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 3pp9_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLLIRELETN DLDNFPEIDD SFIVNARLXL SLXXXXXRIE YTVEDVPSYE DATA SEQUENCE KSYLXXXNEE LVYNEYINKP NQIIYIALLH NQIIGFIVLK KNWNNYAYIE DATA SEQUENCE DITVDKKYRT LGVGKRLIAQ AKQWAKEGNX PGIXLETQNN NVAACKFYEK DATA SEQUENCE CGFVIGGFDF LVYKGLNXXS DEVAIYWYLH FD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 L N 4.185 125.391 121.223 -0.028 0.000 3.206 3 L HA 0.681 5.020 4.340 -0.001 0.000 0.260 3 L C -2.535 174.311 176.870 -0.040 0.000 0.959 3 L CA -0.423 54.391 54.840 -0.042 0.000 1.061 3 L CB 1.621 43.659 42.059 -0.035 0.000 1.760 3 L HN 0.761 nan 8.230 nan 0.000 0.495 4 L N 5.815 127.008 121.223 -0.050 0.000 2.333 4 L HA 0.751 5.091 4.340 -0.001 0.000 0.280 4 L C -1.286 175.564 176.870 -0.032 0.000 1.004 4 L CA -0.095 54.722 54.840 -0.038 0.000 0.820 4 L CB 1.451 43.486 42.059 -0.040 0.000 1.247 4 L HN 0.574 nan 8.230 nan 0.000 0.416 5 I N 5.735 126.293 120.570 -0.020 0.000 2.418 5 I HA 0.566 4.735 4.170 -0.001 0.000 0.287 5 I C -0.348 175.789 176.117 0.033 0.000 1.008 5 I CA -0.544 60.753 61.300 -0.006 0.000 1.104 5 I CB 1.493 39.464 38.000 -0.048 0.000 1.264 5 I HN 0.664 nan 8.210 nan 0.000 0.438 6 R N 4.991 125.552 120.500 0.103 0.000 2.739 6 R HA 0.338 4.678 4.340 -0.001 0.000 0.271 6 R C -0.908 175.552 176.300 0.266 0.000 1.010 6 R CA -0.687 55.513 56.100 0.167 0.000 0.897 6 R CB 2.225 32.574 30.300 0.083 0.000 1.236 6 R HN 0.645 nan 8.270 nan 0.000 0.466 7 E N 2.060 122.414 120.200 0.258 0.000 2.398 7 E HA 0.021 4.370 4.350 -0.001 0.000 0.263 7 E C -0.816 175.783 176.600 -0.002 0.000 1.046 7 E CA -0.434 55.986 56.400 0.034 0.000 0.908 7 E CB 0.728 30.416 29.700 -0.021 0.000 0.963 7 E HN 0.355 nan 8.360 nan 0.000 0.431 8 L N 3.520 124.702 121.223 -0.070 0.000 2.416 8 L HA 0.180 4.520 4.340 -0.001 0.000 0.272 8 L C -0.519 176.344 176.870 -0.013 0.000 1.161 8 L CA 0.698 55.521 54.840 -0.029 0.000 0.845 8 L CB 0.771 42.788 42.059 -0.069 0.000 1.119 8 L HN 0.596 nan 8.230 nan 0.000 0.464 9 E N 1.083 121.291 120.200 0.012 0.000 2.359 9 E HA 0.259 4.608 4.350 -0.001 0.000 0.266 9 E C 0.620 177.235 176.600 0.026 0.000 0.920 9 E CA 0.165 56.575 56.400 0.017 0.000 0.788 9 E CB 1.527 31.238 29.700 0.020 0.000 1.279 9 E HN 0.753 nan 8.360 nan 0.000 0.438 10 T N -1.433 113.136 114.554 0.025 0.000 2.699 10 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 10 T C 1.091 175.811 174.700 0.032 0.000 1.036 10 T CA 1.836 63.952 62.100 0.027 0.000 1.147 10 T CB -0.418 68.463 68.868 0.022 0.000 0.862 10 T HN 0.442 nan 8.240 nan 0.000 0.446 11 N N 1.294 120.011 118.700 0.028 0.000 2.519 11 N HA -0.072 4.667 4.740 -0.001 0.000 0.186 11 N C 0.961 176.492 175.510 0.036 0.000 1.062 11 N CA 0.888 53.955 53.050 0.027 0.000 0.910 11 N CB -0.074 38.424 38.487 0.019 0.000 0.958 11 N HN 0.507 nan 8.380 nan 0.000 0.445 12 D N 0.621 121.050 120.400 0.050 0.000 2.271 12 D HA 0.013 4.653 4.640 -0.001 0.000 0.206 12 D C 2.038 178.426 176.300 0.147 0.000 0.967 12 D CA 0.283 54.329 54.000 0.077 0.000 0.867 12 D CB -0.001 40.851 40.800 0.086 0.000 0.960 12 D HN 0.233 nan 8.370 nan 0.000 0.509 13 L N 1.642 122.935 121.223 0.116 0.000 1.970 13 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 13 L C 2.264 179.202 176.870 0.115 0.000 1.071 13 L CA 1.639 56.544 54.840 0.109 0.000 0.751 13 L CB -0.766 41.324 42.059 0.051 0.000 0.889 13 L HN 0.038 nan 8.230 nan 0.000 0.432 14 D N -0.411 120.034 120.400 0.075 0.000 2.157 14 D HA -0.292 4.347 4.640 -0.001 0.000 0.191 14 D C 1.253 177.599 176.300 0.077 0.000 1.004 14 D CA 1.621 55.658 54.000 0.061 0.000 0.854 14 D CB -0.675 40.149 40.800 0.041 0.000 0.936 14 D HN 0.239 nan 8.370 nan 0.000 0.446 15 N N -0.817 117.933 118.700 0.083 0.000 2.914 15 N HA 0.130 4.869 4.740 -0.001 0.000 0.304 15 N C -1.734 173.828 175.510 0.086 0.000 1.727 15 N CA -0.669 52.423 53.050 0.071 0.000 0.986 15 N CB -0.707 37.798 38.487 0.029 0.000 1.297 15 N HN 0.076 nan 8.380 nan 0.000 0.490 16 F N 2.816 122.757 119.950 -0.015 0.000 2.405 16 F HA 0.534 5.061 4.527 -0.001 0.000 0.355 16 F C -1.562 174.232 175.800 -0.010 0.000 1.121 16 F CA -1.514 56.466 58.000 -0.034 0.000 1.112 16 F CB 0.800 39.769 39.000 -0.052 0.000 1.126 16 F HN 0.231 nan 8.300 nan 0.000 0.481 17 P HA 0.054 nan 4.420 nan 0.000 0.272 17 P C -1.444 175.937 177.300 0.136 0.000 1.240 17 P CA -0.412 62.684 63.100 -0.007 0.000 0.791 17 P CB 0.572 32.211 31.700 -0.100 0.000 0.978 18 E N 1.672 121.949 120.200 0.128 0.000 1.865 18 E HA 0.284 4.633 4.350 -0.001 0.000 0.269 18 E C -0.220 176.473 176.600 0.156 0.000 1.177 18 E CA -0.469 56.029 56.400 0.162 0.000 0.932 18 E CB -0.412 29.359 29.700 0.119 0.000 1.066 18 E HN 0.314 nan 8.360 nan 0.000 0.405 19 I N 2.564 123.266 120.570 0.221 0.000 2.588 19 I HA -0.029 4.140 4.170 -0.001 0.000 0.283 19 I C 0.574 176.797 176.117 0.176 0.000 1.119 19 I CA -0.160 61.265 61.300 0.209 0.000 1.419 19 I CB 0.540 38.733 38.000 0.321 0.000 1.394 19 I HN 0.553 nan 8.210 nan 0.000 0.562 20 D N 6.291 126.766 120.400 0.125 0.000 2.393 20 D HA 0.014 4.653 4.640 -0.001 0.000 0.232 20 D C 0.147 176.500 176.300 0.088 0.000 1.192 20 D CA -0.349 53.707 54.000 0.093 0.000 0.882 20 D CB 0.578 41.413 40.800 0.058 0.000 1.038 20 D HN 0.479 nan 8.370 nan 0.000 0.499 21 D N 1.234 121.704 120.400 0.117 0.000 2.427 21 D HA -0.022 4.617 4.640 -0.001 0.000 0.224 21 D C 0.028 176.434 176.300 0.176 0.000 1.157 21 D CA -0.432 53.643 54.000 0.125 0.000 0.828 21 D CB -0.417 40.487 40.800 0.174 0.000 0.974 21 D HN 0.149 nan 8.370 nan 0.000 0.498 22 S N 0.203 115.968 115.700 0.109 0.000 2.592 22 S HA 0.579 5.049 4.470 -0.001 0.000 0.271 22 S C -0.042 174.630 174.600 0.120 0.000 1.326 22 S CA -0.755 57.478 58.200 0.056 0.000 1.024 22 S CB 0.357 63.546 63.200 -0.019 0.000 0.921 22 S HN 0.334 nan 8.310 nan 0.000 0.527 23 F N -1.287 118.629 119.950 -0.058 0.000 2.645 23 F HA 0.722 5.248 4.527 -0.001 0.000 0.310 23 F C -1.231 174.492 175.800 -0.128 0.000 1.102 23 F CA -1.687 56.253 58.000 -0.100 0.000 0.952 23 F CB 0.860 39.789 39.000 -0.119 0.000 1.326 23 F HN 0.464 nan 8.300 nan 0.000 0.456 24 I N 2.804 123.377 120.570 0.005 0.000 2.342 24 I HA 0.387 4.557 4.170 -0.001 0.000 0.291 24 I C -0.713 175.337 176.117 -0.110 0.000 1.010 24 I CA -1.143 60.076 61.300 -0.134 0.000 1.308 24 I CB 1.681 39.635 38.000 -0.078 0.000 1.400 24 I HN 0.423 nan 8.210 nan 0.000 0.488 25 V N 6.875 126.558 119.914 -0.386 0.000 2.364 25 V HA 0.179 4.299 4.120 -0.001 0.000 0.272 25 V C 0.319 176.253 176.094 -0.268 0.000 1.036 25 V CA -0.315 61.765 62.300 -0.367 0.000 0.880 25 V CB 0.968 32.285 31.823 -0.843 0.000 0.991 25 V HN 0.931 nan 8.190 nan 0.000 0.460 26 N N 3.009 121.648 118.700 -0.102 0.000 2.143 26 N HA 0.510 5.250 4.740 -0.001 0.000 0.229 26 N C -0.372 175.134 175.510 -0.006 0.000 1.294 26 N CA 0.429 53.452 53.050 -0.045 0.000 0.883 26 N CB 1.327 39.794 38.487 -0.034 0.000 1.148 26 N HN 0.643 nan 8.380 nan 0.000 0.511 27 A N 0.401 123.219 122.820 -0.002 0.000 2.511 27 A HA 0.829 5.149 4.320 -0.001 0.000 0.293 27 A C -1.598 175.996 177.584 0.016 0.000 1.098 27 A CA -0.972 51.074 52.037 0.015 0.000 0.643 27 A CB 1.210 20.220 19.000 0.017 0.000 1.302 27 A HN 0.371 nan 8.150 nan 0.000 0.446 28 R N 0.025 120.535 120.500 0.017 0.000 2.707 28 R HA 0.789 5.129 4.340 -0.001 0.000 0.272 28 R C -1.424 174.870 176.300 -0.010 0.000 1.011 28 R CA -0.841 55.263 56.100 0.006 0.000 0.893 28 R CB 0.961 31.274 30.300 0.022 0.000 1.233 28 R HN 0.563 nan 8.270 nan 0.000 0.464 32 S N 0.655 116.344 115.700 -0.017 0.000 2.643 32 S HA 0.933 5.403 4.470 -0.001 0.000 0.270 32 S C -1.415 173.304 174.600 0.199 0.000 1.166 32 S CA -0.775 57.502 58.200 0.128 0.000 0.815 32 S CB 2.557 65.801 63.200 0.074 0.000 1.139 32 S HN 0.784 nan 8.310 nan 0.000 0.472 40 I N 2.525 123.163 120.570 0.112 0.000 2.452 40 I HA 0.114 4.283 4.170 -0.001 0.000 0.287 40 I C 0.298 176.483 176.117 0.114 0.000 1.079 40 I CA 0.354 61.754 61.300 0.167 0.000 1.387 40 I CB 0.420 38.568 38.000 0.246 0.000 1.404 40 I HN 0.265 nan 8.210 nan 0.000 0.522 41 E N 6.272 126.527 120.200 0.091 0.000 2.370 41 E HA 0.612 4.961 4.350 -0.001 0.000 0.259 41 E C -1.244 175.400 176.600 0.073 0.000 0.947 41 E CA -0.636 55.778 56.400 0.023 0.000 0.809 41 E CB 2.558 32.228 29.700 -0.049 0.000 1.300 41 E HN 0.496 nan 8.360 nan 0.000 0.419 42 Y N -2.972 117.319 120.300 -0.016 0.000 2.713 42 Y HA 0.616 5.166 4.550 -0.001 0.000 0.335 42 Y C -0.871 175.026 175.900 -0.005 0.000 1.222 42 Y CA -1.132 56.947 58.100 -0.034 0.000 1.061 42 Y CB 0.795 39.225 38.460 -0.050 0.000 1.314 42 Y HN 0.383 nan 8.280 nan 0.000 0.453 43 T N -0.669 114.032 114.554 0.244 0.000 2.908 43 T HA 0.755 5.105 4.350 -0.001 0.000 0.290 43 T C -1.335 173.520 174.700 0.258 0.000 1.034 43 T CA -0.884 61.319 62.100 0.170 0.000 1.010 43 T CB 1.646 70.556 68.868 0.071 0.000 1.068 43 T HN 0.716 nan 8.240 nan 0.000 0.481 44 V N 2.110 122.146 119.914 0.203 0.000 2.394 44 V HA 0.509 4.628 4.120 -0.001 0.000 0.282 44 V C 0.166 176.309 176.094 0.082 0.000 1.031 44 V CA -0.593 61.795 62.300 0.147 0.000 0.881 44 V CB 1.086 32.999 31.823 0.149 0.000 0.982 44 V HN 1.024 nan 8.190 nan 0.000 0.451 45 E N 4.157 124.392 120.200 0.058 0.000 2.176 45 E HA 0.301 4.650 4.350 -0.001 0.000 0.267 45 E C -0.918 175.703 176.600 0.036 0.000 0.893 45 E CA -0.786 55.639 56.400 0.042 0.000 0.761 45 E CB 1.292 31.013 29.700 0.035 0.000 1.133 45 E HN 0.879 nan 8.360 nan 0.000 0.409 46 D N 2.795 123.215 120.400 0.032 0.000 2.362 46 D HA 0.188 4.828 4.640 -0.001 0.000 0.242 46 D C 0.197 176.517 176.300 0.034 0.000 1.132 46 D CA -0.276 53.742 54.000 0.029 0.000 0.907 46 D CB 1.451 42.266 40.800 0.025 0.000 1.195 46 D HN 0.199 nan 8.370 nan 0.000 0.429 47 V N -3.856 116.082 119.914 0.040 0.000 3.159 47 V HA 0.563 4.683 4.120 -0.001 0.000 0.308 47 V C -2.986 173.150 176.094 0.070 0.000 1.190 47 V CA -2.299 60.036 62.300 0.058 0.000 1.037 47 V CB 1.126 32.999 31.823 0.083 0.000 1.060 47 V HN 0.355 nan 8.190 nan 0.000 0.437 48 P HA 0.195 nan 4.420 nan 0.000 0.262 48 P C -0.050 177.345 177.300 0.158 0.000 1.199 48 P CA 0.626 63.781 63.100 0.093 0.000 0.763 48 P CB 0.471 32.216 31.700 0.075 0.000 0.790 49 S N 3.446 119.204 115.700 0.097 0.000 2.564 49 S HA 0.452 4.921 4.470 -0.001 0.000 0.278 49 S C -0.675 174.012 174.600 0.145 0.000 1.333 49 S CA -0.081 58.155 58.200 0.060 0.000 1.048 49 S CB -0.386 62.815 63.200 0.002 0.000 0.900 49 S HN 0.420 nan 8.310 nan 0.000 0.505 50 Y N 0.622 120.894 120.300 -0.045 0.000 2.656 50 Y HA 0.668 5.217 4.550 -0.001 0.000 0.334 50 Y C -0.985 174.849 175.900 -0.110 0.000 1.179 50 Y CA -1.221 56.839 58.100 -0.068 0.000 1.050 50 Y CB 0.624 39.044 38.460 -0.066 0.000 1.308 50 Y HN 0.497 nan 8.280 nan 0.000 0.456 51 E N 1.630 121.805 120.200 -0.042 0.000 2.212 51 E HA 0.607 4.957 4.350 -0.001 0.000 0.270 51 E C -1.446 175.049 176.600 -0.175 0.000 0.956 51 E CA -1.326 54.952 56.400 -0.204 0.000 0.825 51 E CB 2.399 32.025 29.700 -0.123 0.000 1.167 51 E HN 0.639 nan 8.360 nan 0.000 0.400 52 K N -1.147 119.000 120.400 -0.422 0.000 2.575 52 K HA 0.443 4.763 4.320 -0.001 0.000 0.279 52 K C -1.221 175.147 176.600 -0.386 0.000 0.969 52 K CA -0.978 55.100 56.287 -0.349 0.000 0.868 52 K CB 1.509 33.816 32.500 -0.322 0.000 1.457 52 K HN 0.448 nan 8.250 nan 0.000 0.426 53 S N 0.569 116.195 115.700 -0.124 0.000 2.541 53 S HA 0.169 4.638 4.470 -0.001 0.000 0.283 53 S C 0.491 175.198 174.600 0.178 0.000 1.196 53 S CA -0.714 57.511 58.200 0.043 0.000 1.062 53 S CB 0.814 64.049 63.200 0.058 0.000 1.009 53 S HN 0.739 nan 8.310 nan 0.000 0.502 54 Y N 3.945 124.389 120.300 0.240 0.000 2.130 54 Y HA 0.198 4.748 4.550 -0.001 0.000 0.287 54 Y C 0.680 176.680 175.900 0.165 0.000 1.124 54 Y CA 1.026 59.287 58.100 0.269 0.000 1.118 54 Y CB -0.305 38.281 38.460 0.209 0.000 0.994 54 Y HN 0.668 nan 8.280 nan 0.000 0.497 60 E N 0.499 120.725 120.200 0.043 0.000 2.345 60 E HA 0.198 4.547 4.350 -0.001 0.000 0.259 60 E C -0.260 176.353 176.600 0.021 0.000 1.117 60 E CA -0.340 56.085 56.400 0.041 0.000 0.913 60 E CB 1.671 31.414 29.700 0.072 0.000 1.057 60 E HN 0.224 nan 8.360 nan 0.000 0.432 61 E N 2.158 122.361 120.200 0.006 0.000 2.101 61 E HA 0.172 4.521 4.350 -0.001 0.000 0.260 61 E C -0.991 175.580 176.600 -0.048 0.000 0.897 61 E CA -0.368 56.014 56.400 -0.030 0.000 0.744 61 E CB 0.365 30.042 29.700 -0.038 0.000 1.140 61 E HN 0.352 nan 8.360 nan 0.000 0.419 62 L N 4.262 125.437 121.223 -0.081 0.000 2.462 62 L HA 0.163 4.502 4.340 -0.001 0.000 0.272 62 L C -0.377 176.282 176.870 -0.352 0.000 1.166 62 L CA -0.435 54.331 54.840 -0.123 0.000 0.880 62 L CB 0.843 42.834 42.059 -0.114 0.000 1.142 62 L HN 0.356 nan 8.230 nan 0.000 0.473 63 V N 4.556 124.380 119.914 -0.151 0.000 2.311 63 V HA 0.092 4.211 4.120 -0.001 0.000 0.275 63 V C 0.241 176.323 176.094 -0.021 0.000 1.022 63 V CA -0.454 61.740 62.300 -0.176 0.000 0.830 63 V CB 0.796 32.584 31.823 -0.059 0.000 1.012 63 V HN 0.555 nan 8.190 nan 0.000 0.452 64 Y N 2.191 122.468 120.300 -0.038 0.000 2.421 64 Y HA -0.160 4.389 4.550 -0.001 0.000 0.292 64 Y C 2.244 178.163 175.900 0.033 0.000 1.136 64 Y CA 1.306 59.367 58.100 -0.065 0.000 1.255 64 Y CB -0.741 37.516 38.460 -0.338 0.000 0.991 64 Y HN 0.667 nan 8.280 nan 0.000 0.552 65 N N 0.743 119.520 118.700 0.128 0.000 2.309 65 N HA -0.169 4.571 4.740 -0.001 0.000 0.182 65 N C 1.100 176.656 175.510 0.075 0.000 1.018 65 N CA 0.813 53.910 53.050 0.078 0.000 0.876 65 N CB -0.004 38.501 38.487 0.030 0.000 0.972 65 N HN 0.469 nan 8.380 nan 0.000 0.434 66 E N -0.823 119.427 120.200 0.083 0.000 2.511 66 E HA -0.120 4.229 4.350 -0.001 0.000 0.196 66 E C 0.194 176.706 176.600 -0.146 0.000 1.066 66 E CA 0.421 56.798 56.400 -0.039 0.000 0.871 66 E CB 0.164 29.802 29.700 -0.104 0.000 0.863 66 E HN 0.588 nan 8.360 nan 0.000 0.520 67 Y N -0.189 120.116 120.300 0.008 0.000 2.467 67 Y HA 0.242 4.792 4.550 -0.001 0.000 0.250 67 Y C 0.715 176.590 175.900 -0.042 0.000 1.155 67 Y CA -0.238 57.853 58.100 -0.015 0.000 1.249 67 Y CB 0.615 39.062 38.460 -0.021 0.000 1.146 67 Y HN -0.100 nan 8.280 nan 0.000 0.524 68 I N 1.282 121.906 120.570 0.090 0.000 2.371 68 I HA 0.018 4.187 4.170 -0.001 0.000 0.290 68 I C 0.356 176.488 176.117 0.025 0.000 1.028 68 I CA -0.372 60.953 61.300 0.041 0.000 1.345 68 I CB 0.558 38.580 38.000 0.035 0.000 1.407 68 I HN 0.195 nan 8.210 nan 0.000 0.501 69 N N 4.448 123.161 118.700 0.023 0.000 2.714 69 N HA -0.176 4.564 4.740 -0.001 0.000 0.253 69 N C -1.077 174.455 175.510 0.036 0.000 1.024 69 N CA 0.836 53.905 53.050 0.031 0.000 0.726 69 N CB -0.435 38.068 38.487 0.026 0.000 0.908 69 N HN 0.425 nan 8.380 nan 0.000 0.542 70 K N 0.071 120.501 120.400 0.049 0.000 2.259 70 K HA 0.496 4.815 4.320 -0.001 0.000 0.249 70 K C -1.339 175.332 176.600 0.118 0.000 0.942 70 K CA -1.451 54.869 56.287 0.056 0.000 0.816 70 K CB 1.355 33.864 32.500 0.016 0.000 1.155 70 K HN 0.012 nan 8.250 nan 0.000 0.428 71 P HA 0.004 nan 4.420 nan 0.000 0.217 71 P C 0.146 177.570 177.300 0.207 0.000 1.154 71 P CA 1.026 64.208 63.100 0.136 0.000 0.841 71 P CB 0.484 32.232 31.700 0.079 0.000 0.790 72 N N -0.168 118.659 118.700 0.210 0.000 2.214 72 N HA 0.076 4.815 4.740 -0.001 0.000 0.214 72 N C 0.395 176.184 175.510 0.465 0.000 1.132 72 N CA 0.147 53.372 53.050 0.291 0.000 0.856 72 N CB 0.570 39.158 38.487 0.168 0.000 1.020 72 N HN 0.518 nan 8.380 nan 0.000 0.509 73 Q N -0.580 119.463 119.800 0.405 0.000 2.435 73 Q HA 0.622 4.962 4.340 -0.001 0.000 0.282 73 Q C -1.552 174.504 176.000 0.093 0.000 1.020 73 Q CA -0.757 55.197 55.803 0.251 0.000 0.820 73 Q CB 2.326 31.121 28.738 0.095 0.000 1.436 73 Q HN 0.028 nan 8.270 nan 0.000 0.395 74 I N 0.886 121.387 120.570 -0.115 0.000 3.021 74 I HA 0.538 4.707 4.170 -0.001 0.000 0.305 74 I C -1.947 173.962 176.117 -0.347 0.000 1.434 74 I CA -1.127 59.992 61.300 -0.303 0.000 0.969 74 I CB 2.401 39.936 38.000 -0.774 0.000 1.328 74 I HN 0.816 nan 8.210 nan 0.000 0.486 75 I N 4.530 124.867 120.570 -0.388 0.000 2.533 75 I HA 0.380 4.549 4.170 -0.001 0.000 0.290 75 I C -1.621 174.267 176.117 -0.382 0.000 1.056 75 I CA -0.514 60.584 61.300 -0.337 0.000 1.057 75 I CB 1.944 39.772 38.000 -0.288 0.000 1.240 75 I HN 0.351 nan 8.210 nan 0.000 0.423 76 Y N 5.965 126.226 120.300 -0.066 0.000 2.429 76 Y HA 0.637 5.187 4.550 -0.001 0.000 0.342 76 Y C 0.177 176.101 175.900 0.039 0.000 1.004 76 Y CA -0.903 57.185 58.100 -0.021 0.000 1.075 76 Y CB 1.820 40.265 38.460 -0.025 0.000 1.214 76 Y HN 0.332 nan 8.280 nan 0.000 0.455 77 I N 0.199 120.889 120.570 0.199 0.000 2.693 77 I HA 1.001 5.170 4.170 -0.001 0.000 0.303 77 I C -0.775 175.386 176.117 0.074 0.000 1.025 77 I CA -1.197 60.192 61.300 0.147 0.000 1.086 77 I CB 2.133 40.184 38.000 0.085 0.000 1.268 77 I HN 0.595 nan 8.210 nan 0.000 0.440 78 A N 6.378 129.214 122.820 0.028 0.000 2.318 78 A HA 0.831 5.150 4.320 -0.001 0.000 0.324 78 A C -0.851 176.673 177.584 -0.100 0.000 1.170 78 A CA -0.597 51.420 52.037 -0.033 0.000 0.810 78 A CB 1.004 19.980 19.000 -0.040 0.000 1.198 78 A HN 0.745 nan 8.150 nan 0.000 0.484 79 L N 2.380 123.530 121.223 -0.121 0.000 2.341 79 L HA 0.663 5.003 4.340 -0.001 0.000 0.278 79 L C -0.957 175.783 176.870 -0.217 0.000 1.005 79 L CA -0.692 54.035 54.840 -0.188 0.000 0.818 79 L CB 1.864 43.833 42.059 -0.149 0.000 1.259 79 L HN 0.640 nan 8.230 nan 0.000 0.418 80 L N 3.768 124.778 121.223 -0.355 0.000 2.436 80 L HA 0.445 4.784 4.340 -0.001 0.000 0.268 80 L C 0.259 176.796 176.870 -0.555 0.000 0.974 80 L CA -0.020 54.619 54.840 -0.335 0.000 0.826 80 L CB 1.065 42.906 42.059 -0.363 0.000 1.291 80 L HN 0.753 nan 8.230 nan 0.000 0.406 81 H N 3.656 122.640 119.070 -0.142 0.000 2.690 81 H HA -0.268 4.288 4.556 -0.001 0.000 0.309 81 H C 0.516 175.786 175.328 -0.097 0.000 1.138 81 H CA 0.971 56.958 56.048 -0.101 0.000 1.142 81 H CB -1.981 27.729 29.762 -0.086 0.000 1.410 81 H HN 1.072 nan 8.280 nan 0.000 0.409 82 N N -0.237 118.333 118.700 -0.216 0.000 2.782 82 N HA -0.222 4.518 4.740 -0.001 0.000 0.251 82 N C -0.205 175.151 175.510 -0.256 0.000 1.101 82 N CA 1.180 54.118 53.050 -0.185 0.000 0.764 82 N CB -0.376 38.059 38.487 -0.086 0.000 1.122 82 N HN 0.975 nan 8.380 nan 0.000 0.561 83 Q N 0.150 119.687 119.800 -0.438 0.000 2.375 83 Q HA 0.568 4.908 4.340 -0.001 0.000 0.271 83 Q C -0.360 175.414 176.000 -0.377 0.000 1.074 83 Q CA -0.864 54.714 55.803 -0.375 0.000 0.808 83 Q CB 1.365 29.884 28.738 -0.365 0.000 1.327 83 Q HN 0.242 nan 8.270 nan 0.000 0.441 84 I N 4.007 124.382 120.570 -0.326 0.000 2.581 84 I HA -0.008 4.162 4.170 -0.001 0.000 0.285 84 I C 0.803 176.752 176.117 -0.280 0.000 1.129 84 I CA 0.218 61.316 61.300 -0.337 0.000 1.397 84 I CB 0.199 37.871 38.000 -0.547 0.000 1.399 84 I HN 0.749 nan 8.210 nan 0.000 0.537 85 I N 2.613 123.055 120.570 -0.214 0.000 4.240 85 I HA 0.595 4.765 4.170 -0.001 0.000 0.331 85 I C 0.544 176.645 176.117 -0.027 0.000 1.381 85 I CA -0.197 61.026 61.300 -0.129 0.000 1.136 85 I CB 0.598 38.437 38.000 -0.269 0.000 1.137 85 I HN 0.540 nan 8.210 nan 0.000 0.411 86 G N 1.514 110.316 108.800 0.004 0.000 2.523 86 G HA2 0.573 4.533 3.960 -0.001 0.000 0.291 86 G HA3 0.573 4.533 3.960 -0.001 0.000 0.291 86 G C -1.579 173.419 174.900 0.164 0.000 1.450 86 G CA -0.486 44.620 45.100 0.009 0.000 0.790 86 G HN 0.336 nan 8.290 nan 0.000 0.496 87 F N -1.420 118.519 119.950 -0.019 0.000 2.807 87 F HA 0.844 5.370 4.527 -0.001 0.000 0.316 87 F C -1.751 174.029 175.800 -0.033 0.000 1.162 87 F CA -1.477 56.516 58.000 -0.012 0.000 0.910 87 F CB 1.573 40.576 39.000 0.005 0.000 1.314 87 F HN 0.645 nan 8.300 nan 0.000 0.454 88 I N 2.099 122.763 120.570 0.157 0.000 2.607 88 I HA 0.681 4.851 4.170 -0.001 0.000 0.290 88 I C -1.778 174.386 176.117 0.079 0.000 1.129 88 I CA -1.049 60.287 61.300 0.060 0.000 1.042 88 I CB 2.103 40.141 38.000 0.062 0.000 1.242 88 I HN 0.621 nan 8.210 nan 0.000 0.421 89 V N 7.915 127.850 119.914 0.034 0.000 2.384 89 V HA 0.506 4.625 4.120 -0.001 0.000 0.287 89 V C -0.220 175.860 176.094 -0.024 0.000 1.020 89 V CA -0.414 61.828 62.300 -0.097 0.000 0.850 89 V CB 1.351 33.106 31.823 -0.114 0.000 0.987 89 V HN 0.500 nan 8.190 nan 0.000 0.436 90 L N 4.590 125.767 121.223 -0.077 0.000 2.354 90 L HA 0.749 5.089 4.340 -0.001 0.000 0.269 90 L C -0.442 176.493 176.870 0.107 0.000 1.005 90 L CA -0.666 54.159 54.840 -0.025 0.000 0.819 90 L CB 2.323 44.157 42.059 -0.375 0.000 1.311 90 L HN 0.575 nan 8.230 nan 0.000 0.423 91 K N 2.374 122.964 120.400 0.317 0.000 2.550 91 K HA 0.284 4.603 4.320 -0.001 0.000 0.252 91 K C -1.280 175.601 176.600 0.468 0.000 0.943 91 K CA -0.830 55.696 56.287 0.398 0.000 0.806 91 K CB 2.284 34.989 32.500 0.343 0.000 1.289 91 K HN 0.480 nan 8.250 nan 0.000 0.435 92 K N 3.167 123.855 120.400 0.481 0.000 2.412 92 K HA 0.022 4.342 4.320 -0.001 0.000 0.284 92 K C -0.286 176.448 176.600 0.224 0.000 1.046 92 K CA -0.124 56.364 56.287 0.335 0.000 0.999 92 K CB 0.422 33.052 32.500 0.217 0.000 0.941 92 K HN 0.486 nan 8.250 nan 0.000 0.474 93 N N 3.523 122.329 118.700 0.178 0.000 2.463 93 N HA 0.082 4.821 4.740 -0.001 0.000 0.270 93 N C 0.998 176.515 175.510 0.013 0.000 1.205 93 N CA -0.860 52.222 53.050 0.054 0.000 0.974 93 N CB 0.388 38.853 38.487 -0.037 0.000 1.197 93 N HN 0.717 nan 8.380 nan 0.000 0.504 94 W N 1.431 122.768 121.300 0.062 0.000 2.387 94 W HA -0.130 4.529 4.660 -0.000 0.000 0.272 94 W C 0.472 177.029 176.519 0.064 0.000 1.224 94 W CA 0.804 58.177 57.345 0.046 0.000 1.210 94 W CB -0.773 28.694 29.460 0.011 0.000 1.125 94 W HN 0.546 nan 8.180 nan 0.000 0.572 95 N N 1.082 119.379 118.700 -0.671 0.000 2.268 95 N HA -0.066 4.674 4.740 -0.001 0.000 0.204 95 N C -0.044 175.395 175.510 -0.119 0.000 1.124 95 N CA 0.757 53.474 53.050 -0.553 0.000 0.838 95 N CB -1.375 36.429 38.487 -1.139 0.000 0.994 95 N HN 0.471 nan 8.380 nan 0.000 0.489 96 N N -2.470 116.223 118.700 -0.013 0.000 2.965 96 N HA -0.230 4.510 4.740 -0.001 0.000 0.232 96 N C -1.176 174.413 175.510 0.132 0.000 0.913 96 N CA 0.701 53.795 53.050 0.073 0.000 0.981 96 N CB -1.291 37.239 38.487 0.071 0.000 1.077 96 N HN 0.190 nan 8.380 nan 0.000 0.589 97 Y N 1.137 121.396 120.300 -0.067 0.000 2.307 97 Y HA 0.587 5.136 4.550 -0.001 0.000 0.324 97 Y C 0.874 176.831 175.900 0.095 0.000 1.238 97 Y CA -0.561 57.531 58.100 -0.014 0.000 1.280 97 Y CB 0.684 39.130 38.460 -0.024 0.000 1.248 97 Y HN 0.119 nan 8.280 nan 0.000 0.508 98 A N 3.170 126.137 122.820 0.245 0.000 2.440 98 A HA 0.269 4.588 4.320 -0.001 0.000 0.251 98 A C -1.487 176.335 177.584 0.396 0.000 1.089 98 A CA -0.129 52.155 52.037 0.412 0.000 0.779 98 A CB -0.392 18.913 19.000 0.509 0.000 1.022 98 A HN 0.680 nan 8.150 nan 0.000 0.492 99 Y N 2.463 122.927 120.300 0.274 0.000 2.341 99 Y HA 0.542 5.092 4.550 -0.001 0.000 0.338 99 Y C -0.334 175.671 175.900 0.175 0.000 0.965 99 Y CA -0.797 57.415 58.100 0.188 0.000 1.108 99 Y CB 1.194 39.749 38.460 0.158 0.000 1.180 99 Y HN 0.563 nan 8.280 nan 0.000 0.458 100 I N 7.009 127.480 120.570 -0.166 0.000 2.308 100 I HA 0.117 4.286 4.170 -0.001 0.000 0.293 100 I C 0.747 176.838 176.117 -0.042 0.000 1.078 100 I CA 0.314 61.577 61.300 -0.061 0.000 1.292 100 I CB 1.023 38.954 38.000 -0.115 0.000 1.423 100 I HN 0.783 nan 8.210 nan 0.000 0.493 101 E N 3.277 123.613 120.200 0.227 0.000 2.158 101 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 101 E C -0.108 176.653 176.600 0.268 0.000 0.982 101 E CA 0.759 57.367 56.400 0.346 0.000 0.823 101 E CB 0.285 30.199 29.700 0.356 0.000 0.766 101 E HN 0.641 nan 8.360 nan 0.000 0.468 102 D N -0.880 119.613 120.400 0.154 0.000 2.769 102 D HA 0.313 4.952 4.640 -0.001 0.000 0.219 102 D C -1.821 174.428 176.300 -0.084 0.000 1.245 102 D CA -0.536 53.522 54.000 0.096 0.000 0.801 102 D CB 1.566 42.535 40.800 0.282 0.000 1.598 102 D HN -0.041 nan 8.370 nan 0.000 0.485 103 I N 2.334 122.744 120.570 -0.265 0.000 2.569 103 I HA 0.642 4.812 4.170 -0.001 0.000 0.290 103 I C -1.585 174.217 176.117 -0.526 0.000 1.088 103 I CA -0.075 61.015 61.300 -0.350 0.000 1.047 103 I CB 1.961 39.837 38.000 -0.207 0.000 1.237 103 I HN 0.418 nan 8.210 nan 0.000 0.421 104 T N 6.068 120.206 114.554 -0.695 0.000 2.952 104 T HA 0.497 4.847 4.350 -0.001 0.000 0.305 104 T C -1.215 173.206 174.700 -0.465 0.000 1.064 104 T CA -0.444 61.297 62.100 -0.599 0.000 1.008 104 T CB 2.117 70.591 68.868 -0.658 0.000 1.078 104 T HN 0.260 nan 8.240 nan 0.000 0.459 105 V N 2.396 122.125 119.914 -0.309 0.000 2.531 105 V HA 0.337 4.456 4.120 -0.001 0.000 0.301 105 V C -0.075 175.972 176.094 -0.079 0.000 1.034 105 V CA -0.966 61.226 62.300 -0.180 0.000 0.865 105 V CB 1.846 33.550 31.823 -0.197 0.000 0.995 105 V HN 0.990 nan 8.190 nan 0.000 0.424 106 D N 3.207 123.623 120.400 0.026 0.000 2.571 106 D HA -0.062 4.577 4.640 -0.001 0.000 0.231 106 D C 1.340 177.665 176.300 0.042 0.000 1.133 106 D CA 0.610 54.663 54.000 0.088 0.000 0.862 106 D CB 0.755 41.684 40.800 0.215 0.000 1.179 106 D HN 0.617 nan 8.370 nan 0.000 0.474 107 K N 2.458 122.858 120.400 0.001 0.000 2.173 107 K HA -0.232 4.088 4.320 -0.001 0.000 0.207 107 K C 1.171 177.699 176.600 -0.120 0.000 1.046 107 K CA 1.326 57.583 56.287 -0.049 0.000 0.929 107 K CB 0.124 32.603 32.500 -0.035 0.000 0.720 107 K HN 0.403 nan 8.250 nan 0.000 0.453 108 K N -0.740 119.541 120.400 -0.198 0.000 2.432 108 K HA -0.086 4.234 4.320 -0.001 0.000 0.196 108 K C 0.201 176.324 176.600 -0.795 0.000 1.038 108 K CA 0.667 56.651 56.287 -0.504 0.000 0.986 108 K CB 0.246 32.336 32.500 -0.683 0.000 0.782 108 K HN 0.228 nan 8.250 nan 0.000 0.485 109 Y N 0.525 120.811 120.300 -0.022 0.000 2.713 109 Y HA 0.257 4.807 4.550 -0.001 0.000 0.269 109 Y C 0.035 175.902 175.900 -0.055 0.000 1.106 109 Y CA -0.717 57.369 58.100 -0.025 0.000 1.174 109 Y CB 0.287 38.744 38.460 -0.006 0.000 1.186 109 Y HN -0.197 nan 8.280 nan 0.000 0.555 110 R N 0.039 120.529 120.500 -0.016 0.000 2.543 110 R HA 0.334 4.674 4.340 -0.001 0.000 0.268 110 R C 0.886 177.159 176.300 -0.045 0.000 1.067 110 R CA 0.561 56.626 56.100 -0.058 0.000 1.142 110 R CB 0.478 30.714 30.300 -0.107 0.000 1.110 110 R HN 0.420 nan 8.270 nan 0.000 0.549 111 T N -2.339 112.180 114.554 -0.058 0.000 4.252 111 T HA -0.166 4.183 4.350 -0.001 0.000 0.331 111 T C 0.321 175.017 174.700 -0.006 0.000 0.771 111 T CA 1.054 63.136 62.100 -0.032 0.000 1.939 111 T CB -1.866 66.981 68.868 -0.035 0.000 1.907 111 T HN 0.555 nan 8.240 nan 0.000 0.892 112 L N -0.411 120.814 121.223 0.005 0.000 2.766 112 L HA 0.542 4.882 4.340 -0.001 0.000 0.242 112 L C 2.109 178.990 176.870 0.018 0.000 1.136 112 L CA 0.183 55.035 54.840 0.020 0.000 0.933 112 L CB 0.140 42.226 42.059 0.045 0.000 1.241 112 L HN 0.761 nan 8.230 nan 0.000 0.522 113 G N -0.226 108.586 108.800 0.019 0.000 2.159 113 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.227 113 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.227 113 G C 0.656 175.572 174.900 0.027 0.000 0.986 113 G CA 0.315 45.434 45.100 0.032 0.000 0.651 113 G HN 0.040 nan 8.290 nan 0.000 0.523 114 V N 1.057 120.972 119.914 0.002 0.000 2.270 114 V HA 0.037 4.156 4.120 -0.001 0.000 0.245 114 V C 3.123 179.208 176.094 -0.015 0.000 1.043 114 V CA 3.116 65.406 62.300 -0.018 0.000 1.014 114 V CB -1.125 30.676 31.823 -0.037 0.000 0.645 114 V HN 0.682 nan 8.190 nan 0.000 0.447 115 G N -0.338 108.433 108.800 -0.049 0.000 2.446 115 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.217 115 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.217 115 G C 1.649 176.710 174.900 0.269 0.000 1.168 115 G CA 1.197 46.271 45.100 -0.044 0.000 0.771 115 G HN 0.496 nan 8.290 nan 0.000 0.551 116 K N -0.036 120.550 120.400 0.311 0.000 2.097 116 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 116 K C 2.668 179.324 176.600 0.093 0.000 1.049 116 K CA 0.744 57.144 56.287 0.189 0.000 0.933 116 K CB -0.044 32.522 32.500 0.109 0.000 0.717 116 K HN 0.047 nan 8.250 nan 0.000 0.442 117 R N 0.586 121.121 120.500 0.057 0.000 2.115 117 R HA -0.046 4.293 4.340 -0.001 0.000 0.230 117 R C 2.320 178.619 176.300 -0.002 0.000 1.111 117 R CA 0.853 56.960 56.100 0.012 0.000 0.976 117 R CB -0.606 29.690 30.300 -0.007 0.000 0.870 117 R HN 0.297 nan 8.270 nan 0.000 0.445 118 L N 0.364 121.600 121.223 0.021 0.000 2.046 118 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 118 L C 2.304 179.204 176.870 0.049 0.000 1.077 118 L CA 0.855 55.703 54.840 0.013 0.000 0.747 118 L CB -0.374 41.697 42.059 0.020 0.000 0.896 118 L HN 0.059 nan 8.230 nan 0.000 0.432 119 I N 0.191 120.833 120.570 0.120 0.000 2.226 119 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 119 I C 2.824 179.003 176.117 0.104 0.000 1.100 119 I CA 1.594 62.995 61.300 0.168 0.000 1.374 119 I CB -1.361 36.769 38.000 0.217 0.000 1.057 119 I HN 0.201 nan 8.210 nan 0.000 0.413 120 A N 0.124 122.970 122.820 0.043 0.000 1.933 120 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 120 A C 2.285 179.841 177.584 -0.045 0.000 1.175 120 A CA 1.962 53.996 52.037 -0.005 0.000 0.628 120 A CB -0.621 18.366 19.000 -0.023 0.000 0.814 120 A HN 0.432 nan 8.150 nan 0.000 0.444 121 Q N -0.268 119.471 119.800 -0.101 0.000 2.079 121 Q HA 0.016 4.355 4.340 -0.001 0.000 0.200 121 Q C 2.065 177.987 176.000 -0.130 0.000 0.974 121 Q CA 1.986 57.641 55.803 -0.248 0.000 0.840 121 Q CB -0.586 27.835 28.738 -0.527 0.000 0.898 121 Q HN 0.552 nan 8.270 nan 0.000 0.430 122 A N 0.802 123.633 122.820 0.018 0.000 1.908 122 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 122 A C 2.063 179.835 177.584 0.313 0.000 1.181 122 A CA 1.902 54.086 52.037 0.244 0.000 0.627 122 A CB -0.703 18.447 19.000 0.250 0.000 0.818 122 A HN 0.439 nan 8.150 nan 0.000 0.445 123 K N -0.956 119.548 120.400 0.174 0.000 2.057 123 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 123 K C 2.178 178.728 176.600 -0.084 0.000 1.049 123 K CA 1.546 57.865 56.287 0.054 0.000 0.931 123 K CB -0.153 32.300 32.500 -0.078 0.000 0.714 123 K HN 0.435 nan 8.250 nan 0.000 0.440 124 Q N -0.414 119.369 119.800 -0.028 0.000 2.079 124 Q HA -0.201 4.138 4.340 -0.001 0.000 0.200 124 Q C 1.784 177.838 176.000 0.089 0.000 0.974 124 Q CA 1.560 57.346 55.803 -0.028 0.000 0.840 124 Q CB -0.448 28.274 28.738 -0.026 0.000 0.898 124 Q HN 0.522 nan 8.270 nan 0.000 0.430 125 W N 1.334 122.661 121.300 0.046 0.000 2.358 125 W HA -0.161 4.499 4.660 -0.001 0.000 0.303 125 W C 2.265 178.858 176.519 0.123 0.000 1.208 125 W CA 2.284 59.717 57.345 0.147 0.000 1.274 125 W CB -0.352 29.292 29.460 0.308 0.000 1.138 125 W HN 0.130 nan 8.180 nan 0.000 0.515 126 A N 0.594 123.547 122.820 0.220 0.000 1.877 126 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 126 A C 1.960 179.523 177.584 -0.034 0.000 1.186 126 A CA 2.128 54.205 52.037 0.067 0.000 0.620 126 A CB -0.779 18.465 19.000 0.408 0.000 0.822 126 A HN 0.371 nan 8.150 nan 0.000 0.443 127 K N -0.598 119.767 120.400 -0.058 0.000 2.097 127 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 127 K C 2.117 178.649 176.600 -0.113 0.000 1.049 127 K CA 1.203 57.422 56.287 -0.114 0.000 0.933 127 K CB -0.113 32.234 32.500 -0.255 0.000 0.717 127 K HN 0.472 nan 8.250 nan 0.000 0.442 128 E N 0.788 120.911 120.200 -0.128 0.000 2.110 128 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 128 E C 1.554 178.053 176.600 -0.167 0.000 0.988 128 E CA 1.309 57.637 56.400 -0.120 0.000 0.804 128 E CB -0.094 29.558 29.700 -0.081 0.000 0.745 128 E HN 0.366 nan 8.360 nan 0.000 0.458 129 G N 0.852 109.483 108.800 -0.281 0.000 3.314 129 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.238 129 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.238 129 G C 0.006 174.799 174.900 -0.177 0.000 1.184 129 G CA -0.049 44.876 45.100 -0.292 0.000 0.806 129 G HN 0.132 nan 8.290 nan 0.000 0.536 133 G N 0.179 108.076 108.800 -1.505 0.000 2.428 133 G HA2 0.610 4.569 3.960 -0.001 0.000 0.304 133 G HA3 0.610 4.569 3.960 -0.001 0.000 0.304 133 G C -1.828 172.436 174.900 -1.060 0.000 1.303 133 G CA -0.587 43.343 45.100 -1.951 0.000 0.825 133 G HN 0.072 nan 8.290 nan 0.000 0.484 137 E N 0.435 120.525 120.200 -0.183 0.000 2.272 137 E HA 0.748 5.098 4.350 -0.001 0.000 0.269 137 E C -1.366 175.238 176.600 0.005 0.000 0.877 137 E CA 0.228 56.592 56.400 -0.059 0.000 0.755 137 E CB 2.344 32.076 29.700 0.054 0.000 1.192 137 E HN 0.969 nan 8.360 nan 0.000 0.422 138 T N 0.891 115.476 114.554 0.052 0.000 2.773 138 T HA 0.669 5.019 4.350 -0.001 0.000 0.278 138 T C -0.465 174.313 174.700 0.131 0.000 1.011 138 T CA -0.742 61.429 62.100 0.119 0.000 1.014 138 T CB 1.500 70.451 68.868 0.139 0.000 1.293 138 T HN 0.289 nan 8.240 nan 0.000 0.554 139 Q N 1.262 121.132 119.800 0.117 0.000 2.348 139 Q HA 0.416 4.755 4.340 -0.001 0.000 0.271 139 Q C 0.938 176.974 176.000 0.059 0.000 1.067 139 Q CA -0.906 54.942 55.803 0.075 0.000 0.839 139 Q CB 1.406 30.125 28.738 -0.031 0.000 1.354 139 Q HN 0.765 nan 8.270 nan 0.000 0.447 140 N N 0.836 119.561 118.700 0.042 0.000 2.520 140 N HA -0.164 4.576 4.740 -0.001 0.000 0.185 140 N C 0.174 175.688 175.510 0.006 0.000 1.068 140 N CA 0.952 54.008 53.050 0.010 0.000 0.911 140 N CB -0.028 38.452 38.487 -0.012 0.000 0.961 140 N HN 0.633 nan 8.380 nan 0.000 0.446 141 N N -0.366 118.354 118.700 0.032 0.000 2.280 141 N HA -0.050 4.690 4.740 -0.001 0.000 0.192 141 N C -0.241 175.315 175.510 0.077 0.000 1.109 141 N CA -0.108 52.973 53.050 0.052 0.000 0.855 141 N CB -0.488 38.048 38.487 0.082 0.000 0.974 141 N HN 0.039 nan 8.380 nan 0.000 0.482 142 N N 1.117 119.838 118.700 0.034 0.000 3.301 142 N HA 0.145 4.884 4.740 -0.001 0.000 0.289 142 N C 0.561 175.990 175.510 -0.135 0.000 1.343 142 N CA -0.272 52.724 53.050 -0.091 0.000 1.136 142 N CB 0.329 38.636 38.487 -0.301 0.000 1.402 142 N HN -0.131 nan 8.380 nan 0.000 0.516 143 V N 1.121 120.991 119.914 -0.074 0.000 2.407 143 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 143 V C 2.384 178.406 176.094 -0.120 0.000 1.055 143 V CA 2.054 64.306 62.300 -0.080 0.000 1.049 143 V CB -0.837 30.962 31.823 -0.041 0.000 0.662 143 V HN 0.586 nan 8.190 nan 0.000 0.455 144 A N 0.276 123.007 122.820 -0.148 0.000 1.883 144 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 144 A C 2.452 179.866 177.584 -0.283 0.000 1.186 144 A CA 2.380 54.306 52.037 -0.186 0.000 0.624 144 A CB -0.890 17.998 19.000 -0.186 0.000 0.822 144 A HN 0.583 nan 8.150 nan 0.000 0.444 145 A N -1.133 121.442 122.820 -0.408 0.000 1.902 145 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 145 A C 2.323 179.604 177.584 -0.504 0.000 1.181 145 A CA 1.658 53.370 52.037 -0.541 0.000 0.623 145 A CB -1.293 17.384 19.000 -0.539 0.000 0.818 145 A HN 0.619 nan 8.150 nan 0.000 0.443 146 C N -0.463 118.648 119.300 -0.315 0.000 2.413 146 C HA -0.103 4.356 4.460 -0.001 0.000 0.276 146 C C 2.729 177.510 174.990 -0.348 0.000 1.236 146 C CA 1.362 60.173 59.018 -0.344 0.000 1.735 146 C CB -1.037 26.692 27.740 -0.019 0.000 2.031 146 C HN 0.608 nan 8.230 nan 0.000 0.474 147 K N -0.051 120.241 120.400 -0.180 0.000 2.057 147 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 147 K C 1.827 178.338 176.600 -0.148 0.000 1.049 147 K CA 1.504 57.734 56.287 -0.095 0.000 0.931 147 K CB -0.442 32.036 32.500 -0.036 0.000 0.714 147 K HN 0.565 nan 8.250 nan 0.000 0.440 148 F N 1.016 120.731 119.950 -0.391 0.000 2.095 148 F HA -0.258 4.269 4.527 -0.001 0.000 0.298 148 F C 1.785 177.313 175.800 -0.452 0.000 1.104 148 F CA 1.458 59.190 58.000 -0.447 0.000 1.232 148 F CB -0.364 38.261 39.000 -0.624 0.000 0.987 148 F HN -0.040 nan 8.300 nan 0.000 0.475 149 Y N 1.053 120.962 120.300 -0.652 0.000 2.242 149 Y HA -0.143 4.406 4.550 -0.001 0.000 0.291 149 Y C 2.468 178.118 175.900 -0.415 0.000 1.137 149 Y CA 1.610 59.205 58.100 -0.841 0.000 1.181 149 Y CB -1.134 36.532 38.460 -1.323 0.000 0.989 149 Y HN 0.208 nan 8.280 nan 0.000 0.527 150 E N 0.051 120.118 120.200 -0.221 0.000 2.085 150 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 150 E C 2.090 178.701 176.600 0.018 0.000 0.994 150 E CA 1.087 57.517 56.400 0.050 0.000 0.801 150 E CB -0.071 29.707 29.700 0.131 0.000 0.743 150 E HN 0.261 nan 8.360 nan 0.000 0.453 151 K N 0.238 120.581 120.400 -0.095 0.000 2.147 151 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 151 K C 1.945 178.483 176.600 -0.104 0.000 1.049 151 K CA 0.735 56.967 56.287 -0.091 0.000 0.936 151 K CB -0.363 32.068 32.500 -0.116 0.000 0.722 151 K HN 0.241 nan 8.250 nan 0.000 0.446 152 C N 0.021 119.220 119.300 -0.170 0.000 2.576 152 C HA 0.172 4.632 4.460 -0.001 0.000 0.267 152 C C 1.509 176.530 174.990 0.051 0.000 1.364 152 C CA 0.419 59.392 59.018 -0.075 0.000 1.723 152 C CB -1.002 26.660 27.740 -0.130 0.000 1.778 152 C HN 0.712 nan 8.230 nan 0.000 0.572 153 G N -0.315 108.536 108.800 0.084 0.000 2.176 153 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.232 153 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.232 153 G C -0.065 174.886 174.900 0.086 0.000 0.986 153 G CA -0.485 44.651 45.100 0.060 0.000 0.643 153 G HN 0.386 nan 8.290 nan 0.000 0.522 154 F N 0.520 120.540 119.950 0.115 0.000 2.410 154 F HA 0.574 5.101 4.527 -0.001 0.000 0.334 154 F C 1.045 177.115 175.800 0.451 0.000 1.134 154 F CA 0.055 58.203 58.000 0.246 0.000 1.227 154 F CB 1.419 40.545 39.000 0.210 0.000 1.194 154 F HN 0.374 nan 8.300 nan 0.000 0.571 155 V N 0.509 120.806 119.914 0.640 0.000 3.001 155 V HA 0.597 4.716 4.120 -0.001 0.000 0.314 155 V C -0.479 175.786 176.094 0.286 0.000 1.099 155 V CA -1.290 61.293 62.300 0.471 0.000 0.989 155 V CB 1.911 33.914 31.823 0.300 0.000 1.040 155 V HN 0.574 nan 8.190 nan 0.000 0.434 156 I N 2.714 123.226 120.570 -0.096 0.000 2.416 156 I HA 0.466 4.635 4.170 -0.001 0.000 0.288 156 I C 1.375 177.514 176.117 0.036 0.000 1.051 156 I CA 0.555 61.654 61.300 -0.336 0.000 1.375 156 I CB 1.364 39.069 38.000 -0.491 0.000 1.407 156 I HN 0.955 nan 8.210 nan 0.000 0.516 157 G N 4.246 113.167 108.800 0.201 0.000 2.850 157 G HA2 0.504 4.463 3.960 -0.001 0.000 0.211 157 G HA3 0.504 4.463 3.960 -0.001 0.000 0.211 157 G C 0.411 175.389 174.900 0.130 0.000 1.124 157 G CA 0.298 45.473 45.100 0.125 0.000 0.769 157 G HN 0.808 nan 8.290 nan 0.000 0.535 158 G N -0.643 108.311 108.800 0.256 0.000 2.523 158 G HA2 0.594 4.554 3.960 -0.001 0.000 0.291 158 G HA3 0.594 4.554 3.960 -0.001 0.000 0.291 158 G C -1.562 173.607 174.900 0.449 0.000 1.450 158 G CA -0.616 44.624 45.100 0.232 0.000 0.790 158 G HN 0.713 nan 8.290 nan 0.000 0.496 159 F N -1.045 119.057 119.950 0.253 0.000 2.678 159 F HA 0.824 5.350 4.527 -0.001 0.000 0.308 159 F C -1.951 173.972 175.800 0.204 0.000 1.118 159 F CA -1.254 56.886 58.000 0.233 0.000 0.959 159 F CB 2.458 41.529 39.000 0.119 0.000 1.305 159 F HN 0.462 nan 8.300 nan 0.000 0.443 160 D N 2.302 122.932 120.400 0.383 0.000 2.686 160 D HA 0.274 4.914 4.640 -0.001 0.000 0.249 160 D C -0.514 175.905 176.300 0.199 0.000 1.260 160 D CA -0.482 53.591 54.000 0.122 0.000 0.910 160 D CB 1.403 42.296 40.800 0.155 0.000 1.323 160 D HN 0.530 nan 8.370 nan 0.000 0.561 161 F N 2.371 122.470 119.950 0.249 0.000 2.765 161 F HA 0.336 4.863 4.527 -0.001 0.000 0.302 161 F C 0.833 176.735 175.800 0.171 0.000 1.111 161 F CA -0.305 57.831 58.000 0.226 0.000 1.359 161 F CB -0.084 39.049 39.000 0.221 0.000 1.097 161 F HN 0.199 nan 8.300 nan 0.000 0.577 162 L N -0.831 120.439 121.223 0.077 0.000 2.749 162 L HA 0.197 4.536 4.340 -0.001 0.000 0.242 162 L C 2.148 179.058 176.870 0.066 0.000 1.103 162 L CA 0.061 54.965 54.840 0.106 0.000 0.906 162 L CB 0.174 42.247 42.059 0.023 0.000 1.228 162 L HN 0.118 nan 8.230 nan 0.000 0.517 163 V N -0.023 119.896 119.914 0.009 0.000 2.332 163 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 163 V C 2.196 178.241 176.094 -0.083 0.000 1.055 163 V CA 2.120 64.375 62.300 -0.076 0.000 1.038 163 V CB -0.279 31.453 31.823 -0.152 0.000 0.651 163 V HN 0.398 nan 8.190 nan 0.000 0.450 164 Y N 0.454 120.811 120.300 0.096 0.000 2.509 164 Y HA 0.016 4.566 4.550 -0.001 0.000 0.293 164 Y C 2.386 178.331 175.900 0.075 0.000 1.133 164 Y CA 1.055 59.207 58.100 0.087 0.000 1.283 164 Y CB -0.301 38.216 38.460 0.095 0.000 1.001 164 Y HN 0.253 nan 8.280 nan 0.000 0.555 165 K N -0.444 120.080 120.400 0.206 0.000 2.360 165 K HA -0.079 4.240 4.320 -0.001 0.000 0.201 165 K C 2.250 178.911 176.600 0.102 0.000 1.046 165 K CA 0.859 57.233 56.287 0.146 0.000 0.945 165 K CB -0.376 32.204 32.500 0.133 0.000 0.750 165 K HN 0.404 nan 8.250 nan 0.000 0.464 166 G N 1.022 109.873 108.800 0.085 0.000 2.448 166 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.218 166 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.218 166 G C 1.390 176.328 174.900 0.064 0.000 1.135 166 G CA 0.291 45.425 45.100 0.057 0.000 0.784 166 G HN 0.095 nan 8.290 nan 0.000 0.543 167 L N -0.341 120.939 121.223 0.095 0.000 2.145 167 L HA 0.191 4.531 4.340 -0.001 0.000 0.201 167 L C 0.953 177.868 176.870 0.075 0.000 1.075 167 L CA 0.269 55.164 54.840 0.091 0.000 0.773 167 L CB -0.290 41.848 42.059 0.131 0.000 0.936 167 L HN 0.070 nan 8.230 nan 0.000 0.451 172 D N 1.369 121.806 120.400 0.061 0.000 2.431 172 D HA 0.263 4.903 4.640 -0.001 0.000 0.213 172 D C 0.207 176.555 176.300 0.081 0.000 1.130 172 D CA -0.150 53.894 54.000 0.074 0.000 0.834 172 D CB -0.239 40.591 40.800 0.050 0.000 0.985 172 D HN 0.499 nan 8.370 nan 0.000 0.504 173 E N 0.110 120.340 120.200 0.050 0.000 2.383 173 E HA 0.356 4.705 4.350 -0.001 0.000 0.264 173 E C -0.561 176.135 176.600 0.160 0.000 1.050 173 E CA -0.337 56.062 56.400 -0.003 0.000 0.896 173 E CB 2.025 31.564 29.700 -0.268 0.000 0.982 173 E HN -0.064 nan 8.360 nan 0.000 0.424 174 V N 1.879 121.897 119.914 0.174 0.000 2.540 174 V HA 0.412 4.531 4.120 -0.001 0.000 0.302 174 V C -0.127 176.152 176.094 0.308 0.000 1.035 174 V CA -0.902 61.579 62.300 0.302 0.000 0.873 174 V CB 1.645 33.605 31.823 0.227 0.000 0.992 174 V HN 0.787 nan 8.190 nan 0.000 0.428 175 A N 6.181 129.234 122.820 0.389 0.000 2.401 175 A HA 0.772 5.091 4.320 -0.001 0.000 0.259 175 A C -0.416 177.120 177.584 -0.081 0.000 1.103 175 A CA -0.097 52.040 52.037 0.166 0.000 0.789 175 A CB 0.035 19.024 19.000 -0.019 0.000 1.035 175 A HN 0.764 nan 8.150 nan 0.000 0.491 176 I N 1.967 122.388 120.570 -0.248 0.000 2.465 176 I HA 0.304 4.473 4.170 -0.001 0.000 0.291 176 I C -1.369 174.461 176.117 -0.477 0.000 1.014 176 I CA -0.452 60.703 61.300 -0.242 0.000 1.093 176 I CB 1.703 39.628 38.000 -0.125 0.000 1.267 176 I HN 0.616 nan 8.210 nan 0.000 0.431 177 Y N 4.094 124.365 120.300 -0.048 0.000 2.342 177 Y HA 0.358 4.908 4.550 -0.001 0.000 0.338 177 Y C -0.717 175.064 175.900 -0.197 0.000 0.965 177 Y CA -0.535 57.527 58.100 -0.063 0.000 1.159 177 Y CB 1.020 39.525 38.460 0.076 0.000 1.157 177 Y HN 0.448 nan 8.280 nan 0.000 0.486 178 W N 3.301 124.487 121.300 -0.189 0.000 2.551 178 W HA 0.613 5.273 4.660 -0.001 0.000 0.330 178 W C -1.287 175.074 176.519 -0.264 0.000 1.063 178 W CA -0.811 56.467 57.345 -0.112 0.000 1.222 178 W CB 1.022 30.309 29.460 -0.288 0.000 1.349 178 W HN 0.350 nan 8.180 nan 0.000 0.536 179 Y N 2.756 123.309 120.300 0.423 0.000 2.457 179 Y HA 0.527 5.076 4.550 -0.001 0.000 0.343 179 Y C -0.818 175.026 175.900 -0.095 0.000 0.994 179 Y CA -1.306 56.878 58.100 0.140 0.000 1.031 179 Y CB 1.699 40.066 38.460 -0.157 0.000 1.246 179 Y HN 0.139 nan 8.280 nan 0.000 0.449 180 L N 4.822 125.855 121.223 -0.316 0.000 2.345 180 L HA 0.481 4.821 4.340 -0.001 0.000 0.274 180 L C -1.137 175.412 176.870 -0.534 0.000 0.999 180 L CA -0.490 53.982 54.840 -0.613 0.000 0.849 180 L CB 0.174 41.491 42.059 -1.236 0.000 1.220 180 L HN 0.602 nan 8.230 nan 0.000 0.422 181 H N 4.829 123.793 119.070 -0.176 0.000 2.502 181 H HA 0.308 4.864 4.556 -0.001 0.000 0.327 181 H C -0.803 174.417 175.328 -0.180 0.000 1.099 181 H CA -0.311 55.599 56.048 -0.231 0.000 1.323 181 H CB 0.831 30.567 29.762 -0.043 0.000 1.450 181 H HN 0.363 nan 8.280 nan 0.000 0.502 182 F N 1.901 121.852 119.950 0.002 0.000 2.427 182 F HA 0.073 4.600 4.527 -0.001 0.000 0.352 182 F C 1.095 176.894 175.800 -0.002 0.000 1.100 182 F CA -0.541 57.441 58.000 -0.030 0.000 1.191 182 F CB 0.242 39.201 39.000 -0.070 0.000 1.128 182 F HN 0.416 nan 8.300 nan 0.000 0.533 183 D N 0.000 120.513 120.400 0.189 0.000 6.856 183 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 183 D CA 0.000 54.058 54.000 0.096 0.000 0.868 183 D CB 0.000 40.838 40.800 0.064 0.000 0.688 183 D HN 0.000 nan 8.370 nan 0.000 0.683