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 1r9t_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.006 0.000 2.045 2 D CA 0.000 54.003 54.000 0.005 0.000 0.868 2 D CB 0.000 40.804 40.800 0.006 0.000 0.688 3 Q N -0.833 118.971 119.800 0.007 0.000 0.478 3 Q HA -0.082 4.257 4.340 -0.001 0.000 0.241 3 Q C -1.494 174.512 176.000 0.010 0.000 1.090 3 Q CA 0.129 55.937 55.803 0.008 0.000 0.384 3 Q CB -1.044 27.698 28.738 0.008 0.000 5.376 3 Q HN -0.137 nan 8.270 nan 0.000 0.295 4 E N -0.279 119.928 120.200 0.011 0.000 2.651 4 E HA 0.258 4.608 4.350 -0.001 0.000 0.208 4 E C 0.250 176.861 176.600 0.017 0.000 0.997 4 E CA 0.045 56.453 56.400 0.013 0.000 1.020 4 E CB 0.114 29.820 29.700 0.010 0.000 1.052 4 E HN 0.472 nan 8.360 nan 0.000 0.465 5 N N 1.208 119.919 118.700 0.018 0.000 2.080 5 N HA -0.180 4.560 4.740 -0.001 0.000 0.189 5 N C 1.565 177.093 175.510 0.030 0.000 1.036 5 N CA 0.942 54.007 53.050 0.024 0.000 0.846 5 N CB 0.279 38.778 38.487 0.020 0.000 1.015 5 N HN 0.058 nan 8.380 nan 0.000 0.423 6 E N 1.354 121.569 120.200 0.025 0.000 2.113 6 E HA -0.215 4.134 4.350 -0.001 0.000 0.210 6 E C 2.087 178.708 176.600 0.034 0.000 1.040 6 E CA 1.412 57.828 56.400 0.025 0.000 0.847 6 E CB -0.226 29.485 29.700 0.019 0.000 0.755 6 E HN 0.366 nan 8.360 nan 0.000 0.459 7 R N -0.251 120.266 120.500 0.028 0.000 2.052 7 R HA 0.057 4.396 4.340 -0.001 0.000 0.226 7 R C 2.284 178.600 176.300 0.028 0.000 1.145 7 R CA 0.814 56.931 56.100 0.028 0.000 0.952 7 R CB -0.449 29.862 30.300 0.018 0.000 0.847 7 R HN 0.225 nan 8.270 nan 0.000 0.431 8 N N 0.757 119.473 118.700 0.026 0.000 2.580 8 N HA -0.197 4.543 4.740 -0.001 0.000 0.193 8 N C 1.099 176.635 175.510 0.043 0.000 1.075 8 N CA 0.893 53.961 53.050 0.030 0.000 0.921 8 N CB 0.109 38.615 38.487 0.032 0.000 0.950 8 N HN 0.134 nan 8.380 nan 0.000 0.449 9 I N -0.937 119.663 120.570 0.050 0.000 3.300 9 I HA -0.006 4.164 4.170 -0.001 0.000 0.279 9 I C 2.213 178.355 176.117 0.042 0.000 1.172 9 I CA 0.422 61.759 61.300 0.061 0.000 1.431 9 I CB -0.358 37.700 38.000 0.097 0.000 1.240 9 I HN -0.128 nan 8.210 nan 0.000 0.453 10 S N 0.759 116.510 115.700 0.085 0.000 2.377 10 S HA -0.276 4.194 4.470 -0.001 0.000 0.224 10 S C 2.173 176.839 174.600 0.110 0.000 1.042 10 S CA 2.033 60.348 58.200 0.191 0.000 1.086 10 S CB -0.172 63.103 63.200 0.125 0.000 0.995 10 S HN 0.325 nan 8.310 nan 0.000 0.428 11 R N 0.471 120.986 120.500 0.024 0.000 2.088 11 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 11 R C 2.270 178.540 176.300 -0.051 0.000 1.136 11 R CA 1.514 57.593 56.100 -0.034 0.000 0.926 11 R CB -1.064 29.212 30.300 -0.040 0.000 0.837 11 R HN 0.291 nan 8.270 nan 0.000 0.429 12 L N 0.787 121.992 121.223 -0.030 0.000 2.113 12 L HA -0.252 4.088 4.340 -0.001 0.000 0.221 12 L C 2.043 178.754 176.870 -0.265 0.000 1.084 12 L CA 1.804 56.607 54.840 -0.062 0.000 0.787 12 L CB -0.722 41.341 42.059 0.006 0.000 0.893 12 L HN 0.390 nan 8.230 nan 0.000 0.440 13 W N 0.546 121.442 121.300 -0.673 0.000 2.381 13 W HA -0.147 4.512 4.660 -0.000 0.000 0.301 13 W C 2.620 178.937 176.519 -0.337 0.000 1.205 13 W CA 1.849 58.651 57.345 -0.905 0.000 1.285 13 W CB -0.411 28.588 29.460 -0.768 0.000 1.133 13 W HN 0.088 nan 8.180 nan 0.000 0.521 14 R N 0.530 120.786 120.500 -0.406 0.000 2.096 14 R HA -0.178 4.161 4.340 -0.001 0.000 0.229 14 R C 2.418 178.553 176.300 -0.274 0.000 1.134 14 R CA 1.920 57.724 56.100 -0.494 0.000 0.917 14 R CB -1.629 28.448 30.300 -0.371 0.000 0.832 14 R HN 0.216 nan 8.270 nan 0.000 0.430 15 A N 1.917 124.638 122.820 -0.165 0.000 1.886 15 A HA -0.340 3.980 4.320 -0.001 0.000 0.240 15 A C 1.958 179.540 177.584 -0.002 0.000 1.875 15 A CA 2.322 54.301 52.037 -0.096 0.000 0.760 15 A CB -1.259 17.728 19.000 -0.022 0.000 0.849 15 A HN 0.389 nan 8.150 nan 0.000 0.505 16 F N 0.502 120.391 119.950 -0.102 0.000 2.025 16 F HA -0.304 4.223 4.527 -0.001 0.000 0.297 16 F C 2.407 178.172 175.800 -0.060 0.000 1.171 16 F CA 2.603 60.612 58.000 0.015 0.000 1.204 16 F CB -1.147 37.835 39.000 -0.030 0.000 0.948 16 F HN 0.415 nan 8.300 nan 0.000 0.512 17 R N -0.153 120.111 120.500 -0.394 0.000 2.191 17 R HA -0.260 4.079 4.340 -0.001 0.000 0.248 17 R C 2.187 178.301 176.300 -0.310 0.000 1.127 17 R CA 3.053 58.919 56.100 -0.390 0.000 0.943 17 R CB -1.406 28.667 30.300 -0.378 0.000 0.891 17 R HN 0.416 nan 8.270 nan 0.000 0.439 18 T N 0.096 114.488 114.554 -0.269 0.000 2.653 18 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 18 T C 1.764 176.356 174.700 -0.181 0.000 1.035 18 T CA 2.106 64.080 62.100 -0.209 0.000 1.154 18 T CB -0.310 68.445 68.868 -0.187 0.000 0.862 18 T HN 0.226 nan 8.240 nan 0.000 0.441 19 V N 1.450 121.265 119.914 -0.166 0.000 2.407 19 V HA -0.157 3.963 4.120 -0.001 0.000 0.248 19 V C 2.478 178.514 176.094 -0.096 0.000 1.055 19 V CA 1.330 63.565 62.300 -0.107 0.000 1.049 19 V CB -0.574 31.254 31.823 0.008 0.000 0.662 19 V HN 0.392 nan 8.190 nan 0.000 0.455 20 K N 1.038 121.317 120.400 -0.201 0.000 1.969 20 K HA -0.220 4.099 4.320 -0.001 0.000 0.216 20 K C 2.205 178.734 176.600 -0.118 0.000 1.048 20 K CA 2.185 58.379 56.287 -0.155 0.000 0.948 20 K CB -0.514 31.804 32.500 -0.302 0.000 0.726 20 K HN 0.665 nan 8.250 nan 0.000 0.442 21 E N 1.241 121.361 120.200 -0.134 0.000 2.058 21 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 21 E C 2.077 178.601 176.600 -0.127 0.000 0.997 21 E CA 1.323 57.681 56.400 -0.069 0.000 0.801 21 E CB -0.401 29.311 29.700 0.020 0.000 0.746 21 E HN 0.196 nan 8.360 nan 0.000 0.450 22 M N 0.673 120.104 119.600 -0.281 0.000 2.164 22 M HA -0.287 4.193 4.480 -0.001 0.000 0.251 22 M C 1.971 178.023 176.300 -0.412 0.000 1.087 22 M CA 1.523 56.386 55.300 -0.729 0.000 1.071 22 M CB -0.066 32.129 32.600 -0.675 0.000 1.347 22 M HN 0.097 nan 8.290 nan 0.000 0.399 23 V N 0.487 120.290 119.914 -0.185 0.000 2.346 23 V HA -0.251 3.869 4.120 -0.001 0.000 0.244 23 V C 2.328 178.379 176.094 -0.072 0.000 1.037 23 V CA 2.103 64.358 62.300 -0.074 0.000 1.029 23 V CB -0.711 31.174 31.823 0.103 0.000 0.663 23 V HN 0.594 nan 8.190 nan 0.000 0.454 24 K N 0.156 120.531 120.400 -0.042 0.000 2.103 24 K HA -0.276 4.044 4.320 -0.001 0.000 0.207 24 K C 1.542 178.087 176.600 -0.092 0.000 1.048 24 K CA 2.346 58.598 56.287 -0.058 0.000 0.930 24 K CB -0.561 31.895 32.500 -0.073 0.000 0.716 24 K HN 0.376 nan 8.250 nan 0.000 0.444 25 D N 0.964 121.317 120.400 -0.078 0.000 2.144 25 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 25 D C 2.093 178.345 176.300 -0.079 0.000 0.978 25 D CA 0.876 54.863 54.000 -0.022 0.000 0.833 25 D CB -0.121 40.776 40.800 0.162 0.000 0.961 25 D HN 0.307 nan 8.370 nan 0.000 0.470 26 R N 0.209 120.593 120.500 -0.194 0.000 2.120 26 R HA 0.088 4.428 4.340 -0.001 0.000 0.234 26 R C 0.893 176.989 176.300 -0.340 0.000 1.123 26 R CA 1.091 57.032 56.100 -0.266 0.000 0.975 26 R CB -0.244 29.813 30.300 -0.404 0.000 0.866 26 R HN 0.191 nan 8.270 nan 0.000 0.446 27 G N -0.293 108.283 108.800 -0.374 0.000 3.305 27 G HA2 0.023 3.982 3.960 -0.001 0.000 0.649 27 G HA3 0.023 3.982 3.960 -0.001 0.000 0.649 27 G C -1.063 173.674 174.900 -0.272 0.000 1.255 27 G CA -0.882 44.064 45.100 -0.257 0.000 1.137 27 G HN 0.223 nan 8.290 nan 0.000 0.535 28 Y N -0.588 119.694 120.300 -0.031 0.000 2.927 28 Y HA 0.371 4.921 4.550 -0.000 0.000 0.392 28 Y C -0.853 175.044 175.900 -0.005 0.000 1.159 28 Y CA -1.355 56.754 58.100 0.015 0.000 1.220 28 Y CB 0.962 39.415 38.460 -0.012 0.000 1.506 28 Y HN 0.637 nan 8.280 nan 0.000 0.481 29 F N 3.779 123.841 119.950 0.186 0.000 2.371 29 F HA 0.655 5.182 4.527 -0.001 0.000 0.363 29 F C -0.453 175.415 175.800 0.114 0.000 1.122 29 F CA -0.228 57.843 58.000 0.119 0.000 1.129 29 F CB 0.334 39.386 39.000 0.087 0.000 1.173 29 F HN 0.165 nan 8.300 nan 0.000 0.489 30 I N 5.102 125.586 120.570 -0.144 0.000 2.605 30 I HA 0.007 4.177 4.170 -0.001 0.000 0.268 30 I C -0.195 175.909 176.117 -0.023 0.000 1.265 30 I CA -0.653 60.671 61.300 0.040 0.000 1.049 30 I CB 1.361 39.407 38.000 0.075 0.000 1.329 30 I HN 0.566 nan 8.210 nan 0.000 0.494 31 T N 0.705 115.304 114.554 0.074 0.000 2.701 31 T HA -0.238 4.112 4.350 -0.001 0.000 0.269 31 T C 0.872 175.595 174.700 0.039 0.000 1.011 31 T CA 1.175 63.323 62.100 0.081 0.000 1.157 31 T CB 0.962 69.919 68.868 0.149 0.000 1.063 31 T HN 0.820 nan 8.240 nan 0.000 0.457 32 Q N 1.447 121.266 119.800 0.031 0.000 2.302 32 Q HA -0.039 4.301 4.340 -0.001 0.000 0.202 32 Q C 2.155 178.189 176.000 0.057 0.000 0.936 32 Q CA 0.706 56.527 55.803 0.030 0.000 0.886 32 Q CB 0.013 28.758 28.738 0.011 0.000 0.986 32 Q HN 0.880 nan 8.270 nan 0.000 0.487 33 E N 1.083 121.326 120.200 0.071 0.000 2.119 33 E HA -0.338 4.011 4.350 -0.001 0.000 0.221 33 E C 1.649 178.307 176.600 0.095 0.000 1.062 33 E CA 1.936 58.386 56.400 0.084 0.000 0.894 33 E CB -0.311 29.444 29.700 0.093 0.000 0.785 33 E HN 0.512 nan 8.360 nan 0.000 0.472 34 E N 0.210 120.469 120.200 0.098 0.000 2.394 34 E HA -0.179 4.171 4.350 -0.001 0.000 0.202 34 E C 1.502 178.135 176.600 0.056 0.000 1.029 34 E CA 0.807 57.266 56.400 0.100 0.000 0.855 34 E CB 0.232 29.990 29.700 0.096 0.000 0.770 34 E HN 0.041 nan 8.360 nan 0.000 0.527 35 V N -0.016 119.925 119.914 0.045 0.000 3.654 35 V HA -0.077 4.043 4.120 -0.001 0.000 0.204 35 V C 0.789 176.921 176.094 0.064 0.000 1.135 35 V CA 0.633 62.925 62.300 -0.013 0.000 1.368 35 V CB 0.125 31.925 31.823 -0.038 0.000 1.519 35 V HN 0.204 nan 8.190 nan 0.000 0.496 36 E N 2.049 122.289 120.200 0.067 0.000 2.489 36 E HA -0.230 4.120 4.350 -0.001 0.000 0.207 36 E C 0.942 177.663 176.600 0.200 0.000 1.151 36 E CA 0.300 56.766 56.400 0.111 0.000 0.931 36 E CB -0.899 28.850 29.700 0.081 0.000 0.884 36 E HN 0.490 nan 8.360 nan 0.000 0.609 37 L N 1.697 123.066 121.223 0.243 0.000 2.874 37 L HA 0.037 4.377 4.340 -0.001 0.000 0.270 37 L C -2.075 174.988 176.870 0.322 0.000 1.404 37 L CA -1.076 53.925 54.840 0.269 0.000 1.192 37 L CB -0.651 41.595 42.059 0.312 0.000 1.415 37 L HN -0.189 nan 8.230 nan 0.000 0.443 38 P HA -0.312 nan 4.420 nan 0.000 0.289 38 P C 0.691 177.989 177.300 -0.003 0.000 1.627 38 P CA 0.465 63.674 63.100 0.182 0.000 1.277 38 P CB 0.487 32.244 31.700 0.095 0.000 0.626 39 L N 0.957 122.040 121.223 -0.233 0.000 1.971 39 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 39 L C 2.490 179.133 176.870 -0.378 0.000 1.083 39 L CA 1.727 56.080 54.840 -0.812 0.000 0.753 39 L CB -1.304 40.284 42.059 -0.785 0.000 0.893 39 L HN 0.362 nan 8.230 nan 0.000 0.436 40 E N 0.170 120.247 120.200 -0.204 0.000 2.196 40 E HA -0.338 4.011 4.350 -0.001 0.000 0.222 40 E C 1.402 177.941 176.600 -0.102 0.000 1.072 40 E CA 2.422 58.748 56.400 -0.122 0.000 0.902 40 E CB -0.491 29.171 29.700 -0.063 0.000 0.780 40 E HN 0.672 nan 8.360 nan 0.000 0.467 41 D N -0.769 119.590 120.400 -0.069 0.000 2.348 41 D HA -0.064 4.576 4.640 -0.001 0.000 0.248 41 D C 1.042 177.338 176.300 -0.006 0.000 1.142 41 D CA 0.024 54.006 54.000 -0.029 0.000 0.904 41 D CB -0.337 40.475 40.800 0.019 0.000 0.901 41 D HN 0.188 nan 8.370 nan 0.000 0.523 42 F N 0.527 120.338 119.950 -0.230 0.000 2.664 42 F HA 0.201 4.728 4.527 -0.001 0.000 0.296 42 F C 1.563 177.310 175.800 -0.088 0.000 1.125 42 F CA 0.522 58.400 58.000 -0.203 0.000 1.444 42 F CB 0.253 38.916 39.000 -0.561 0.000 1.114 42 F HN -0.226 nan 8.300 nan 0.000 0.576 43 K N 0.382 120.646 120.400 -0.226 0.000 2.167 43 K HA 0.211 4.530 4.320 -0.001 0.000 0.214 43 K C 2.254 178.746 176.600 -0.179 0.000 1.024 43 K CA 0.879 57.061 56.287 -0.174 0.000 0.951 43 K CB -0.554 31.908 32.500 -0.063 0.000 0.907 43 K HN 0.119 nan 8.250 nan 0.000 0.459 44 A N 2.215 124.962 122.820 -0.123 0.000 1.885 44 A HA -0.315 4.005 4.320 -0.001 0.000 0.215 44 A C 2.047 179.532 177.584 -0.166 0.000 1.255 44 A CA 2.548 54.520 52.037 -0.108 0.000 0.692 44 A CB -1.095 17.861 19.000 -0.074 0.000 0.842 44 A HN 0.497 nan 8.150 nan 0.000 0.465 45 K N -1.986 118.314 120.400 -0.167 0.000 1.986 45 K HA -0.239 4.081 4.320 -0.001 0.000 0.230 45 K C 1.738 178.104 176.600 -0.390 0.000 1.048 45 K CA 2.751 58.897 56.287 -0.235 0.000 1.008 45 K CB -0.492 31.962 32.500 -0.078 0.000 0.737 45 K HN 0.585 nan 8.250 nan 0.000 0.447 46 Y N -0.877 118.993 120.300 -0.717 0.000 2.482 46 Y HA 0.161 4.710 4.550 -0.001 0.000 0.270 46 Y C 0.414 176.020 175.900 -0.490 0.000 1.152 46 Y CA -0.433 57.248 58.100 -0.697 0.000 1.292 46 Y CB 0.346 38.114 38.460 -1.153 0.000 1.070 46 Y HN 0.055 nan 8.280 nan 0.000 0.528 47 C N 2.833 121.952 119.300 -0.303 0.000 2.464 47 C HA 0.157 4.616 4.460 -0.001 0.000 0.370 47 C C 0.577 175.486 174.990 -0.136 0.000 1.267 47 C CA -1.455 57.461 59.018 -0.170 0.000 1.781 47 C CB -1.484 26.181 27.740 -0.124 0.000 2.431 47 C HN 0.497 nan 8.230 nan 0.000 0.556 48 D N 2.141 122.484 120.400 -0.095 0.000 2.354 48 D HA -0.019 4.621 4.640 -0.001 0.000 0.238 48 D C 1.379 177.646 176.300 -0.056 0.000 1.250 48 D CA 0.439 54.396 54.000 -0.071 0.000 0.911 48 D CB 0.468 41.240 40.800 -0.047 0.000 1.163 48 D HN 0.476 nan 8.370 nan 0.000 0.456 49 S N 0.648 116.320 115.700 -0.047 0.000 2.392 49 S HA -0.325 4.145 4.470 -0.001 0.000 0.232 49 S C 1.781 176.364 174.600 -0.028 0.000 1.041 49 S CA 1.607 59.785 58.200 -0.037 0.000 1.026 49 S CB -0.446 62.735 63.200 -0.032 0.000 0.845 49 S HN 0.504 nan 8.310 nan 0.000 0.465 50 M N 1.389 120.976 119.600 -0.022 0.000 2.091 50 M HA 0.199 4.678 4.480 -0.001 0.000 0.259 50 M C 1.664 177.956 176.300 -0.014 0.000 1.076 50 M CA 2.008 57.300 55.300 -0.014 0.000 1.111 50 M CB -1.278 31.317 32.600 -0.007 0.000 1.291 50 M HN 0.656 nan 8.290 nan 0.000 0.417 51 G N 0.360 109.152 108.800 -0.013 0.000 3.198 51 G HA2 0.128 4.088 3.960 -0.001 0.000 0.228 51 G HA3 0.128 4.088 3.960 -0.001 0.000 0.228 51 G C -0.444 174.460 174.900 0.006 0.000 1.499 51 G CA -0.528 44.567 45.100 -0.009 0.000 1.104 51 G HN 0.439 nan 8.290 nan 0.000 0.563 52 R N -0.765 119.738 120.500 0.004 0.000 2.781 52 R HA 0.492 4.832 4.340 -0.001 0.000 0.268 52 R C -2.591 173.723 176.300 0.025 0.000 1.047 52 R CA -2.007 54.109 56.100 0.027 0.000 0.925 52 R CB 0.874 31.187 30.300 0.022 0.000 1.246 52 R HN -0.127 nan 8.270 nan 0.000 0.456 53 P HA -0.189 nan 4.420 nan 0.000 0.133 53 P C -0.696 176.613 177.300 0.015 0.000 1.040 53 P CA 0.944 64.085 63.100 0.068 0.000 0.897 53 P CB -0.287 31.458 31.700 0.075 0.000 1.563 54 Q N 0.375 120.152 119.800 -0.038 0.000 2.664 54 Q HA 0.099 4.439 4.340 -0.001 0.000 0.223 54 Q C 1.497 177.495 176.000 -0.002 0.000 1.298 54 Q CA -0.261 55.532 55.803 -0.018 0.000 0.965 54 Q CB 0.028 28.753 28.738 -0.022 0.000 1.510 54 Q HN 0.190 nan 8.270 nan 0.000 0.567 55 R N 0.987 121.505 120.500 0.029 0.000 2.165 55 R HA -0.268 4.072 4.340 -0.001 0.000 0.254 55 R C 1.450 177.754 176.300 0.006 0.000 1.153 55 R CA 1.780 57.894 56.100 0.024 0.000 0.971 55 R CB 0.012 30.377 30.300 0.109 0.000 0.878 55 R HN 0.328 nan 8.270 nan 0.000 0.449 56 K N 0.177 120.599 120.400 0.037 0.000 2.362 56 K HA -0.034 4.286 4.320 -0.001 0.000 0.200 56 K C 1.455 178.077 176.600 0.037 0.000 1.046 56 K CA 0.523 56.841 56.287 0.052 0.000 0.952 56 K CB 0.025 32.579 32.500 0.089 0.000 0.753 56 K HN 0.146 nan 8.250 nan 0.000 0.466 57 M N 0.756 120.360 119.600 0.008 0.000 2.843 57 M HA -0.048 4.432 4.480 -0.001 0.000 0.201 57 M C 0.863 177.179 176.300 0.027 0.000 1.148 57 M CA 0.521 55.798 55.300 -0.038 0.000 1.054 57 M CB 0.064 32.611 32.600 -0.090 0.000 1.810 57 M HN 0.171 nan 8.290 nan 0.000 0.464 58 M N -1.880 117.748 119.600 0.047 0.000 2.818 58 M HA 0.172 4.651 4.480 -0.001 0.000 0.207 58 M C 1.018 177.382 176.300 0.107 0.000 1.874 58 M CA 0.386 55.726 55.300 0.068 0.000 1.238 58 M CB 0.802 33.031 32.600 -0.618 0.000 1.287 58 M HN 0.064 nan 8.290 nan 0.000 0.592 59 S N 3.087 118.763 115.700 -0.039 0.000 3.267 59 S HA -0.117 4.353 4.470 -0.001 0.000 0.188 59 S C 0.161 174.683 174.600 -0.131 0.000 0.639 59 S CA 0.155 58.277 58.200 -0.131 0.000 1.569 59 S CB -2.366 60.697 63.200 -0.228 0.000 1.209 59 S HN 0.428 nan 8.310 nan 0.000 0.494 60 F N 0.970 120.842 119.950 -0.131 0.000 2.440 60 F HA 0.386 4.913 4.527 -0.001 0.000 0.323 60 F C 0.340 176.167 175.800 0.045 0.000 1.192 60 F CA -1.129 56.917 58.000 0.076 0.000 1.252 60 F CB 0.629 39.716 39.000 0.145 0.000 1.214 60 F HN 0.281 nan 8.300 nan 0.000 0.578 61 Q N 3.252 122.904 119.800 -0.247 0.000 2.445 61 Q HA 0.799 5.138 4.340 -0.001 0.000 0.281 61 Q C -1.943 173.657 176.000 -0.668 0.000 1.101 61 Q CA -0.971 54.583 55.803 -0.417 0.000 0.833 61 Q CB 2.124 30.970 28.738 0.181 0.000 1.416 61 Q HN 1.106 nan 8.270 nan 0.000 0.451 62 A N 1.477 123.939 122.820 -0.597 0.000 2.567 62 A HA 0.659 4.979 4.320 -0.001 0.000 0.289 62 A C -1.494 175.767 177.584 -0.539 0.000 1.177 62 A CA -0.918 50.859 52.037 -0.433 0.000 0.694 62 A CB 1.524 20.370 19.000 -0.258 0.000 1.292 62 A HN 0.803 nan 8.150 nan 0.000 0.425 63 N N 0.718 119.202 118.700 -0.361 0.000 2.372 63 N HA 0.468 5.208 4.740 -0.001 0.000 0.291 63 N C -2.991 172.557 175.510 0.063 0.000 1.024 63 N CA -1.466 51.465 53.050 -0.198 0.000 0.873 63 N CB 1.382 39.844 38.487 -0.042 0.000 1.206 63 N HN 0.164 nan 8.380 nan 0.000 0.486 64 P HA -0.074 nan 4.420 nan 0.000 0.256 64 P C 0.399 177.879 177.300 0.300 0.000 1.173 64 P CA 0.446 63.736 63.100 0.318 0.000 0.768 64 P CB -0.026 31.802 31.700 0.214 0.000 0.758 65 T N 0.432 115.206 114.554 0.366 0.000 2.937 65 T HA -0.043 4.307 4.350 -0.001 0.000 0.316 65 T C 0.889 175.743 174.700 0.256 0.000 1.079 65 T CA 0.004 62.365 62.100 0.435 0.000 1.131 65 T CB 0.387 69.456 68.868 0.335 0.000 1.000 65 T HN 0.378 nan 8.240 nan 0.000 0.549 66 E N 0.650 120.977 120.200 0.211 0.000 2.445 66 E HA 0.061 4.411 4.350 -0.001 0.000 0.189 66 E C 1.531 178.204 176.600 0.121 0.000 1.069 66 E CA -0.018 56.458 56.400 0.127 0.000 0.871 66 E CB 0.201 29.940 29.700 0.066 0.000 0.991 66 E HN 0.873 nan 8.360 nan 0.000 0.481 67 E N -0.586 119.708 120.200 0.157 0.000 2.094 67 E HA 0.042 4.392 4.350 -0.001 0.000 0.193 67 E C 1.308 177.993 176.600 0.142 0.000 0.950 67 E CA 0.326 56.810 56.400 0.140 0.000 0.842 67 E CB 0.271 30.066 29.700 0.159 0.000 0.816 67 E HN -0.030 nan 8.360 nan 0.000 0.465 68 S N 0.591 116.396 115.700 0.174 0.000 2.607 68 S HA 0.102 4.572 4.470 -0.001 0.000 0.224 68 S C 1.227 175.962 174.600 0.226 0.000 0.969 68 S CA 0.089 58.416 58.200 0.213 0.000 0.927 68 S CB 0.161 63.477 63.200 0.193 0.000 0.772 68 S HN 0.298 nan 8.310 nan 0.000 0.533 69 I N 0.024 120.697 120.570 0.170 0.000 4.070 69 I HA 0.161 4.331 4.170 -0.001 0.000 0.328 69 I C 2.010 178.192 176.117 0.107 0.000 1.298 69 I CA 0.478 61.866 61.300 0.147 0.000 1.173 69 I CB -0.205 37.873 38.000 0.130 0.000 1.051 69 I HN 0.209 nan 8.210 nan 0.000 0.409 70 S N 0.648 116.403 115.700 0.092 0.000 2.388 70 S HA -0.020 4.450 4.470 -0.001 0.000 0.223 70 S C 1.938 176.543 174.600 0.009 0.000 1.034 70 S CA 1.048 59.277 58.200 0.048 0.000 0.963 70 S CB 0.288 63.511 63.200 0.039 0.000 0.827 70 S HN 0.314 nan 8.310 nan 0.000 0.481 71 K N 0.077 120.476 120.400 -0.001 0.000 2.078 71 K HA 0.082 4.402 4.320 -0.001 0.000 0.203 71 K C -0.225 176.152 176.600 -0.372 0.000 1.043 71 K CA 0.714 56.874 56.287 -0.211 0.000 0.960 71 K CB -0.103 32.227 32.500 -0.283 0.000 0.761 71 K HN 0.372 nan 8.250 nan 0.000 0.448 72 F N 0.969 120.939 119.950 0.033 0.000 2.461 72 F HA 0.350 4.877 4.527 -0.001 0.000 0.321 72 F C -2.057 173.772 175.800 0.049 0.000 1.203 72 F CA -3.086 54.936 58.000 0.038 0.000 1.238 72 F CB 0.404 39.426 39.000 0.036 0.000 1.528 72 F HN -0.163 nan 8.300 nan 0.000 0.554 73 P HA -0.215 nan 4.420 nan 0.000 0.213 73 P C 1.591 178.985 177.300 0.156 0.000 1.176 73 P CA 1.854 65.031 63.100 0.130 0.000 0.919 73 P CB 0.304 32.054 31.700 0.082 0.000 0.791 74 D N -1.427 119.070 120.400 0.162 0.000 2.191 74 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 74 D C 1.216 177.594 176.300 0.129 0.000 1.003 74 D CA 0.769 54.853 54.000 0.140 0.000 0.867 74 D CB -0.561 40.311 40.800 0.120 0.000 0.926 74 D HN 0.178 nan 8.370 nan 0.000 0.450 75 M N -1.300 118.385 119.600 0.141 0.000 2.207 75 M HA 0.338 4.818 4.480 -0.001 0.000 0.311 75 M C 0.885 177.277 176.300 0.152 0.000 1.127 75 M CA 1.084 56.456 55.300 0.119 0.000 1.181 75 M CB 1.248 33.895 32.600 0.078 0.000 1.409 75 M HN 0.127 nan 8.290 nan 0.000 0.461 76 G N 0.296 109.198 108.800 0.169 0.000 2.302 76 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.108 76 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.108 76 G C -0.541 174.319 174.900 -0.068 0.000 0.930 76 G CA -0.101 45.067 45.100 0.113 0.000 1.168 76 G HN 0.643 nan 8.290 nan 0.000 0.398 77 S N 1.724 117.434 115.700 0.017 0.000 2.980 77 S HA 0.106 4.576 4.470 -0.001 0.000 0.324 77 S C 0.273 174.770 174.600 -0.173 0.000 0.784 77 S CA 0.619 58.874 58.200 0.092 0.000 2.221 77 S CB -1.460 61.922 63.200 0.303 0.000 1.225 77 S HN 0.688 nan 8.310 nan 0.000 0.692 78 L N 3.436 124.387 121.223 -0.453 0.000 2.330 78 L HA 0.610 4.949 4.340 -0.001 0.000 0.271 78 L C -0.653 175.857 176.870 -0.601 0.000 1.013 78 L CA -1.010 53.516 54.840 -0.522 0.000 0.816 78 L CB 1.300 43.213 42.059 -0.244 0.000 1.287 78 L HN 0.642 nan 8.230 nan 0.000 0.435 79 W N 6.115 126.930 121.300 -0.808 0.000 2.286 79 W HA 0.432 5.092 4.660 -0.001 0.000 0.296 79 W C -1.071 175.315 176.519 -0.222 0.000 0.911 79 W CA -0.838 56.122 57.345 -0.642 0.000 1.761 79 W CB 1.496 30.520 29.460 -0.726 0.000 1.820 79 W HN 0.302 nan 8.180 nan 0.000 0.403 80 V N 3.324 122.942 119.914 -0.493 0.000 2.715 80 V HA 0.046 4.165 4.120 -0.001 0.000 0.299 80 V C 0.169 175.869 176.094 -0.657 0.000 1.054 80 V CA 0.496 62.637 62.300 -0.265 0.000 1.077 80 V CB 1.526 33.444 31.823 0.158 0.000 0.972 80 V HN 0.437 nan 8.190 nan 0.000 0.484 81 E N 4.054 124.076 120.200 -0.295 0.000 2.409 81 E HA 0.346 4.696 4.350 -0.001 0.000 0.259 81 E C -1.555 175.143 176.600 0.163 0.000 0.932 81 E CA -0.699 55.566 56.400 -0.224 0.000 0.809 81 E CB 0.778 30.325 29.700 -0.255 0.000 1.341 81 E HN 0.465 nan 8.360 nan 0.000 0.405 82 F N 2.862 122.772 119.950 -0.067 0.000 2.466 82 F HA 0.189 4.716 4.527 -0.000 0.000 0.363 82 F C 0.813 176.647 175.800 0.056 0.000 1.109 82 F CA -1.799 56.209 58.000 0.014 0.000 1.161 82 F CB -0.287 38.730 39.000 0.029 0.000 1.117 82 F HN 0.341 nan 8.300 nan 0.000 0.539 83 C N 5.156 124.640 119.300 0.307 0.000 2.663 83 C HA 0.023 4.483 4.460 -0.001 0.000 0.398 83 C C 1.589 176.680 174.990 0.168 0.000 1.356 83 C CA -0.494 58.672 59.018 0.246 0.000 1.629 83 C CB -1.709 26.235 27.740 0.339 0.000 2.402 83 C HN 0.846 nan 8.230 nan 0.000 0.598 84 D N 2.188 122.674 120.400 0.144 0.000 2.393 84 D HA -0.091 4.549 4.640 -0.001 0.000 0.220 84 D C 0.541 176.891 176.300 0.084 0.000 0.974 84 D CA 1.211 55.274 54.000 0.105 0.000 0.931 84 D CB 0.161 41.016 40.800 0.091 0.000 0.889 84 D HN 0.731 nan 8.370 nan 0.000 0.512 85 E N -0.179 120.073 120.200 0.086 0.000 2.035 85 E HA 0.097 4.446 4.350 -0.001 0.000 0.271 85 E C -1.627 174.998 176.600 0.041 0.000 0.953 85 E CA -1.870 54.568 56.400 0.063 0.000 0.777 85 E CB 1.430 31.169 29.700 0.065 0.000 1.104 85 E HN -0.066 nan 8.360 nan 0.000 0.408 86 P HA -0.192 nan 4.420 nan 0.000 0.220 86 P C -0.152 177.151 177.300 0.006 0.000 1.144 86 P CA 1.247 64.361 63.100 0.024 0.000 0.808 86 P CB 0.292 32.004 31.700 0.019 0.000 0.763 87 S N -1.914 113.784 115.700 -0.003 0.000 2.556 87 S HA 0.547 5.016 4.470 -0.001 0.000 0.271 87 S C -1.684 172.892 174.600 -0.039 0.000 1.135 87 S CA -0.649 57.533 58.200 -0.030 0.000 0.858 87 S CB 1.458 64.648 63.200 -0.017 0.000 1.114 87 S HN -0.312 nan 8.310 nan 0.000 0.468 88 V N 2.223 122.085 119.914 -0.087 0.000 2.614 88 V HA 0.771 4.890 4.120 -0.001 0.000 0.281 88 V C 0.260 176.283 176.094 -0.119 0.000 1.031 88 V CA -0.174 62.056 62.300 -0.117 0.000 0.899 88 V CB 0.738 32.405 31.823 -0.261 0.000 1.037 88 V HN 1.062 nan 8.190 nan 0.000 0.456 89 G N 0.915 109.692 108.800 -0.038 0.000 2.687 89 G HA2 0.538 4.498 3.960 -0.001 0.000 0.291 89 G HA3 0.538 4.498 3.960 -0.001 0.000 0.291 89 G C 0.400 175.324 174.900 0.040 0.000 1.420 89 G CA 0.093 45.186 45.100 -0.012 0.000 0.796 89 G HN 0.730 nan 8.290 nan 0.000 0.485 90 V N -0.002 119.936 119.914 0.040 0.000 2.404 90 V HA -0.390 3.730 4.120 -0.001 0.000 0.247 90 V C 2.655 178.796 176.094 0.079 0.000 1.126 90 V CA 3.535 65.870 62.300 0.058 0.000 1.096 90 V CB -0.440 31.406 31.823 0.038 0.000 0.919 90 V HN 0.837 nan 8.190 nan 0.000 0.464 91 K N -1.279 119.165 120.400 0.074 0.000 1.984 91 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 91 K C 2.049 178.723 176.600 0.124 0.000 1.046 91 K CA 2.037 58.375 56.287 0.085 0.000 0.934 91 K CB -0.526 32.016 32.500 0.070 0.000 0.717 91 K HN 0.777 nan 8.250 nan 0.000 0.438 92 T N 1.133 115.770 114.554 0.138 0.000 2.788 92 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 92 T C 1.786 176.670 174.700 0.308 0.000 1.044 92 T CA 1.116 63.342 62.100 0.210 0.000 1.139 92 T CB -0.165 68.821 68.868 0.196 0.000 0.867 92 T HN 0.032 nan 8.240 nan 0.000 0.454 93 M N 1.394 121.174 119.600 0.299 0.000 2.106 93 M HA -0.032 4.447 4.480 -0.001 0.000 0.259 93 M C 1.998 178.453 176.300 0.258 0.000 1.068 93 M CA 1.419 56.930 55.300 0.352 0.000 1.100 93 M CB -0.588 32.162 32.600 0.250 0.000 1.351 93 M HN -0.045 nan 8.290 nan 0.000 0.404 94 K N -1.034 119.476 120.400 0.182 0.000 2.362 94 K HA -0.039 4.281 4.320 -0.001 0.000 0.200 94 K C 1.646 178.336 176.600 0.150 0.000 1.046 94 K CA 1.426 57.800 56.287 0.145 0.000 0.952 94 K CB -0.329 32.232 32.500 0.101 0.000 0.753 94 K HN 0.436 nan 8.250 nan 0.000 0.466 95 T N 0.409 115.072 114.554 0.182 0.000 2.985 95 T HA -0.033 4.317 4.350 -0.001 0.000 0.266 95 T C 1.314 176.179 174.700 0.275 0.000 1.076 95 T CA 0.581 62.797 62.100 0.194 0.000 1.135 95 T CB -0.091 68.884 68.868 0.178 0.000 0.890 95 T HN 0.042 nan 8.240 nan 0.000 0.480 96 F N 1.626 121.594 119.950 0.029 0.000 2.238 96 F HA 0.123 4.650 4.527 -0.001 0.000 0.262 96 F C 2.274 178.107 175.800 0.055 0.000 1.196 96 F CA -0.100 57.880 58.000 -0.033 0.000 1.056 96 F CB -0.887 37.855 39.000 -0.430 0.000 1.032 96 F HN -0.254 nan 8.300 nan 0.000 0.545 97 V N 1.929 121.977 119.914 0.223 0.000 2.440 97 V HA -0.412 3.708 4.120 -0.001 0.000 0.273 97 V C 1.978 178.095 176.094 0.037 0.000 1.166 97 V CA 2.019 64.382 62.300 0.105 0.000 1.132 97 V CB -1.015 30.885 31.823 0.129 0.000 0.735 97 V HN 0.381 nan 8.190 nan 0.000 0.460 98 I N -1.303 119.296 120.570 0.049 0.000 2.731 98 I HA -0.055 4.114 4.170 -0.001 0.000 0.235 98 I C 2.254 178.351 176.117 -0.034 0.000 1.064 98 I CA 1.730 63.028 61.300 -0.002 0.000 1.439 98 I CB -1.653 36.343 38.000 -0.007 0.000 1.255 98 I HN 0.317 nan 8.210 nan 0.000 0.446 99 H N 1.292 120.321 119.070 -0.070 0.000 2.322 99 H HA -0.275 4.280 4.556 -0.001 0.000 0.282 99 H C 2.274 177.424 175.328 -0.296 0.000 1.130 99 H CA 2.893 58.855 56.048 -0.143 0.000 1.160 99 H CB -0.098 29.651 29.762 -0.022 0.000 1.352 99 H HN 0.253 nan 8.280 nan 0.000 0.469 100 I N -0.454 120.058 120.570 -0.096 0.000 2.060 100 I HA -0.350 3.819 4.170 -0.001 0.000 0.233 100 I C 2.787 178.835 176.117 -0.114 0.000 1.054 100 I CA 1.712 62.939 61.300 -0.120 0.000 1.318 100 I CB -0.506 37.344 38.000 -0.250 0.000 1.054 100 I HN 0.472 nan 8.210 nan 0.000 0.395 101 Q N 1.134 120.883 119.800 -0.085 0.000 2.146 101 Q HA -0.348 3.992 4.340 -0.001 0.000 0.217 101 Q C 1.814 177.734 176.000 -0.134 0.000 1.023 101 Q CA 2.673 58.432 55.803 -0.073 0.000 0.903 101 Q CB -0.380 28.328 28.738 -0.051 0.000 0.990 101 Q HN 0.492 nan 8.270 nan 0.000 0.413 102 E N 0.029 120.114 120.200 -0.191 0.000 1.992 102 E HA -0.168 4.181 4.350 -0.001 0.000 0.202 102 E C 1.299 177.668 176.600 -0.385 0.000 1.007 102 E CA 1.065 57.307 56.400 -0.262 0.000 0.857 102 E CB -0.176 29.352 29.700 -0.286 0.000 0.796 102 E HN 0.225 nan 8.360 nan 0.000 0.486 103 K N 1.694 121.746 120.400 -0.580 0.000 2.738 103 K HA -0.184 4.136 4.320 -0.001 0.000 0.204 103 K C -0.128 175.989 176.600 -0.805 0.000 0.978 103 K CA 0.236 56.015 56.287 -0.847 0.000 0.960 103 K CB -1.456 30.273 32.500 -1.284 0.000 0.791 103 K HN 0.365 nan 8.250 nan 0.000 0.481 104 N N 0.593 119.030 118.700 -0.440 0.000 2.726 104 N HA -0.234 4.505 4.740 -0.001 0.000 0.287 104 N C -0.711 174.669 175.510 -0.216 0.000 1.052 104 N CA -0.017 52.885 53.050 -0.246 0.000 0.805 104 N CB -0.783 37.605 38.487 -0.165 0.000 0.944 104 N HN 0.148 nan 8.380 nan 0.000 0.574 105 F N 0.312 120.174 119.950 -0.146 0.000 2.368 105 F HA 0.090 4.617 4.527 -0.001 0.000 0.308 105 F C 1.903 177.662 175.800 -0.069 0.000 1.198 105 F CA -0.450 57.472 58.000 -0.131 0.000 1.130 105 F CB 0.831 39.723 39.000 -0.180 0.000 1.300 105 F HN 0.290 nan 8.300 nan 0.000 0.537 106 Q N -0.674 119.279 119.800 0.255 0.000 2.511 106 Q HA 0.153 4.493 4.340 -0.001 0.000 0.236 106 Q C -0.459 175.570 176.000 0.049 0.000 0.893 106 Q CA 0.487 56.357 55.803 0.112 0.000 0.947 106 Q CB 1.278 30.073 28.738 0.095 0.000 1.110 106 Q HN 0.545 nan 8.270 nan 0.000 0.591 107 T N -1.003 113.516 114.554 -0.060 0.000 2.916 107 T HA 0.467 4.817 4.350 -0.001 0.000 0.298 107 T C -0.534 174.095 174.700 -0.119 0.000 1.031 107 T CA -0.479 61.569 62.100 -0.087 0.000 0.993 107 T CB 1.607 70.461 68.868 -0.023 0.000 1.045 107 T HN 0.203 nan 8.240 nan 0.000 0.454 108 G N 3.574 112.375 108.800 0.001 0.000 4.178 108 G HA2 0.271 4.230 3.960 -0.001 0.000 0.287 108 G HA3 0.271 4.230 3.960 -0.001 0.000 0.287 108 G C 0.432 175.504 174.900 0.286 0.000 1.293 108 G CA -0.311 44.852 45.100 0.104 0.000 1.393 108 G HN 0.650 nan 8.290 nan 0.000 0.623 109 I N 2.099 122.745 120.570 0.127 0.000 2.755 109 I HA -0.023 4.147 4.170 -0.001 0.000 0.303 109 I C 0.012 176.185 176.117 0.095 0.000 1.168 109 I CA -0.299 60.971 61.300 -0.050 0.000 1.588 109 I CB -0.502 37.397 38.000 -0.168 0.000 1.509 109 I HN 0.145 nan 8.210 nan 0.000 0.734 110 F N 7.641 127.532 119.950 -0.098 0.000 2.659 110 F HA 0.108 4.635 4.527 -0.001 0.000 0.360 110 F C 1.172 176.805 175.800 -0.279 0.000 1.218 110 F CA -0.435 57.328 58.000 -0.394 0.000 1.317 110 F CB -0.255 38.494 39.000 -0.419 0.000 1.697 110 F HN 0.150 nan 8.300 nan 0.000 0.637 111 V N 5.355 125.285 119.914 0.027 0.000 3.335 111 V HA -0.271 3.848 4.120 -0.001 0.000 0.271 111 V C 0.663 176.645 176.094 -0.188 0.000 1.254 111 V CA 0.486 62.668 62.300 -0.197 0.000 1.244 111 V CB -3.187 28.284 31.823 -0.586 0.000 1.027 111 V HN 0.520 nan 8.190 nan 0.000 0.541 112 Y N 0.669 120.819 120.300 -0.250 0.000 3.267 112 Y HA -0.197 4.353 4.550 -0.001 0.000 0.355 112 Y C 1.314 177.110 175.900 -0.173 0.000 1.246 112 Y CA 0.667 58.580 58.100 -0.311 0.000 1.540 112 Y CB 0.161 38.310 38.460 -0.518 0.000 1.175 112 Y HN 0.550 nan 8.280 nan 0.000 0.636 113 Q N 0.526 120.386 119.800 0.101 0.000 2.246 113 Q HA 0.296 4.636 4.340 -0.001 0.000 0.222 113 Q C 0.252 176.316 176.000 0.107 0.000 0.851 113 Q CA 0.414 56.233 55.803 0.027 0.000 0.945 113 Q CB 0.446 29.192 28.738 0.014 0.000 1.122 113 Q HN 0.876 nan 8.270 nan 0.000 0.508 114 N N -0.339 118.498 118.700 0.229 0.000 2.441 114 N HA 0.057 4.796 4.740 -0.001 0.000 0.257 114 N C -0.220 175.335 175.510 0.075 0.000 1.058 114 N CA 0.921 54.048 53.050 0.129 0.000 0.853 114 N CB 0.842 39.358 38.487 0.049 0.000 1.694 114 N HN 0.263 nan 8.380 nan 0.000 0.542 115 N N 0.004 118.641 118.700 -0.106 0.000 3.712 115 N HA 0.167 4.907 4.740 -0.001 0.000 0.340 115 N C -1.671 173.512 175.510 -0.544 0.000 1.161 115 N CA -0.253 52.595 53.050 -0.336 0.000 0.639 115 N CB 1.417 39.816 38.487 -0.147 0.000 3.552 115 N HN -0.180 nan 8.380 nan 0.000 0.452 116 I N 1.543 121.900 120.570 -0.354 0.000 2.563 116 I HA 0.183 4.353 4.170 -0.001 0.000 0.285 116 I C -0.532 175.485 176.117 -0.168 0.000 1.123 116 I CA -0.252 60.852 61.300 -0.325 0.000 1.059 116 I CB 1.421 39.181 38.000 -0.400 0.000 1.229 116 I HN 0.616 nan 8.210 nan 0.000 0.442 117 T N 4.871 119.356 114.554 -0.116 0.000 2.640 117 T HA 0.036 4.386 4.350 -0.001 0.000 0.252 117 T C -1.723 172.944 174.700 -0.054 0.000 1.038 117 T CA -0.769 61.294 62.100 -0.062 0.000 1.307 117 T CB -0.593 68.264 68.868 -0.019 0.000 1.014 117 T HN 0.359 nan 8.240 nan 0.000 0.523 118 P HA -0.046 nan 4.420 nan 0.000 0.238 118 P C 1.096 178.388 177.300 -0.012 0.000 1.175 118 P CA 0.452 63.530 63.100 -0.037 0.000 0.757 118 P CB -0.135 31.547 31.700 -0.029 0.000 0.839 119 S N -0.438 115.258 115.700 -0.007 0.000 2.453 119 S HA -0.014 4.456 4.470 -0.001 0.000 0.231 119 S C 1.913 176.524 174.600 0.019 0.000 1.005 119 S CA 1.059 59.264 58.200 0.008 0.000 0.949 119 S CB -0.291 62.916 63.200 0.011 0.000 0.774 119 S HN 0.257 nan 8.310 nan 0.000 0.510 120 A N 0.745 123.570 122.820 0.009 0.000 2.169 120 A HA 0.333 4.653 4.320 -0.001 0.000 0.210 120 A C 1.936 179.538 177.584 0.029 0.000 1.168 120 A CA 0.188 52.237 52.037 0.019 0.000 0.813 120 A CB -0.231 18.763 19.000 -0.011 0.000 0.861 120 A HN 0.377 nan 8.150 nan 0.000 0.481 121 M N -0.626 118.981 119.600 0.012 0.000 2.334 121 M HA -0.015 4.465 4.480 -0.001 0.000 0.266 121 M C 1.323 177.657 176.300 0.057 0.000 1.082 121 M CA 0.983 56.304 55.300 0.034 0.000 1.141 121 M CB -0.432 32.175 32.600 0.012 0.000 1.380 121 M HN 0.164 nan 8.290 nan 0.000 0.440 122 K N 0.988 121.415 120.400 0.045 0.000 2.589 122 K HA -0.031 4.288 4.320 -0.001 0.000 0.195 122 K C 0.994 177.632 176.600 0.064 0.000 1.042 122 K CA 0.721 57.038 56.287 0.049 0.000 0.940 122 K CB -0.308 32.215 32.500 0.037 0.000 0.776 122 K HN 0.312 nan 8.250 nan 0.000 0.487 123 L N -0.104 121.169 121.223 0.083 0.000 3.017 123 L HA 0.154 4.494 4.340 -0.001 0.000 0.255 123 L C 0.837 177.802 176.870 0.160 0.000 1.247 123 L CA 0.018 54.926 54.840 0.113 0.000 1.038 123 L CB 0.150 42.279 42.059 0.117 0.000 1.380 123 L HN -0.045 nan 8.230 nan 0.000 0.548 124 V N 1.370 121.367 119.914 0.139 0.000 2.607 124 V HA 0.042 4.162 4.120 -0.001 0.000 0.228 124 V C -0.345 175.820 176.094 0.119 0.000 1.106 124 V CA 0.862 63.255 62.300 0.154 0.000 1.141 124 V CB -0.721 31.191 31.823 0.149 0.000 0.808 124 V HN 0.261 nan 8.190 nan 0.000 0.501 125 P HA -0.255 nan 4.420 nan 0.000 0.219 125 P C 1.841 179.183 177.300 0.069 0.000 1.145 125 P CA 2.189 65.335 63.100 0.077 0.000 0.813 125 P CB -0.252 31.487 31.700 0.064 0.000 0.771 126 S N 1.465 117.208 115.700 0.071 0.000 2.390 126 S HA -0.203 4.267 4.470 -0.001 0.000 0.234 126 S C 1.467 176.097 174.600 0.051 0.000 1.063 126 S CA 1.752 59.988 58.200 0.061 0.000 1.108 126 S CB -1.465 61.775 63.200 0.067 0.000 0.975 126 S HN 0.307 nan 8.310 nan 0.000 0.442 127 I N 0.986 121.589 120.570 0.054 0.000 2.682 127 I HA 0.563 4.732 4.170 -0.001 0.000 0.302 127 I C -3.274 172.867 176.117 0.040 0.000 1.180 127 I CA -3.462 57.862 61.300 0.039 0.000 1.146 127 I CB -0.566 37.456 38.000 0.036 0.000 1.756 127 I HN -0.000 nan 8.210 nan 0.000 0.559 128 P HA 0.430 nan 4.420 nan 0.000 0.279 128 P C -2.088 175.231 177.300 0.032 0.000 1.239 128 P CA -0.889 62.235 63.100 0.039 0.000 0.789 128 P CB 0.268 31.991 31.700 0.038 0.000 0.933 129 P HA 0.253 nan 4.420 nan 0.000 0.275 129 P C 0.014 177.346 177.300 0.052 0.000 1.310 129 P CA 0.077 63.203 63.100 0.044 0.000 0.904 129 P CB 0.440 32.166 31.700 0.043 0.000 1.381 130 A N 0.501 123.353 122.820 0.053 0.000 2.332 130 A HA 0.547 4.867 4.320 -0.001 0.000 0.258 130 A C 0.745 178.369 177.584 0.067 0.000 1.087 130 A CA 0.293 52.368 52.037 0.062 0.000 0.802 130 A CB 0.091 19.134 19.000 0.072 0.000 1.042 130 A HN 0.257 nan 8.150 nan 0.000 0.489 131 T N -1.089 113.508 114.554 0.072 0.000 2.675 131 T HA 0.820 5.170 4.350 -0.001 0.000 0.241 131 T C -0.044 174.719 174.700 0.104 0.000 0.949 131 T CA -0.530 61.624 62.100 0.091 0.000 1.077 131 T CB 0.465 69.396 68.868 0.105 0.000 1.797 131 T HN 0.714 nan 8.240 nan 0.000 0.551 132 I N -0.379 120.272 120.570 0.136 0.000 2.614 132 I HA 0.368 4.537 4.170 -0.001 0.000 0.300 132 I C -2.008 174.233 176.117 0.206 0.000 1.825 132 I CA -0.446 60.987 61.300 0.222 0.000 0.951 132 I CB 2.168 40.311 38.000 0.238 0.000 1.487 132 I HN 0.838 nan 8.210 nan 0.000 0.581 133 E N 2.935 123.284 120.200 0.248 0.000 3.029 133 E HA 0.009 4.359 4.350 -0.001 0.000 0.267 133 E C -1.472 175.205 176.600 0.129 0.000 1.179 133 E CA -0.088 56.451 56.400 0.231 0.000 0.546 133 E CB 0.674 30.441 29.700 0.112 0.000 1.034 133 E HN 0.660 nan 8.360 nan 0.000 0.495 134 T N 0.630 115.372 114.554 0.314 0.000 2.794 134 T HA 0.798 5.148 4.350 -0.001 0.000 0.280 134 T C -0.684 174.312 174.700 0.494 0.000 0.987 134 T CA -0.458 61.848 62.100 0.343 0.000 0.993 134 T CB 0.556 69.608 68.868 0.307 0.000 0.939 134 T HN 0.132 nan 8.240 nan 0.000 0.449 135 F N 3.156 123.051 119.950 -0.091 0.000 2.562 135 F HA 0.443 4.970 4.527 -0.000 0.000 0.319 135 F C -0.037 175.253 175.800 -0.850 0.000 1.154 135 F CA -1.889 55.917 58.000 -0.322 0.000 0.931 135 F CB 1.761 40.618 39.000 -0.237 0.000 1.198 135 F HN 0.756 nan 8.300 nan 0.000 0.444 136 N N 3.385 121.556 118.700 -0.881 0.000 2.488 136 N HA 0.081 4.821 4.740 -0.001 0.000 0.274 136 N C 0.873 176.071 175.510 -0.519 0.000 1.111 136 N CA 0.217 52.583 53.050 -1.140 0.000 0.974 136 N CB 0.809 38.559 38.487 -1.229 0.000 1.089 136 N HN 0.666 nan 8.380 nan 0.000 0.465 137 E N 2.756 122.679 120.200 -0.461 0.000 2.476 137 E HA -0.424 3.926 4.350 -0.001 0.000 0.236 137 E C 1.482 177.957 176.600 -0.209 0.000 0.891 137 E CA 2.469 58.697 56.400 -0.287 0.000 1.021 137 E CB -1.248 28.328 29.700 -0.207 0.000 1.055 137 E HN 0.781 nan 8.360 nan 0.000 0.533 138 A N 1.135 123.861 122.820 -0.157 0.000 1.477 138 A HA -0.401 3.919 4.320 -0.001 0.000 0.350 138 A C 2.296 179.795 177.584 -0.142 0.000 4.342 138 A CA 4.412 56.368 52.037 -0.135 0.000 0.935 138 A CB -1.719 17.204 19.000 -0.129 0.000 0.711 138 A HN 0.781 nan 8.150 nan 0.000 0.563 139 A N -1.977 120.743 122.820 -0.166 0.000 2.167 139 A HA 0.420 4.740 4.320 -0.001 0.000 0.214 139 A C 1.846 179.334 177.584 -0.160 0.000 1.151 139 A CA 1.357 53.293 52.037 -0.168 0.000 0.735 139 A CB -0.324 18.554 19.000 -0.202 0.000 0.802 139 A HN 0.712 nan 8.150 nan 0.000 0.467 140 L N -1.202 119.926 121.223 -0.157 0.000 2.664 140 L HA 0.097 4.436 4.340 -0.001 0.000 0.233 140 L C 1.703 178.476 176.870 -0.162 0.000 1.113 140 L CA -0.026 54.727 54.840 -0.144 0.000 0.896 140 L CB 0.404 42.380 42.059 -0.139 0.000 1.163 140 L HN 0.117 nan 8.230 nan 0.000 0.497 141 V N -1.050 118.767 119.914 -0.162 0.000 2.548 141 V HA -0.029 4.091 4.120 -0.001 0.000 0.249 141 V C 1.024 177.002 176.094 -0.192 0.000 1.055 141 V CA 0.772 62.970 62.300 -0.170 0.000 1.065 141 V CB 0.011 31.746 31.823 -0.146 0.000 0.681 141 V HN 0.097 nan 8.190 nan 0.000 0.462 142 V N -0.006 119.802 119.914 -0.178 0.000 2.919 142 V HA 0.434 4.553 4.120 -0.001 0.000 0.316 142 V C -0.462 175.514 176.094 -0.197 0.000 1.077 142 V CA -0.852 61.328 62.300 -0.200 0.000 0.977 142 V CB 2.136 33.851 31.823 -0.181 0.000 1.039 142 V HN 0.369 nan 8.190 nan 0.000 0.441 143 N N 1.802 120.343 118.700 -0.264 0.000 2.444 143 N HA 0.250 4.990 4.740 -0.001 0.000 0.271 143 N C 0.832 176.262 175.510 -0.135 0.000 1.069 143 N CA -0.127 52.794 53.050 -0.216 0.000 0.965 143 N CB 1.050 39.303 38.487 -0.390 0.000 1.092 143 N HN 0.702 nan 8.380 nan 0.000 0.476 144 I N 1.645 122.140 120.570 -0.125 0.000 2.233 144 I HA -0.082 4.088 4.170 -0.001 0.000 0.243 144 I C 1.767 177.826 176.117 -0.098 0.000 1.093 144 I CA 1.379 62.597 61.300 -0.138 0.000 1.380 144 I CB -0.647 37.250 38.000 -0.172 0.000 1.067 144 I HN 0.537 nan 8.210 nan 0.000 0.413 145 T N -1.664 112.775 114.554 -0.193 0.000 3.077 145 T HA -0.196 4.154 4.350 -0.001 0.000 0.269 145 T C 1.420 176.129 174.700 0.015 0.000 1.146 145 T CA 1.276 63.246 62.100 -0.216 0.000 1.091 145 T CB -0.893 67.635 68.868 -0.567 0.000 0.892 145 T HN 0.546 nan 8.240 nan 0.000 0.533 146 H N -0.086 118.934 119.070 -0.084 0.000 2.533 146 H HA 0.306 4.862 4.556 -0.001 0.000 0.271 146 H C 0.104 175.446 175.328 0.023 0.000 1.000 146 H CA -0.349 55.677 56.048 -0.037 0.000 1.149 146 H CB -0.389 29.352 29.762 -0.034 0.000 1.375 146 H HN 0.590 nan 8.280 nan 0.000 0.582 147 H N -0.273 118.792 119.070 -0.008 0.000 2.473 147 H HA 0.126 4.682 4.556 -0.001 0.000 0.327 147 H C 1.279 176.581 175.328 -0.044 0.000 1.105 147 H CA -0.250 55.781 56.048 -0.029 0.000 1.280 147 H CB 0.852 30.589 29.762 -0.042 0.000 1.450 147 H HN 0.106 nan 8.280 nan 0.000 0.492 148 E N 2.730 122.664 120.200 -0.443 0.000 2.196 148 E HA -0.257 4.093 4.350 -0.001 0.000 0.222 148 E C 1.390 177.785 176.600 -0.342 0.000 1.072 148 E CA 2.182 58.351 56.400 -0.385 0.000 0.902 148 E CB -0.037 29.413 29.700 -0.415 0.000 0.780 148 E HN 0.645 nan 8.360 nan 0.000 0.467 149 L N 0.392 121.298 121.223 -0.528 0.000 2.554 149 L HA 0.040 4.380 4.340 -0.001 0.000 0.226 149 L C 0.015 176.818 176.870 -0.111 0.000 1.137 149 L CA -0.049 54.641 54.840 -0.250 0.000 0.863 149 L CB 0.381 42.320 42.059 -0.201 0.000 0.985 149 L HN -0.059 nan 8.230 nan 0.000 0.451 150 V N 1.434 121.287 119.914 -0.102 0.000 2.370 150 V HA 0.398 4.518 4.120 -0.001 0.000 0.283 150 V C -2.059 174.008 176.094 -0.046 0.000 1.023 150 V CA -1.233 61.037 62.300 -0.050 0.000 0.857 150 V CB 1.421 33.194 31.823 -0.082 0.000 0.985 150 V HN 0.028 nan 8.190 nan 0.000 0.443 151 P HA 0.359 nan 4.420 nan 0.000 0.289 151 P C -1.061 176.338 177.300 0.165 0.000 1.293 151 P CA -0.992 62.130 63.100 0.037 0.000 0.897 151 P CB 1.717 33.434 31.700 0.028 0.000 1.166 152 K N 3.012 123.467 120.400 0.091 0.000 2.307 152 K HA 0.036 4.356 4.320 -0.001 0.000 0.285 152 K C -0.730 175.960 176.600 0.150 0.000 1.073 152 K CA 0.323 56.653 56.287 0.072 0.000 0.996 152 K CB -0.462 32.037 32.500 -0.002 0.000 0.994 152 K HN 0.439 nan 8.250 nan 0.000 0.452 153 H N 2.699 121.716 119.070 -0.089 0.000 2.509 153 H HA 0.491 5.047 4.556 -0.001 0.000 0.359 153 H C -0.002 175.290 175.328 -0.059 0.000 1.253 153 H CA -0.862 55.137 56.048 -0.082 0.000 1.373 153 H CB 0.830 30.546 29.762 -0.076 0.000 1.555 153 H HN 0.472 nan 8.280 nan 0.000 0.586 154 I N 1.183 121.794 120.570 0.069 0.000 2.724 154 I HA 0.065 4.234 4.170 -0.001 0.000 0.284 154 I C -0.083 176.063 176.117 0.048 0.000 1.388 154 I CA -0.393 60.930 61.300 0.038 0.000 1.081 154 I CB 1.593 39.585 38.000 -0.013 0.000 1.368 154 I HN 0.471 nan 8.210 nan 0.000 0.429 155 R N 4.990 125.545 120.500 0.091 0.000 2.641 155 R HA 0.669 5.008 4.340 -0.001 0.000 0.269 155 R C -0.864 175.560 176.300 0.207 0.000 1.074 155 R CA -0.014 56.168 56.100 0.136 0.000 1.133 155 R CB 0.826 31.208 30.300 0.137 0.000 1.029 155 R HN 0.504 nan 8.270 nan 0.000 0.488 156 L N 0.368 121.704 121.223 0.189 0.000 2.283 156 L HA 0.498 4.838 4.340 -0.001 0.000 0.259 156 L C -0.163 176.835 176.870 0.214 0.000 1.027 156 L CA -1.297 53.654 54.840 0.183 0.000 0.828 156 L CB 1.689 43.788 42.059 0.066 0.000 1.380 156 L HN 0.618 nan 8.230 nan 0.000 0.425 157 S N -0.272 115.388 115.700 -0.066 0.000 2.811 157 S HA -0.049 4.420 4.470 -0.001 0.000 0.325 157 S C 1.251 175.811 174.600 -0.067 0.000 1.224 157 S CA 0.236 58.293 58.200 -0.239 0.000 1.125 157 S CB 0.366 63.335 63.200 -0.385 0.000 0.867 157 S HN 0.930 nan 8.310 nan 0.000 0.512 158 S N 3.020 118.724 115.700 0.006 0.000 2.889 158 S HA -0.372 4.097 4.470 -0.001 0.000 0.382 158 S C 1.266 175.862 174.600 -0.005 0.000 1.483 158 S CA 2.463 60.668 58.200 0.008 0.000 1.121 158 S CB -1.236 61.953 63.200 -0.019 0.000 1.266 158 S HN 0.945 nan 8.310 nan 0.000 0.458 159 D N 0.055 120.428 120.400 -0.044 0.000 2.113 159 D HA 0.084 4.723 4.640 -0.001 0.000 0.206 159 D C 2.205 178.483 176.300 -0.035 0.000 0.979 159 D CA 1.384 55.352 54.000 -0.052 0.000 0.862 159 D CB -0.626 40.113 40.800 -0.102 0.000 1.013 159 D HN 0.646 nan 8.370 nan 0.000 0.455 160 E N 0.683 120.853 120.200 -0.049 0.000 2.051 160 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 160 E C 1.767 178.381 176.600 0.024 0.000 0.991 160 E CA 1.028 57.416 56.400 -0.020 0.000 0.799 160 E CB 0.112 29.790 29.700 -0.036 0.000 0.748 160 E HN 0.075 nan 8.360 nan 0.000 0.449 161 K N 0.893 121.316 120.400 0.038 0.000 1.992 161 K HA -0.228 4.092 4.320 -0.001 0.000 0.227 161 K C 2.006 178.626 176.600 0.033 0.000 1.016 161 K CA 1.436 57.760 56.287 0.061 0.000 1.059 161 K CB -0.164 32.373 32.500 0.062 0.000 0.752 161 K HN -0.149 nan 8.250 nan 0.000 0.449 162 R N 0.559 121.072 120.500 0.022 0.000 2.445 162 R HA -0.334 4.006 4.340 -0.001 0.000 0.259 162 R C 2.011 178.311 176.300 0.000 0.000 1.064 162 R CA 2.537 58.644 56.100 0.011 0.000 0.969 162 R CB -0.509 29.793 30.300 0.005 0.000 0.865 162 R HN 0.627 nan 8.270 nan 0.000 0.486 163 E N -0.290 119.907 120.200 -0.005 0.000 2.030 163 E HA -0.084 4.266 4.350 -0.001 0.000 0.189 163 E C 2.015 178.589 176.600 -0.044 0.000 0.974 163 E CA 0.899 57.282 56.400 -0.027 0.000 0.807 163 E CB -0.463 29.222 29.700 -0.026 0.000 0.771 163 E HN 0.227 nan 8.360 nan 0.000 0.451 164 L N 0.633 121.854 121.223 -0.003 0.000 1.924 164 L HA -0.166 4.173 4.340 -0.001 0.000 0.222 164 L C 2.135 178.998 176.870 -0.011 0.000 1.081 164 L CA 1.753 56.592 54.840 -0.003 0.000 0.780 164 L CB -0.825 41.312 42.059 0.131 0.000 0.891 164 L HN 0.317 nan 8.230 nan 0.000 0.434 165 L N -0.213 121.028 121.223 0.030 0.000 2.502 165 L HA -0.319 4.021 4.340 -0.001 0.000 0.224 165 L C 2.440 179.315 176.870 0.010 0.000 1.131 165 L CA 1.890 56.746 54.840 0.027 0.000 0.789 165 L CB -1.155 40.921 42.059 0.029 0.000 0.907 165 L HN 0.563 nan 8.230 nan 0.000 0.445 166 K N 0.087 120.473 120.400 -0.022 0.000 2.172 166 K HA 0.019 4.339 4.320 -0.001 0.000 0.203 166 K C 0.956 177.519 176.600 -0.061 0.000 1.040 166 K CA 0.023 56.293 56.287 -0.029 0.000 0.974 166 K CB 0.288 32.770 32.500 -0.031 0.000 0.857 166 K HN 0.187 nan 8.250 nan 0.000 0.464 167 R N 0.701 121.117 120.500 -0.140 0.000 4.792 167 R HA 0.068 4.408 4.340 -0.001 0.000 0.205 167 R C -0.280 175.826 176.300 -0.323 0.000 1.875 167 R CA 0.269 56.249 56.100 -0.199 0.000 1.588 167 R CB -0.161 30.009 30.300 -0.218 0.000 1.401 167 R HN 0.443 nan 8.270 nan 0.000 0.834 168 Y N 0.004 120.272 120.300 -0.053 0.000 2.604 168 Y HA 0.056 4.606 4.550 -0.001 0.000 0.304 168 Y C 0.285 176.157 175.900 -0.047 0.000 0.937 168 Y CA -0.815 57.246 58.100 -0.065 0.000 0.999 168 Y CB 0.647 39.043 38.460 -0.107 0.000 1.428 168 Y HN 0.181 nan 8.280 nan 0.000 0.586 169 R N 0.348 120.901 120.500 0.088 0.000 3.418 169 R HA -0.167 4.173 4.340 -0.001 0.000 0.274 169 R C -0.722 175.607 176.300 0.049 0.000 1.108 169 R CA 0.385 56.515 56.100 0.050 0.000 0.741 169 R CB -2.892 27.435 30.300 0.044 0.000 1.223 169 R HN 0.325 nan 8.270 nan 0.000 0.434 170 L N 0.524 121.781 121.223 0.057 0.000 2.600 170 L HA 0.481 4.820 4.340 -0.001 0.000 0.221 170 L C 0.820 177.705 176.870 0.024 0.000 1.197 170 L CA -0.515 54.347 54.840 0.036 0.000 0.838 170 L CB 0.452 42.534 42.059 0.037 0.000 1.474 170 L HN 0.123 nan 8.230 nan 0.000 0.514 171 K N 0.043 120.453 120.400 0.018 0.000 2.482 171 K HA 0.157 4.476 4.320 -0.001 0.000 0.251 171 K C 0.077 176.687 176.600 0.017 0.000 0.936 171 K CA -0.450 55.846 56.287 0.015 0.000 0.791 171 K CB 2.239 34.745 32.500 0.010 0.000 1.213 171 K HN 0.464 nan 8.250 nan 0.000 0.428 172 E N 0.713 120.926 120.200 0.021 0.000 2.113 172 E HA -0.319 4.031 4.350 -0.001 0.000 0.210 172 E C 1.547 178.160 176.600 0.022 0.000 1.040 172 E CA 2.920 59.336 56.400 0.026 0.000 0.847 172 E CB 0.143 29.860 29.700 0.028 0.000 0.755 172 E HN 0.688 nan 8.360 nan 0.000 0.459 173 S N 0.365 116.075 115.700 0.017 0.000 2.359 173 S HA -0.274 4.195 4.470 -0.001 0.000 0.224 173 S C 1.761 176.365 174.600 0.007 0.000 1.035 173 S CA 1.403 59.611 58.200 0.013 0.000 1.018 173 S CB -0.628 62.577 63.200 0.009 0.000 0.876 173 S HN 0.343 nan 8.310 nan 0.000 0.448 174 Q N 1.291 121.093 119.800 0.003 0.000 2.585 174 Q HA 0.097 4.437 4.340 -0.001 0.000 0.219 174 Q C 0.215 176.206 176.000 -0.015 0.000 0.984 174 Q CA 0.388 56.187 55.803 -0.008 0.000 0.915 174 Q CB -0.774 27.957 28.738 -0.011 0.000 0.967 174 Q HN 0.592 nan 8.270 nan 0.000 0.530 175 L N 0.420 121.643 121.223 -0.001 0.000 2.375 175 L HA 0.437 4.777 4.340 -0.001 0.000 0.268 175 L C -2.268 174.607 176.870 0.007 0.000 1.058 175 L CA -2.517 52.322 54.840 -0.001 0.000 0.803 175 L CB 0.526 42.597 42.059 0.020 0.000 1.212 175 L HN -0.330 nan 8.230 nan 0.000 0.451 176 P HA 0.169 nan 4.420 nan 0.000 0.271 176 P C -0.965 176.348 177.300 0.022 0.000 1.216 176 P CA 0.040 63.148 63.100 0.013 0.000 0.771 176 P CB 0.656 32.369 31.700 0.021 0.000 0.864 177 R N 2.748 123.259 120.500 0.019 0.000 2.643 177 R HA 0.685 5.025 4.340 -0.001 0.000 0.272 177 R C -0.132 176.180 176.300 0.020 0.000 0.995 177 R CA -0.956 55.158 56.100 0.023 0.000 1.032 177 R CB 1.541 31.853 30.300 0.020 0.000 1.126 177 R HN 0.463 nan 8.270 nan 0.000 0.505 178 I N 0.117 120.702 120.570 0.025 0.000 3.067 178 I HA 0.240 4.410 4.170 -0.001 0.000 0.312 178 I C -0.924 175.212 176.117 0.031 0.000 1.073 178 I CA -1.032 60.286 61.300 0.029 0.000 1.016 178 I CB 2.412 40.435 38.000 0.038 0.000 1.227 178 I HN 0.340 nan 8.210 nan 0.000 0.456 179 Q N 3.831 123.650 119.800 0.031 0.000 2.282 179 Q HA 0.342 4.681 4.340 -0.001 0.000 0.260 179 Q C 0.351 176.366 176.000 0.026 0.000 0.964 179 Q CA -0.265 55.552 55.803 0.024 0.000 0.880 179 Q CB 2.141 30.890 28.738 0.017 0.000 1.286 179 Q HN 0.628 nan 8.270 nan 0.000 0.445 180 R N 1.980 122.497 120.500 0.028 0.000 2.096 180 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 180 R C 1.342 177.661 176.300 0.032 0.000 1.127 180 R CA 1.535 57.657 56.100 0.037 0.000 0.968 180 R CB 0.120 30.446 30.300 0.044 0.000 0.861 180 R HN 0.668 nan 8.270 nan 0.000 0.440 181 A N 0.890 123.721 122.820 0.018 0.000 2.119 181 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 181 A C 0.654 178.220 177.584 -0.029 0.000 1.153 181 A CA 0.542 52.577 52.037 -0.003 0.000 0.692 181 A CB -0.292 18.706 19.000 -0.004 0.000 0.799 181 A HN 0.360 nan 8.150 nan 0.000 0.458 182 D N 0.728 121.119 120.400 -0.015 0.000 2.349 182 D HA 0.042 4.681 4.640 -0.001 0.000 0.266 182 D C -1.400 174.866 176.300 -0.058 0.000 1.293 182 D CA -1.562 52.423 54.000 -0.025 0.000 0.926 182 D CB 0.735 41.538 40.800 0.004 0.000 1.090 182 D HN 0.065 nan 8.370 nan 0.000 0.502 183 P HA -0.271 nan 4.420 nan 0.000 0.224 183 P C 1.164 178.365 177.300 -0.166 0.000 1.156 183 P CA 0.860 63.873 63.100 -0.144 0.000 0.839 183 P CB 0.341 31.958 31.700 -0.139 0.000 0.758 184 V N -1.110 118.714 119.914 -0.150 0.000 2.854 184 V HA 0.163 4.283 4.120 -0.001 0.000 0.236 184 V C 2.437 178.480 176.094 -0.085 0.000 1.157 184 V CA 1.098 63.246 62.300 -0.253 0.000 1.187 184 V CB -1.290 30.262 31.823 -0.451 0.000 0.949 184 V HN 0.018 nan 8.190 nan 0.000 0.488 185 A N -0.024 122.792 122.820 -0.006 0.000 2.194 185 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 185 A C 2.032 179.642 177.584 0.043 0.000 1.162 185 A CA 1.655 53.716 52.037 0.040 0.000 0.674 185 A CB -0.566 18.462 19.000 0.048 0.000 0.789 185 A HN 0.534 nan 8.150 nan 0.000 0.470 186 L N -2.848 118.365 121.223 -0.017 0.000 2.416 186 L HA 0.028 4.368 4.340 -0.001 0.000 0.216 186 L C 2.028 178.971 176.870 0.122 0.000 1.098 186 L CA 0.637 55.465 54.840 -0.019 0.000 0.840 186 L CB -0.190 41.692 42.059 -0.295 0.000 0.981 186 L HN 0.639 nan 8.230 nan 0.000 0.462 187 Y N -0.418 119.829 120.300 -0.088 0.000 2.477 187 Y HA 0.104 4.654 4.550 -0.000 0.000 0.303 187 Y C 1.349 177.273 175.900 0.041 0.000 1.202 187 Y CA 0.105 58.205 58.100 -0.000 0.000 1.282 187 Y CB 0.353 38.764 38.460 -0.082 0.000 1.071 187 Y HN 0.081 nan 8.280 nan 0.000 0.510 188 L N -0.048 121.350 121.223 0.292 0.000 3.039 188 L HA 0.318 4.658 4.340 -0.001 0.000 0.269 188 L C 0.850 177.755 176.870 0.059 0.000 1.169 188 L CA 0.582 55.535 54.840 0.188 0.000 0.986 188 L CB 0.329 42.475 42.059 0.145 0.000 1.377 188 L HN 0.389 nan 8.230 nan 0.000 0.575 189 G N 2.660 111.537 108.800 0.128 0.000 2.331 189 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.254 189 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.254 189 G C -0.123 174.819 174.900 0.069 0.000 0.879 189 G CA -0.001 45.166 45.100 0.111 0.000 1.287 189 G HN 0.133 nan 8.290 nan 0.000 0.383 190 L N 0.668 121.939 121.223 0.080 0.000 2.418 190 L HA 0.507 4.846 4.340 -0.001 0.000 0.265 190 L C 0.933 177.841 176.870 0.064 0.000 1.143 190 L CA -0.118 54.760 54.840 0.064 0.000 0.809 190 L CB 1.276 43.375 42.059 0.068 0.000 1.124 190 L HN 0.471 nan 8.230 nan 0.000 0.456 191 K N 0.381 120.817 120.400 0.059 0.000 2.288 191 K HA 0.370 4.689 4.320 -0.001 0.000 0.234 191 K C -0.420 176.216 176.600 0.060 0.000 1.037 191 K CA -0.849 55.475 56.287 0.062 0.000 0.914 191 K CB 0.854 33.390 32.500 0.060 0.000 1.197 191 K HN 0.432 nan 8.250 nan 0.000 0.471 192 R N 0.146 120.679 120.500 0.055 0.000 2.483 192 R HA 0.144 4.483 4.340 -0.001 0.000 0.329 192 R C 0.277 176.610 176.300 0.055 0.000 0.961 192 R CA 1.204 57.335 56.100 0.051 0.000 1.041 192 R CB -0.628 29.700 30.300 0.046 0.000 0.930 192 R HN 0.761 nan 8.270 nan 0.000 0.413 193 G N 2.206 111.040 108.800 0.058 0.000 2.425 193 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.177 193 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.177 193 G C -0.285 174.659 174.900 0.073 0.000 0.999 193 G CA -0.431 44.706 45.100 0.061 0.000 0.723 193 G HN 0.597 nan 8.290 nan 0.000 0.491 194 E N 0.313 120.559 120.200 0.076 0.000 2.277 194 E HA 0.535 4.884 4.350 -0.001 0.000 0.274 194 E C -0.540 176.115 176.600 0.091 0.000 1.022 194 E CA -0.495 55.960 56.400 0.092 0.000 0.853 194 E CB 2.489 32.241 29.700 0.087 0.000 1.086 194 E HN 0.048 nan 8.360 nan 0.000 0.397 195 V N 3.785 123.762 119.914 0.105 0.000 2.384 195 V HA 0.167 4.287 4.120 -0.001 0.000 0.287 195 V C 0.298 176.437 176.094 0.074 0.000 1.020 195 V CA -0.651 61.706 62.300 0.096 0.000 0.850 195 V CB 1.328 33.222 31.823 0.119 0.000 0.987 195 V HN 0.446 nan 8.190 nan 0.000 0.436 196 V N 2.525 122.466 119.914 0.046 0.000 3.170 196 V HA 0.642 4.762 4.120 -0.001 0.000 0.309 196 V C -0.116 175.929 176.094 -0.081 0.000 1.071 196 V CA -0.850 61.450 62.300 -0.000 0.000 1.063 196 V CB 1.222 33.026 31.823 -0.032 0.000 1.123 196 V HN 0.881 nan 8.190 nan 0.000 0.464 197 K N 0.969 121.267 120.400 -0.171 0.000 2.375 197 K HA 0.819 5.139 4.320 -0.001 0.000 0.249 197 K C -1.680 174.723 176.600 -0.329 0.000 0.942 197 K CA -0.843 55.206 56.287 -0.397 0.000 0.806 197 K CB 2.051 34.235 32.500 -0.528 0.000 1.227 197 K HN 0.833 nan 8.250 nan 0.000 0.430 198 I N 3.924 124.254 120.570 -0.401 0.000 2.743 198 I HA 0.366 4.536 4.170 -0.001 0.000 0.292 198 I C -1.080 174.859 176.117 -0.297 0.000 1.343 198 I CA -0.814 60.286 61.300 -0.333 0.000 1.038 198 I CB 2.280 40.018 38.000 -0.438 0.000 1.311 198 I HN 0.531 nan 8.210 nan 0.000 0.426 199 I N 5.588 126.043 120.570 -0.191 0.000 2.497 199 I HA 0.396 4.565 4.170 -0.001 0.000 0.284 199 I C -0.557 175.499 176.117 -0.101 0.000 1.060 199 I CA -0.500 60.702 61.300 -0.163 0.000 1.071 199 I CB 1.636 39.565 38.000 -0.118 0.000 1.216 199 I HN 0.598 nan 8.210 nan 0.000 0.442 200 R N 4.297 124.743 120.500 -0.090 0.000 2.732 200 R HA 0.678 5.018 4.340 -0.001 0.000 0.278 200 R C -0.818 175.490 176.300 0.014 0.000 0.976 200 R CA -1.122 54.964 56.100 -0.023 0.000 0.963 200 R CB 1.617 31.920 30.300 0.004 0.000 1.150 200 R HN 0.111 nan 8.270 nan 0.000 0.478 201 K N 0.623 121.029 120.400 0.009 0.000 2.180 201 K HA 0.214 4.534 4.320 -0.001 0.000 0.251 201 K C -0.426 176.200 176.600 0.044 0.000 1.014 201 K CA -0.423 55.875 56.287 0.018 0.000 0.913 201 K CB 0.947 33.446 32.500 -0.002 0.000 1.008 201 K HN 0.655 nan 8.250 nan 0.000 0.490 202 S N 0.775 116.501 115.700 0.043 0.000 2.511 202 S HA 0.049 4.519 4.470 -0.001 0.000 0.233 202 S C 0.342 174.953 174.600 0.018 0.000 1.104 202 S CA -0.579 57.646 58.200 0.041 0.000 1.129 202 S CB -0.026 63.211 63.200 0.063 0.000 1.159 202 S HN 0.599 nan 8.310 nan 0.000 0.451 203 E N 1.361 121.564 120.200 0.006 0.000 2.490 203 E HA -0.244 4.106 4.350 -0.001 0.000 0.215 203 E C 1.010 177.607 176.600 -0.005 0.000 1.119 203 E CA 1.774 58.173 56.400 -0.001 0.000 0.907 203 E CB -0.353 29.343 29.700 -0.006 0.000 0.838 203 E HN 0.461 nan 8.360 nan 0.000 0.574 204 T N -0.229 114.322 114.554 -0.005 0.000 3.009 204 T HA 0.002 4.352 4.350 -0.001 0.000 0.258 204 T C 0.251 174.946 174.700 -0.008 0.000 1.063 204 T CA 0.998 63.089 62.100 -0.015 0.000 1.139 204 T CB 0.152 69.001 68.868 -0.033 0.000 0.890 204 T HN 0.453 nan 8.240 nan 0.000 0.471 205 S N -1.305 114.398 115.700 0.005 0.000 2.697 205 S HA 0.400 4.869 4.470 -0.001 0.000 0.313 205 S C 0.297 174.915 174.600 0.031 0.000 0.954 205 S CA -0.263 57.948 58.200 0.017 0.000 0.831 205 S CB 0.524 63.738 63.200 0.022 0.000 1.030 205 S HN 0.137 nan 8.310 nan 0.000 0.466 206 G N 1.356 110.174 108.800 0.030 0.000 3.181 206 G HA2 0.355 4.315 3.960 -0.001 0.000 0.219 206 G HA3 0.355 4.315 3.960 -0.001 0.000 0.219 206 G C 0.329 175.254 174.900 0.043 0.000 1.182 206 G CA -0.254 44.864 45.100 0.031 0.000 0.791 206 G HN 0.666 nan 8.290 nan 0.000 0.537 207 R N -0.997 119.542 120.500 0.066 0.000 2.584 207 R HA 0.453 4.793 4.340 -0.001 0.000 0.276 207 R C -2.162 174.224 176.300 0.144 0.000 1.046 207 R CA -0.701 55.441 56.100 0.069 0.000 0.906 207 R CB 2.364 32.691 30.300 0.046 0.000 1.215 207 R HN 0.192 nan 8.270 nan 0.000 0.449 208 Y N -0.037 120.267 120.300 0.007 0.000 2.592 208 Y HA 0.619 5.168 4.550 -0.000 0.000 0.334 208 Y C -1.971 173.941 175.900 0.022 0.000 1.136 208 Y CA -0.783 57.331 58.100 0.022 0.000 1.042 208 Y CB 1.959 40.432 38.460 0.021 0.000 1.325 208 Y HN 0.681 nan 8.280 nan 0.000 0.457 209 A N 3.652 126.088 122.820 -0.640 0.000 2.277 209 A HA 0.656 4.976 4.320 -0.001 0.000 0.318 209 A C -0.794 176.378 177.584 -0.686 0.000 1.339 209 A CA -0.172 51.566 52.037 -0.498 0.000 0.875 209 A CB 0.535 19.501 19.000 -0.056 0.000 1.158 209 A HN 0.771 nan 8.150 nan 0.000 0.514 210 S N 1.578 116.933 115.700 -0.575 0.000 2.664 210 S HA 0.841 5.311 4.470 -0.001 0.000 0.304 210 S C -1.481 173.130 174.600 0.020 0.000 1.099 210 S CA -0.333 57.711 58.200 -0.261 0.000 1.003 210 S CB 0.611 63.647 63.200 -0.273 0.000 1.092 210 S HN 0.486 nan 8.310 nan 0.000 0.525 211 Y N 1.815 122.035 120.300 -0.133 0.000 2.322 211 Y HA 0.481 5.031 4.550 -0.000 0.000 0.324 211 Y C 0.175 176.039 175.900 -0.060 0.000 1.027 211 Y CA -0.959 57.093 58.100 -0.079 0.000 1.179 211 Y CB 1.113 39.572 38.460 -0.002 0.000 1.136 211 Y HN 0.584 nan 8.280 nan 0.000 0.449 212 R N 2.257 122.798 120.500 0.068 0.000 2.720 212 R HA 0.836 5.175 4.340 -0.001 0.000 0.272 212 R C -1.240 175.095 176.300 0.058 0.000 0.991 212 R CA -1.197 54.931 56.100 0.047 0.000 1.010 212 R CB 2.388 32.692 30.300 0.007 0.000 1.141 212 R HN 0.595 nan 8.270 nan 0.000 0.494 213 I N -0.145 120.459 120.570 0.055 0.000 2.785 213 I HA 0.385 4.554 4.170 -0.001 0.000 0.302 213 I C -0.828 175.318 176.117 0.048 0.000 1.069 213 I CA -0.783 60.553 61.300 0.059 0.000 1.045 213 I CB 1.857 39.895 38.000 0.063 0.000 1.236 213 I HN 0.854 nan 8.210 nan 0.000 0.429 214 C N 7.656 126.988 119.300 0.053 0.000 2.349 214 C HA 0.811 5.271 4.460 -0.001 0.000 0.361 214 C C -0.373 174.644 174.990 0.045 0.000 1.189 214 C CA -0.460 58.587 59.018 0.048 0.000 2.155 214 C CB 1.103 28.874 27.740 0.053 0.000 2.336 214 C HN 0.943 nan 8.230 nan 0.000 0.540 215 M N 0.000 119.625 119.600 0.042 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 215 M CA 0.000 55.322 55.300 0.036 0.000 0.988 215 M CB 0.000 32.619 32.600 0.031 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411