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 2f6k_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKIDFHTHYL PTSYVEALKR HVPGDPDGWP TPEWTPQLTL NFXRDNDISY DATA SEQUENCE SILSLSSPHV NFGDKAETIR LVEAANDDGK SLAQQYPDQL GYLASLPIPY DATA SEQUENCE ELDAVKTVQQ ALDQDGALGV TVPTNSRGLY FGSPVLERVY QELDARQAIV DATA SEQUENCE ALHPNEPAIL PKNVDIDLPV PLLGFFXDTT XTFINXLKYH FFEKYPNIKV DATA SEQUENCE IIPHAGAFLG IVDDRIAQYA QKVYQVDVYD VXHHVYFDVA GAVLPRQLPT DATA SEQUENCE LXSLAQPEHL LYGSDIPYTP LDGSRQLGHA LATTDLLTNE QKQAIFYDNA DATA SEQUENCE HRLLTE 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 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 2 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 3 K N 0.414 120.835 120.400 0.036 0.000 2.221 3 K HA 0.744 5.064 4.320 0.000 0.000 0.243 3 K C -1.052 175.753 176.600 0.340 0.000 0.968 3 K CA -0.758 55.633 56.287 0.173 0.000 0.846 3 K CB 1.598 34.016 32.500 -0.137 0.000 1.141 3 K HN 0.590 nan 8.250 nan 0.000 0.434 4 I N 1.257 122.086 120.570 0.432 0.000 2.389 4 I HA 0.129 4.299 4.170 0.000 0.000 0.288 4 I C -0.785 175.626 176.117 0.491 0.000 0.999 4 I CA -0.702 60.840 61.300 0.403 0.000 1.129 4 I CB 1.582 39.775 38.000 0.322 0.000 1.288 4 I HN 0.533 nan 8.210 nan 0.000 0.444 5 D N 5.739 126.351 120.400 0.354 0.000 2.359 5 D HA 0.180 4.820 4.640 0.000 0.000 0.230 5 D C 0.036 176.388 176.300 0.088 0.000 1.118 5 D CA -0.024 54.151 54.000 0.291 0.000 0.844 5 D CB 0.833 41.778 40.800 0.241 0.000 1.059 5 D HN 0.329 nan 8.370 nan 0.000 0.493 6 F N 1.886 121.864 119.950 0.047 0.000 2.693 6 F HA 0.133 4.660 4.527 0.000 0.000 0.303 6 F C 0.694 176.466 175.800 -0.046 0.000 1.097 6 F CA 0.032 58.027 58.000 -0.008 0.000 1.330 6 F CB 0.285 39.282 39.000 -0.004 0.000 1.067 6 F HN 0.498 nan 8.300 nan 0.000 0.565 7 H N -0.294 118.735 119.070 -0.068 0.000 2.699 7 H HA 0.282 4.838 4.556 0.000 0.000 0.256 7 H C -0.967 174.168 175.328 -0.322 0.000 1.376 7 H CA -0.222 55.711 56.048 -0.191 0.000 1.549 7 H CB 0.521 30.163 29.762 -0.200 0.000 1.686 7 H HN -0.052 nan 8.280 nan 0.000 0.550 8 T N 3.019 117.445 114.554 -0.213 0.000 2.933 8 T HA 0.318 4.668 4.350 0.000 0.000 0.305 8 T C -1.282 173.221 174.700 -0.328 0.000 1.092 8 T CA -0.671 61.286 62.100 -0.238 0.000 1.008 8 T CB 1.067 69.908 68.868 -0.045 0.000 1.102 8 T HN 0.576 nan 8.240 nan 0.000 0.469 9 H N 2.228 121.378 119.070 0.133 0.000 2.737 9 H HA 0.599 5.155 4.556 0.000 0.000 0.358 9 H C -0.885 174.322 175.328 -0.202 0.000 1.187 9 H CA -0.430 55.647 56.048 0.048 0.000 1.221 9 H CB 1.541 31.375 29.762 0.120 0.000 1.799 9 H HN 0.817 nan 8.280 nan 0.000 0.568 10 Y N -0.946 119.043 120.300 -0.518 0.000 2.588 10 Y HA 0.600 5.150 4.550 0.000 0.000 0.343 10 Y C -1.796 173.559 175.900 -0.908 0.000 1.065 10 Y CA -1.361 55.867 58.100 -1.454 0.000 1.038 10 Y CB 1.235 38.960 38.460 -1.225 0.000 1.297 10 Y HN 0.206 nan 8.280 nan 0.000 0.467 11 L N 3.704 124.372 121.223 -0.925 0.000 2.442 11 L HA 0.524 4.864 4.340 0.000 0.000 0.261 11 L C -2.631 174.265 176.870 0.043 0.000 1.000 11 L CA -1.614 53.065 54.840 -0.268 0.000 0.882 11 L CB 1.362 43.460 42.059 0.064 0.000 1.207 11 L HN 0.493 nan 8.230 nan 0.000 0.443 12 P HA 0.072 nan 4.420 nan 0.000 0.267 12 P C 1.040 178.460 177.300 0.200 0.000 1.200 12 P CA -0.016 63.180 63.100 0.160 0.000 0.772 12 P CB 0.579 32.338 31.700 0.098 0.000 0.855 13 T N -1.328 113.335 114.554 0.182 0.000 2.759 13 T HA -0.205 4.145 4.350 0.000 0.000 0.269 13 T C 1.710 176.474 174.700 0.106 0.000 1.042 13 T CA 1.757 63.939 62.100 0.137 0.000 1.140 13 T CB -1.194 67.740 68.868 0.109 0.000 0.864 13 T HN 0.459 nan 8.240 nan 0.000 0.455 14 S N 0.457 116.225 115.700 0.113 0.000 2.423 14 S HA -0.102 4.368 4.470 0.000 0.000 0.231 14 S C 1.897 176.570 174.600 0.122 0.000 1.014 14 S CA 0.642 58.899 58.200 0.095 0.000 0.965 14 S CB -0.949 62.309 63.200 0.096 0.000 0.785 14 S HN 0.620 nan 8.310 nan 0.000 0.495 15 Y N 2.362 122.679 120.300 0.029 0.000 2.263 15 Y HA 0.102 4.652 4.550 0.000 0.000 0.292 15 Y C 2.198 178.121 175.900 0.039 0.000 1.130 15 Y CA 0.867 58.986 58.100 0.032 0.000 1.179 15 Y CB -0.415 38.025 38.460 -0.034 0.000 0.998 15 Y HN 0.135 nan 8.280 nan 0.000 0.532 16 V N 0.605 120.511 119.914 -0.013 0.000 2.548 16 V HA -0.232 3.888 4.120 0.000 0.000 0.249 16 V C 1.966 177.989 176.094 -0.119 0.000 1.055 16 V CA 2.166 64.414 62.300 -0.087 0.000 1.065 16 V CB -0.474 31.370 31.823 0.035 0.000 0.681 16 V HN 0.407 nan 8.190 nan 0.000 0.462 17 E N 0.524 120.677 120.200 -0.078 0.000 2.107 17 E HA -0.097 4.253 4.350 0.000 0.000 0.191 17 E C 2.325 178.811 176.600 -0.190 0.000 0.982 17 E CA 1.117 57.455 56.400 -0.104 0.000 0.809 17 E CB -0.285 29.379 29.700 -0.060 0.000 0.756 17 E HN 0.589 nan 8.360 nan 0.000 0.459 18 A N 1.268 123.977 122.820 -0.184 0.000 1.930 18 A HA -0.125 4.195 4.320 0.000 0.000 0.217 18 A C 2.169 179.485 177.584 -0.446 0.000 1.175 18 A CA 0.891 52.764 52.037 -0.273 0.000 0.627 18 A CB -0.498 18.495 19.000 -0.011 0.000 0.815 18 A HN 0.111 nan 8.150 nan 0.000 0.443 19 L N -0.748 120.264 121.223 -0.351 0.000 2.027 19 L HA -0.185 4.155 4.340 0.000 0.000 0.206 19 L C 2.569 179.299 176.870 -0.233 0.000 1.074 19 L CA 1.685 56.357 54.840 -0.281 0.000 0.745 19 L CB -0.464 41.437 42.059 -0.262 0.000 0.898 19 L HN 0.337 nan 8.230 nan 0.000 0.433 20 K N -0.098 120.176 120.400 -0.210 0.000 2.097 20 K HA -0.152 4.168 4.320 0.000 0.000 0.206 20 K C 2.244 178.709 176.600 -0.226 0.000 1.049 20 K CA 1.223 57.408 56.287 -0.169 0.000 0.933 20 K CB -0.088 32.333 32.500 -0.131 0.000 0.717 20 K HN 0.305 nan 8.250 nan 0.000 0.442 21 R N -0.284 120.003 120.500 -0.356 0.000 2.073 21 R HA -0.045 4.295 4.340 0.000 0.000 0.229 21 R C 1.932 177.891 176.300 -0.567 0.000 1.120 21 R CA 1.035 56.836 56.100 -0.497 0.000 0.967 21 R CB -0.124 29.753 30.300 -0.706 0.000 0.862 21 R HN 0.331 nan 8.270 nan 0.000 0.436 22 H N -1.061 117.781 119.070 -0.380 0.000 2.654 22 H HA 0.233 4.789 4.556 0.000 0.000 0.264 22 H C -0.007 175.201 175.328 -0.201 0.000 0.954 22 H CA 0.249 56.073 56.048 -0.373 0.000 1.199 22 H CB 0.746 30.034 29.762 -0.790 0.000 1.446 22 H HN -0.110 nan 8.280 nan 0.000 0.516 23 V N 5.553 125.422 119.914 -0.076 0.000 2.357 23 V HA 0.223 4.343 4.120 0.000 0.000 0.284 23 V C -2.003 174.084 176.094 -0.012 0.000 1.018 23 V CA -1.603 60.699 62.300 0.004 0.000 0.841 23 V CB 2.122 33.973 31.823 0.046 0.000 0.991 23 V HN 0.091 nan 8.190 nan 0.000 0.437 24 P HA 0.393 nan 4.420 nan 0.000 0.275 24 P C 0.492 177.797 177.300 0.009 0.000 1.227 24 P CA 0.846 63.945 63.100 -0.001 0.000 0.781 24 P CB 1.340 33.044 31.700 0.006 0.000 0.906 25 G N 3.486 112.286 108.800 0.000 0.000 2.601 25 G HA2 -0.185 3.775 3.960 0.000 0.000 0.252 25 G HA3 -0.185 3.775 3.960 0.000 0.000 0.252 25 G C -0.918 173.993 174.900 0.018 0.000 1.294 25 G CA -0.404 44.700 45.100 0.007 0.000 0.912 25 G HN 0.605 nan 8.290 nan 0.000 0.574 26 D N 2.193 122.611 120.400 0.030 0.000 2.308 26 D HA 0.483 5.123 4.640 0.000 0.000 0.251 26 D C -2.063 174.295 176.300 0.096 0.000 1.127 26 D CA -0.688 53.347 54.000 0.058 0.000 0.876 26 D CB 0.999 41.828 40.800 0.047 0.000 1.176 26 D HN 0.140 nan 8.370 nan 0.000 0.446 27 P HA 0.023 nan 4.420 nan 0.000 0.267 27 P C -0.109 177.303 177.300 0.187 0.000 1.205 27 P CA 0.143 63.333 63.100 0.150 0.000 0.765 27 P CB 0.444 32.242 31.700 0.163 0.000 0.828 28 D N 2.486 122.976 120.400 0.151 0.000 2.983 28 D HA -0.194 4.446 4.640 0.000 0.000 0.225 28 D C 1.039 177.412 176.300 0.121 0.000 1.174 28 D CA 1.847 55.920 54.000 0.122 0.000 0.831 28 D CB -1.687 39.181 40.800 0.114 0.000 1.104 28 D HN 0.820 nan 8.370 nan 0.000 0.421 29 G N -0.469 108.409 108.800 0.129 0.000 2.179 29 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 29 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 29 G C -0.171 174.836 174.900 0.178 0.000 1.010 29 G CA 0.528 45.694 45.100 0.110 0.000 0.736 29 G HN 0.440 nan 8.290 nan 0.000 0.513 30 W N 1.648 122.952 121.300 0.006 0.000 2.647 30 W HA 0.481 5.141 4.660 -0.000 0.000 0.328 30 W C -2.454 174.105 176.519 0.066 0.000 1.018 30 W CA -2.347 55.016 57.345 0.031 0.000 1.245 30 W CB 2.084 31.569 29.460 0.042 0.000 1.356 30 W HN 0.071 nan 8.180 nan 0.000 0.443 31 P HA -0.035 nan 4.420 nan 0.000 0.264 31 P C 0.126 177.515 177.300 0.150 0.000 1.193 31 P CA 0.627 63.741 63.100 0.023 0.000 0.763 31 P CB 0.922 32.562 31.700 -0.100 0.000 0.810 32 T N 6.356 120.993 114.554 0.138 0.000 2.867 32 T HA 0.184 4.534 4.350 0.000 0.000 0.297 32 T C -1.478 173.249 174.700 0.045 0.000 0.989 32 T CA -0.394 61.788 62.100 0.135 0.000 1.159 32 T CB -0.530 68.392 68.868 0.090 0.000 0.928 32 T HN 0.452 nan 8.240 nan 0.000 0.538 33 P HA 0.316 nan 4.420 nan 0.000 0.282 33 P C -0.242 177.056 177.300 -0.004 0.000 1.249 33 P CA -0.659 62.404 63.100 -0.061 0.000 0.806 33 P CB 1.152 32.735 31.700 -0.194 0.000 0.984 34 E N 0.750 120.975 120.200 0.042 0.000 2.371 34 E HA 0.333 4.683 4.350 0.000 0.000 0.257 34 E C -0.916 175.803 176.600 0.197 0.000 1.134 34 E CA 0.006 56.461 56.400 0.093 0.000 0.919 34 E CB 0.807 30.538 29.700 0.051 0.000 1.025 34 E HN 0.494 nan 8.360 nan 0.000 0.438 35 W N 0.339 121.636 121.300 -0.005 0.000 3.464 35 W HA 0.249 4.909 4.660 0.000 0.000 0.292 35 W C -1.652 174.887 176.519 0.034 0.000 1.262 35 W CA -0.200 57.152 57.345 0.012 0.000 1.202 35 W CB 1.222 30.695 29.460 0.022 0.000 1.334 35 W HN 0.573 nan 8.180 nan 0.000 0.561 36 T N 1.452 115.190 114.554 -1.359 0.000 2.885 36 T HA 0.407 4.757 4.350 0.000 0.000 0.322 36 T C -2.746 170.821 174.700 -1.887 0.000 1.387 36 T CA -1.456 59.826 62.100 -1.364 0.000 1.041 36 T CB 2.326 70.862 68.868 -0.555 0.000 1.287 36 T HN 0.114 nan 8.240 nan 0.000 0.491 37 P HA -0.137 nan 4.420 nan 0.000 0.216 37 P C 1.658 178.683 177.300 -0.457 0.000 1.150 37 P CA 1.074 63.789 63.100 -0.641 0.000 0.843 37 P CB 0.134 31.665 31.700 -0.283 0.000 0.787 38 Q N -0.699 118.864 119.800 -0.394 0.000 2.197 38 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 38 Q C 1.918 177.801 176.000 -0.195 0.000 0.984 38 Q CA 1.315 56.975 55.803 -0.239 0.000 0.869 38 Q CB -1.300 27.337 28.738 -0.169 0.000 0.906 38 Q HN 0.135 nan 8.270 nan 0.000 0.426 39 L N -0.604 120.448 121.223 -0.285 0.000 2.017 39 L HA -0.152 4.188 4.340 0.000 0.000 0.208 39 L C 1.992 178.867 176.870 0.009 0.000 1.073 39 L CA 2.276 57.032 54.840 -0.141 0.000 0.745 39 L CB -1.038 40.900 42.059 -0.201 0.000 0.894 39 L HN 0.194 nan 8.230 nan 0.000 0.432 40 T N -0.077 114.491 114.554 0.024 0.000 2.674 40 T HA -0.175 4.175 4.350 0.000 0.000 0.265 40 T C 1.959 176.742 174.700 0.137 0.000 1.039 40 T CA 1.899 64.114 62.100 0.191 0.000 1.150 40 T CB -0.392 68.654 68.868 0.298 0.000 0.864 40 T HN 0.279 nan 8.240 nan 0.000 0.427 41 L N 1.168 122.384 121.223 -0.012 0.000 2.012 41 L HA -0.167 4.173 4.340 0.000 0.000 0.210 41 L C 2.597 179.477 176.870 0.016 0.000 1.073 41 L CA 1.145 55.956 54.840 -0.048 0.000 0.748 41 L CB -0.665 41.289 42.059 -0.175 0.000 0.891 41 L HN 0.205 nan 8.230 nan 0.000 0.431 42 N N -0.366 118.350 118.700 0.026 0.000 2.166 42 N HA -0.144 4.596 4.740 0.000 0.000 0.186 42 N C 0.728 176.293 175.510 0.091 0.000 1.019 42 N CA 0.683 53.759 53.050 0.044 0.000 0.856 42 N CB -0.373 38.138 38.487 0.039 0.000 0.993 42 N HN 0.111 nan 8.380 nan 0.000 0.426 46 D N 1.220 121.543 120.400 -0.129 0.000 2.378 46 D HA 0.051 4.691 4.640 0.000 0.000 0.227 46 D C 0.127 176.292 176.300 -0.225 0.000 1.012 46 D CA 0.675 54.590 54.000 -0.142 0.000 0.905 46 D CB 0.131 40.874 40.800 -0.095 0.000 0.895 46 D HN 0.266 nan 8.370 nan 0.000 0.532 47 N N 0.689 119.195 118.700 -0.325 0.000 2.307 47 N HA -0.040 4.700 4.740 0.000 0.000 0.248 47 N C -0.633 174.719 175.510 -0.264 0.000 1.322 47 N CA -0.117 52.727 53.050 -0.343 0.000 0.861 47 N CB 1.227 39.344 38.487 -0.616 0.000 1.303 47 N HN -0.136 nan 8.380 nan 0.000 0.498 48 D N 1.408 121.691 120.400 -0.194 0.000 2.735 48 D HA -0.188 4.452 4.640 0.000 0.000 0.235 48 D C -0.784 175.438 176.300 -0.131 0.000 1.175 48 D CA 0.701 54.609 54.000 -0.154 0.000 0.683 48 D CB -1.245 39.447 40.800 -0.179 0.000 1.008 48 D HN 0.423 nan 8.370 nan 0.000 0.416 49 I N 0.952 121.479 120.570 -0.072 0.000 2.355 49 I HA 0.137 4.307 4.170 0.000 0.000 0.288 49 I C 1.576 177.744 176.117 0.085 0.000 0.999 49 I CA -0.277 61.042 61.300 0.033 0.000 1.163 49 I CB 1.593 39.649 38.000 0.094 0.000 1.316 49 I HN 0.121 nan 8.210 nan 0.000 0.454 50 S N 5.505 121.294 115.700 0.148 0.000 2.478 50 S HA 0.047 4.517 4.470 0.000 0.000 0.222 50 S C 0.061 174.840 174.600 0.298 0.000 1.008 50 S CA 0.387 58.699 58.200 0.186 0.000 0.928 50 S CB 0.100 63.412 63.200 0.187 0.000 0.781 50 S HN 0.574 nan 8.310 nan 0.000 0.518 51 Y N 1.020 121.397 120.300 0.127 0.000 2.479 51 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 51 Y C -1.329 174.616 175.900 0.076 0.000 1.055 51 Y CA -1.124 57.032 58.100 0.094 0.000 1.023 51 Y CB 2.005 40.519 38.460 0.090 0.000 1.287 51 Y HN 0.046 nan 8.280 nan 0.000 0.447 52 S N 5.674 121.075 115.700 -0.499 0.000 2.532 52 S HA 0.575 5.045 4.470 0.000 0.000 0.299 52 S C -1.228 173.003 174.600 -0.614 0.000 1.105 52 S CA -0.518 57.460 58.200 -0.369 0.000 1.018 52 S CB 1.123 64.238 63.200 -0.142 0.000 1.021 52 S HN 0.455 nan 8.310 nan 0.000 0.483 53 I N 3.362 123.627 120.570 -0.508 0.000 2.313 53 I HA 0.247 4.417 4.170 0.000 0.000 0.286 53 I C -0.167 175.779 176.117 -0.284 0.000 1.091 53 I CA -0.021 60.976 61.300 -0.505 0.000 1.216 53 I CB 0.069 37.578 38.000 -0.818 0.000 1.434 53 I HN 0.473 nan 8.210 nan 0.000 0.487 54 L N 5.317 126.422 121.223 -0.196 0.000 2.490 54 L HA 0.269 4.609 4.340 0.000 0.000 0.274 54 L C 0.558 177.478 176.870 0.083 0.000 1.201 54 L CA 0.267 55.060 54.840 -0.079 0.000 0.869 54 L CB 0.324 42.229 42.059 -0.257 0.000 1.123 54 L HN 0.729 nan 8.230 nan 0.000 0.484 55 S N 3.089 118.947 115.700 0.263 0.000 2.541 55 S HA 0.511 4.981 4.470 0.000 0.000 0.271 55 S C -0.982 173.743 174.600 0.210 0.000 1.133 55 S CA -1.011 57.357 58.200 0.280 0.000 0.876 55 S CB 1.759 65.016 63.200 0.095 0.000 1.105 55 S HN 0.387 nan 8.310 nan 0.000 0.470 56 L N 2.674 123.827 121.223 -0.116 0.000 2.367 56 L HA 0.578 4.918 4.340 0.000 0.000 0.275 56 L C 0.694 177.209 176.870 -0.591 0.000 1.129 56 L CA 0.737 55.239 54.840 -0.562 0.000 0.839 56 L CB 1.159 42.853 42.059 -0.608 0.000 1.133 56 L HN 0.979 nan 8.230 nan 0.000 0.453 57 S N 2.211 117.385 115.700 -0.877 0.000 2.607 57 S HA 0.610 5.080 4.470 0.000 0.000 0.272 57 S C 0.052 174.117 174.600 -0.892 0.000 1.166 57 S CA -0.102 57.297 58.200 -1.334 0.000 1.021 57 S CB 0.622 62.775 63.200 -1.744 0.000 1.113 57 S HN 0.899 nan 8.310 nan 0.000 0.531 58 S N 0.841 116.000 115.700 -0.901 0.000 2.690 58 S HA 0.665 5.135 4.470 0.000 0.000 0.291 58 S C -2.966 171.575 174.600 -0.099 0.000 1.138 58 S CA -1.306 56.661 58.200 -0.388 0.000 1.013 58 S CB 0.628 63.612 63.200 -0.360 0.000 1.053 58 S HN 0.499 nan 8.310 nan 0.000 0.539 59 P HA 0.155 nan 4.420 nan 0.000 0.269 59 P C -0.156 177.181 177.300 0.061 0.000 1.209 59 P CA -0.130 63.011 63.100 0.069 0.000 0.776 59 P CB 0.180 31.961 31.700 0.135 0.000 0.876 60 H N 1.311 120.288 119.070 -0.155 0.000 2.745 60 H HA 0.079 4.636 4.556 0.000 0.000 0.373 60 H C 0.321 175.472 175.328 -0.296 0.000 1.226 60 H CA -0.441 55.481 56.048 -0.210 0.000 1.435 60 H CB 0.905 30.525 29.762 -0.236 0.000 1.461 60 H HN 0.171 nan 8.280 nan 0.000 0.616 61 V N 2.153 121.580 119.914 -0.812 0.000 3.099 61 V HA 0.134 4.254 4.120 0.000 0.000 0.387 61 V C 0.286 175.850 176.094 -0.884 0.000 1.358 61 V CA -0.077 61.768 62.300 -0.759 0.000 1.528 61 V CB -1.285 30.377 31.823 -0.269 0.000 1.342 61 V HN 0.583 nan 8.190 nan 0.000 0.513 62 N N 0.578 118.734 118.700 -0.907 0.000 2.621 62 N HA 0.413 5.153 4.740 0.000 0.000 0.237 62 N C -0.377 174.793 175.510 -0.566 0.000 0.997 62 N CA -0.670 52.081 53.050 -0.497 0.000 0.918 62 N CB 0.761 39.125 38.487 -0.204 0.000 1.122 62 N HN 0.376 nan 8.380 nan 0.000 0.510 63 F N 1.624 121.508 119.950 -0.110 0.000 2.653 63 F HA 0.397 4.924 4.527 0.000 0.000 0.304 63 F C 1.790 177.486 175.800 -0.173 0.000 1.092 63 F CA 0.017 57.892 58.000 -0.208 0.000 1.279 63 F CB 0.881 39.577 39.000 -0.506 0.000 1.044 63 F HN 0.681 nan 8.300 nan 0.000 0.564 64 G N -0.189 108.634 108.800 0.038 0.000 2.179 64 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 64 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 64 G C -0.297 174.645 174.900 0.070 0.000 0.990 64 G CA -0.068 45.063 45.100 0.052 0.000 0.646 64 G HN 0.290 nan 8.290 nan 0.000 0.517 65 D N 0.468 120.911 120.400 0.072 0.000 2.461 65 D HA 0.379 5.019 4.640 0.000 0.000 0.240 65 D C 1.253 177.584 176.300 0.052 0.000 1.094 65 D CA -0.481 53.553 54.000 0.056 0.000 0.868 65 D CB 1.155 41.983 40.800 0.047 0.000 1.062 65 D HN 0.187 nan 8.370 nan 0.000 0.530 66 K N 2.758 123.148 120.400 -0.017 0.000 2.001 66 K HA -0.211 4.109 4.320 0.000 0.000 0.214 66 K C 1.664 178.133 176.600 -0.219 0.000 1.050 66 K CA 1.639 57.751 56.287 -0.292 0.000 0.934 66 K CB 0.021 32.128 32.500 -0.654 0.000 0.718 66 K HN 0.394 nan 8.250 nan 0.000 0.443 67 A N 1.255 123.990 122.820 -0.141 0.000 1.978 67 A HA -0.242 4.078 4.320 0.000 0.000 0.220 67 A C 2.024 179.593 177.584 -0.025 0.000 1.170 67 A CA 1.974 53.961 52.037 -0.084 0.000 0.636 67 A CB -0.595 18.373 19.000 -0.053 0.000 0.810 67 A HN 0.672 nan 8.150 nan 0.000 0.448 68 E N -0.764 119.445 120.200 0.014 0.000 2.047 68 E HA -0.149 4.201 4.350 0.000 0.000 0.191 68 E C 1.942 178.586 176.600 0.075 0.000 0.987 68 E CA 1.582 58.023 56.400 0.069 0.000 0.799 68 E CB -0.201 29.574 29.700 0.125 0.000 0.752 68 E HN 0.517 nan 8.360 nan 0.000 0.449 69 T N 1.444 116.034 114.554 0.059 0.000 2.720 69 T HA -0.137 4.213 4.350 0.000 0.000 0.268 69 T C 1.895 176.609 174.700 0.024 0.000 1.037 69 T CA 1.409 63.532 62.100 0.037 0.000 1.144 69 T CB -0.186 68.746 68.868 0.107 0.000 0.864 69 T HN 0.205 nan 8.240 nan 0.000 0.444 70 I N 0.371 120.944 120.570 0.006 0.000 2.394 70 I HA -0.127 4.043 4.170 0.000 0.000 0.251 70 I C 2.805 178.931 176.117 0.014 0.000 1.136 70 I CA 1.078 62.379 61.300 0.002 0.000 1.425 70 I CB -0.301 37.673 38.000 -0.043 0.000 1.079 70 I HN 0.127 nan 8.210 nan 0.000 0.425 71 R N 1.099 121.610 120.500 0.019 0.000 2.073 71 R HA -0.103 4.237 4.340 0.000 0.000 0.229 71 R C 2.348 178.677 176.300 0.048 0.000 1.120 71 R CA 1.170 57.289 56.100 0.032 0.000 0.967 71 R CB -0.055 30.267 30.300 0.036 0.000 0.862 71 R HN 0.290 nan 8.270 nan 0.000 0.436 72 L N -0.019 121.241 121.223 0.062 0.000 2.027 72 L HA -0.157 4.183 4.340 0.000 0.000 0.206 72 L C 2.417 179.312 176.870 0.041 0.000 1.074 72 L CA 0.935 55.823 54.840 0.080 0.000 0.745 72 L CB -0.405 41.729 42.059 0.125 0.000 0.898 72 L HN 0.071 nan 8.230 nan 0.000 0.433 73 V N -0.009 119.914 119.914 0.015 0.000 2.287 73 V HA -0.289 3.831 4.120 0.000 0.000 0.248 73 V C 2.414 178.531 176.094 0.038 0.000 1.053 73 V CA 1.870 64.176 62.300 0.010 0.000 1.027 73 V CB -0.467 31.367 31.823 0.019 0.000 0.646 73 V HN 0.464 nan 8.190 nan 0.000 0.447 74 E N 0.174 120.399 120.200 0.041 0.000 2.051 74 E HA -0.215 4.135 4.350 0.000 0.000 0.192 74 E C 2.358 178.987 176.600 0.048 0.000 0.991 74 E CA 1.338 57.766 56.400 0.046 0.000 0.799 74 E CB -0.385 29.336 29.700 0.036 0.000 0.748 74 E HN 0.595 nan 8.360 nan 0.000 0.449 75 A N 1.653 124.502 122.820 0.049 0.000 1.883 75 A HA -0.201 4.119 4.320 0.000 0.000 0.217 75 A C 2.425 180.048 177.584 0.065 0.000 1.186 75 A CA 1.981 54.051 52.037 0.056 0.000 0.624 75 A CB -0.786 18.253 19.000 0.066 0.000 0.822 75 A HN 0.309 nan 8.150 nan 0.000 0.444 76 A N 0.091 122.946 122.820 0.058 0.000 1.902 76 A HA -0.210 4.110 4.320 0.000 0.000 0.217 76 A C 1.919 179.587 177.584 0.139 0.000 1.181 76 A CA 1.904 53.985 52.037 0.073 0.000 0.623 76 A CB -0.640 18.332 19.000 -0.048 0.000 0.818 76 A HN 0.555 nan 8.150 nan 0.000 0.443 77 N N 0.570 119.334 118.700 0.106 0.000 2.188 77 N HA -0.105 4.635 4.740 0.000 0.000 0.184 77 N C 1.101 176.579 175.510 -0.052 0.000 1.018 77 N CA 1.407 54.530 53.050 0.121 0.000 0.858 77 N CB -0.439 38.157 38.487 0.182 0.000 0.989 77 N HN 0.452 nan 8.380 nan 0.000 0.426 78 D N 0.914 121.306 120.400 -0.013 0.000 2.144 78 D HA -0.113 4.527 4.640 0.000 0.000 0.199 78 D C 1.116 177.355 176.300 -0.101 0.000 0.984 78 D CA 0.960 54.932 54.000 -0.047 0.000 0.834 78 D CB -0.247 40.555 40.800 0.003 0.000 0.955 78 D HN 0.218 nan 8.370 nan 0.000 0.465 79 D N 0.124 120.498 120.400 -0.044 0.000 2.097 79 D HA -0.083 4.557 4.640 0.000 0.000 0.195 79 D C 2.174 178.323 176.300 -0.251 0.000 0.989 79 D CA 1.428 55.411 54.000 -0.027 0.000 0.827 79 D CB -0.648 40.247 40.800 0.159 0.000 0.966 79 D HN 0.235 nan 8.370 nan 0.000 0.456 80 G N 0.665 109.179 108.800 -0.476 0.000 2.446 80 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 80 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 80 G C 1.500 175.662 174.900 -1.230 0.000 1.168 80 G CA 1.113 45.599 45.100 -1.023 0.000 0.771 80 G HN 0.279 nan 8.290 nan 0.000 0.551 81 K N 0.327 120.009 120.400 -1.197 0.000 2.026 81 K HA -0.096 4.224 4.320 0.000 0.000 0.208 81 K C 2.663 179.124 176.600 -0.232 0.000 1.048 81 K CA 1.643 57.590 56.287 -0.568 0.000 0.929 81 K CB -0.397 31.969 32.500 -0.223 0.000 0.713 81 K HN 0.270 nan 8.250 nan 0.000 0.439 82 S N 0.626 116.215 115.700 -0.186 0.000 2.383 82 S HA -0.096 4.374 4.470 0.000 0.000 0.229 82 S C 1.913 176.495 174.600 -0.029 0.000 1.030 82 S CA 1.072 59.229 58.200 -0.072 0.000 1.002 82 S CB -0.201 62.977 63.200 -0.036 0.000 0.829 82 S HN 0.369 nan 8.310 nan 0.000 0.467 83 L N 0.712 121.902 121.223 -0.054 0.000 2.156 83 L HA 0.051 4.391 4.340 0.000 0.000 0.208 83 L C 2.898 179.832 176.870 0.105 0.000 1.095 83 L CA 0.964 55.844 54.840 0.066 0.000 0.770 83 L CB -0.600 41.451 42.059 -0.013 0.000 0.914 83 L HN 0.403 nan 8.230 nan 0.000 0.439 84 A N -0.373 122.457 122.820 0.017 0.000 1.930 84 A HA -0.210 4.110 4.320 0.000 0.000 0.217 84 A C 2.192 179.833 177.584 0.096 0.000 1.175 84 A CA 1.298 53.393 52.037 0.098 0.000 0.627 84 A CB -0.311 18.780 19.000 0.153 0.000 0.815 84 A HN 0.463 nan 8.150 nan 0.000 0.443 85 Q N -0.953 118.875 119.800 0.046 0.000 2.245 85 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 85 Q C 2.134 178.121 176.000 -0.023 0.000 0.955 85 Q CA 1.136 56.951 55.803 0.020 0.000 0.870 85 Q CB -0.055 28.685 28.738 0.004 0.000 0.945 85 Q HN 0.753 nan 8.270 nan 0.000 0.461 86 Q N -0.564 119.215 119.800 -0.036 0.000 2.137 86 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 86 Q C -0.185 175.536 176.000 -0.465 0.000 0.960 86 Q CA 0.844 56.505 55.803 -0.237 0.000 0.847 86 Q CB 0.519 29.138 28.738 -0.199 0.000 0.915 86 Q HN 0.352 nan 8.270 nan 0.000 0.448 87 Y N -1.302 119.015 120.300 0.030 0.000 2.511 87 Y HA 0.274 4.824 4.550 0.000 0.000 0.356 87 Y C -2.037 173.913 175.900 0.083 0.000 1.002 87 Y CA -2.229 55.901 58.100 0.049 0.000 1.127 87 Y CB 0.962 39.448 38.460 0.043 0.000 1.137 87 Y HN 0.091 nan 8.280 nan 0.000 0.652 88 P HA -0.157 nan 4.420 nan 0.000 0.218 88 P C 0.733 178.165 177.300 0.219 0.000 1.146 88 P CA 1.707 64.905 63.100 0.164 0.000 0.813 88 P CB 0.459 32.213 31.700 0.089 0.000 0.778 89 D N -2.000 118.532 120.400 0.220 0.000 2.366 89 D HA 0.015 4.655 4.640 0.000 0.000 0.205 89 D C 1.633 178.153 176.300 0.367 0.000 1.022 89 D CA 0.653 54.791 54.000 0.229 0.000 0.868 89 D CB 0.304 41.194 40.800 0.149 0.000 0.953 89 D HN 0.186 nan 8.370 nan 0.000 0.514 90 Q N -0.313 119.691 119.800 0.340 0.000 2.442 90 Q HA 0.302 4.642 4.340 0.000 0.000 0.228 90 Q C 0.319 176.334 176.000 0.025 0.000 0.902 90 Q CA 0.528 56.477 55.803 0.244 0.000 0.933 90 Q CB 1.085 29.906 28.738 0.139 0.000 1.071 90 Q HN 0.115 nan 8.270 nan 0.000 0.562 91 L N -0.117 121.131 121.223 0.041 0.000 2.362 91 L HA 0.827 5.167 4.340 0.000 0.000 0.271 91 L C 0.062 176.874 176.870 -0.096 0.000 1.002 91 L CA -1.022 53.723 54.840 -0.158 0.000 0.818 91 L CB 2.003 44.022 42.059 -0.067 0.000 1.298 91 L HN 0.072 nan 8.230 nan 0.000 0.420 92 G N 0.784 109.420 108.800 -0.273 0.000 2.818 92 G HA2 0.753 4.713 3.960 0.000 0.000 0.286 92 G HA3 0.753 4.713 3.960 0.000 0.000 0.286 92 G C -2.071 172.832 174.900 0.006 0.000 1.364 92 G CA -0.407 44.680 45.100 -0.022 0.000 0.938 92 G HN 0.577 nan 8.290 nan 0.000 0.490 93 Y N -1.720 118.488 120.300 -0.152 0.000 2.592 93 Y HA 0.735 5.285 4.550 0.000 0.000 0.334 93 Y C -1.829 174.014 175.900 -0.095 0.000 1.136 93 Y CA -1.756 56.245 58.100 -0.165 0.000 1.042 93 Y CB 1.026 39.362 38.460 -0.206 0.000 1.325 93 Y HN 0.492 nan 8.280 nan 0.000 0.457 94 L N 3.608 124.736 121.223 -0.157 0.000 2.307 94 L HA 0.851 5.191 4.340 0.000 0.000 0.284 94 L C 0.261 177.084 176.870 -0.078 0.000 1.023 94 L CA -1.265 53.453 54.840 -0.203 0.000 0.810 94 L CB 1.735 43.736 42.059 -0.098 0.000 1.231 94 L HN 0.973 nan 8.230 nan 0.000 0.423 95 A N 2.746 125.476 122.820 -0.150 0.000 2.388 95 A HA 0.526 4.846 4.320 0.000 0.000 0.257 95 A C 0.202 177.804 177.584 0.031 0.000 1.095 95 A CA -0.156 51.898 52.037 0.029 0.000 0.791 95 A CB 0.463 19.463 19.000 0.000 0.000 1.029 95 A HN 0.690 nan 8.150 nan 0.000 0.489 96 S N 0.365 116.106 115.700 0.069 0.000 2.646 96 S HA 0.651 5.121 4.470 0.000 0.000 0.276 96 S C -0.258 174.377 174.600 0.058 0.000 1.222 96 S CA -0.378 57.842 58.200 0.034 0.000 1.014 96 S CB 0.660 63.866 63.200 0.010 0.000 0.991 96 S HN 0.527 nan 8.310 nan 0.000 0.533 97 L N 2.710 123.985 121.223 0.086 0.000 2.354 97 L HA 0.463 4.803 4.340 0.000 0.000 0.269 97 L C -2.003 174.966 176.870 0.166 0.000 1.005 97 L CA -2.238 52.661 54.840 0.098 0.000 0.819 97 L CB 2.031 44.129 42.059 0.065 0.000 1.311 97 L HN 0.432 nan 8.230 nan 0.000 0.423 98 P HA 0.131 nan 4.420 nan 0.000 0.235 98 P C 0.129 177.551 177.300 0.204 0.000 1.725 98 P CA 0.035 63.243 63.100 0.179 0.000 0.894 98 P CB -0.234 31.566 31.700 0.166 0.000 1.704 99 I N 2.769 123.436 120.570 0.163 0.000 2.813 99 I HA -0.012 4.158 4.170 0.000 0.000 0.287 99 I C -0.697 175.365 176.117 -0.092 0.000 1.196 99 I CA -1.522 59.785 61.300 0.013 0.000 1.421 99 I CB 0.588 38.560 38.000 -0.046 0.000 1.365 99 I HN -0.031 nan 8.210 nan 0.000 0.591 100 P HA -0.034 nan 4.420 nan 0.000 0.255 100 P C -0.567 176.467 177.300 -0.443 0.000 1.301 100 P CA 0.330 63.183 63.100 -0.412 0.000 0.817 100 P CB -0.098 31.356 31.700 -0.411 0.000 1.259 101 Y N 0.944 121.234 120.300 -0.016 0.000 2.594 101 Y HA 0.141 4.691 4.550 0.000 0.000 0.344 101 Y C 1.962 177.837 175.900 -0.042 0.000 1.185 101 Y CA -0.533 57.550 58.100 -0.027 0.000 1.565 101 Y CB -0.564 37.885 38.460 -0.018 0.000 1.415 101 Y HN 0.080 nan 8.280 nan 0.000 0.488 102 E N 1.613 121.821 120.200 0.014 0.000 2.055 102 E HA -0.300 4.050 4.350 0.000 0.000 0.209 102 E C 1.719 178.307 176.600 -0.020 0.000 1.036 102 E CA 1.844 58.216 56.400 -0.046 0.000 0.849 102 E CB 0.012 29.655 29.700 -0.094 0.000 0.767 102 E HN 0.644 nan 8.360 nan 0.000 0.461 103 L N 1.492 122.715 121.223 0.001 0.000 2.131 103 L HA -0.183 4.157 4.340 0.000 0.000 0.210 103 L C 1.772 178.649 176.870 0.012 0.000 1.092 103 L CA 1.877 56.715 54.840 -0.003 0.000 0.759 103 L CB -0.357 41.701 42.059 -0.001 0.000 0.903 103 L HN 0.228 nan 8.230 nan 0.000 0.435 104 D N -0.930 119.496 120.400 0.044 0.000 2.183 104 D HA -0.088 4.552 4.640 0.000 0.000 0.203 104 D C 2.070 178.398 176.300 0.048 0.000 0.969 104 D CA 1.232 55.259 54.000 0.044 0.000 0.842 104 D CB 0.193 41.029 40.800 0.061 0.000 0.957 104 D HN 0.451 nan 8.370 nan 0.000 0.484 105 A N 0.982 123.834 122.820 0.053 0.000 1.929 105 A HA -0.079 4.241 4.320 0.000 0.000 0.216 105 A C 2.526 180.117 177.584 0.013 0.000 1.176 105 A CA 0.670 52.731 52.037 0.040 0.000 0.628 105 A CB -0.659 18.358 19.000 0.029 0.000 0.816 105 A HN 0.084 nan 8.150 nan 0.000 0.444 106 V N 0.876 120.784 119.914 -0.010 0.000 2.332 106 V HA -0.267 3.853 4.120 0.000 0.000 0.248 106 V C 2.669 178.761 176.094 -0.004 0.000 1.055 106 V CA 2.325 64.612 62.300 -0.021 0.000 1.038 106 V CB -0.575 31.227 31.823 -0.035 0.000 0.651 106 V HN 0.610 nan 8.190 nan 0.000 0.450 107 K N -0.057 120.345 120.400 0.003 0.000 2.097 107 K HA -0.158 4.162 4.320 0.000 0.000 0.205 107 K C 2.085 178.694 176.600 0.016 0.000 1.050 107 K CA 2.041 58.332 56.287 0.008 0.000 0.938 107 K CB -0.445 32.060 32.500 0.008 0.000 0.718 107 K HN 0.505 nan 8.250 nan 0.000 0.442 108 T N 1.142 115.710 114.554 0.024 0.000 2.777 108 T HA -0.075 4.275 4.350 0.000 0.000 0.266 108 T C 1.991 176.707 174.700 0.026 0.000 1.040 108 T CA 1.285 63.405 62.100 0.032 0.000 1.141 108 T CB -0.137 68.757 68.868 0.044 0.000 0.868 108 T HN -0.030 nan 8.240 nan 0.000 0.444 109 V N 1.919 121.844 119.914 0.019 0.000 2.231 109 V HA -0.289 3.831 4.120 0.000 0.000 0.248 109 V C 2.631 178.729 176.094 0.007 0.000 1.054 109 V CA 1.859 64.166 62.300 0.011 0.000 1.015 109 V CB -0.824 31.005 31.823 0.009 0.000 0.638 109 V HN 0.543 nan 8.190 nan 0.000 0.444 110 Q N -0.492 119.312 119.800 0.006 0.000 2.096 110 Q HA -0.318 4.022 4.340 0.000 0.000 0.204 110 Q C 2.362 178.368 176.000 0.011 0.000 0.982 110 Q CA 2.159 57.965 55.803 0.006 0.000 0.850 110 Q CB -0.260 28.480 28.738 0.004 0.000 0.901 110 Q HN 0.707 nan 8.270 nan 0.000 0.422 111 Q N -0.021 119.789 119.800 0.017 0.000 2.083 111 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 111 Q C 2.006 178.027 176.000 0.035 0.000 0.969 111 Q CA 1.061 56.880 55.803 0.026 0.000 0.838 111 Q CB -0.046 28.710 28.738 0.030 0.000 0.900 111 Q HN 0.376 nan 8.270 nan 0.000 0.436 112 A N 0.476 123.317 122.820 0.035 0.000 1.929 112 A HA -0.075 4.245 4.320 0.000 0.000 0.216 112 A C 1.932 179.514 177.584 -0.004 0.000 1.176 112 A CA 0.879 52.939 52.037 0.039 0.000 0.628 112 A CB -0.371 18.647 19.000 0.029 0.000 0.816 112 A HN 0.407 nan 8.150 nan 0.000 0.444 113 L N -0.975 120.239 121.223 -0.015 0.000 2.202 113 L HA -0.028 4.312 4.340 0.000 0.000 0.205 113 L C 1.582 178.447 176.870 -0.009 0.000 1.083 113 L CA 0.914 55.737 54.840 -0.027 0.000 0.790 113 L CB -0.419 41.624 42.059 -0.026 0.000 0.942 113 L HN 0.239 nan 8.230 nan 0.000 0.452 114 D N -0.424 119.978 120.400 0.003 0.000 2.249 114 D HA -0.086 4.554 4.640 0.000 0.000 0.205 114 D C 1.814 178.123 176.300 0.015 0.000 0.962 114 D CA 0.938 54.943 54.000 0.008 0.000 0.860 114 D CB 0.283 41.088 40.800 0.008 0.000 0.955 114 D HN 0.459 nan 8.370 nan 0.000 0.505 115 Q N -0.690 119.125 119.800 0.024 0.000 2.171 115 Q HA 0.094 4.434 4.340 0.000 0.000 0.250 115 Q C 0.034 176.064 176.000 0.050 0.000 0.791 115 Q CA 0.056 55.879 55.803 0.032 0.000 0.950 115 Q CB 1.186 29.941 28.738 0.029 0.000 1.151 115 Q HN 0.057 nan 8.270 nan 0.000 0.480 116 D N 0.859 121.301 120.400 0.070 0.000 2.424 116 D HA 0.152 4.792 4.640 0.000 0.000 0.220 116 D C 0.772 177.178 176.300 0.176 0.000 1.150 116 D CA 0.507 54.578 54.000 0.120 0.000 0.831 116 D CB 0.914 41.805 40.800 0.152 0.000 0.981 116 D HN 0.396 nan 8.370 nan 0.000 0.500 117 G N 1.260 110.121 108.800 0.101 0.000 2.198 117 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 117 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 117 G C 0.569 175.472 174.900 0.004 0.000 1.025 117 G CA 0.267 45.422 45.100 0.090 0.000 0.769 117 G HN 0.573 nan 8.290 nan 0.000 0.507 118 A N -0.830 121.882 122.820 -0.181 0.000 2.407 118 A HA 0.717 5.037 4.320 0.000 0.000 0.248 118 A C 1.402 178.791 177.584 -0.325 0.000 1.082 118 A CA 0.167 51.831 52.037 -0.622 0.000 0.785 118 A CB 0.426 19.059 19.000 -0.611 0.000 1.020 118 A HN 0.741 nan 8.150 nan 0.000 0.489 119 L N 1.347 122.370 121.223 -0.335 0.000 2.558 119 L HA 0.319 4.659 4.340 0.000 0.000 0.225 119 L C 1.268 178.062 176.870 -0.128 0.000 1.128 119 L CA 0.807 55.553 54.840 -0.157 0.000 0.868 119 L CB -0.582 41.410 42.059 -0.111 0.000 1.006 119 L HN 1.010 nan 8.230 nan 0.000 0.454 120 G N -0.356 108.336 108.800 -0.180 0.000 2.398 120 G HA2 0.292 4.252 3.960 0.000 0.000 0.251 120 G HA3 0.292 4.252 3.960 0.000 0.000 0.251 120 G C -1.547 173.270 174.900 -0.138 0.000 1.277 120 G CA -0.028 45.001 45.100 -0.119 0.000 0.927 120 G HN -0.104 nan 8.290 nan 0.000 0.477 121 V N -2.850 117.007 119.914 -0.095 0.000 3.102 121 V HA 0.948 5.068 4.120 0.000 0.000 0.312 121 V C -0.318 175.709 176.094 -0.112 0.000 1.135 121 V CA 0.091 62.336 62.300 -0.091 0.000 1.022 121 V CB 1.539 33.328 31.823 -0.055 0.000 1.056 121 V HN 1.613 nan 8.190 nan 0.000 0.436 122 T N 1.641 116.124 114.554 -0.118 0.000 2.841 122 T HA 0.773 5.123 4.350 0.000 0.000 0.283 122 T C -0.848 173.715 174.700 -0.227 0.000 1.000 122 T CA 0.066 62.066 62.100 -0.165 0.000 0.977 122 T CB 1.206 70.002 68.868 -0.119 0.000 0.979 122 T HN 2.116 nan 8.240 nan 0.000 0.446 123 V N 3.136 122.834 119.914 -0.360 0.000 2.925 123 V HA 0.883 5.003 4.120 0.000 0.000 0.311 123 V C -2.927 172.873 176.094 -0.489 0.000 1.104 123 V CA -2.698 59.316 62.300 -0.477 0.000 0.954 123 V CB 1.990 33.345 31.823 -0.780 0.000 1.022 123 V HN 0.756 nan 8.190 nan 0.000 0.427 124 P HA 0.218 nan 4.420 nan 0.000 0.275 124 P C 0.952 178.048 177.300 -0.340 0.000 1.228 124 P CA 0.364 63.216 63.100 -0.413 0.000 0.786 124 P CB 1.428 32.817 31.700 -0.519 0.000 0.927 125 T N -0.142 114.257 114.554 -0.257 0.000 2.759 125 T HA -0.174 4.176 4.350 0.000 0.000 0.269 125 T C 0.699 175.247 174.700 -0.253 0.000 1.042 125 T CA 1.197 63.208 62.100 -0.147 0.000 1.140 125 T CB -0.815 68.019 68.868 -0.056 0.000 0.864 125 T HN 0.727 nan 8.240 nan 0.000 0.455 126 N N -0.708 117.723 118.700 -0.448 0.000 2.371 126 N HA 0.367 5.107 4.740 0.000 0.000 0.280 126 N C -1.836 173.418 175.510 -0.428 0.000 1.084 126 N CA -0.698 51.930 53.050 -0.703 0.000 0.892 126 N CB 2.052 39.554 38.487 -1.642 0.000 1.653 126 N HN 0.014 nan 8.380 nan 0.000 0.480 127 S N 2.064 117.566 115.700 -0.331 0.000 2.594 127 S HA 0.372 4.842 4.470 0.000 0.000 0.322 127 S C -0.104 174.405 174.600 -0.152 0.000 1.085 127 S CA -0.565 57.514 58.200 -0.202 0.000 1.116 127 S CB -0.288 62.813 63.200 -0.164 0.000 0.979 127 S HN 0.698 nan 8.310 nan 0.000 0.465 128 R N 3.134 123.564 120.500 -0.118 0.000 3.405 128 R HA -0.246 4.094 4.340 0.000 0.000 0.258 128 R C 1.121 177.387 176.300 -0.057 0.000 1.030 128 R CA 0.810 56.869 56.100 -0.069 0.000 0.691 128 R CB -2.041 28.225 30.300 -0.058 0.000 1.093 128 R HN 1.289 nan 8.270 nan 0.000 0.448 129 G N -0.535 108.211 108.800 -0.090 0.000 2.232 129 G HA2 -0.306 3.654 3.960 0.000 0.000 0.226 129 G HA3 -0.306 3.654 3.960 0.000 0.000 0.226 129 G C 0.058 174.978 174.900 0.032 0.000 0.996 129 G CA 0.013 45.122 45.100 0.016 0.000 0.626 129 G HN 0.338 nan 8.290 nan 0.000 0.509 130 L N 2.164 123.337 121.223 -0.085 0.000 2.282 130 L HA 0.634 4.974 4.340 0.000 0.000 0.287 130 L C -0.054 176.764 176.870 -0.088 0.000 1.075 130 L CA -1.141 53.675 54.840 -0.040 0.000 0.839 130 L CB -0.057 41.950 42.059 -0.087 0.000 1.219 130 L HN 0.170 nan 8.230 nan 0.000 0.434 131 Y N 3.799 124.106 120.300 0.010 0.000 2.359 131 Y HA 0.093 4.643 4.550 0.000 0.000 0.330 131 Y C 0.349 176.290 175.900 0.068 0.000 1.143 131 Y CA 0.161 58.287 58.100 0.043 0.000 1.318 131 Y CB 0.561 39.053 38.460 0.053 0.000 1.234 131 Y HN 0.427 nan 8.280 nan 0.000 0.522 132 F N 2.165 122.123 119.950 0.012 0.000 2.602 132 F HA 0.304 4.831 4.527 0.000 0.000 0.367 132 F C 1.248 177.032 175.800 -0.026 0.000 1.126 132 F CA 1.603 59.585 58.000 -0.029 0.000 1.321 132 F CB 0.411 39.331 39.000 -0.134 0.000 1.094 132 F HN 0.734 nan 8.300 nan 0.000 0.594 133 G N 2.296 110.818 108.800 -0.465 0.000 2.238 133 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 133 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 133 G C 0.380 175.191 174.900 -0.150 0.000 0.996 133 G CA 0.024 44.942 45.100 -0.303 0.000 0.632 133 G HN 0.892 nan 8.290 nan 0.000 0.503 134 S N 2.339 117.961 115.700 -0.130 0.000 2.537 134 S HA 0.430 4.900 4.470 0.000 0.000 0.286 134 S C -0.153 174.287 174.600 -0.267 0.000 1.299 134 S CA -0.149 57.885 58.200 -0.276 0.000 1.067 134 S CB 1.184 64.313 63.200 -0.118 0.000 0.864 134 S HN 0.254 nan 8.310 nan 0.000 0.494 135 P HA -0.021 nan 4.420 nan 0.000 0.239 135 P C 1.182 178.345 177.300 -0.229 0.000 1.184 135 P CA 0.403 63.346 63.100 -0.261 0.000 0.760 135 P CB 0.019 31.558 31.700 -0.269 0.000 0.884 136 V N -0.504 119.275 119.914 -0.225 0.000 2.759 136 V HA -0.132 3.988 4.120 0.000 0.000 0.256 136 V C 1.859 177.793 176.094 -0.266 0.000 1.080 136 V CA 1.381 63.565 62.300 -0.193 0.000 1.101 136 V CB -0.696 31.039 31.823 -0.147 0.000 0.698 136 V HN 0.061 nan 8.190 nan 0.000 0.477 137 L N -0.687 120.281 121.223 -0.425 0.000 2.910 137 L HA 0.266 4.606 4.340 0.000 0.000 0.252 137 L C 1.776 177.959 176.870 -1.146 0.000 1.195 137 L CA 0.404 54.837 54.840 -0.679 0.000 1.003 137 L CB -0.289 41.350 42.059 -0.700 0.000 1.328 137 L HN 0.278 nan 8.230 nan 0.000 0.540 138 E N 0.162 119.915 120.200 -0.746 0.000 2.065 138 E HA -0.271 4.079 4.350 0.000 0.000 0.201 138 E C 1.814 178.155 176.600 -0.433 0.000 1.016 138 E CA 1.571 57.655 56.400 -0.528 0.000 0.818 138 E CB -0.014 29.602 29.700 -0.140 0.000 0.749 138 E HN 0.460 nan 8.360 nan 0.000 0.453 139 R N 0.344 120.662 120.500 -0.304 0.000 2.159 139 R HA -0.122 4.218 4.340 0.000 0.000 0.237 139 R C 2.394 178.561 176.300 -0.223 0.000 1.131 139 R CA 1.006 56.990 56.100 -0.195 0.000 0.982 139 R CB -0.265 29.954 30.300 -0.135 0.000 0.868 139 R HN 0.083 nan 8.270 nan 0.000 0.453 140 V N 0.147 119.851 119.914 -0.350 0.000 2.379 140 V HA -0.229 3.891 4.120 0.000 0.000 0.245 140 V C 1.831 177.816 176.094 -0.181 0.000 1.044 140 V CA 1.541 63.693 62.300 -0.246 0.000 1.036 140 V CB -0.578 31.093 31.823 -0.254 0.000 0.664 140 V HN 0.192 nan 8.190 nan 0.000 0.453 141 Y N 1.107 121.197 120.300 -0.350 0.000 2.181 141 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 141 Y C 2.655 178.217 175.900 -0.564 0.000 1.146 141 Y CA 0.909 58.600 58.100 -0.682 0.000 1.164 141 Y CB -1.299 36.242 38.460 -1.532 0.000 0.982 141 Y HN 0.348 nan 8.280 nan 0.000 0.515 142 Q N -0.077 119.605 119.800 -0.196 0.000 2.084 142 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 142 Q C 1.983 177.974 176.000 -0.016 0.000 0.978 142 Q CA 1.436 57.230 55.803 -0.015 0.000 0.844 142 Q CB -0.153 28.596 28.738 0.020 0.000 0.898 142 Q HN 0.418 nan 8.270 nan 0.000 0.426 143 E N 0.641 120.816 120.200 -0.041 0.000 2.150 143 E HA -0.098 4.252 4.350 0.000 0.000 0.193 143 E C 2.028 178.626 176.600 -0.003 0.000 0.985 143 E CA 0.753 57.142 56.400 -0.018 0.000 0.814 143 E CB 0.006 29.692 29.700 -0.024 0.000 0.752 143 E HN 0.388 nan 8.360 nan 0.000 0.466 144 L N 0.409 121.630 121.223 -0.004 0.000 2.095 144 L HA -0.135 4.205 4.340 0.000 0.000 0.204 144 L C 2.265 179.150 176.870 0.026 0.000 1.080 144 L CA 1.104 55.957 54.840 0.022 0.000 0.759 144 L CB -0.199 41.899 42.059 0.065 0.000 0.914 144 L HN 0.029 nan 8.230 nan 0.000 0.439 145 D N 0.130 120.541 120.400 0.019 0.000 2.117 145 D HA -0.175 4.465 4.640 0.000 0.000 0.197 145 D C 2.163 178.497 176.300 0.058 0.000 0.987 145 D CA 1.215 55.255 54.000 0.067 0.000 0.829 145 D CB 0.147 41.038 40.800 0.152 0.000 0.961 145 D HN 0.236 nan 8.370 nan 0.000 0.460 146 A N -0.049 122.797 122.820 0.043 0.000 2.076 146 A HA -0.109 4.211 4.320 0.000 0.000 0.220 146 A C 1.940 179.538 177.584 0.025 0.000 1.160 146 A CA 1.060 53.116 52.037 0.032 0.000 0.653 146 A CB -0.301 18.713 19.000 0.023 0.000 0.801 146 A HN 0.231 nan 8.150 nan 0.000 0.455 147 R N -1.395 119.118 120.500 0.022 0.000 2.468 147 R HA 0.200 4.540 4.340 0.000 0.000 0.280 147 R C -0.284 176.024 176.300 0.014 0.000 0.963 147 R CA 0.028 56.136 56.100 0.013 0.000 1.083 147 R CB 0.135 30.438 30.300 0.005 0.000 1.200 147 R HN 0.561 nan 8.270 nan 0.000 0.541 148 Q N 0.001 119.818 119.800 0.028 0.000 2.411 148 Q HA -0.226 4.114 4.340 0.000 0.000 0.305 148 Q C -0.377 175.628 176.000 0.008 0.000 1.273 148 Q CA 0.635 56.456 55.803 0.030 0.000 0.895 148 Q CB -1.382 27.372 28.738 0.025 0.000 1.198 148 Q HN 0.482 nan 8.270 nan 0.000 0.470 149 A N 0.143 122.969 122.820 0.011 0.000 2.425 149 A HA 0.465 4.785 4.320 0.000 0.000 0.242 149 A C 0.284 177.852 177.584 -0.027 0.000 1.077 149 A CA -0.268 51.764 52.037 -0.009 0.000 0.781 149 A CB 0.490 19.491 19.000 0.001 0.000 1.020 149 A HN 0.424 nan 8.150 nan 0.000 0.494 150 I N 1.485 122.019 120.570 -0.060 0.000 2.371 150 I HA 0.271 4.441 4.170 0.000 0.000 0.290 150 I C -0.682 175.392 176.117 -0.072 0.000 1.028 150 I CA -0.132 61.106 61.300 -0.103 0.000 1.345 150 I CB 1.328 39.272 38.000 -0.094 0.000 1.407 150 I HN 0.229 nan 8.210 nan 0.000 0.501 151 V N 6.526 126.391 119.914 -0.081 0.000 2.409 151 V HA 0.485 4.605 4.120 0.000 0.000 0.290 151 V C 0.150 176.146 176.094 -0.164 0.000 1.017 151 V CA -0.582 61.663 62.300 -0.092 0.000 0.841 151 V CB 1.479 33.302 31.823 0.001 0.000 1.003 151 V HN 0.817 nan 8.190 nan 0.000 0.426 152 A N 6.602 129.311 122.820 -0.185 0.000 2.260 152 A HA 0.804 5.124 4.320 0.000 0.000 0.308 152 A C -0.385 177.028 177.584 -0.285 0.000 1.254 152 A CA -0.421 51.492 52.037 -0.207 0.000 0.874 152 A CB 0.390 19.304 19.000 -0.143 0.000 1.153 152 A HN 0.809 nan 8.150 nan 0.000 0.527 153 L N 2.875 123.916 121.223 -0.304 0.000 2.395 153 L HA 0.370 4.710 4.340 0.000 0.000 0.269 153 L C 0.203 176.900 176.870 -0.288 0.000 1.133 153 L CA -0.454 54.181 54.840 -0.341 0.000 0.812 153 L CB 0.783 42.673 42.059 -0.282 0.000 1.125 153 L HN 0.744 nan 8.230 nan 0.000 0.452 154 H N 3.789 122.646 119.070 -0.355 0.000 2.689 154 H HA 0.377 4.933 4.556 0.000 0.000 0.346 154 H C -2.660 172.431 175.328 -0.395 0.000 1.037 154 H CA -2.006 53.826 56.048 -0.361 0.000 1.234 154 H CB 2.648 32.176 29.762 -0.389 0.000 1.572 154 H HN 0.272 nan 8.280 nan 0.000 0.524 155 P HA 0.069 nan 4.420 nan 0.000 0.268 155 P C -0.483 176.451 177.300 -0.610 0.000 1.205 155 P CA 0.023 62.876 63.100 -0.411 0.000 0.771 155 P CB 1.590 33.017 31.700 -0.456 0.000 0.858 156 N N 0.633 119.167 118.700 -0.277 0.000 2.380 156 N HA 0.141 4.881 4.740 0.000 0.000 0.290 156 N C -0.505 175.118 175.510 0.189 0.000 1.236 156 N CA -0.700 52.299 53.050 -0.086 0.000 0.780 156 N CB 2.010 40.430 38.487 -0.112 0.000 1.438 156 N HN 0.501 nan 8.380 nan 0.000 0.491 157 E N 1.523 121.900 120.200 0.294 0.000 2.452 157 E HA 0.063 4.413 4.350 0.000 0.000 0.261 157 E C -2.298 174.406 176.600 0.174 0.000 0.987 157 E CA -0.996 55.557 56.400 0.256 0.000 0.926 157 E CB 0.371 30.179 29.700 0.180 0.000 0.934 157 E HN 0.136 nan 8.360 nan 0.000 0.452 158 P HA -0.070 nan 4.420 nan 0.000 0.266 158 P C -0.131 177.282 177.300 0.187 0.000 1.195 158 P CA 0.450 63.689 63.100 0.232 0.000 0.768 158 P CB 0.939 32.772 31.700 0.221 0.000 0.838 159 A N 4.289 127.250 122.820 0.235 0.000 1.915 159 A HA -0.158 4.162 4.320 0.000 0.000 0.220 159 A C 0.982 178.645 177.584 0.133 0.000 1.198 159 A CA 1.708 53.846 52.037 0.168 0.000 0.647 159 A CB -0.826 18.325 19.000 0.251 0.000 0.825 159 A HN 0.604 nan 8.150 nan 0.000 0.456 160 I N -1.650 119.003 120.570 0.139 0.000 2.775 160 I HA 0.524 4.694 4.170 0.000 0.000 0.295 160 I C -1.760 174.412 176.117 0.093 0.000 1.287 160 I CA -0.796 60.564 61.300 0.100 0.000 1.029 160 I CB 1.836 39.885 38.000 0.082 0.000 1.282 160 I HN 0.209 nan 8.210 nan 0.000 0.426 161 L N 5.729 126.998 121.223 0.077 0.000 2.409 161 L HA 0.621 4.961 4.340 0.000 0.000 0.255 161 L C -2.431 174.471 176.870 0.053 0.000 1.027 161 L CA -1.760 53.121 54.840 0.069 0.000 0.834 161 L CB 2.016 44.120 42.059 0.076 0.000 1.426 161 L HN 0.402 nan 8.230 nan 0.000 0.411 162 P HA 0.138 nan 4.420 nan 0.000 0.266 162 P C -0.278 177.043 177.300 0.035 0.000 1.195 162 P CA -0.123 62.999 63.100 0.036 0.000 0.768 162 P CB 0.669 32.388 31.700 0.032 0.000 0.838 163 K N 1.210 121.629 120.400 0.030 0.000 2.323 163 K HA 0.074 4.394 4.320 0.000 0.000 0.197 163 K C 0.319 176.933 176.600 0.023 0.000 1.043 163 K CA 0.518 56.822 56.287 0.029 0.000 0.997 163 K CB 0.162 32.679 32.500 0.027 0.000 0.807 163 K HN 0.362 nan 8.250 nan 0.000 0.497 164 N N 1.394 120.107 118.700 0.021 0.000 2.714 164 N HA 0.064 4.804 4.740 0.000 0.000 0.298 164 N C -1.174 174.345 175.510 0.016 0.000 1.298 164 N CA 0.162 53.222 53.050 0.017 0.000 1.007 164 N CB 1.165 39.660 38.487 0.014 0.000 1.318 164 N HN -0.107 nan 8.380 nan 0.000 0.516 165 V N 0.203 120.129 119.914 0.019 0.000 2.969 165 V HA 0.161 4.281 4.120 0.000 0.000 0.304 165 V C -1.087 175.019 176.094 0.020 0.000 1.192 165 V CA -0.627 61.684 62.300 0.018 0.000 0.962 165 V CB 1.857 33.692 31.823 0.020 0.000 1.045 165 V HN 0.298 nan 8.190 nan 0.000 0.428 166 D N 3.253 123.663 120.400 0.016 0.000 2.792 166 D HA -0.201 4.439 4.640 0.000 0.000 0.231 166 D C 0.435 176.745 176.300 0.015 0.000 1.160 166 D CA 1.213 55.223 54.000 0.016 0.000 0.697 166 D CB -0.898 39.915 40.800 0.021 0.000 1.070 166 D HN 0.584 nan 8.370 nan 0.000 0.426 167 I N 1.213 121.791 120.570 0.014 0.000 3.015 167 I HA -0.206 3.964 4.170 0.000 0.000 0.309 167 I C 0.944 177.068 176.117 0.011 0.000 1.229 167 I CA 0.955 62.264 61.300 0.014 0.000 1.430 167 I CB 0.175 38.182 38.000 0.012 0.000 1.347 167 I HN 0.068 nan 8.210 nan 0.000 0.544 168 D N 3.405 123.813 120.400 0.014 0.000 3.077 168 D HA -0.193 4.447 4.640 0.000 0.000 0.212 168 D C -0.212 176.095 176.300 0.011 0.000 1.125 168 D CA 0.599 54.606 54.000 0.012 0.000 0.970 168 D CB -0.982 39.821 40.800 0.005 0.000 1.110 168 D HN 0.307 nan 8.370 nan 0.000 0.419 169 L N 1.547 122.778 121.223 0.012 0.000 2.418 169 L HA 0.318 4.658 4.340 0.000 0.000 0.274 169 L C -1.922 174.957 176.870 0.015 0.000 1.135 169 L CA -0.743 54.104 54.840 0.011 0.000 0.870 169 L CB 0.377 42.441 42.059 0.008 0.000 1.154 169 L HN -0.285 nan 8.230 nan 0.000 0.462 170 P HA -0.061 nan 4.420 nan 0.000 0.263 170 P C 0.890 178.170 177.300 -0.034 0.000 1.175 170 P CA -0.114 63.029 63.100 0.071 0.000 0.761 170 P CB 0.561 32.396 31.700 0.226 0.000 0.794 171 V N 5.659 125.511 119.914 -0.103 0.000 2.392 171 V HA -0.168 3.952 4.120 0.000 0.000 0.249 171 V C -0.842 174.872 176.094 -0.633 0.000 1.059 171 V CA 2.101 64.249 62.300 -0.253 0.000 1.051 171 V CB -1.939 29.770 31.823 -0.190 0.000 0.658 171 V HN 0.670 nan 8.190 nan 0.000 0.455 172 P HA -0.078 nan 4.420 nan 0.000 0.221 172 P C 1.812 178.739 177.300 -0.622 0.000 1.150 172 P CA 1.142 63.452 63.100 -1.317 0.000 0.800 172 P CB -0.024 30.930 31.700 -1.242 0.000 0.787 173 L N -1.999 119.006 121.223 -0.364 0.000 2.093 173 L HA -0.097 4.243 4.340 0.000 0.000 0.208 173 L C 2.023 178.718 176.870 -0.292 0.000 1.085 173 L CA 1.302 55.983 54.840 -0.265 0.000 0.755 173 L CB -0.426 41.575 42.059 -0.096 0.000 0.904 173 L HN 0.066 nan 8.230 nan 0.000 0.435 174 L N -2.073 119.042 121.223 -0.180 0.000 2.860 174 L HA 0.355 4.695 4.340 0.000 0.000 0.251 174 L C 2.011 178.915 176.870 0.056 0.000 1.041 174 L CA 1.053 55.867 54.840 -0.042 0.000 0.985 174 L CB -0.442 41.644 42.059 0.044 0.000 1.656 174 L HN -0.054 nan 8.230 nan 0.000 0.526 175 G N 0.072 108.886 108.800 0.023 0.000 2.446 175 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 175 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 175 G C 1.406 176.464 174.900 0.263 0.000 1.168 175 G CA 1.082 46.255 45.100 0.122 0.000 0.771 175 G HN 0.294 nan 8.290 nan 0.000 0.551 176 F N 0.866 120.832 119.950 0.027 0.000 2.065 176 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 176 F C 1.773 177.648 175.800 0.126 0.000 1.112 176 F CA -0.456 57.579 58.000 0.058 0.000 1.212 176 F CB -1.253 37.743 39.000 -0.007 0.000 0.975 176 F HN 0.012 nan 8.300 nan 0.000 0.476 180 T N 0.403 115.007 114.554 0.084 0.000 2.746 180 T HA -0.025 4.325 4.350 0.000 0.000 0.267 180 T C 0.963 175.707 174.700 0.074 0.000 1.039 180 T CA 1.577 63.693 62.100 0.027 0.000 1.142 180 T CB -0.375 68.438 68.868 -0.091 0.000 0.866 180 T HN 0.174 nan 8.240 nan 0.000 0.444 184 F N 3.047 123.038 119.950 0.068 0.000 2.095 184 F HA 0.057 4.584 4.527 0.000 0.000 0.298 184 F C 1.846 177.704 175.800 0.098 0.000 1.104 184 F CA 1.530 59.587 58.000 0.095 0.000 1.232 184 F CB -0.503 38.551 39.000 0.091 0.000 0.987 184 F HN 0.197 nan 8.300 nan 0.000 0.475 185 I N -0.099 120.495 120.570 0.041 0.000 2.286 185 I HA -0.286 3.884 4.170 0.000 0.000 0.248 185 I C 1.645 177.665 176.117 -0.161 0.000 1.115 185 I CA 0.839 62.099 61.300 -0.067 0.000 1.392 185 I CB -0.837 37.218 38.000 0.091 0.000 1.065 185 I HN 0.216 nan 8.210 nan 0.000 0.418 189 K N 0.853 120.545 120.400 -1.179 0.000 2.097 189 K HA -0.124 4.196 4.320 0.000 0.000 0.206 189 K C 1.266 177.162 176.600 -1.173 0.000 1.049 189 K CA 1.831 57.058 56.287 -1.767 0.000 0.933 189 K CB -0.014 31.698 32.500 -1.313 0.000 0.717 189 K HN 0.273 nan 8.250 nan 0.000 0.442 190 Y N 0.538 120.540 120.300 -0.495 0.000 2.470 190 Y HA 0.107 4.657 4.550 0.000 0.000 0.284 190 Y C -0.395 175.452 175.900 -0.089 0.000 1.188 190 Y CA 0.173 58.150 58.100 -0.204 0.000 1.269 190 Y CB -0.390 38.021 38.460 -0.082 0.000 1.094 190 Y HN 0.243 nan 8.280 nan 0.000 0.518 191 H N -3.788 115.223 119.070 -0.098 0.000 2.776 191 H HA -0.287 4.269 4.556 -0.000 0.000 0.300 191 H C 1.294 176.559 175.328 -0.105 0.000 1.161 191 H CA 0.710 56.711 56.048 -0.079 0.000 1.147 191 H CB -2.212 27.498 29.762 -0.086 0.000 1.366 191 H HN 0.431 nan 8.280 nan 0.000 0.397 192 F N 0.379 120.176 119.950 -0.255 0.000 2.065 192 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 192 F C 1.892 177.495 175.800 -0.328 0.000 1.112 192 F CA 1.975 59.754 58.000 -0.369 0.000 1.212 192 F CB -0.336 38.220 39.000 -0.740 0.000 0.975 192 F HN 0.178 nan 8.300 nan 0.000 0.476 193 F N 0.264 120.399 119.950 0.308 0.000 2.407 193 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 193 F C 2.431 178.234 175.800 0.004 0.000 1.097 193 F CA 1.261 59.399 58.000 0.231 0.000 1.422 193 F CB -0.999 38.151 39.000 0.249 0.000 1.067 193 F HN 0.130 nan 8.300 nan 0.000 0.539 194 E N 0.742 120.993 120.200 0.087 0.000 2.086 194 E HA -0.111 4.239 4.350 0.000 0.000 0.190 194 E C 1.909 178.402 176.600 -0.178 0.000 0.975 194 E CA 0.733 57.122 56.400 -0.019 0.000 0.813 194 E CB 0.100 29.823 29.700 0.039 0.000 0.768 194 E HN 0.312 nan 8.360 nan 0.000 0.457 195 K N -0.535 119.638 120.400 -0.379 0.000 2.243 195 K HA -0.036 4.284 4.320 0.000 0.000 0.201 195 K C -0.015 175.993 176.600 -0.986 0.000 1.051 195 K CA 0.619 56.462 56.287 -0.740 0.000 0.970 195 K CB 0.330 32.202 32.500 -1.047 0.000 0.755 195 K HN 0.207 nan 8.250 nan 0.000 0.465 196 Y N 0.698 120.832 120.300 -0.276 0.000 2.562 196 Y HA 0.190 4.740 4.550 0.000 0.000 0.363 196 Y C -1.923 173.944 175.900 -0.054 0.000 0.991 196 Y CA -1.961 55.982 58.100 -0.262 0.000 1.121 196 Y CB 0.883 38.984 38.460 -0.598 0.000 1.159 196 Y HN -0.008 nan 8.280 nan 0.000 0.651 197 P HA -0.113 nan 4.420 nan 0.000 0.226 197 P C 0.308 177.781 177.300 0.287 0.000 1.153 197 P CA 1.278 64.492 63.100 0.189 0.000 0.777 197 P CB 0.556 32.282 31.700 0.042 0.000 0.794 198 N N -0.133 118.684 118.700 0.194 0.000 2.424 198 N HA 0.081 4.821 4.740 0.000 0.000 0.178 198 N C 1.031 176.631 175.510 0.150 0.000 1.060 198 N CA 0.185 53.332 53.050 0.161 0.000 0.901 198 N CB 0.206 38.755 38.487 0.104 0.000 0.979 198 N HN 0.290 nan 8.380 nan 0.000 0.451 199 I N 1.557 122.241 120.570 0.189 0.000 2.575 199 I HA 0.018 4.188 4.170 0.000 0.000 0.285 199 I C 0.280 176.481 176.117 0.139 0.000 1.085 199 I CA 0.074 61.474 61.300 0.165 0.000 1.403 199 I CB 0.579 38.722 38.000 0.239 0.000 1.409 199 I HN -0.310 nan 8.210 nan 0.000 0.557 200 K N 5.497 125.907 120.400 0.017 0.000 2.354 200 K HA 0.400 4.720 4.320 0.000 0.000 0.257 200 K C -1.086 175.441 176.600 -0.122 0.000 1.062 200 K CA -0.460 55.756 56.287 -0.118 0.000 0.971 200 K CB 1.309 33.609 32.500 -0.333 0.000 1.305 200 K HN 0.307 nan 8.250 nan 0.000 0.449 201 V N 5.210 125.124 119.914 -0.000 0.000 2.432 201 V HA 0.242 4.362 4.120 0.000 0.000 0.271 201 V C 0.261 176.270 176.094 -0.141 0.000 1.046 201 V CA -0.493 61.802 62.300 -0.008 0.000 0.945 201 V CB 0.568 32.506 31.823 0.191 0.000 0.992 201 V HN 0.626 nan 8.190 nan 0.000 0.471 202 I N 6.289 126.735 120.570 -0.207 0.000 2.312 202 I HA 0.406 4.576 4.170 0.000 0.000 0.290 202 I C -0.195 175.776 176.117 -0.243 0.000 1.008 202 I CA -0.208 60.939 61.300 -0.255 0.000 1.226 202 I CB 1.201 39.044 38.000 -0.262 0.000 1.371 202 I HN 0.438 nan 8.210 nan 0.000 0.468 203 I N 9.158 129.547 120.570 -0.301 0.000 2.304 203 I HA 0.283 4.453 4.170 0.000 0.000 0.291 203 I C -1.860 174.194 176.117 -0.105 0.000 1.018 203 I CA -1.858 59.323 61.300 -0.199 0.000 1.260 203 I CB 1.255 39.128 38.000 -0.212 0.000 1.390 203 I HN 0.297 nan 8.210 nan 0.000 0.475 204 P HA 0.025 nan 4.420 nan 0.000 0.275 204 P C -0.597 176.573 177.300 -0.216 0.000 1.270 204 P CA -0.024 62.919 63.100 -0.261 0.000 0.791 204 P CB 0.165 31.577 31.700 -0.480 0.000 1.089 205 H N -0.451 118.592 119.070 -0.046 0.000 2.415 205 H HA -0.091 4.465 4.556 0.000 0.000 0.323 205 H C 0.935 176.167 175.328 -0.161 0.000 1.035 205 H CA 0.481 56.481 56.048 -0.080 0.000 1.098 205 H CB -2.459 27.279 29.762 -0.040 0.000 1.575 205 H HN 0.653 nan 8.280 nan 0.000 0.387 206 A N -0.296 122.510 122.820 -0.023 0.000 2.771 206 A HA -0.105 4.215 4.320 0.000 0.000 0.294 206 A C 2.134 179.566 177.584 -0.253 0.000 1.500 206 A CA 1.711 53.682 52.037 -0.110 0.000 0.829 206 A CB -1.818 17.130 19.000 -0.086 0.000 0.998 206 A HN 2.353 nan 8.150 nan 0.000 0.526 207 G N -3.218 105.502 108.800 -0.133 0.000 2.136 207 G HA2 0.267 4.227 3.960 0.000 0.000 0.242 207 G HA3 0.267 4.227 3.960 0.000 0.000 0.242 207 G C 0.960 175.640 174.900 -0.367 0.000 0.989 207 G CA 1.048 46.039 45.100 -0.182 0.000 0.682 207 G HN 2.808 nan 8.290 nan 0.000 0.522 208 A N -0.866 121.560 122.820 -0.658 0.000 5.251 208 A HA -0.284 4.036 4.320 0.000 0.000 0.334 208 A C 1.294 178.541 177.584 -0.562 0.000 1.764 208 A CA 2.503 53.799 52.037 -1.235 0.000 0.708 208 A CB -1.303 17.082 19.000 -1.025 0.000 1.420 208 A HN 1.288 nan 8.150 nan 0.000 0.394 209 F N 0.646 120.472 119.950 -0.207 0.000 2.693 209 F HA 0.281 4.808 4.527 0.000 0.000 0.303 209 F C 1.811 177.568 175.800 -0.071 0.000 1.097 209 F CA 0.185 58.154 58.000 -0.051 0.000 1.330 209 F CB -0.002 39.023 39.000 0.041 0.000 1.067 209 F HN 0.301 nan 8.300 nan 0.000 0.565 210 L N 0.028 121.251 121.223 0.001 0.000 2.079 210 L HA -0.179 4.161 4.340 0.000 0.000 0.210 210 L C 2.683 179.522 176.870 -0.052 0.000 1.081 210 L CA 1.478 56.276 54.840 -0.069 0.000 0.752 210 L CB -1.244 40.642 42.059 -0.289 0.000 0.896 210 L HN 0.285 nan 8.230 nan 0.000 0.433 211 G N -0.227 108.531 108.800 -0.071 0.000 2.527 211 G HA2 -0.159 3.802 3.960 0.000 0.000 0.219 211 G HA3 -0.159 3.802 3.960 0.000 0.000 0.219 211 G C 1.506 176.409 174.900 0.006 0.000 1.117 211 G CA 0.611 45.679 45.100 -0.053 0.000 0.759 211 G HN 0.383 nan 8.290 nan 0.000 0.556 212 I N -0.187 120.405 120.570 0.036 0.000 3.718 212 I HA 0.023 4.193 4.170 0.000 0.000 0.297 212 I C 2.514 178.650 176.117 0.031 0.000 1.220 212 I CA 0.354 61.672 61.300 0.029 0.000 1.381 212 I CB 0.401 38.406 38.000 0.009 0.000 1.238 212 I HN 0.083 nan 8.210 nan 0.000 0.448 213 V N -1.961 117.985 119.914 0.052 0.000 2.719 213 V HA -0.089 4.031 4.120 0.000 0.000 0.252 213 V C 1.809 177.933 176.094 0.050 0.000 1.065 213 V CA 1.292 63.625 62.300 0.055 0.000 1.086 213 V CB -0.716 31.164 31.823 0.094 0.000 0.700 213 V HN 0.191 nan 8.190 nan 0.000 0.467 214 D N 1.572 121.995 120.400 0.038 0.000 2.127 214 D HA -0.219 4.421 4.640 0.000 0.000 0.190 214 D C 1.912 178.192 176.300 -0.033 0.000 1.000 214 D CA 2.152 56.139 54.000 -0.022 0.000 0.839 214 D CB -0.510 40.242 40.800 -0.080 0.000 0.955 214 D HN 0.475 nan 8.370 nan 0.000 0.446 215 D N -0.227 120.207 120.400 0.057 0.000 2.182 215 D HA -0.144 4.496 4.640 0.000 0.000 0.201 215 D C 2.034 178.381 176.300 0.078 0.000 0.986 215 D CA 0.572 54.650 54.000 0.131 0.000 0.847 215 D CB -0.119 40.759 40.800 0.131 0.000 0.942 215 D HN 0.228 nan 8.370 nan 0.000 0.467 216 R N 0.575 121.102 120.500 0.044 0.000 2.119 216 R HA 0.013 4.353 4.340 0.000 0.000 0.222 216 R C 2.281 178.595 176.300 0.023 0.000 1.088 216 R CA 0.587 56.703 56.100 0.027 0.000 0.984 216 R CB 0.063 30.370 30.300 0.011 0.000 0.884 216 R HN 0.292 nan 8.270 nan 0.000 0.447 217 I N -3.385 117.202 120.570 0.028 0.000 3.941 217 I HA 0.336 4.506 4.170 0.000 0.000 0.321 217 I C 1.905 178.047 176.117 0.041 0.000 1.284 217 I CA 0.427 61.753 61.300 0.043 0.000 1.226 217 I CB 0.097 38.137 38.000 0.068 0.000 1.045 217 I HN -0.053 nan 8.210 nan 0.000 0.420 218 A N 1.672 124.491 122.820 -0.002 0.000 1.915 218 A HA -0.338 3.982 4.320 0.000 0.000 0.220 218 A C 2.393 179.991 177.584 0.023 0.000 1.198 218 A CA 2.651 54.666 52.037 -0.036 0.000 0.647 218 A CB -0.941 18.073 19.000 0.023 0.000 0.825 218 A HN 0.660 nan 8.150 nan 0.000 0.456 219 Q N -2.458 117.373 119.800 0.051 0.000 2.020 219 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 219 Q C 2.077 178.087 176.000 0.015 0.000 0.982 219 Q CA 1.977 57.805 55.803 0.042 0.000 0.838 219 Q CB -0.331 28.438 28.738 0.051 0.000 0.899 219 Q HN 0.807 nan 8.270 nan 0.000 0.423 220 Y N 0.386 120.621 120.300 -0.108 0.000 2.128 220 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 220 Y C 2.037 177.760 175.900 -0.294 0.000 1.154 220 Y CA 1.612 59.594 58.100 -0.196 0.000 1.149 220 Y CB -0.484 37.845 38.460 -0.219 0.000 0.976 220 Y HN 0.171 nan 8.280 nan 0.000 0.505 221 A N -0.384 122.341 122.820 -0.159 0.000 1.933 221 A HA -0.258 4.062 4.320 0.000 0.000 0.218 221 A C 2.118 179.627 177.584 -0.125 0.000 1.175 221 A CA 1.924 53.858 52.037 -0.172 0.000 0.628 221 A CB -0.753 18.277 19.000 0.050 0.000 0.814 221 A HN 0.557 nan 8.150 nan 0.000 0.444 222 Q N 0.066 119.812 119.800 -0.090 0.000 2.083 222 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 222 Q C 2.004 177.952 176.000 -0.087 0.000 0.969 222 Q CA 2.248 58.023 55.803 -0.047 0.000 0.838 222 Q CB -0.210 28.525 28.738 -0.005 0.000 0.900 222 Q HN 0.601 nan 8.270 nan 0.000 0.436 223 K N -1.234 119.073 120.400 -0.156 0.000 2.044 223 K HA 0.016 4.336 4.320 0.000 0.000 0.204 223 K C 1.637 178.087 176.600 -0.251 0.000 1.049 223 K CA 1.534 57.718 56.287 -0.172 0.000 0.945 223 K CB -0.222 32.184 32.500 -0.158 0.000 0.724 223 K HN 0.111 nan 8.250 nan 0.000 0.440 224 V N -0.100 119.514 119.914 -0.499 0.000 2.685 224 V HA -0.033 4.087 4.120 0.000 0.000 0.244 224 V C 1.464 177.393 176.094 -0.274 0.000 1.054 224 V CA 0.906 62.873 62.300 -0.556 0.000 1.076 224 V CB -0.447 30.661 31.823 -1.191 0.000 0.725 224 V HN 0.216 nan 8.190 nan 0.000 0.467 225 Y N -0.162 119.971 120.300 -0.279 0.000 2.500 225 Y HA 0.283 4.833 4.550 0.000 0.000 0.270 225 Y C 1.358 177.236 175.900 -0.037 0.000 1.134 225 Y CA -0.977 57.006 58.100 -0.195 0.000 1.293 225 Y CB -0.738 37.557 38.460 -0.275 0.000 1.063 225 Y HN 0.361 nan 8.280 nan 0.000 0.534 226 Q N -0.074 119.775 119.800 0.081 0.000 2.468 226 Q HA -0.139 4.201 4.340 0.000 0.000 0.289 226 Q C -1.136 174.925 176.000 0.103 0.000 1.299 226 Q CA 0.334 56.184 55.803 0.078 0.000 0.838 226 Q CB -1.871 26.925 28.738 0.096 0.000 1.195 226 Q HN 0.112 nan 8.270 nan 0.000 0.456 227 V N -0.009 119.956 119.914 0.084 0.000 2.789 227 V HA 0.347 4.467 4.120 0.000 0.000 0.311 227 V C -0.183 175.941 176.094 0.049 0.000 1.073 227 V CA -0.791 61.556 62.300 0.078 0.000 0.921 227 V CB 2.126 33.995 31.823 0.077 0.000 1.009 227 V HN 0.163 nan 8.190 nan 0.000 0.426 228 D N 2.685 123.114 120.400 0.048 0.000 2.443 228 D HA 0.178 4.818 4.640 0.000 0.000 0.221 228 D C 0.832 177.131 176.300 -0.002 0.000 1.097 228 D CA -0.010 54.018 54.000 0.046 0.000 0.865 228 D CB 1.908 42.759 40.800 0.085 0.000 1.034 228 D HN 0.315 nan 8.370 nan 0.000 0.511 229 V N 5.579 125.434 119.914 -0.099 0.000 2.380 229 V HA -0.311 3.809 4.120 0.000 0.000 0.251 229 V C 1.243 177.217 176.094 -0.199 0.000 1.063 229 V CA 1.802 64.010 62.300 -0.154 0.000 1.055 229 V CB -0.572 31.103 31.823 -0.247 0.000 0.657 229 V HN 0.563 nan 8.190 nan 0.000 0.455 230 Y N 0.507 120.800 120.300 -0.012 0.000 2.224 230 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 230 Y C 2.536 178.309 175.900 -0.213 0.000 1.146 230 Y CA 1.635 59.656 58.100 -0.130 0.000 1.182 230 Y CB -0.719 37.671 38.460 -0.117 0.000 0.983 230 Y HN 0.344 nan 8.280 nan 0.000 0.524 231 D N -0.129 120.309 120.400 0.064 0.000 2.117 231 D HA -0.088 4.552 4.640 0.000 0.000 0.198 231 D C 1.170 177.514 176.300 0.073 0.000 0.982 231 D CA 0.726 54.778 54.000 0.087 0.000 0.828 231 D CB -0.444 40.414 40.800 0.096 0.000 0.967 231 D HN 0.025 nan 8.370 nan 0.000 0.464 235 H N 2.040 121.196 119.070 0.143 0.000 2.403 235 H HA 0.066 4.622 4.556 0.000 0.000 0.298 235 H C 0.991 176.342 175.328 0.037 0.000 1.059 235 H CA 1.406 57.520 56.048 0.109 0.000 1.363 235 H CB 0.252 30.041 29.762 0.046 0.000 1.410 235 H HN 0.144 nan 8.280 nan 0.000 0.528 236 V N -1.877 117.933 119.914 -0.173 0.000 3.295 236 V HA 0.299 4.419 4.120 0.000 0.000 0.308 236 V C -0.353 175.424 176.094 -0.528 0.000 1.068 236 V CA -0.940 61.147 62.300 -0.355 0.000 1.062 236 V CB 0.964 32.534 31.823 -0.422 0.000 1.162 236 V HN 0.106 nan 8.190 nan 0.000 0.456 237 Y N -0.051 119.831 120.300 -0.697 0.000 2.602 237 Y HA 0.835 5.385 4.550 0.000 0.000 0.330 237 Y C -0.444 174.916 175.900 -0.900 0.000 1.114 237 Y CA -1.078 56.654 58.100 -0.614 0.000 1.182 237 Y CB 1.883 40.040 38.460 -0.505 0.000 1.305 237 Y HN 0.623 nan 8.280 nan 0.000 0.502 238 F N 0.154 120.109 119.950 0.008 0.000 2.591 238 F HA 0.326 4.853 4.527 0.000 0.000 0.309 238 F C -0.753 175.008 175.800 -0.064 0.000 1.098 238 F CA -1.315 56.645 58.000 -0.066 0.000 0.937 238 F CB 1.611 40.558 39.000 -0.088 0.000 1.250 238 F HN 0.457 nan 8.300 nan 0.000 0.447 239 D N 0.067 120.520 120.400 0.088 0.000 2.332 239 D HA 0.499 5.139 4.640 0.000 0.000 0.252 239 D C -0.207 176.112 176.300 0.032 0.000 1.050 239 D CA -0.671 53.353 54.000 0.040 0.000 0.970 239 D CB 1.801 42.617 40.800 0.025 0.000 1.141 239 D HN 0.346 nan 8.370 nan 0.000 0.485 240 V N -2.305 117.614 119.914 0.008 0.000 2.804 240 V HA 0.720 4.840 4.120 0.000 0.000 0.360 240 V C 0.421 176.511 176.094 -0.007 0.000 1.282 240 V CA -0.567 61.741 62.300 0.013 0.000 1.274 240 V CB -0.530 31.317 31.823 0.040 0.000 1.415 240 V HN 0.749 nan 8.190 nan 0.000 0.610 241 A N 0.680 123.451 122.820 -0.082 0.000 2.351 241 A HA 0.864 5.184 4.320 0.000 0.000 0.257 241 A C 1.013 178.667 177.584 0.117 0.000 1.087 241 A CA 0.692 52.674 52.037 -0.092 0.000 0.798 241 A CB 0.086 18.852 19.000 -0.391 0.000 1.033 241 A HN 2.298 nan 8.150 nan 0.000 0.488 242 G N -0.882 107.991 108.800 0.121 0.000 2.549 242 G HA2 0.400 4.360 3.960 0.000 0.000 0.404 242 G HA3 0.400 4.360 3.960 0.000 0.000 0.404 242 G C 0.202 175.179 174.900 0.128 0.000 1.292 242 G CA -0.200 44.990 45.100 0.150 0.000 0.935 242 G HN 2.180 nan 8.290 nan 0.000 0.512 243 A N 0.175 123.063 122.820 0.114 0.000 3.063 243 A HA 0.559 4.879 4.320 0.000 0.000 0.263 243 A C 1.840 179.492 177.584 0.114 0.000 1.736 243 A CA 1.062 53.160 52.037 0.101 0.000 1.408 243 A CB -0.776 18.267 19.000 0.072 0.000 1.108 243 A HN 2.288 nan 8.150 nan 0.000 0.621 244 V N -0.812 119.168 119.914 0.110 0.000 3.217 244 V HA 0.186 4.306 4.120 0.000 0.000 0.264 244 V C 0.551 176.685 176.094 0.067 0.000 1.135 244 V CA 0.818 63.172 62.300 0.089 0.000 1.142 244 V CB -1.069 30.795 31.823 0.068 0.000 0.754 244 V HN 0.482 nan 8.190 nan 0.000 0.484 245 L N 1.002 122.268 121.223 0.072 0.000 2.334 245 L HA 0.532 4.872 4.340 0.000 0.000 0.273 245 L C -1.438 175.468 176.870 0.060 0.000 1.013 245 L CA -1.493 53.383 54.840 0.059 0.000 0.816 245 L CB 2.173 44.270 42.059 0.063 0.000 1.278 245 L HN -0.009 nan 8.230 nan 0.000 0.431 246 P HA 0.244 nan 4.420 nan 0.000 0.268 246 P C 0.608 177.927 177.300 0.032 0.000 1.329 246 P CA 0.115 63.239 63.100 0.039 0.000 0.899 246 P CB 0.673 32.394 31.700 0.036 0.000 1.378 247 R N -0.622 119.902 120.500 0.039 0.000 2.140 247 R HA 0.152 4.492 4.340 0.000 0.000 0.200 247 R C 2.437 178.756 176.300 0.031 0.000 1.069 247 R CA 0.281 56.401 56.100 0.034 0.000 1.088 247 R CB -0.329 29.996 30.300 0.042 0.000 1.012 247 R HN 0.060 nan 8.270 nan 0.000 0.500 248 Q N 0.889 120.718 119.800 0.048 0.000 2.002 248 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 248 Q C 2.003 177.993 176.000 -0.017 0.000 0.988 248 Q CA 1.625 57.451 55.803 0.038 0.000 0.843 248 Q CB -0.024 28.765 28.738 0.084 0.000 0.908 248 Q HN 0.119 nan 8.270 nan 0.000 0.420 249 L N 0.897 122.112 121.223 -0.014 0.000 2.017 249 L HA -0.080 4.260 4.340 0.000 0.000 0.208 249 L C -0.977 175.861 176.870 -0.053 0.000 1.073 249 L CA 1.870 56.682 54.840 -0.046 0.000 0.745 249 L CB -1.380 40.665 42.059 -0.024 0.000 0.894 249 L HN 0.113 nan 8.230 nan 0.000 0.432 250 P HA -0.128 nan 4.420 nan 0.000 0.216 250 P C 1.575 178.853 177.300 -0.036 0.000 1.153 250 P CA 1.952 65.036 63.100 -0.026 0.000 0.858 250 P CB -0.140 31.555 31.700 -0.010 0.000 0.789 251 T N -0.244 114.288 114.554 -0.037 0.000 2.821 251 T HA -0.067 4.283 4.350 0.000 0.000 0.267 251 T C 0.999 175.650 174.700 -0.080 0.000 1.046 251 T CA 0.398 62.473 62.100 -0.042 0.000 1.139 251 T CB -0.732 68.120 68.868 -0.027 0.000 0.871 251 T HN -0.039 nan 8.240 nan 0.000 0.454 255 L N 1.094 122.314 121.223 -0.005 0.000 2.694 255 L HA 0.715 5.055 4.340 0.000 0.000 0.228 255 L C 1.249 178.148 176.870 0.049 0.000 1.048 255 L CA 0.562 55.404 54.840 0.003 0.000 0.887 255 L CB 0.111 42.145 42.059 -0.042 0.000 1.265 255 L HN 0.430 nan 8.230 nan 0.000 0.492 256 A N 0.122 122.958 122.820 0.027 0.000 2.286 256 A HA 0.360 4.680 4.320 0.000 0.000 0.286 256 A C -0.262 177.410 177.584 0.148 0.000 1.097 256 A CA -0.140 51.984 52.037 0.144 0.000 0.821 256 A CB 0.498 19.521 19.000 0.038 0.000 1.076 256 A HN 0.205 nan 8.150 nan 0.000 0.490 257 Q N 0.460 120.313 119.800 0.089 0.000 2.288 257 Q HA 0.223 4.563 4.340 0.000 0.000 0.254 257 Q C -1.724 174.204 176.000 -0.120 0.000 0.932 257 Q CA -1.846 53.868 55.803 -0.148 0.000 0.902 257 Q CB 0.988 29.423 28.738 -0.505 0.000 1.203 257 Q HN 0.438 nan 8.270 nan 0.000 0.415 258 P HA -0.179 nan 4.420 nan 0.000 0.218 258 P C -0.143 177.140 177.300 -0.029 0.000 1.148 258 P CA 1.267 64.336 63.100 -0.052 0.000 0.822 258 P CB 0.365 32.034 31.700 -0.051 0.000 0.784 259 E N -2.289 117.864 120.200 -0.078 0.000 2.481 259 E HA -0.078 4.272 4.350 0.000 0.000 0.195 259 E C 0.972 177.655 176.600 0.138 0.000 1.047 259 E CA 0.599 57.010 56.400 0.017 0.000 0.867 259 E CB -0.874 28.828 29.700 0.003 0.000 0.858 259 E HN 0.551 nan 8.360 nan 0.000 0.513 260 H N -0.417 118.564 119.070 -0.147 0.000 2.520 260 H HA 0.249 4.805 4.556 0.000 0.000 0.284 260 H C -0.263 175.060 175.328 -0.008 0.000 1.037 260 H CA -0.421 55.443 56.048 -0.306 0.000 1.168 260 H CB 0.395 29.742 29.762 -0.691 0.000 1.497 260 H HN -0.007 nan 8.280 nan 0.000 0.547 261 L N 2.344 123.664 121.223 0.161 0.000 2.264 261 L HA 0.353 4.693 4.340 0.000 0.000 0.289 261 L C -0.696 176.249 176.870 0.124 0.000 1.044 261 L CA -0.410 54.519 54.840 0.148 0.000 0.807 261 L CB 1.562 43.674 42.059 0.088 0.000 1.192 261 L HN 0.069 nan 8.230 nan 0.000 0.425 262 L N 3.181 124.468 121.223 0.107 0.000 2.346 262 L HA 0.432 4.772 4.340 0.000 0.000 0.276 262 L C -0.490 176.485 176.870 0.174 0.000 1.006 262 L CA -0.875 54.028 54.840 0.106 0.000 0.817 262 L CB 1.702 43.718 42.059 -0.072 0.000 1.272 262 L HN 0.374 nan 8.230 nan 0.000 0.421 263 Y N 1.590 121.983 120.300 0.155 0.000 2.397 263 Y HA 0.550 5.100 4.550 0.000 0.000 0.335 263 Y C 0.324 176.361 175.900 0.230 0.000 1.213 263 Y CA -0.146 58.063 58.100 0.182 0.000 1.391 263 Y CB 1.278 39.925 38.460 0.312 0.000 1.293 263 Y HN 0.554 nan 8.280 nan 0.000 0.557 264 G N 1.959 110.237 108.800 -0.870 0.000 2.759 264 G HA2 0.388 4.348 3.960 0.000 0.000 0.297 264 G HA3 0.388 4.348 3.960 0.000 0.000 0.297 264 G C -0.580 173.847 174.900 -0.788 0.000 1.434 264 G CA -0.257 44.460 45.100 -0.639 0.000 0.980 264 G HN 0.874 nan 8.290 nan 0.000 0.531 265 S N 0.271 115.710 115.700 -0.435 0.000 2.527 265 S HA 0.160 4.630 4.470 0.000 0.000 0.227 265 S C 0.905 175.436 174.600 -0.115 0.000 1.059 265 S CA 1.255 59.374 58.200 -0.135 0.000 0.919 265 S CB 0.214 63.508 63.200 0.157 0.000 0.805 265 S HN 0.827 nan 8.310 nan 0.000 0.500 266 D N 1.141 121.435 120.400 -0.178 0.000 2.981 266 D HA -0.139 4.501 4.640 0.000 0.000 0.223 266 D C -0.026 176.327 176.300 0.088 0.000 1.151 266 D CA 0.944 54.882 54.000 -0.103 0.000 0.827 266 D CB -2.109 38.593 40.800 -0.164 0.000 1.101 266 D HN 0.842 nan 8.370 nan 0.000 0.426 267 I N -2.881 117.681 120.570 -0.014 0.000 2.662 267 I HA 0.441 4.611 4.170 0.000 0.000 0.291 267 I C -1.401 174.804 176.117 0.147 0.000 1.046 267 I CA -1.438 59.844 61.300 -0.029 0.000 1.361 267 I CB 1.123 38.912 38.000 -0.352 0.000 1.429 267 I HN -0.254 nan 8.210 nan 0.000 0.558 268 P HA 0.077 nan 4.420 nan 0.000 0.268 268 P C 0.741 178.070 177.300 0.049 0.000 1.329 268 P CA 0.397 63.527 63.100 0.050 0.000 0.899 268 P CB 0.015 31.769 31.700 0.090 0.000 1.378 269 Y N 0.643 121.078 120.300 0.224 0.000 2.293 269 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 269 Y C 1.297 177.405 175.900 0.346 0.000 1.137 269 Y CA 1.130 59.404 58.100 0.290 0.000 1.202 269 Y CB -0.989 37.580 38.460 0.182 0.000 0.990 269 Y HN -0.116 nan 8.280 nan 0.000 0.537 270 T N 2.915 117.673 114.554 0.341 0.000 2.743 270 T HA 0.231 4.581 4.350 0.000 0.000 0.293 270 T C -2.474 172.340 174.700 0.189 0.000 0.945 270 T CA -1.550 60.716 62.100 0.278 0.000 1.030 270 T CB 1.108 70.075 68.868 0.165 0.000 0.912 270 T HN -0.196 nan 8.240 nan 0.000 0.483 271 P HA 0.010 nan 4.420 nan 0.000 0.263 271 P C 0.752 178.095 177.300 0.072 0.000 1.175 271 P CA -0.196 62.973 63.100 0.115 0.000 0.761 271 P CB 0.441 32.206 31.700 0.108 0.000 0.794 272 L N 2.749 123.989 121.223 0.029 0.000 2.043 272 L HA -0.225 4.115 4.340 0.000 0.000 0.212 272 L C 1.907 178.887 176.870 0.184 0.000 1.075 272 L CA 1.994 56.843 54.840 0.014 0.000 0.752 272 L CB -0.966 41.134 42.059 0.068 0.000 0.891 272 L HN 0.446 nan 8.230 nan 0.000 0.432 273 D N -0.846 119.645 120.400 0.151 0.000 2.117 273 D HA -0.139 4.501 4.640 0.000 0.000 0.197 273 D C 2.104 178.497 176.300 0.155 0.000 0.987 273 D CA 1.531 55.623 54.000 0.152 0.000 0.829 273 D CB -0.231 40.629 40.800 0.100 0.000 0.961 273 D HN 0.430 nan 8.370 nan 0.000 0.460 274 G N 0.120 109.003 108.800 0.137 0.000 2.422 274 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 274 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 274 G C 1.737 176.743 174.900 0.178 0.000 1.146 274 G CA 1.015 46.199 45.100 0.141 0.000 0.769 274 G HN 0.265 nan 8.290 nan 0.000 0.547 275 S N -0.141 115.676 115.700 0.194 0.000 2.383 275 S HA -0.091 4.379 4.470 0.000 0.000 0.227 275 S C 2.361 177.194 174.600 0.388 0.000 1.026 275 S CA 1.468 59.820 58.200 0.252 0.000 0.981 275 S CB -0.245 63.041 63.200 0.142 0.000 0.818 275 S HN 0.475 nan 8.310 nan 0.000 0.472 276 R N 0.519 121.263 120.500 0.406 0.000 2.081 276 R HA -0.082 4.258 4.340 0.000 0.000 0.235 276 R C 2.544 179.001 176.300 0.262 0.000 1.131 276 R CA 1.793 58.100 56.100 0.345 0.000 0.960 276 R CB -0.425 30.037 30.300 0.270 0.000 0.856 276 R HN 0.521 nan 8.270 nan 0.000 0.436 277 Q N 0.340 120.265 119.800 0.208 0.000 2.084 277 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 277 Q C 2.189 178.327 176.000 0.229 0.000 0.978 277 Q CA 1.511 57.413 55.803 0.165 0.000 0.844 277 Q CB -0.010 28.796 28.738 0.113 0.000 0.898 277 Q HN 0.422 nan 8.270 nan 0.000 0.426 278 L N -0.734 120.632 121.223 0.239 0.000 2.093 278 L HA -0.101 4.239 4.340 0.000 0.000 0.208 278 L C 2.326 179.386 176.870 0.318 0.000 1.085 278 L CA 1.069 56.058 54.840 0.248 0.000 0.755 278 L CB -0.522 41.672 42.059 0.226 0.000 0.904 278 L HN 0.375 nan 8.230 nan 0.000 0.435 279 G N -1.677 107.356 108.800 0.389 0.000 2.448 279 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 279 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 279 G C 1.344 176.457 174.900 0.354 0.000 1.135 279 G CA 0.680 46.052 45.100 0.452 0.000 0.784 279 G HN 0.458 nan 8.290 nan 0.000 0.543 280 H N 0.578 119.764 119.070 0.193 0.000 2.395 280 H HA 0.255 4.811 4.556 0.000 0.000 0.299 280 H C 2.622 178.037 175.328 0.144 0.000 1.070 280 H CA 1.438 57.566 56.048 0.134 0.000 1.356 280 H CB 0.031 29.850 29.762 0.095 0.000 1.401 280 H HN 0.260 nan 8.280 nan 0.000 0.524 281 A N 0.825 123.829 122.820 0.307 0.000 1.877 281 A HA -0.119 4.201 4.320 0.000 0.000 0.216 281 A C 2.416 180.081 177.584 0.135 0.000 1.186 281 A CA 1.477 53.644 52.037 0.216 0.000 0.620 281 A CB -0.925 18.190 19.000 0.193 0.000 0.822 281 A HN 0.496 nan 8.150 nan 0.000 0.443 282 L N -0.891 120.431 121.223 0.165 0.000 2.131 282 L HA -0.206 4.134 4.340 0.000 0.000 0.210 282 L C 2.966 179.898 176.870 0.103 0.000 1.092 282 L CA 0.988 55.879 54.840 0.085 0.000 0.759 282 L CB -0.338 41.734 42.059 0.022 0.000 0.903 282 L HN 0.468 nan 8.230 nan 0.000 0.435 283 A N -0.770 122.170 122.820 0.200 0.000 2.016 283 A HA -0.121 4.199 4.320 0.000 0.000 0.217 283 A C 2.188 179.773 177.584 0.001 0.000 1.162 283 A CA 1.702 53.838 52.037 0.165 0.000 0.662 283 A CB -0.468 18.555 19.000 0.039 0.000 0.812 283 A HN 0.471 nan 8.150 nan 0.000 0.450 284 T N -4.271 110.246 114.554 -0.061 0.000 3.044 284 T HA 0.184 4.534 4.350 0.000 0.000 0.260 284 T C 0.776 175.483 174.700 0.011 0.000 1.019 284 T CA 0.638 62.707 62.100 -0.051 0.000 0.921 284 T CB -0.532 68.278 68.868 -0.096 0.000 1.053 284 T HN 0.235 nan 8.240 nan 0.000 0.533 285 T N 1.346 115.916 114.554 0.027 0.000 2.903 285 T HA 0.109 4.459 4.350 0.000 0.000 0.314 285 T C 0.453 175.166 174.700 0.022 0.000 1.078 285 T CA -0.093 62.026 62.100 0.033 0.000 1.114 285 T CB 0.309 69.197 68.868 0.034 0.000 0.987 285 T HN 0.070 nan 8.240 nan 0.000 0.548 286 D N 2.701 123.115 120.400 0.022 0.000 2.339 286 D HA 0.148 4.788 4.640 0.000 0.000 0.217 286 D C 1.618 177.925 176.300 0.012 0.000 1.050 286 D CA 0.336 54.346 54.000 0.016 0.000 0.856 286 D CB 0.109 40.919 40.800 0.018 0.000 0.922 286 D HN 0.495 nan 8.370 nan 0.000 0.518 287 L N -0.389 120.841 121.223 0.012 0.000 2.558 287 L HA 0.185 4.525 4.340 0.000 0.000 0.225 287 L C 0.392 177.261 176.870 -0.002 0.000 1.128 287 L CA 0.417 55.261 54.840 0.006 0.000 0.868 287 L CB 0.195 42.259 42.059 0.008 0.000 1.006 287 L HN -0.150 nan 8.230 nan 0.000 0.454 288 L N -0.501 120.720 121.223 -0.002 0.000 2.408 288 L HA 0.387 4.727 4.340 0.000 0.000 0.268 288 L C 0.344 177.213 176.870 -0.001 0.000 0.986 288 L CA -0.631 54.204 54.840 -0.009 0.000 0.820 288 L CB 2.138 44.183 42.059 -0.024 0.000 1.303 288 L HN -0.003 nan 8.230 nan 0.000 0.411 289 T N -2.405 112.149 114.554 -0.001 0.000 2.766 289 T HA 0.127 4.477 4.350 0.000 0.000 0.295 289 T C 0.933 175.640 174.700 0.012 0.000 1.024 289 T CA -0.513 61.590 62.100 0.005 0.000 1.018 289 T CB 0.913 69.783 68.868 0.004 0.000 1.002 289 T HN 0.550 nan 8.240 nan 0.000 0.532 290 N N 0.689 119.399 118.700 0.017 0.000 2.166 290 N HA -0.121 4.619 4.740 0.000 0.000 0.186 290 N C 1.694 177.225 175.510 0.036 0.000 1.019 290 N CA 1.377 54.444 53.050 0.028 0.000 0.856 290 N CB -0.147 38.353 38.487 0.022 0.000 0.993 290 N HN 0.677 nan 8.380 nan 0.000 0.426 291 E N 1.323 121.539 120.200 0.027 0.000 2.077 291 E HA -0.151 4.199 4.350 0.000 0.000 0.193 291 E C 2.041 178.663 176.600 0.036 0.000 0.989 291 E CA 1.046 57.465 56.400 0.032 0.000 0.800 291 E CB -0.265 29.449 29.700 0.022 0.000 0.746 291 E HN 0.431 nan 8.360 nan 0.000 0.452 292 Q N 0.572 120.383 119.800 0.019 0.000 2.084 292 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 292 Q C 2.015 178.011 176.000 -0.007 0.000 0.978 292 Q CA 1.245 57.051 55.803 0.005 0.000 0.844 292 Q CB -0.151 28.580 28.738 -0.011 0.000 0.898 292 Q HN 0.208 nan 8.270 nan 0.000 0.426 293 K N 0.456 120.855 120.400 -0.002 0.000 2.097 293 K HA -0.218 4.102 4.320 0.000 0.000 0.206 293 K C 2.151 178.817 176.600 0.109 0.000 1.049 293 K CA 1.280 57.555 56.287 -0.019 0.000 0.933 293 K CB -0.071 32.473 32.500 0.074 0.000 0.717 293 K HN 0.036 nan 8.250 nan 0.000 0.442 294 Q N 1.096 120.978 119.800 0.138 0.000 2.119 294 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 294 Q C 1.857 177.977 176.000 0.201 0.000 0.972 294 Q CA 1.810 57.722 55.803 0.182 0.000 0.847 294 Q CB -0.223 28.585 28.738 0.115 0.000 0.903 294 Q HN 0.296 nan 8.270 nan 0.000 0.433 295 A N 0.110 123.010 122.820 0.133 0.000 1.873 295 A HA -0.091 4.229 4.320 0.000 0.000 0.215 295 A C 2.151 179.821 177.584 0.143 0.000 1.186 295 A CA 1.405 53.522 52.037 0.133 0.000 0.616 295 A CB -0.704 18.346 19.000 0.083 0.000 0.823 295 A HN 0.445 nan 8.150 nan 0.000 0.442 296 I N -1.772 118.841 120.570 0.072 0.000 2.226 296 I HA -0.235 3.935 4.170 0.000 0.000 0.245 296 I C 2.261 178.468 176.117 0.151 0.000 1.100 296 I CA 1.398 62.722 61.300 0.041 0.000 1.374 296 I CB -0.335 37.589 38.000 -0.127 0.000 1.057 296 I HN 0.347 nan 8.210 nan 0.000 0.413 297 F N -1.623 118.421 119.950 0.158 0.000 2.367 297 F HA -0.180 4.347 4.527 0.000 0.000 0.298 297 F C 2.062 178.018 175.800 0.260 0.000 1.094 297 F CA 0.928 59.005 58.000 0.129 0.000 1.409 297 F CB 0.211 39.212 39.000 0.002 0.000 1.064 297 F HN 0.068 nan 8.300 nan 0.000 0.528 298 Y N -0.836 119.645 120.300 0.301 0.000 3.189 298 Y HA -0.001 4.549 4.550 0.000 0.000 0.213 298 Y C 1.688 177.726 175.900 0.229 0.000 1.032 298 Y CA -0.102 58.142 58.100 0.239 0.000 1.482 298 Y CB -0.496 38.053 38.460 0.149 0.000 1.460 298 Y HN -0.272 nan 8.280 nan 0.000 0.398 299 D N 1.045 121.668 120.400 0.373 0.000 2.126 299 D HA -0.219 4.421 4.640 0.000 0.000 0.190 299 D C 1.341 177.749 176.300 0.179 0.000 1.001 299 D CA 1.918 56.080 54.000 0.270 0.000 0.841 299 D CB -0.377 40.563 40.800 0.234 0.000 0.949 299 D HN 0.409 nan 8.370 nan 0.000 0.446 300 N N 0.801 119.600 118.700 0.164 0.000 2.069 300 N HA -0.127 4.613 4.740 0.000 0.000 0.191 300 N C 1.828 177.405 175.510 0.111 0.000 1.031 300 N CA 1.439 54.578 53.050 0.148 0.000 0.852 300 N CB -0.487 38.091 38.487 0.152 0.000 1.018 300 N HN 0.178 nan 8.380 nan 0.000 0.423 301 A N 0.589 123.476 122.820 0.111 0.000 1.877 301 A HA -0.201 4.119 4.320 0.000 0.000 0.216 301 A C 2.118 179.759 177.584 0.095 0.000 1.186 301 A CA 1.880 54.006 52.037 0.148 0.000 0.620 301 A CB -1.047 18.167 19.000 0.357 0.000 0.822 301 A HN 0.464 nan 8.150 nan 0.000 0.443 302 H N -0.289 118.701 119.070 -0.135 0.000 2.352 302 H HA -0.141 4.415 4.556 0.000 0.000 0.299 302 H C 2.218 177.517 175.328 -0.047 0.000 1.097 302 H CA 2.195 58.125 56.048 -0.196 0.000 1.311 302 H CB -0.151 29.373 29.762 -0.397 0.000 1.377 302 H HN 0.463 nan 8.280 nan 0.000 0.504 303 R N -0.410 120.079 120.500 -0.019 0.000 2.073 303 R HA -0.123 4.217 4.340 0.000 0.000 0.234 303 R C 2.246 178.510 176.300 -0.060 0.000 1.134 303 R CA 1.547 57.632 56.100 -0.025 0.000 0.952 303 R CB -0.426 29.925 30.300 0.086 0.000 0.850 303 R HN 0.406 nan 8.270 nan 0.000 0.433 304 L N 1.098 122.304 121.223 -0.029 0.000 2.042 304 L HA -0.140 4.200 4.340 0.000 0.000 0.210 304 L C 2.016 178.842 176.870 -0.074 0.000 1.076 304 L CA 1.662 56.455 54.840 -0.078 0.000 0.749 304 L CB -0.292 41.651 42.059 -0.194 0.000 0.893 304 L HN 0.263 nan 8.230 nan 0.000 0.432 305 L N -1.238 119.953 121.223 -0.053 0.000 2.156 305 L HA -0.124 4.216 4.340 0.000 0.000 0.208 305 L C 2.340 179.132 176.870 -0.128 0.000 1.095 305 L CA 1.416 56.225 54.840 -0.052 0.000 0.770 305 L CB -0.890 41.148 42.059 -0.036 0.000 0.914 305 L HN 0.470 nan 8.230 nan 0.000 0.439 306 T N -3.805 110.616 114.554 -0.220 0.000 3.023 306 T HA -0.024 4.326 4.350 0.000 0.000 0.266 306 T C 0.879 175.518 174.700 -0.101 0.000 1.093 306 T CA 0.005 61.986 62.100 -0.198 0.000 1.129 306 T CB -0.102 68.584 68.868 -0.304 0.000 0.899 306 T HN 0.255 nan 8.240 nan 0.000 0.491 307 E N 0.000 120.153 120.200 -0.079 0.000 2.725 307 E HA 0.000 4.350 4.350 0.000 0.000 0.291 307 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 307 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 307 E HN 0.000 nan 8.360 nan 0.000 0.440