000 0.901 78 M CB 2.833 35.539 32.600 0.177 0.000 1.718 78 M HN 0.756 nan 8.290 nan 0.000 0.469 79 V N 4.141 124.040 119.914 -0.025 0.000 2.604 79 V HA 0.677 4.799 4.120 0.004 0.000 0.305 79 V C -1.387 174.574 176.094 -0.221 0.000 1.043 79 V CA -0.411 61.745 62.300 -0.241 0.000 0.888 79 V CB 2.044 33.473 31.823 -0.656 0.000 0.995 79 V HN 1.014 nan 8.190 nan 0.000 0.429 80 N N 5.507 124.003 118.700 -0.341 0.000 2.417 80 N HA 0.784 5.526 4.740 0.004 0.000 0.300 80 N C -0.773 174.531 175.510 -0.344 0.000 1.102 80 N CA -0.240 52.459 53.050 -0.585 0.000 0.886 80 N CB 2.159 39.874 38.487 -1.287 0.000 1.203 80 N HN 0.824 nan 8.380 nan 0.000 0.496 81 A N 0.766 123.391 122.820 -0.326 0.000 2.318 81 A HA 0.709 5.031 4.320 0.004 0.000 0.317 81 A C -0.282 177.092 177.584 -0.350 0.000 1.159 81 A CA -0.572 51.236 52.037 -0.383 0.000 0.799 81 A CB 0.245 19.089 19.000 -0.260 0.000 1.194 81 A HN 0.893 nan 8.150 nan 0.000 0.479 82 T N 0.237 114.578 114.554 -0.355 0.000 2.887 82 T HA 0.766 5.119 4.350 0.004 0.000 0.288 82 T C -0.477 174.099 174.700 -0.206 0.000 1.021 82 T CA -0.780 61.176 62.100 -0.239 0.000 1.000 82 T CB 1.580 70.330 68.868 -0.196 0.000 1.034 82 T HN 0.886 nan 8.240 nan 0.000 0.467 83 N N 0.515 119.131 118.700 -0.138 0.000 3.102 83 N HA 0.274 5.017 4.740 0.004 0.000 0.299 83 N C 0.884 176.351 175.510 -0.072 0.000 1.482 83 N CA -1.048 51.939 53.050 -0.105 0.000 0.785 83 N CB 0.545 38.977 38.487 -0.091 0.000 1.680 83 N HN 0.578 nan 8.380 nan 0.000 0.594 84 Q N -1.063 118.704 119.800 -0.055 0.000 2.197 84 Q HA -0.114 4.228 4.340 0.004 0.000 0.211 84 Q C 0.856 176.837 176.000 -0.032 0.000 0.993 84 Q CA 1.764 57.544 55.803 -0.038 0.000 0.883 84 Q CB -0.277 28.443 28.738 -0.031 0.000 0.916 84 Q HN 0.553 nan 8.270 nan 0.000 0.418 85 M N -1.385 118.195 119.600 -0.033 0.000 2.556 85 M HA 0.178 4.660 4.480 0.004 0.000 0.245 85 M C 0.915 177.202 176.300 -0.022 0.000 1.128 85 M CA 0.806 56.092 55.300 -0.024 0.000 1.069 85 M CB 0.516 33.103 32.600 -0.021 0.000 1.469 85 M HN 0.226 nan 8.290 nan 0.000 0.494 86 G N -0.121 108.659 108.800 -0.033 0.000 2.350 86 G HA2 0.238 4.201 3.960 0.004 0.000 0.276 86 G HA3 0.238 4.201 3.960 0.004 0.000 0.276 86 G C -1.460 173.410 174.900 -0.050 0.000 1.313 86 G CA -0.189 44.896 45.100 -0.025 0.000 0.903 86 G HN 0.397 nan 8.290 nan 0.000 0.490 87 S N -1.779 113.900 115.700 -0.036 0.000 2.570 87 S HA 0.871 5.343 4.470 0.004 0.000 0.270 87 S C -0.935 173.634 174.600 -0.052 0.000 1.149 87 S CA 0.355 58.502 58.200 -0.089 0.000 0.837 87 S CB 1.723 64.871 63.200 -0.087 0.000 1.124 87 S HN 2.071 nan 8.310 nan 0.000 0.465 88 S N 0.418 116.039 115.700 -0.131 0.000 2.540 88 S HA 0.780 5.253 4.470 0.004 0.000 0.275 88 S C -1.951 172.570 174.600 -0.132 0.000 1.123 88 S CA -0.628 57.562 58.200 -0.017 0.000 0.907 88 S CB 0.598 63.802 63.200 0.007 0.000 1.081 88 S HN 0.551 nan 8.310 nan 0.000 0.476 89 F N 2.784 122.743 119.950 0.014 0.000 2.443 89 F HA 0.468 4.991 4.527 -0.006 0.000 0.335 89 F C 1.117 176.934 175.800 0.028 0.000 1.104 89 F CA -0.443 57.565 58.000 0.014 0.000 1.013 89 F CB 1.852 40.861 39.000 0.014 0.000 1.136 89 F HN 0.627 nan 8.300 nan 0.000 0.470 90 S N 1.186 116.996 115.700 0.183 0.000 2.580 90 S HA 0.098 4.571 4.470 0.004 0.000 0.266 90 S C -0.256 174.444 174.600 0.165 0.000 1.354 90 S CA -1.111 57.180 58.200 0.151 0.000 1.008 90 S CB 0.397 63.661 63.200 0.106 0.000 0.898 90 S HN 0.505 nan 8.310 nan 0.000 0.555 91 D N 1.361 121.844 120.400 0.137 0.000 2.478 91 D HA 0.080 4.722 4.640 0.004 0.000 0.234 91 D C 0.386 176.752 176.300 0.111 0.000 1.154 91 D CA 0.468 54.544 54.000 0.125 0.000 0.874 91 D CB 0.153 41.029 40.800 0.127 0.000 1.198 91 D HN 0.652 nan 8.370 nan 0.000 0.455 92 E N -0.004 120.252 120.200 0.095 0.000 2.392 92 E HA 0.205 4.557 4.350 0.004 0.000 0.264 92 E C -0.487 176.128 176.600 0.026 0.000 1.024 92 E CA -0.329 56.078 56.400 0.011 0.000 0.903 92 E CB 0.724 30.385 29.700 -0.065 0.000 0.963 92 E HN 0.144 nan 8.360 nan 0.000 0.432 93 L N 4.099 125.281 121.223 -0.068 0.000 2.356 93 L HA 0.339 4.681 4.340 0.004 0.000 0.277 93 L C -1.785 175.031 176.870 -0.090 0.000 0.996 93 L CA -0.494 54.366 54.840 0.034 0.000 0.822 93 L CB 0.828 42.925 42.059 0.064 0.000 1.256 93 L HN 0.387 nan 8.230 nan 0.000 0.413 94 Y N 4.368 124.699 120.300 0.052 0.000 2.326 94 Y HA 0.627 5.179 4.550 0.004 0.000 0.337 94 Y C -0.175 175.747 175.900 0.036 0.000 1.023 94 Y CA -0.576 57.550 58.100 0.043 0.000 1.143 94 Y CB 1.675 40.159 38.460 0.039 0.000 1.183 94 Y HN 0.314 nan 8.280 nan 0.000 0.485 95 V N 3.887 123.882 119.914 0.136 0.000 2.531 95 V HA 0.339 4.462 4.120 0.004 0.000 0.301 95 V C -0.894 175.221 176.094 0.036 0.000 1.034 95 V CA -1.012 61.309 62.300 0.036 0.000 0.865 95 V CB 1.814 33.569 31.823 -0.114 0.000 0.995 95 V HN 0.616 nan 8.190 nan 0.000 0.424 96 D N 3.190 123.607 120.400 0.028 0.000 2.381 96 D HA 0.339 4.981 4.640 0.004 0.000 0.235 96 D C 0.850 177.054 176.300 -0.159 0.000 1.068 96 D CA -0.323 53.687 54.000 0.017 0.000 0.832 96 D CB 2.510 43.430 40.800 0.201 0.000 1.101 96 D HN 0.214 nan 8.370 nan 0.000 0.515 97 V N 2.380 122.076 119.914 -0.363 0.000 2.594 97 V HA -0.235 3.887 4.120 0.004 0.000 0.253 97 V C 2.221 178.043 176.094 -0.452 0.000 1.069 97 V CA 1.917 63.880 62.300 -0.561 0.000 1.082 97 V CB -0.714 30.707 31.823 -0.670 0.000 0.680 97 V HN 0.627 nan 8.190 nan 0.000 0.469 98 T N -0.728 113.509 114.554 -0.528 0.000 2.685 98 T HA -0.283 4.069 4.350 0.004 0.000 0.268 98 T C 1.428 175.545 174.700 -0.971 0.000 1.034 98 T CA 2.043 63.661 62.100 -0.804 0.000 1.149 98 T CB -0.475 67.928 68.868 -0.774 0.000 0.860 98 T HN 0.598 nan 8.240 nan 0.000 0.449 99 Y N 1.084 121.321 120.300 -0.105 0.000 2.524 99 Y HA 0.455 5.007 4.550 0.004 0.000 0.266 99 Y C 1.485 177.438 175.900 0.088 0.000 1.180 99 Y CA -0.746 57.339 58.100 -0.024 0.000 1.244 99 Y CB -0.204 38.251 38.460 -0.008 0.000 1.125 99 Y HN 0.331 nan 8.280 nan 0.000 0.524 100 I N -3.559 117.035 120.570 0.041 0.000 3.833 100 I HA 0.342 4.515 4.170 0.004 0.000 0.328 100 I C -0.661 175.510 176.117 0.090 0.000 1.554 100 I CA -0.336 61.015 61.300 0.086 0.000 1.116 100 I CB 0.099 38.085 38.000 -0.024 0.000 1.182 100 I HN -0.283 nan 8.210 nan 0.000 0.459 101 V N 2.426 122.389 119.914 0.081 0.000 2.488 101 V HA 0.257 4.379 4.120 0.004 0.000 0.277 101 V C -0.015 176.194 176.094 0.191 0.000 1.046 101 V CA 0.177 62.528 62.300 0.085 0.000 0.986 101 V CB 1.008 32.813 31.823 -0.031 0.000 0.989 101 V HN 0.545 nan 8.190 nan 0.000 0.475 102 Q N 7.127 127.029 119.800 0.170 0.000 2.374 102 Q HA 0.372 4.714 4.340 0.004 0.000 0.250 102 Q C -2.816 173.247 176.000 0.105 0.000 0.918 102 Q CA -1.641 54.256 55.803 0.158 0.000 0.778 102 Q CB 3.084 31.906 28.738 0.139 0.000 1.328 102 Q HN 0.465 nan 8.270 nan 0.000 0.445 103 P HA 0.075 nan 4.420 nan 0.000 0.272 103 P C -0.540 176.767 177.300 0.011 0.000 1.230 103 P CA -0.076 63.032 63.100 0.013 0.000 0.788 103 P CB 0.755 32.444 31.700 -0.019 0.000 0.949 104 D N 1.194 121.590 120.400 -0.007 0.000 2.363 104 D HA 0.160 4.802 4.640 0.004 0.000 0.240 104 D C -1.998 174.306 176.300 0.007 0.000 1.236 104 D CA -0.813 53.189 54.000 0.003 0.000 0.927 104 D CB -0.828 39.974 40.800 0.002 0.000 1.150 104 D HN 0.235 nan 8.370 nan 0.000 0.458 105 P HA 0.219 nan 4.420 nan 0.000 0.274 105 P C -2.481 174.850 177.300 0.052 0.000 1.246 105 P CA -1.010 62.100 63.100 0.017 0.000 0.795 105 P CB -0.201 31.506 31.700 0.013 0.000 1.006 106 P HA 0.161 nan 4.420 nan 0.000 0.271 106 P C -0.573 176.789 177.300 0.103 0.000 1.244 106 P CA 0.317 63.505 63.100 0.146 0.000 0.793 106 P CB 0.413 32.215 31.700 0.171 0.000 0.984 107 L N 0.112 121.417 121.223 0.136 0.000 2.301 107 L HA 0.360 4.702 4.340 0.004 0.000 0.264 107 L C 0.540 177.479 176.870 0.114 0.000 1.016 107 L CA -0.802 54.098 54.840 0.099 0.000 0.821 107 L CB 1.144 43.251 42.059 0.081 0.000 1.346 107 L HN 0.480 nan 8.230 nan 0.000 0.429 108 E N 0.524 120.773 120.200 0.082 0.000 2.476 108 E HA -0.238 4.114 4.350 0.004 0.000 0.251 108 E C -0.592 176.063 176.600 0.093 0.000 1.130 108 E CA 0.062 56.505 56.400 0.072 0.000 0.736 108 E CB -1.056 28.676 29.700 0.053 0.000 1.298 108 E HN 0.224 nan 8.360 nan 0.000 0.400 109 L N 0.643 121.927 121.223 0.103 0.000 2.513 109 L HA 0.301 4.644 4.340 0.004 0.000 0.272 109 L C 0.085 177.001 176.870 0.076 0.000 1.187 109 L CA 1.114 56.025 54.840 0.117 0.000 0.895 109 L CB 0.573 42.668 42.059 0.060 0.000 1.147 109 L HN 0.185 nan 8.230 nan 0.000 0.483 110 A N 4.785 127.646 122.820 0.068 0.000 2.475 110 A HA 0.834 5.157 4.320 0.004 0.000 0.301 110 A C -1.450 176.154 177.584 0.033 0.000 1.059 110 A CA -0.576 51.486 52.037 0.042 0.000 0.710 110 A CB 1.836 20.851 19.000 0.024 0.000 1.288 110 A HN 0.506 nan 8.150 nan 0.000 0.408 111 V N 1.343 121.289 119.914 0.054 0.000 2.760 111 V HA 0.625 4.747 4.120 0.004 0.000 0.309 111 V C -0.543 175.609 176.094 0.097 0.000 1.077 111 V CA -0.409 61.933 62.300 0.070 0.000 0.910 111 V CB 1.968 33.831 31.823 0.066 0.000 1.008 111 V HN 0.979 nan 8.190 nan 0.000 0.424 112 E N 1.533 121.817 120.200 0.140 0.000 2.321 112 E HA 0.442 4.795 4.350 0.004 0.000 0.278 112 E C -1.627 175.041 176.600 0.113 0.000 0.902 112 E CA -0.536 55.947 56.400 0.138 0.000 0.758 112 E CB 2.948 32.768 29.700 0.200 0.000 1.213 112 E HN 0.504 nan 8.360 nan 0.000 0.426 113 V N 3.866 123.818 119.914 0.062 0.000 2.498 113 V HA 0.367 4.489 4.120 0.004 0.000 0.279 113 V C -0.906 175.140 176.094 -0.080 0.000 1.048 113 V CA 0.106 62.429 62.300 0.037 0.000 0.967 113 V CB 0.661 32.547 31.823 0.106 0.000 0.988 113 V HN 0.513 nan 8.190 nan 0.000 0.473 114 K N 5.720 125.941 120.400 -0.298 0.000 2.345 114 K HA 0.499 4.821 4.320 0.004 0.000 0.255 114 K C -1.119 175.233 176.600 -0.412 0.000 0.934 114 K CA -0.485 55.514 56.287 -0.480 0.000 0.801 114 K CB 2.285 34.197 32.500 -0.980 0.000 1.137 114 K HN 0.731 nan 8.250 nan 0.000 0.424 115 Q N 3.188 122.847 119.800 -0.236 0.000 2.674 115 Q HA 0.253 4.595 4.340 0.004 0.000 0.249 115 Q C -2.319 173.608 176.000 -0.122 0.000 1.011 115 Q CA -1.715 53.980 55.803 -0.181 0.000 0.734 115 Q CB 1.502 30.164 28.738 -0.126 0.000 1.201 115 Q HN 0.371 nan 8.270 nan 0.000 0.498 116 P HA 0.196 nan 4.420 nan 0.000 0.288 116 P C -0.723 176.547 177.300 -0.051 0.000 1.267 116 P CA -0.631 62.438 63.100 -0.052 0.000 0.815 116 P CB 1.129 32.827 31.700 -0.003 0.000 0.989 117 E N 0.684 120.858 120.200 -0.043 0.000 2.820 117 E HA 0.202 4.554 4.350 0.004 0.000 0.251 117 E C 1.329 177.907 176.600 -0.036 0.000 0.944 117 E CA 2.044 58.421 56.400 -0.038 0.000 0.955 117 E CB -1.232 28.450 29.700 -0.031 0.000 0.904 117 E HN 0.646 nan 8.360 nan 0.000 0.513 118 D N -0.958 119.419 120.400 -0.038 0.000 3.028 118 D HA -0.270 4.372 4.640 0.004 0.000 0.211 118 D C 0.583 176.862 176.300 -0.035 0.000 1.136 118 D CA 1.908 55.888 54.000 -0.034 0.000 0.987 118 D CB -1.913 38.870 40.800 -0.027 0.000 1.128 118 D HN 0.749 nan 8.370 nan 0.000 0.406 119 R N -0.643 119.834 120.500 -0.037 0.000 2.832 119 R HA 0.786 5.128 4.340 0.004 0.000 0.271 119 R C 0.376 176.653 176.300 -0.038 0.000 0.996 119 R CA -0.062 56.018 56.100 -0.033 0.000 0.977 119 R CB 0.566 30.850 30.300 -0.026 0.000 1.168 119 R HN 0.482 nan 8.270 nan 0.000 0.482 120 K N 2.499 122.881 120.400 -0.030 0.000 2.485 120 K HA 0.195 4.518 4.320 0.004 0.000 0.277 120 K C -1.962 174.624 176.600 -0.023 0.000 0.990 120 K CA -0.666 55.596 56.287 -0.042 0.000 0.994 120 K CB 0.833 33.325 32.500 -0.013 0.000 0.906 120 K HN 0.546 nan 8.250 nan 0.000 0.488 121 P HA 0.195 nan 4.420 nan 0.000 0.278 121 P C -1.450 175.845 177.300 -0.009 0.000 1.258 121 P CA -0.358 62.554 63.100 -0.313 0.000 0.811 121 P CB 0.492 31.625 31.700 -0.944 0.000 1.063 122 Y N -1.768 118.548 120.300 0.027 0.000 2.624 122 Y HA 0.626 5.179 4.550 0.004 0.000 0.334 122 Y C -1.811 174.246 175.900 0.261 0.000 1.155 122 Y CA -1.710 56.502 58.100 0.187 0.000 1.046 122 Y CB 0.520 39.020 38.460 0.066 0.000 1.316 122 Y HN 0.193 nan 8.280 nan 0.000 0.457 123 L N 3.861 125.284 121.223 0.333 0.000 2.276 123 L HA 0.350 4.692 4.340 0.004 0.000 0.286 123 L C -0.932 176.203 176.870 0.442 0.000 1.061 123 L CA -0.555 54.420 54.840 0.225 0.000 0.807 123 L CB 0.622 42.730 42.059 0.082 0.000 1.177 123 L HN 0.836 nan 8.230 nan 0.000 0.429 124 W N 8.164 129.543 121.300 0.131 0.000 2.314 124 W HA 0.495 5.158 4.660 0.004 0.000 0.310 124 W C -1.247 175.363 176.519 0.151 0.000 1.075 124 W CA -0.947 56.521 57.345 0.206 0.000 1.253 124 W CB 1.022 30.576 29.460 0.157 0.000 1.238 124 W HN 0.390 nan 8.180 nan 0.000 0.440 125 I N 7.096 127.647 120.570 -0.031 0.000 2.441 125 I HA 0.376 4.549 4.170 0.004 0.000 0.295 125 I C -0.107 175.795 176.117 -0.358 0.000 0.994 125 I CA -0.765 60.506 61.300 -0.048 0.000 1.144 125 I CB 1.820 39.948 38.000 0.214 0.000 1.314 125 I HN 0.267 nan 8.210 nan 0.000 0.445 126 K N 5.402 125.658 120.400 -0.239 0.000 2.502 126 K HA 0.609 4.931 4.320 0.004 0.000 0.257 126 K C -1.709 174.848 176.600 -0.072 0.000 0.938 126 K CA -0.753 55.242 56.287 -0.486 0.000 0.819 126 K CB 3.160 35.366 32.500 -0.490 0.000 1.333 126 K HN 0.700 nan 8.250 nan 0.000 0.434 127 W N -1.030 120.120 121.300 -0.249 0.000 2.923 127 W HA 0.605 5.267 4.660 0.004 0.000 0.373 127 W C -1.385 175.026 176.519 -0.180 0.000 1.205 127 W CA -0.701 56.529 57.345 -0.192 0.000 1.180 127 W CB 0.567 29.903 29.460 -0.207 0.000 1.477 127 W HN 0.286 nan 8.180 nan 0.000 0.581 128 S N 2.027 117.810 115.700 0.138 0.000 2.599 128 S HA 0.673 5.145 4.470 0.004 0.000 0.294 128 S C -2.602 172.141 174.600 0.240 0.000 1.094 128 S CA -1.283 56.966 58.200 0.082 0.000 0.931 128 S CB 2.206 65.441 63.200 0.058 0.000 1.093 128 S HN 0.326 nan 8.310 nan 0.000 0.488 129 P HA 0.285 nan 4.420 nan 0.000 0.272 129 P C -2.803 174.585 177.300 0.148 0.000 1.240 129 P CA -1.457 61.810 63.100 0.277 0.000 0.791 129 P CB -0.900 30.932 31.700 0.220 0.000 0.978 130 P HA -0.023 nan 4.420 nan 0.000 0.269 130 P C 1.101 178.404 177.300 0.005 0.000 1.215 130 P CA 0.296 63.416 63.100 0.034 0.000 0.780 130 P CB -0.003 31.688 31.700 -0.015 0.000 0.898 131 T N 0.967 115.523 114.554 0.004 0.000 2.995 131 T HA 0.006 4.359 4.350 0.004 0.000 0.269 131 T C 1.504 176.192 174.700 -0.020 0.000 1.091 131 T CA 0.824 62.925 62.100 0.001 0.000 1.128 131 T CB -0.597 68.276 68.868 0.008 0.000 0.891 131 T HN 0.233 nan 8.240 nan 0.000 0.492 132 L N 0.445 121.641 121.223 -0.044 0.000 2.599 132 L HA 0.381 4.724 4.340 0.004 0.000 0.230 132 L C 0.479 177.296 176.870 -0.089 0.000 1.141 132 L CA 0.199 55.009 54.840 -0.049 0.000 0.877 132 L CB 0.006 42.041 42.059 -0.039 0.000 1.009 132 L HN 0.277 nan 8.230 nan 0.000 0.447 133 I N -0.429 120.056 120.570 -0.142 0.000 2.460 133 I HA 0.133 4.305 4.170 0.004 0.000 0.298 133 I C -0.340 175.744 176.117 -0.054 0.000 0.989 133 I CA -0.429 60.717 61.300 -0.257 0.000 1.173 133 I CB 1.860 39.557 38.000 -0.506 0.000 1.338 133 I HN -0.170 nan 8.210 nan 0.000 0.456 134 D N 6.622 127.068 120.400 0.076 0.000 2.493 134 D HA 0.256 4.898 4.640 0.004 0.000 0.235 134 D C 0.655 177.092 176.300 0.229 0.000 1.117 134 D CA -0.186 53.910 54.000 0.159 0.000 0.930 134 D CB 0.739 41.661 40.800 0.203 0.000 1.010 134 D HN 0.394 nan 8.370 nan 0.000 0.514 135 L N 2.361 123.684 121.223 0.167 0.000 2.179 135 L HA -0.003 4.340 4.340 0.004 0.000 0.208 135 L C 2.321 179.280 176.870 0.149 0.000 1.096 135 L CA 0.548 55.496 54.840 0.180 0.000 0.779 135 L CB -0.053 42.094 42.059 0.147 0.000 0.922 135 L HN 0.201 nan 8.230 nan 0.000 0.443 136 K N 0.050 120.522 120.400 0.121 0.000 2.103 136 K HA -0.159 4.163 4.320 0.004 0.000 0.207 136 K C 2.034 178.695 176.600 0.102 0.000 1.048 136 K CA 1.989 58.333 56.287 0.095 0.000 0.930 136 K CB -0.293 32.250 32.500 0.072 0.000 0.716 136 K HN 0.442 nan 8.250 nan 0.000 0.444 137 T N -3.067 111.565 114.554 0.130 0.000 3.113 137 T HA 0.128 4.480 4.350 0.004 0.000 0.256 137 T C 1.398 176.198 174.700 0.167 0.000 1.131 137 T CA 0.597 62.778 62.100 0.135 0.000 1.074 137 T CB 0.295 69.250 68.868 0.145 0.000 0.944 137 T HN 0.371 nan 8.240 nan 0.000 0.516 138 G N 0.392 109.298 108.800 0.178 0.000 2.176 138 G HA2 -0.274 3.688 3.960 0.004 0.000 0.253 138 G HA3 -0.274 3.688 3.960 0.004 0.000 0.253 138 G C 0.642 175.672 174.900 0.217 0.000 0.979 138 G CA 0.235 45.430 45.100 0.159 0.000 0.641 138 G HN 0.558 nan 8.290 nan 0.000 0.530 139 W N -0.372 120.983 121.300 0.092 0.000 2.358 139 W HA 0.321 4.983 4.660 0.003 0.000 0.303 139 W C 0.340 176.926 176.519 0.112 0.000 1.208 139 W CA 1.047 58.454 57.345 0.104 0.000 1.274 139 W CB 0.072 29.602 29.460 0.116 0.000 1.138 139 W HN 0.185 nan 8.180 nan 0.000 0.515 140 F N 0.797 120.743 119.950 -0.006 0.000 2.522 140 F HA 0.370 4.899 4.527 0.004 0.000 0.324 140 F C -0.396 175.359 175.800 -0.074 0.000 1.077 140 F CA -0.290 57.632 58.000 -0.130 0.000 0.944 140 F CB 1.889 40.875 39.000 -0.023 0.000 1.175 140 F HN -0.496 nan 8.300 nan 0.000 0.468 141 T N 5.936 120.398 114.554 -0.154 0.000 2.879 141 T HA 0.541 4.893 4.350 0.004 0.000 0.290 141 T C -1.546 173.122 174.700 -0.054 0.000 0.993 141 T CA -0.497 61.571 62.100 -0.054 0.000 0.975 141 T CB 1.380 70.160 68.868 -0.147 0.000 0.981 141 T HN 0.229 nan 8.240 nan 0.000 0.439 142 L N 3.621 124.850 121.223 0.009 0.000 2.346 142 L HA 0.672 5.014 4.340 0.004 0.000 0.274 142 L C -0.692 175.999 176.870 -0.298 0.000 1.007 142 L CA -0.835 53.913 54.840 -0.153 0.000 0.818 142 L CB 1.541 43.467 42.059 -0.222 0.000 1.284 142 L HN 0.589 nan 8.230 nan 0.000 0.424 143 L N 3.338 124.336 121.223 -0.375 0.000 2.333 143 L HA 0.565 4.907 4.340 0.004 0.000 0.269 143 L C -1.315 175.336 176.870 -0.365 0.000 1.010 143 L CA -0.856 53.822 54.840 -0.269 0.000 0.818 143 L CB 1.900 43.922 42.059 -0.061 0.000 1.306 143 L HN 0.396 nan 8.230 nan 0.000 0.430 144 Y N -0.125 120.136 120.300 -0.065 0.000 2.545 144 Y HA 0.529 5.081 4.550 0.004 0.000 0.348 144 Y C -0.411 175.399 175.900 -0.150 0.000 1.002 144 Y CA -0.753 57.327 58.100 -0.034 0.000 1.039 144 Y CB 2.296 40.743 38.460 -0.023 0.000 1.271 144 Y HN 0.463 nan 8.280 nan 0.000 0.467 145 E N 1.826 122.021 120.200 -0.009 0.000 2.292 145 E HA 0.625 4.977 4.350 0.004 0.000 0.272 145 E C -1.678 174.830 176.600 -0.155 0.000 0.881 145 E CA -0.566 55.769 56.400 -0.108 0.000 0.754 145 E CB 1.889 31.415 29.700 -0.290 0.000 1.201 145 E HN 0.572 nan 8.360 nan 0.000 0.425 146 I N 3.335 123.821 120.570 -0.141 0.000 2.525 146 I HA 0.491 4.663 4.170 0.004 0.000 0.301 146 I C -0.277 175.860 176.117 0.034 0.000 0.992 146 I CA -0.684 60.555 61.300 -0.103 0.000 1.162 146 I CB 1.542 39.395 38.000 -0.244 0.000 1.332 146 I HN 0.454 nan 8.210 nan 0.000 0.458 147 R N 6.568 126.997 120.500 -0.119 0.000 2.744 147 R HA 0.912 5.254 4.340 0.004 0.000 0.279 147 R C -1.669 174.651 176.300 0.034 0.000 0.977 147 R CA -0.900 55.101 56.100 -0.164 0.000 0.906 147 R CB 1.991 31.883 30.300 -0.680 0.000 1.197 147 R HN 0.671 nan 8.270 nan 0.000 0.463 148 L N -1.205 120.200 121.223 0.302 0.000 2.465 148 L HA 0.764 5.107 4.340 0.004 0.000 0.257 148 L C -1.526 175.522 176.870 0.297 0.000 0.988 148 L CA -1.035 54.015 54.840 0.350 0.000 0.827 148 L CB 2.743 44.910 42.059 0.180 0.000 1.397 148 L HN 0.902 nan 8.230 nan 0.000 0.410 149 K N 1.913 122.360 120.400 0.078 0.000 2.598 149 K HA 0.589 4.912 4.320 0.004 0.000 0.271 149 K C -3.026 173.383 176.600 -0.317 0.000 0.947 149 K CA -1.212 54.907 56.287 -0.279 0.000 0.854 149 K CB 2.917 34.721 32.500 -1.161 0.000 1.401 149 K HN 0.478 nan 8.250 nan 0.000 0.415 150 P HA 0.116 nan 4.420 nan 0.000 0.277 150 P C -0.980 176.115 177.300 -0.342 0.000 1.240 150 P CA -0.262 62.557 63.100 -0.467 0.000 0.798 150 P CB 0.570 31.950 31.700 -0.533 0.000 0.979 151 E N 1.687 121.748 120.200 -0.231 0.000 2.413 151 E HA -0.069 4.283 4.350 0.004 0.000 0.263 151 E C 0.389 176.879 176.600 -0.185 0.000 1.015 151 E CA 0.401 56.691 56.400 -0.184 0.000 0.916 151 E CB 0.085 29.728 29.700 -0.094 0.000 0.947 151 E HN 0.417 nan 8.360 nan 0.000 0.440 152 K N -1.435 118.862 120.400 -0.172 0.000 3.583 152 K HA -0.203 4.119 4.320 0.004 0.000 0.287 152 K C -0.060 176.444 176.600 -0.159 0.000 1.269 152 K CA 0.666 56.870 56.287 -0.139 0.000 0.998 152 K CB -1.482 30.954 32.500 -0.108 0.000 1.284 152 K HN 0.598 nan 8.250 nan 0.000 0.472 153 A N 0.911 123.602 122.820 -0.214 0.000 2.462 153 A HA 0.537 4.859 4.320 0.004 0.000 0.243 153 A C 1.482 178.938 177.584 -0.214 0.000 1.076 153 A CA 0.732 52.647 52.037 -0.204 0.000 0.773 153 A CB 0.583 19.440 19.000 -0.238 0.000 1.010 153 A HN 0.400 nan 8.150 nan 0.000 0.493 154 A N 1.692 124.427 122.820 -0.143 0.000 2.016 154 A HA 0.159 4.482 4.320 0.004 0.000 0.217 154 A C 0.765 178.283 177.584 -0.112 0.000 1.162 154 A CA 0.993 52.965 52.037 -0.108 0.000 0.662 154 A CB -0.073 18.893 19.000 -0.056 0.000 0.812 154 A HN 0.834 nan 8.150 nan 0.000 0.450 155 E N -1.705 118.418 120.200 -0.128 0.000 2.222 155 E HA 0.356 4.709 4.350 0.004 0.000 0.267 155 E C -1.622 174.897 176.600 -0.135 0.000 0.884 155 E CA -0.809 55.552 56.400 -0.066 0.000 0.764 155 E CB 1.153 30.855 29.700 0.004 0.000 1.169 155 E HN 0.477 nan 8.360 nan 0.000 0.413 156 W N 1.892 123.156 121.300 -0.060 0.000 2.190 156 W HA 0.118 4.780 4.660 0.004 0.000 0.330 156 W C 0.390 176.879 176.519 -0.049 0.000 1.299 156 W CA -0.114 57.182 57.345 -0.081 0.000 1.215 156 W CB 0.478 29.839 29.460 -0.165 0.000 1.147 156 W HN 0.329 nan 8.180 nan 0.000 0.563 157 E N 3.171 123.495 120.200 0.208 0.000 2.227 157 E HA 0.372 4.724 4.350 0.004 0.000 0.282 157 E C -0.636 176.026 176.600 0.103 0.000 1.015 157 E CA -0.521 55.950 56.400 0.119 0.000 0.823 157 E CB 1.143 30.924 29.700 0.136 0.000 1.081 157 E HN 0.247 nan 8.360 nan 0.000 0.396 158 I N 3.222 123.772 120.570 -0.034 0.000 2.404 158 I HA 0.226 4.398 4.170 0.004 0.000 0.293 158 I C -0.218 175.804 176.117 -0.159 0.000 0.992 158 I CA -0.628 60.665 61.300 -0.011 0.000 1.149 158 I CB 1.064 39.075 38.000 0.019 0.000 1.315 158 I HN 0.401 nan 8.210 nan 0.000 0.446 159 H N 6.157 125.216 119.070 -0.018 0.000 2.589 159 H HA 0.250 4.808 4.556 0.004 0.000 0.335 159 H C -1.195 174.038 175.328 -0.160 0.000 1.019 159 H CA -0.589 55.404 56.048 -0.092 0.000 1.213 159 H CB 2.266 31.862 29.762 -0.277 0.000 1.472 159 H HN 0.458 nan 8.280 nan 0.000 0.508 160 F N 2.476 122.413 119.950 -0.021 0.000 2.445 160 F HA 0.344 4.874 4.527 0.004 0.000 0.359 160 F C 0.527 176.342 175.800 0.026 0.000 1.101 160 F CA -0.330 57.692 58.000 0.036 0.000 1.177 160 F CB 0.704 39.771 39.000 0.111 0.000 1.110 160 F HN 0.615 nan 8.300 nan 0.000 0.522 161 A N 5.006 127.531 122.820 -0.491 0.000 2.387 161 A HA 0.501 4.823 4.320 0.004 0.000 0.234 161 A C 1.389 178.874 177.584 -0.164 0.000 1.253 161 A CA 0.387 52.318 52.037 -0.176 0.000 0.894 161 A CB -1.125 17.916 19.000 0.069 0.000 0.963 161 A HN 1.431 nan 8.150 nan 0.000 0.508 162 G N 0.432 108.693 108.800 -0.899 0.000 2.611 162 G HA2 -0.376 3.587 3.960 0.004 0.000 0.301 162 G HA3 -0.376 3.587 3.960 0.004 0.000 0.301 162 G C 0.530 175.401 174.900 -0.049 0.000 1.233 162 G CA 0.639 45.467 45.100 -0.453 0.000 0.993 162 G HN 0.517 nan 8.290 nan 0.000 0.553 163 Q N 0.805 120.674 119.800 0.114 0.000 2.280 163 Q HA 0.161 4.504 4.340 0.004 0.000 0.201 163 Q C 1.068 177.232 176.000 0.274 0.000 0.890 163 Q CA 0.028 55.958 55.803 0.212 0.000 0.947 163 Q CB 0.370 29.186 28.738 0.130 0.000 1.081 163 Q HN 0.661 nan 8.270 nan 0.000 0.502 164 Q N 0.762 120.691 119.800 0.214 0.000 2.454 164 Q HA 0.049 4.392 4.340 0.004 0.000 0.247 164 Q C 0.693 176.593 176.000 -0.165 0.000 1.028 164 Q CA 0.654 56.490 55.803 0.055 0.000 0.910 164 Q CB 0.598 29.378 28.738 0.068 0.000 1.276 164 Q HN 0.124 nan 8.270 nan 0.000 0.489 165 T N -2.469 111.748 114.554 -0.562 0.000 3.215 165 T HA 0.208 4.560 4.350 0.004 0.000 0.271 165 T C -0.262 173.354 174.700 -1.806 0.000 1.012 165 T CA -0.434 60.807 62.100 -1.431 0.000 0.899 165 T CB -0.147 68.165 68.868 -0.927 0.000 1.089 165 T HN 0.691 nan 8.240 nan 0.000 0.552 166 E N -0.142 119.310 120.200 -1.247 0.000 2.430 166 E HA 0.726 5.079 4.350 0.004 0.000 0.279 166 E C -1.819 174.534 176.600 -0.412 0.000 1.003 166 E CA -1.252 54.503 56.400 -1.076 0.000 0.801 166 E CB 1.587 30.707 29.700 -0.967 0.000 1.313 166 E HN 0.098 nan 8.360 nan 0.000 0.459 167 F N 0.097 119.772 119.950 -0.457 0.000 2.678 167 F HA 0.483 5.013 4.527 0.004 0.000 0.308 167 F C -1.701 174.208 175.800 0.182 0.000 1.118 167 F CA -0.588 57.412 58.000 0.001 0.000 0.959 167 F CB 2.178 41.290 39.000 0.188 0.000 1.305 167 F HN 0.421 nan 8.300 nan 0.000 0.443 168 K N 5.158 125.481 120.400 -0.128 0.000 2.292 168 K HA 0.696 5.019 4.320 0.004 0.000 0.257 168 K C -1.416 175.193 176.600 0.015 0.000 0.940 168 K CA -0.611 55.758 56.287 0.138 0.000 0.811 168 K CB 2.377 34.800 32.500 -0.128 0.000 1.120 168 K HN 0.475 nan 8.250 nan 0.000 0.428 169 I N 4.163 124.849 120.570 0.194 0.000 2.465 169 I HA 0.163 4.335 4.170 0.004 0.000 0.291 169 I C 0.478 176.690 176.117 0.159 0.000 1.014 169 I CA -0.595 60.761 61.300 0.092 0.000 1.093 169 I CB 1.612 39.596 38.000 -0.028 0.000 1.267 169 I HN 0.486 nan 8.210 nan 0.000 0.431 170 L N 2.642 123.945 121.223 0.134 0.000 2.362 170 L HA 0.220 4.562 4.340 0.004 0.000 0.204 170 L C 0.866 177.842 176.870 0.176 0.000 1.060 170 L CA 0.943 55.889 54.840 0.176 0.000 0.827 170 L CB -0.368 41.758 42.059 0.112 0.000 1.027 170 L HN 0.423 nan 8.230 nan 0.000 0.474 171 S N 2.033 117.797 115.700 0.106 0.000 2.464 171 S HA 0.561 5.033 4.470 0.004 0.000 0.313 171 S C -0.053 174.507 174.600 -0.067 0.000 1.078 171 S CA -0.188 58.052 58.200 0.066 0.000 1.096 171 S CB 0.239 63.471 63.200 0.053 0.000 1.032 171 S HN 0.055 nan 8.310 nan 0.000 0.498 172 L N 2.531 123.714 121.223 -0.068 0.000 2.354 172 L HA 0.509 4.851 4.340 0.004 0.000 0.264 172 L C -0.395 176.385 176.870 -0.149 0.000 1.008 172 L CA -1.007 53.664 54.840 -0.282 0.000 0.819 172 L CB 1.780 43.515 42.059 -0.541 0.000 1.339 172 L HN 0.567 nan 8.230 nan 0.000 0.420 173 H N 1.493 120.660 119.070 0.161 0.000 2.668 173 H HA 0.203 4.762 4.556 0.004 0.000 0.303 173 H C -2.225 173.133 175.328 0.050 0.000 1.074 173 H CA -1.572 54.552 56.048 0.128 0.000 1.406 173 H CB 0.805 30.645 29.762 0.130 0.000 1.442 173 H HN 0.255 nan 8.280 nan 0.000 0.482 174 P HA -0.017 nan 4.420 nan 0.000 0.268 174 P C 1.026 178.377 177.300 0.084 0.000 1.205 174 P CA 0.815 63.981 63.100 0.111 0.000 0.771 174 P CB 0.804 32.620 31.700 0.193 0.000 0.858 175 G N 0.619 109.450 108.800 0.052 0.000 2.245 175 G HA2 -0.283 3.679 3.960 0.004 0.000 0.264 175 G HA3 -0.283 3.679 3.960 0.004 0.000 0.264 175 G C 0.351 175.260 174.900 0.015 0.000 0.985 175 G CA 0.279 45.400 45.100 0.034 0.000 0.625 175 G HN 0.647 nan 8.290 nan 0.000 0.536 176 Q N 0.723 120.539 119.800 0.026 0.000 2.259 176 Q HA 0.634 4.976 4.340 0.004 0.000 0.246 176 Q C 0.214 176.192 176.000 -0.035 0.000 0.920 176 Q CA -0.349 55.420 55.803 -0.056 0.000 0.895 176 Q CB 0.762 29.432 28.738 -0.113 0.000 1.220 176 Q HN 0.426 nan 8.270 nan 0.000 0.439 177 K N 2.847 123.183 120.400 -0.106 0.000 2.159 177 K HA 0.308 4.631 4.320 0.004 0.000 0.266 177 K C -1.374 175.161 176.600 -0.109 0.000 0.975 177 K CA -0.452 55.835 56.287 -0.000 0.000 0.865 177 K CB 0.576 33.091 32.500 0.025 0.000 1.087 177 K HN 0.607 nan 8.250 nan 0.000 0.446 178 Y N 2.652 122.969 120.300 0.028 0.000 2.468 178 Y HA 0.368 4.921 4.550 0.004 0.000 0.342 178 Y C -0.561 175.342 175.900 0.005 0.000 1.021 178 Y CA -0.979 57.119 58.100 -0.003 0.000 1.079 178 Y CB 1.535 39.981 38.460 -0.023 0.000 1.226 178 Y HN 0.406 nan 8.280 nan 0.000 0.460 179 L N 2.953 124.231 121.223 0.092 0.000 2.295 179 L HA 0.631 4.974 4.340 0.004 0.000 0.285 179 L C -0.735 176.161 176.870 0.043 0.000 1.035 179 L CA -0.457 54.335 54.840 -0.080 0.000 0.806 179 L CB 1.396 43.424 42.059 -0.051 0.000 1.214 179 L HN 0.333 nan 8.230 nan 0.000 0.426 180 V N 3.203 123.066 119.914 -0.085 0.000 2.680 180 V HA 0.622 4.744 4.120 0.004 0.000 0.309 180 V C -0.364 175.649 176.094 -0.135 0.000 1.052 180 V CA -0.708 61.567 62.300 -0.041 0.000 0.908 180 V CB 1.920 33.724 31.823 -0.032 0.000 1.001 180 V HN 0.767 nan 8.190 nan 0.000 0.431 181 Q N 1.449 121.137 119.800 -0.186 0.000 2.495 181 Q HA 0.814 5.157 4.340 0.004 0.000 0.287 181 Q C -1.694 174.284 176.000 -0.037 0.000 1.078 181 Q CA -0.729 54.975 55.803 -0.165 0.000 0.793 181 Q CB 3.243 31.780 28.738 -0.335 0.000 1.459 181 Q HN 0.536 nan 8.270 nan 0.000 0.422 182 V N 0.926 120.880 119.914 0.068 0.000 2.876 182 V HA 0.807 4.929 4.120 0.004 0.000 0.312 182 V C -1.596 174.475 176.094 -0.039 0.000 1.085 182 V CA -0.415 61.840 62.300 -0.074 0.000 0.945 182 V CB 2.117 33.569 31.823 -0.618 0.000 1.017 182 V HN 0.858 nan 8.190 nan 0.000 0.428 183 R N 4.114 124.428 120.500 -0.311 0.000 2.831 183 R HA 0.959 5.302 4.340 0.004 0.000 0.266 183 R C -1.190 175.084 176.300 -0.044 0.000 1.051 183 R CA -0.402 55.471 56.100 -0.379 0.000 0.943 183 R CB 1.484 31.135 30.300 -1.082 0.000 1.228 183 R HN 1.046 nan 8.270 nan 0.000 0.467 184 C N -0.873 118.499 119.300 0.119 0.000 3.173 184 C HA 0.847 5.309 4.460 0.004 0.000 0.310 184 C C -1.422 173.558 174.990 -0.017 0.000 1.306 184 C CA -0.940 58.130 59.018 0.086 0.000 1.426 184 C CB 1.809 29.441 27.740 -0.181 0.000 1.800 184 C HN 1.132 nan 8.230 nan 0.000 0.470 185 K N 0.347 120.501 120.400 -0.410 0.000 2.508 185 K HA 0.864 5.187 4.320 0.004 0.000 0.260 185 K C -3.318 173.052 176.600 -0.384 0.000 0.949 185 K CA -1.356 54.612 56.287 -0.532 0.000 0.834 185 K CB 1.890 33.640 32.500 -1.250 0.000 1.365 185 K HN 0.429 nan 8.250 nan 0.000 0.437 186 P HA 0.016 nan 4.420 nan 0.000 0.273 186 P C -0.247 176.813 177.300 -0.401 0.000 1.250 186 P CA -0.153 62.739 63.100 -0.347 0.000 0.793 186 P CB 0.398 31.797 31.700 -0.501 0.000 1.011 187 D N -0.154 120.011 120.400 -0.390 0.000 2.133 187 D HA -0.150 4.492 4.640 0.004 0.000 0.192 187 D C 0.357 176.473 176.300 -0.306 0.000 1.001 187 D CA 1.563 55.380 54.000 -0.305 0.000 0.844 187 D CB -1.019 39.617 40.800 -0.274 0.000 0.944 187 D HN 0.434 nan 8.370 nan 0.000 0.447 188 A N -0.829 121.779 122.820 -0.354 0.000 2.332 188 A HA 0.745 5.067 4.320 0.004 0.000 0.300 188 A C 0.386 177.766 177.584 -0.340 0.000 1.153 188 A CA 0.001 51.859 52.037 -0.298 0.000 0.764 188 A CB 1.303 20.174 19.000 -0.216 0.000 1.174 188 A HN 0.704 nan 8.150 nan 0.000 0.467 189 G N 0.762 109.334 108.800 -0.380 0.000 2.291 189 G HA2 0.282 4.244 3.960 0.004 0.000 0.249 189 G HA3 0.282 4.244 3.960 0.004 0.000 0.249 189 G C -1.446 173.076 174.900 -0.630 0.000 1.340 189 G CA -0.716 44.121 45.100 -0.439 0.000 1.017 189 G HN 0.736 nan 8.290 nan 0.000 0.470 190 Y N -0.406 119.806 120.300 -0.147 0.000 2.420 190 Y HA 0.611 5.163 4.550 0.004 0.000 0.334 190 Y C 0.324 176.137 175.900 -0.146 0.000 1.094 190 Y CA -0.395 57.638 58.100 -0.112 0.000 1.126 190 Y CB 1.214 39.665 38.460 -0.015 0.000 1.217 190 Y HN 0.590 nan 8.280 nan 0.000 0.462 191 W N 2.293 123.602 121.300 0.015 0.000 2.210 191 W HA 0.243 4.905 4.660 0.004 0.000 0.330 191 W C 0.645 177.104 176.519 -0.100 0.000 1.334 191 W CA -0.192 57.090 57.345 -0.105 0.000 1.227 191 W CB 0.575 29.916 29.460 -0.199 0.000 1.178 191 W HN 0.572 nan 8.180 nan 0.000 0.560 192 S N 2.804 118.590 115.700 0.143 0.000 2.580 192 S HA 0.495 4.968 4.470 0.004 0.000 0.266 192 S C 0.361 174.916 174.600 -0.075 0.000 1.354 192 S CA -0.643 57.575 58.200 0.030 0.000 1.008 192 S CB 0.662 63.861 63.200 -0.001 0.000 0.898 192 S HN 0.735 nan 8.310 nan 0.000 0.555 193 A N 0.990 123.772 122.820 -0.063 0.000 2.507 193 A HA 0.252 4.575 4.320 0.004 0.000 0.235 193 A C 0.027 177.528 177.584 -0.138 0.000 1.070 193 A CA -0.418 51.569 52.037 -0.083 0.000 0.768 193 A CB -0.550 18.445 19.000 -0.009 0.000 1.011 193 A HN 0.794 nan 8.150 nan 0.000 0.502 194 W N 1.584 122.813 121.300 -0.118 0.000 2.193 194 W HA 0.306 4.969 4.660 0.004 0.000 0.338 194 W C 1.296 177.739 176.519 -0.126 0.000 1.310 194 W CA 0.675 57.918 57.345 -0.171 0.000 1.243 194 W CB 0.456 29.758 29.460 -0.263 0.000 1.165 194 W HN 0.885 nan 8.180 nan 0.000 0.566 195 S N 3.463 119.248 115.700 0.141 0.000 2.580 195 S HA 0.290 4.763 4.470 0.004 0.000 0.266 195 S C -2.142 172.484 174.600 0.044 0.000 1.354 195 S CA -1.390 56.848 58.200 0.063 0.000 1.008 195 S CB 0.226 63.442 63.200 0.027 0.000 0.898 195 S HN 0.193 nan 8.310 nan 0.000 0.555 196 P HA 0.254 nan 4.420 nan 0.000 0.269 196 P C -0.586 176.686 177.300 -0.046 0.000 1.217 196 P CA -0.189 62.916 63.100 0.008 0.000 0.783 196 P CB 0.038 31.757 31.700 0.032 0.000 0.898 197 A N 1.465 124.221 122.820 -0.107 0.000 2.388 197 A HA 0.527 4.849 4.320 0.004 0.000 0.257 197 A C 0.449 177.846 177.584 -0.312 0.000 1.095 197 A CA 0.006 51.866 52.037 -0.296 0.000 0.791 197 A CB -0.415 18.252 19.000 -0.554 0.000 1.029 197 A HN 0.615 nan 8.150 nan 0.000 0.489 198 T N -0.665 113.712 114.554 -0.295 0.000 2.895 198 T HA 0.732 5.085 4.350 0.004 0.000 0.283 198 T C -0.608 173.894 174.700 -0.330 0.000 1.014 198 T CA -0.408 61.589 62.100 -0.172 0.000 1.037 198 T CB 0.694 69.549 68.868 -0.022 0.000 1.006 198 T HN 0.283 nan 8.240 nan 0.000 0.468 199 F N 1.363 121.347 119.950 0.057 0.000 2.480 199 F HA 0.779 5.308 4.527 0.004 0.000 0.329 199 F C -0.175 175.662 175.800 0.062 0.000 1.091 199 F CA -1.297 56.739 58.000 0.060 0.000 0.972 199 F CB 1.883 40.907 39.000 0.041 0.000 1.150 199 F HN 0.555 nan 8.300 nan 0.000 0.467 200 I N 2.354 123.069 120.570 0.242 0.000 2.607 200 I HA 0.294 4.467 4.170 0.004 0.000 0.290 200 I C -1.381 174.834 176.117 0.164 0.000 1.129 200 I CA -0.480 60.921 61.300 0.167 0.000 1.042 200 I CB 1.783 39.849 38.000 0.111 0.000 1.242 200 I HN 0.413 nan 8.210 nan 0.000 0.421 201 Q N 7.008 126.876 119.800 0.113 0.000 2.296 201 Q HA 0.414 4.757 4.340 0.004 0.000 0.257 201 Q C -0.791 175.240 176.000 0.053 0.000 0.942 201 Q CA -0.609 55.243 55.803 0.083 0.000 0.939 201 Q CB 1.780 30.551 28.738 0.056 0.000 1.198 201 Q HN 0.459 nan 8.270 nan 0.000 0.429 202 I N 6.544 127.134 120.570 0.034 0.000 2.379 202 I HA 0.165 4.337 4.170 0.004 0.000 0.290 202 I C -1.894 174.205 176.117 -0.031 0.000 1.063 202 I CA -2.655 58.586 61.300 -0.098 0.000 1.351 202 I CB 0.236 38.081 38.000 -0.260 0.000 1.410 202 I HN 0.202 nan 8.210 nan 0.000 0.505 203 P HA 0.077 nan 4.420 nan 0.000 0.267 203 P C 0.753 178.127 177.300 0.123 0.000 1.200 203 P CA 0.015 63.170 63.100 0.092 0.000 0.772 203 P CB 0.703 32.477 31.700 0.124 0.000 0.855 204 S N 1.316 117.073 115.700 0.094 0.000 2.387 204 S HA -0.210 4.262 4.470 0.004 0.000 0.230 204 S C 0.655 175.331 174.600 0.126 0.000 1.035 204 S CA 2.098 60.356 58.200 0.096 0.000 1.014 204 S CB -1.091 62.147 63.200 0.062 0.000 0.836 204 S HN 0.726 nan 8.310 nan 0.000 0.466 205 D N 0.214 120.687 120.400 0.122 0.000 3.085 205 D HA 0.322 4.965 4.640 0.004 0.000 0.243 205 D C -0.188 176.198 176.300 0.144 0.000 1.232 205 D CA -0.271 53.793 54.000 0.107 0.000 0.913 205 D CB -0.433 40.407 40.800 0.066 0.000 1.108 205 D HN 0.266 nan 8.370 nan 0.000 0.468 206 F N 0.000 119.967 119.950 0.028 0.000 2.286 206 F HA 0.000 4.529 4.527 0.004 0.000 0.279 206 F CA 0.000 58.016 58.000 0.026 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