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 1a81_1_I DATA FIRST_RESID 9 DATA SEQUENCE SANHLPFFFG NITREEAEDY LVQGGMSDGL YLLRQSRNYL GGFALSVAHG DATA SEQUENCE RKAHHYTIER ELNGTYAIAG GRTHASPADL CHYHSQESDG LVCLLKKPFN DATA SEQUENCE RPQGVQPKTG PFEDLKENLI REYVKQTWNL QGQALEQAII SQKPQLEKLI DATA SEQUENCE ATTAHEKMPW FHGKISREES EQIVLIGSKT NGKFLIRARD NNGSYALCLL DATA SEQUENCE HEGKVLHYRI DKDKTGKLSI PEGKKFDTLW QLVEHYSYKA DGLLRVLTVP DATA SEQUENCE CQKI 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.686 174.600 0.143 0.000 1.055 9 S CA 0.000 58.280 58.200 0.133 0.000 1.107 9 S CB 0.000 63.278 63.200 0.130 0.000 0.593 10 A N 1.065 123.839 122.820 -0.077 0.000 2.292 10 A HA 0.004 4.323 4.320 -0.000 0.000 0.205 10 A C 1.504 178.828 177.584 -0.434 0.000 1.243 10 A CA 1.365 53.120 52.037 -0.471 0.000 0.783 10 A CB -0.882 17.598 19.000 -0.868 0.000 0.760 10 A HN 0.787 nan 8.150 nan 0.000 0.498 11 N N 0.367 119.079 118.700 0.020 0.000 2.443 11 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 11 N C 1.499 177.056 175.510 0.078 0.000 1.037 11 N CA 1.377 54.535 53.050 0.179 0.000 0.896 11 N CB -0.303 38.318 38.487 0.223 0.000 0.959 11 N HN 0.827 nan 8.380 nan 0.000 0.442 12 H N 0.128 119.180 119.070 -0.029 0.000 2.436 12 H HA 0.068 4.624 4.556 -0.000 0.000 0.294 12 H C 0.366 175.629 175.328 -0.108 0.000 1.048 12 H CA 0.127 56.150 56.048 -0.043 0.000 1.353 12 H CB -0.835 28.905 29.762 -0.037 0.000 1.414 12 H HN 0.147 nan 8.280 nan 0.000 0.536 13 L N 4.453 125.280 121.223 -0.659 0.000 2.638 13 L HA 0.041 4.381 4.340 -0.000 0.000 0.273 13 L C -1.167 175.354 176.870 -0.581 0.000 1.147 13 L CA -1.186 53.212 54.840 -0.738 0.000 0.941 13 L CB 0.079 41.432 42.059 -1.175 0.000 1.251 13 L HN 0.064 nan 8.230 nan 0.000 0.479 14 P HA -0.195 nan 4.420 nan 0.000 0.226 14 P C 0.641 177.843 177.300 -0.164 0.000 1.146 14 P CA 1.274 64.294 63.100 -0.132 0.000 0.773 14 P CB -0.101 31.613 31.700 0.024 0.000 0.772 15 F N -3.600 116.209 119.950 -0.236 0.000 2.684 15 F HA 0.482 5.009 4.527 -0.000 0.000 0.298 15 F C 0.063 175.498 175.800 -0.609 0.000 1.120 15 F CA -1.722 56.018 58.000 -0.432 0.000 1.332 15 F CB -0.733 38.071 39.000 -0.328 0.000 0.986 15 F HN -0.301 nan 8.300 nan 0.000 0.524 16 F N 2.285 121.704 119.950 -0.885 0.000 2.411 16 F HA 0.629 5.156 4.527 -0.000 0.000 0.352 16 F C -1.615 173.836 175.800 -0.581 0.000 1.123 16 F CA -2.649 54.946 58.000 -0.676 0.000 1.044 16 F CB 0.753 39.464 39.000 -0.482 0.000 1.135 16 F HN -0.125 nan 8.300 nan 0.000 0.461 17 F N 5.638 125.054 119.950 -0.890 0.000 2.325 17 F HA 0.483 5.009 4.527 -0.000 0.000 0.369 17 F C 1.119 176.257 175.800 -1.103 0.000 1.095 17 F CA -1.028 56.477 58.000 -0.825 0.000 1.082 17 F CB 0.505 39.172 39.000 -0.554 0.000 1.289 17 F HN 0.719 nan 8.300 nan 0.000 0.462 18 G N 2.366 110.607 108.800 -0.933 0.000 3.854 18 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.734 18 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.734 18 G C 0.493 175.218 174.900 -0.292 0.000 0.872 18 G CA 0.278 45.035 45.100 -0.572 0.000 0.725 18 G HN 0.579 nan 8.290 nan 0.000 1.397 19 N N 0.546 119.167 118.700 -0.131 0.000 2.521 19 N HA 0.337 5.076 4.740 -0.000 0.000 0.236 19 N C -1.037 174.401 175.510 -0.120 0.000 1.067 19 N CA -0.227 52.770 53.050 -0.089 0.000 0.939 19 N CB 0.256 38.707 38.487 -0.059 0.000 1.201 19 N HN 0.186 nan 8.380 nan 0.000 0.511 20 I N 0.932 121.435 120.570 -0.111 0.000 2.797 20 I HA 0.244 4.414 4.170 -0.000 0.000 0.307 20 I C 0.920 176.960 176.117 -0.128 0.000 1.033 20 I CA -0.605 60.634 61.300 -0.101 0.000 1.071 20 I CB 1.944 39.908 38.000 -0.060 0.000 1.255 20 I HN 0.371 nan 8.210 nan 0.000 0.445 21 T N 1.801 116.267 114.554 -0.146 0.000 2.882 21 T HA 0.278 4.628 4.350 -0.000 0.000 0.287 21 T C 1.264 175.894 174.700 -0.116 0.000 1.014 21 T CA -0.263 61.701 62.100 -0.226 0.000 1.049 21 T CB 0.865 69.607 68.868 -0.210 0.000 1.001 21 T HN 0.723 nan 8.240 nan 0.000 0.525 22 R N 1.436 121.842 120.500 -0.157 0.000 2.080 22 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 22 R C 1.885 178.141 176.300 -0.073 0.000 1.137 22 R CA 2.110 58.091 56.100 -0.197 0.000 0.943 22 R CB -0.498 29.586 30.300 -0.361 0.000 0.846 22 R HN 0.856 nan 8.270 nan 0.000 0.431 23 E N 1.196 121.389 120.200 -0.012 0.000 2.005 23 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 23 E C 1.821 178.441 176.600 0.033 0.000 1.010 23 E CA 1.639 58.056 56.400 0.029 0.000 0.825 23 E CB -0.903 28.829 29.700 0.054 0.000 0.769 23 E HN 0.548 nan 8.360 nan 0.000 0.456 24 E N 0.848 121.070 120.200 0.036 0.000 2.315 24 E HA -0.303 4.047 4.350 -0.000 0.000 0.215 24 E C 1.838 178.517 176.600 0.132 0.000 1.069 24 E CA 1.920 58.337 56.400 0.028 0.000 0.859 24 E CB -0.122 29.599 29.700 0.034 0.000 0.743 24 E HN 0.365 nan 8.360 nan 0.000 0.469 25 A N 0.414 123.319 122.820 0.141 0.000 1.861 25 A HA -0.128 4.192 4.320 -0.000 0.000 0.212 25 A C 1.860 179.536 177.584 0.153 0.000 1.199 25 A CA 1.130 53.286 52.037 0.199 0.000 0.613 25 A CB -0.378 18.731 19.000 0.182 0.000 0.846 25 A HN 0.244 nan 8.150 nan 0.000 0.446 26 E N 0.364 120.646 120.200 0.136 0.000 2.169 26 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 26 E C 1.384 177.993 176.600 0.015 0.000 1.016 26 E CA 1.502 57.958 56.400 0.093 0.000 0.817 26 E CB -0.317 29.438 29.700 0.092 0.000 0.736 26 E HN 0.582 nan 8.360 nan 0.000 0.462 27 D N 0.136 120.519 120.400 -0.027 0.000 2.077 27 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 27 D C 1.873 178.077 176.300 -0.160 0.000 0.986 27 D CA 1.062 54.989 54.000 -0.122 0.000 0.829 27 D CB -0.733 39.939 40.800 -0.214 0.000 0.983 27 D HN 0.210 nan 8.370 nan 0.000 0.453 28 Y N 1.315 121.460 120.300 -0.258 0.000 2.132 28 Y HA -0.217 4.333 4.550 -0.000 0.000 0.280 28 Y C 2.566 178.154 175.900 -0.520 0.000 1.193 28 Y CA 1.001 58.817 58.100 -0.473 0.000 1.157 28 Y CB -0.545 37.576 38.460 -0.565 0.000 0.966 28 Y HN -0.004 nan 8.280 nan 0.000 0.511 29 L N -0.816 120.346 121.223 -0.102 0.000 2.093 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 29 L C 2.401 179.277 176.870 0.010 0.000 1.085 29 L CA 1.278 56.091 54.840 -0.045 0.000 0.755 29 L CB -0.893 41.182 42.059 0.028 0.000 0.904 29 L HN 0.254 nan 8.230 nan 0.000 0.435 30 V N -1.932 117.973 119.914 -0.015 0.000 2.307 30 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 30 V C 2.324 178.429 176.094 0.020 0.000 1.045 30 V CA 1.770 64.072 62.300 0.003 0.000 1.024 30 V CB -1.160 30.649 31.823 -0.023 0.000 0.651 30 V HN 0.550 nan 8.190 nan 0.000 0.449 31 Q N 1.797 121.578 119.800 -0.032 0.000 2.368 31 Q HA -0.063 4.277 4.340 -0.000 0.000 0.210 31 Q C 1.982 178.094 176.000 0.187 0.000 0.982 31 Q CA 2.114 57.921 55.803 0.007 0.000 0.884 31 Q CB -0.620 28.054 28.738 -0.106 0.000 0.933 31 Q HN 0.707 nan 8.270 nan 0.000 0.460 32 G N -0.920 107.999 108.800 0.199 0.000 2.492 32 G HA2 0.252 4.212 3.960 -0.000 0.000 0.214 32 G HA3 0.252 4.212 3.960 -0.000 0.000 0.214 32 G C 0.990 176.080 174.900 0.317 0.000 1.147 32 G CA 0.351 45.794 45.100 0.572 0.000 0.809 32 G HN 0.646 nan 8.290 nan 0.000 0.533 33 G N -1.243 107.663 108.800 0.176 0.000 2.613 33 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.199 33 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.199 33 G C 0.820 175.773 174.900 0.088 0.000 0.991 33 G CA 0.270 45.440 45.100 0.116 0.000 0.756 33 G HN 0.282 nan 8.290 nan 0.000 0.515 34 M N 0.916 120.571 119.600 0.092 0.000 2.663 34 M HA -0.189 4.291 4.480 -0.000 0.000 0.173 34 M C 1.098 177.441 176.300 0.071 0.000 0.612 34 M CA 1.069 56.411 55.300 0.069 0.000 0.517 34 M CB -2.835 29.786 32.600 0.035 0.000 1.888 34 M HN 1.502 nan 8.290 nan 0.000 0.602 35 S N 0.796 116.549 115.700 0.087 0.000 2.516 35 S HA 0.229 4.698 4.470 -0.000 0.000 0.282 35 S C 0.308 174.968 174.600 0.101 0.000 1.286 35 S CA -0.589 57.658 58.200 0.079 0.000 1.066 35 S CB 0.715 63.962 63.200 0.079 0.000 0.884 35 S HN 0.321 nan 8.310 nan 0.000 0.491 36 D N 2.972 123.429 120.400 0.094 0.000 2.629 36 D HA 0.240 4.880 4.640 -0.000 0.000 0.228 36 D C 1.495 177.893 176.300 0.164 0.000 1.127 36 D CA 2.168 56.260 54.000 0.154 0.000 0.855 36 D CB 0.195 41.088 40.800 0.155 0.000 1.180 36 D HN 1.132 nan 8.370 nan 0.000 0.484 37 G N 1.775 110.690 108.800 0.193 0.000 2.143 37 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 37 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 37 G C 0.289 175.326 174.900 0.229 0.000 0.981 37 G CA -0.084 45.110 45.100 0.156 0.000 0.665 37 G HN 0.499 nan 8.290 nan 0.000 0.528 38 L N 0.831 122.187 121.223 0.222 0.000 2.305 38 L HA 0.703 5.042 4.340 -0.000 0.000 0.281 38 L C 0.486 177.522 176.870 0.277 0.000 1.085 38 L CA -0.992 53.980 54.840 0.221 0.000 0.813 38 L CB 0.698 42.866 42.059 0.182 0.000 1.157 38 L HN 0.382 nan 8.230 nan 0.000 0.436 39 Y N 3.996 124.338 120.300 0.070 0.000 2.655 39 Y HA 0.762 5.312 4.550 -0.000 0.000 0.336 39 Y C -1.327 174.628 175.900 0.091 0.000 1.154 39 Y CA -1.842 56.292 58.100 0.056 0.000 1.055 39 Y CB 1.209 39.658 38.460 -0.019 0.000 1.295 39 Y HN 0.437 nan 8.280 nan 0.000 0.465 40 L N 0.746 122.049 121.223 0.134 0.000 2.518 40 L HA 0.724 5.064 4.340 -0.000 0.000 0.257 40 L C -2.364 174.662 176.870 0.259 0.000 0.980 40 L CA -1.076 53.833 54.840 0.115 0.000 0.837 40 L CB 2.408 44.549 42.059 0.137 0.000 1.410 40 L HN 0.873 nan 8.230 nan 0.000 0.410 41 L N 2.966 124.369 121.223 0.299 0.000 2.322 41 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 41 L C -0.622 176.495 176.870 0.413 0.000 1.014 41 L CA -0.443 54.618 54.840 0.367 0.000 0.815 41 L CB 1.589 43.871 42.059 0.372 0.000 1.247 41 L HN 1.077 nan 8.230 nan 0.000 0.421 42 R N 3.435 124.200 120.500 0.441 0.000 2.795 42 R HA 0.429 4.769 4.340 -0.000 0.000 0.275 42 R C -0.999 175.629 176.300 0.547 0.000 0.981 42 R CA -0.809 55.527 56.100 0.393 0.000 0.917 42 R CB 1.854 32.254 30.300 0.166 0.000 1.202 42 R HN 0.666 nan 8.270 nan 0.000 0.469 43 Q N 2.592 122.701 119.800 0.515 0.000 2.337 43 Q HA 0.119 4.459 4.340 -0.000 0.000 0.270 43 Q C -0.661 175.365 176.000 0.044 0.000 1.002 43 Q CA -0.203 55.702 55.803 0.170 0.000 0.888 43 Q CB 1.246 30.085 28.738 0.169 0.000 1.222 43 Q HN 0.634 nan 8.270 nan 0.000 0.400 44 S N 2.329 118.011 115.700 -0.030 0.000 2.600 44 S HA 0.182 4.652 4.470 -0.000 0.000 0.265 44 S C 0.387 174.984 174.600 -0.006 0.000 1.325 44 S CA -0.247 57.945 58.200 -0.013 0.000 1.002 44 S CB 0.538 63.745 63.200 0.011 0.000 0.921 44 S HN 0.810 nan 8.310 nan 0.000 0.554 45 R N 0.949 121.423 120.500 -0.044 0.000 2.535 45 R HA 0.241 4.581 4.340 -0.000 0.000 0.323 45 R C 0.290 176.611 176.300 0.035 0.000 0.979 45 R CA 0.011 56.120 56.100 0.016 0.000 1.120 45 R CB 0.202 30.480 30.300 -0.036 0.000 1.306 45 R HN 0.742 nan 8.270 nan 0.000 0.540 46 N N -0.972 117.680 118.700 -0.080 0.000 2.081 46 N HA -0.008 4.731 4.740 -0.000 0.000 0.230 46 N C -1.012 174.575 175.510 0.129 0.000 1.351 46 N CA -0.108 52.873 53.050 -0.115 0.000 0.840 46 N CB 0.693 38.747 38.487 -0.721 0.000 1.189 46 N HN -0.069 nan 8.380 nan 0.000 0.503 47 Y N 1.487 121.764 120.300 -0.038 0.000 2.331 47 Y HA 0.413 4.963 4.550 -0.000 0.000 0.326 47 Y C 0.012 175.911 175.900 -0.002 0.000 1.020 47 Y CA -1.576 56.510 58.100 -0.023 0.000 1.136 47 Y CB 1.232 39.681 38.460 -0.017 0.000 1.157 47 Y HN -0.121 nan 8.280 nan 0.000 0.444 48 L N 2.562 123.858 121.223 0.122 0.000 2.559 48 L HA 0.038 4.377 4.340 -0.000 0.000 0.282 48 L C 1.573 178.476 176.870 0.055 0.000 1.232 48 L CA 1.673 56.540 54.840 0.044 0.000 0.885 48 L CB -0.202 41.840 42.059 -0.029 0.000 1.131 48 L HN 1.011 nan 8.230 nan 0.000 0.498 49 G N 3.210 112.023 108.800 0.020 0.000 2.271 49 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.277 49 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.277 49 G C 0.809 175.723 174.900 0.022 0.000 1.004 49 G CA 0.825 45.930 45.100 0.008 0.000 0.679 49 G HN 1.029 nan 8.290 nan 0.000 0.540 50 G N -1.367 107.479 108.800 0.076 0.000 2.508 50 G HA2 0.666 4.626 3.960 -0.000 0.000 0.278 50 G HA3 0.666 4.626 3.960 -0.000 0.000 0.278 50 G C -0.336 174.580 174.900 0.027 0.000 1.389 50 G CA -0.563 44.668 45.100 0.219 0.000 1.050 50 G HN 0.264 nan 8.290 nan 0.000 0.522 51 F N -1.762 118.190 119.950 0.004 0.000 2.824 51 F HA 0.774 5.301 4.527 -0.000 0.000 0.330 51 F C 0.318 176.145 175.800 0.045 0.000 1.175 51 F CA -0.980 57.021 58.000 0.002 0.000 0.974 51 F CB 1.511 40.454 39.000 -0.095 0.000 1.430 51 F HN 0.665 nan 8.300 nan 0.000 0.507 52 A N 1.119 124.142 122.820 0.337 0.000 2.422 52 A HA 0.738 5.057 4.320 -0.000 0.000 0.302 52 A C -2.122 175.611 177.584 0.249 0.000 1.041 52 A CA -0.608 51.566 52.037 0.229 0.000 0.708 52 A CB 1.772 20.865 19.000 0.156 0.000 1.257 52 A HN 0.775 nan 8.150 nan 0.000 0.414 53 L N 2.043 123.400 121.223 0.224 0.000 2.325 53 L HA 0.681 5.021 4.340 -0.000 0.000 0.281 53 L C -0.870 176.130 176.870 0.217 0.000 1.004 53 L CA -0.202 54.766 54.840 0.215 0.000 0.823 53 L CB 1.739 43.882 42.059 0.138 0.000 1.236 53 L HN 0.677 nan 8.230 nan 0.000 0.415 54 S N 4.234 120.058 115.700 0.207 0.000 2.478 54 S HA 0.735 5.205 4.470 -0.000 0.000 0.312 54 S C -0.651 174.026 174.600 0.129 0.000 1.094 54 S CA -0.547 57.714 58.200 0.102 0.000 1.081 54 S CB 1.775 65.069 63.200 0.156 0.000 1.007 54 S HN 0.511 nan 8.310 nan 0.000 0.475 55 V N 0.166 120.125 119.914 0.076 0.000 2.888 55 V HA 0.941 5.061 4.120 -0.000 0.000 0.309 55 V C -0.309 175.914 176.094 0.215 0.000 1.114 55 V CA -1.394 61.013 62.300 0.178 0.000 0.940 55 V CB 1.415 33.357 31.823 0.199 0.000 1.021 55 V HN 0.884 nan 8.190 nan 0.000 0.426 56 A N 2.172 125.121 122.820 0.216 0.000 2.415 56 A HA 0.658 4.978 4.320 -0.000 0.000 0.309 56 A C -0.376 177.393 177.584 0.309 0.000 1.356 56 A CA 0.100 52.266 52.037 0.214 0.000 0.998 56 A CB -0.793 18.296 19.000 0.148 0.000 1.145 56 A HN 1.372 nan 8.150 nan 0.000 0.545 57 H N 1.446 120.722 119.070 0.343 0.000 2.991 57 H HA 0.473 5.028 4.556 -0.000 0.000 0.304 57 H C 0.499 176.001 175.328 0.289 0.000 1.040 57 H CA 0.284 56.492 56.048 0.267 0.000 1.410 57 H CB 0.711 30.466 29.762 -0.011 0.000 1.529 57 H HN 1.313 nan 8.280 nan 0.000 0.509 58 G N 4.660 113.281 108.800 -0.299 0.000 2.470 58 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.286 58 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.286 58 G C 0.564 175.414 174.900 -0.083 0.000 1.115 58 G CA 0.311 45.258 45.100 -0.256 0.000 1.122 58 G HN 1.105 nan 8.290 nan 0.000 0.522 59 R N -2.533 117.940 120.500 -0.045 0.000 4.004 59 R HA -0.298 4.042 4.340 -0.000 0.000 0.338 59 R C 0.750 177.021 176.300 -0.048 0.000 1.238 59 R CA 2.228 58.309 56.100 -0.030 0.000 1.029 59 R CB -1.445 28.836 30.300 -0.031 0.000 1.451 59 R HN 0.647 nan 8.270 nan 0.000 0.566 60 K N 0.239 120.600 120.400 -0.065 0.000 2.258 60 K HA 0.809 5.129 4.320 -0.000 0.000 0.236 60 K C -0.737 175.654 176.600 -0.349 0.000 1.008 60 K CA -0.246 55.930 56.287 -0.185 0.000 0.869 60 K CB 1.867 34.245 32.500 -0.202 0.000 1.171 60 K HN 0.235 nan 8.250 nan 0.000 0.447 61 A N 1.501 124.016 122.820 -0.509 0.000 2.350 61 A HA 0.544 4.863 4.320 -0.000 0.000 0.324 61 A C -1.469 175.617 177.584 -0.829 0.000 1.118 61 A CA -0.661 51.061 52.037 -0.524 0.000 0.783 61 A CB 0.665 19.491 19.000 -0.290 0.000 1.236 61 A HN 0.761 nan 8.150 nan 0.000 0.457 62 H N 2.179 121.045 119.070 -0.341 0.000 2.609 62 H HA 0.371 4.926 4.556 -0.000 0.000 0.344 62 H C -1.244 173.704 175.328 -0.633 0.000 1.040 62 H CA -0.555 55.250 56.048 -0.404 0.000 1.216 62 H CB 1.276 30.900 29.762 -0.230 0.000 1.529 62 H HN 0.714 nan 8.280 nan 0.000 0.519 63 H N 3.137 122.037 119.070 -0.284 0.000 2.504 63 H HA 0.201 4.757 4.556 -0.000 0.000 0.322 63 H C -0.838 174.249 175.328 -0.402 0.000 1.055 63 H CA -0.303 55.600 56.048 -0.242 0.000 1.231 63 H CB 1.145 30.822 29.762 -0.142 0.000 1.417 63 H HN 0.538 nan 8.280 nan 0.000 0.472 64 Y N 0.647 121.016 120.300 0.115 0.000 2.393 64 Y HA 0.132 4.682 4.550 -0.000 0.000 0.341 64 Y C 0.769 176.705 175.900 0.059 0.000 0.988 64 Y CA -0.678 57.457 58.100 0.059 0.000 1.078 64 Y CB 2.240 40.703 38.460 0.003 0.000 1.203 64 Y HN 0.450 nan 8.280 nan 0.000 0.453 65 T N 5.227 119.930 114.554 0.248 0.000 2.781 65 T HA 0.454 4.804 4.350 -0.000 0.000 0.305 65 T C -0.269 174.560 174.700 0.214 0.000 1.001 65 T CA -0.432 61.773 62.100 0.176 0.000 0.950 65 T CB -0.555 68.361 68.868 0.080 0.000 0.955 65 T HN 0.511 nan 8.240 nan 0.000 0.471 66 I N 6.387 127.077 120.570 0.199 0.000 2.311 66 I HA 0.159 4.328 4.170 -0.000 0.000 0.297 66 I C 0.940 177.215 176.117 0.263 0.000 1.131 66 I CA -0.336 61.066 61.300 0.170 0.000 1.289 66 I CB 0.209 38.262 38.000 0.089 0.000 1.446 66 I HN 0.662 nan 8.210 nan 0.000 0.524 67 E N 5.881 126.233 120.200 0.253 0.000 2.349 67 E HA 0.313 4.663 4.350 -0.000 0.000 0.262 67 E C -0.112 176.645 176.600 0.261 0.000 1.088 67 E CA -0.979 55.564 56.400 0.238 0.000 0.899 67 E CB 0.870 30.624 29.700 0.090 0.000 1.044 67 E HN 0.329 nan 8.360 nan 0.000 0.420 68 R N 1.644 122.292 120.500 0.248 0.000 2.202 68 R HA 0.087 4.427 4.340 -0.000 0.000 0.334 68 R C -0.685 175.649 176.300 0.056 0.000 1.036 68 R CA -0.231 56.032 56.100 0.271 0.000 0.878 68 R CB 0.551 31.034 30.300 0.305 0.000 1.067 68 R HN 0.268 nan 8.270 nan 0.000 0.457 69 E N 5.232 125.423 120.200 -0.015 0.000 2.223 69 E HA 0.049 4.398 4.350 -0.000 0.000 0.282 69 E C 0.729 177.275 176.600 -0.089 0.000 1.046 69 E CA -0.283 56.085 56.400 -0.054 0.000 0.857 69 E CB 0.663 30.329 29.700 -0.057 0.000 1.055 69 E HN 0.630 nan 8.360 nan 0.000 0.409 70 L N 2.688 123.872 121.223 -0.065 0.000 2.151 70 L HA -0.355 3.985 4.340 -0.000 0.000 0.219 70 L C 1.353 178.178 176.870 -0.076 0.000 1.083 70 L CA 1.646 56.448 54.840 -0.063 0.000 0.782 70 L CB -1.063 40.965 42.059 -0.051 0.000 0.891 70 L HN 0.387 nan 8.230 nan 0.000 0.439 71 N N 0.347 118.996 118.700 -0.084 0.000 2.635 71 N HA -0.018 4.722 4.740 -0.000 0.000 0.191 71 N C 1.633 177.071 175.510 -0.121 0.000 1.155 71 N CA 1.084 54.082 53.050 -0.088 0.000 0.927 71 N CB -0.278 38.161 38.487 -0.081 0.000 0.976 71 N HN 0.574 nan 8.380 nan 0.000 0.448 72 G N -0.105 108.595 108.800 -0.167 0.000 2.176 72 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 72 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 72 G C 0.285 174.920 174.900 -0.442 0.000 0.979 72 G CA 0.669 45.626 45.100 -0.239 0.000 0.641 72 G HN 0.683 nan 8.290 nan 0.000 0.530 73 T N -1.223 113.116 114.554 -0.357 0.000 2.922 73 T HA 0.707 5.056 4.350 -0.000 0.000 0.285 73 T C -0.162 174.301 174.700 -0.395 0.000 1.005 73 T CA -0.633 61.256 62.100 -0.350 0.000 1.061 73 T CB 1.709 70.493 68.868 -0.141 0.000 1.007 73 T HN 0.403 nan 8.240 nan 0.000 0.502 74 Y N 0.383 120.707 120.300 0.040 0.000 2.446 74 Y HA 0.714 5.264 4.550 -0.000 0.000 0.338 74 Y C 0.372 176.308 175.900 0.060 0.000 1.055 74 Y CA -1.057 57.067 58.100 0.039 0.000 1.101 74 Y CB 2.049 40.506 38.460 -0.006 0.000 1.221 74 Y HN 1.145 nan 8.280 nan 0.000 0.460 75 A N 2.329 125.280 122.820 0.217 0.000 2.530 75 A HA 0.564 4.883 4.320 -0.000 0.000 0.297 75 A C -1.412 176.243 177.584 0.118 0.000 1.059 75 A CA -0.722 51.410 52.037 0.159 0.000 0.782 75 A CB 0.368 19.450 19.000 0.138 0.000 1.301 75 A HN 0.703 nan 8.150 nan 0.000 0.394 76 I N 2.454 123.073 120.570 0.082 0.000 2.587 76 I HA 0.297 4.466 4.170 -0.000 0.000 0.284 76 I C 1.348 177.512 176.117 0.078 0.000 1.134 76 I CA 0.630 61.976 61.300 0.077 0.000 1.410 76 I CB 0.961 38.962 38.000 0.001 0.000 1.392 76 I HN 0.837 nan 8.210 nan 0.000 0.545 77 A N 5.215 128.090 122.820 0.090 0.000 2.609 77 A HA 0.324 4.644 4.320 -0.000 0.000 0.232 77 A C 1.482 179.099 177.584 0.054 0.000 1.041 77 A CA 0.766 52.842 52.037 0.066 0.000 0.753 77 A CB -0.519 18.522 19.000 0.069 0.000 0.966 77 A HN 1.321 nan 8.150 nan 0.000 0.510 78 G N 1.102 109.925 108.800 0.039 0.000 2.308 78 G HA2 0.074 4.034 3.960 -0.000 0.000 0.221 78 G HA3 0.074 4.034 3.960 -0.000 0.000 0.221 78 G C 0.984 175.900 174.900 0.027 0.000 1.032 78 G CA 0.550 45.669 45.100 0.031 0.000 0.623 78 G HN 2.148 nan 8.290 nan 0.000 0.506 79 G N -0.486 108.338 108.800 0.040 0.000 2.820 79 G HA2 0.647 4.607 3.960 -0.000 0.000 0.291 79 G HA3 0.647 4.607 3.960 -0.000 0.000 0.291 79 G C 0.058 174.971 174.900 0.020 0.000 1.323 79 G CA 0.093 45.218 45.100 0.041 0.000 1.055 79 G HN 0.616 nan 8.290 nan 0.000 0.520 80 R N -0.956 119.522 120.500 -0.037 0.000 2.758 80 R HA 0.184 4.524 4.340 -0.000 0.000 0.263 80 R C 0.077 176.318 176.300 -0.098 0.000 1.010 80 R CA 0.694 56.694 56.100 -0.167 0.000 1.114 80 R CB 0.137 30.175 30.300 -0.436 0.000 0.985 80 R HN 0.552 nan 8.270 nan 0.000 0.439 81 T N 1.659 116.125 114.554 -0.146 0.000 2.795 81 T HA 0.361 4.711 4.350 -0.000 0.000 0.282 81 T C -0.856 173.790 174.700 -0.091 0.000 0.980 81 T CA -0.834 61.267 62.100 0.003 0.000 1.012 81 T CB 0.963 69.817 68.868 -0.023 0.000 0.936 81 T HN 0.706 nan 8.240 nan 0.000 0.457 82 H N 1.995 121.034 119.070 -0.051 0.000 2.651 82 H HA 0.763 5.318 4.556 -0.000 0.000 0.353 82 H C 1.309 176.636 175.328 -0.002 0.000 1.178 82 H CA -0.488 55.535 56.048 -0.042 0.000 1.224 82 H CB 0.955 30.701 29.762 -0.026 0.000 1.702 82 H HN 0.790 nan 8.280 nan 0.000 0.550 83 A N 1.629 124.532 122.820 0.137 0.000 1.836 83 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 83 A C 0.794 178.474 177.584 0.161 0.000 1.214 83 A CA 2.047 54.135 52.037 0.085 0.000 0.636 83 A CB -0.912 18.135 19.000 0.078 0.000 0.847 83 A HN 0.732 nan 8.150 nan 0.000 0.451 84 S N -2.108 113.707 115.700 0.192 0.000 2.648 84 S HA 0.571 5.041 4.470 -0.000 0.000 0.305 84 S C -1.970 172.650 174.600 0.034 0.000 1.094 84 S CA -0.947 57.380 58.200 0.212 0.000 0.983 84 S CB 1.913 65.187 63.200 0.123 0.000 1.101 84 S HN 0.208 nan 8.310 nan 0.000 0.514 85 P HA -0.127 nan 4.420 nan 0.000 0.216 85 P C 1.512 178.658 177.300 -0.256 0.000 1.150 85 P CA 1.907 64.729 63.100 -0.463 0.000 0.837 85 P CB -0.364 30.731 31.700 -1.008 0.000 0.786 86 A N 0.423 123.119 122.820 -0.206 0.000 1.940 86 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 86 A C 2.144 179.651 177.584 -0.129 0.000 1.176 86 A CA 2.019 53.965 52.037 -0.151 0.000 0.631 86 A CB -1.254 17.659 19.000 -0.145 0.000 0.814 86 A HN 0.104 nan 8.150 nan 0.000 0.446 87 D N -0.292 120.114 120.400 0.011 0.000 2.077 87 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 87 D C 1.970 178.387 176.300 0.194 0.000 0.986 87 D CA 1.567 55.669 54.000 0.170 0.000 0.829 87 D CB -0.510 40.410 40.800 0.199 0.000 0.983 87 D HN 0.354 nan 8.370 nan 0.000 0.453 88 L N 1.376 122.605 121.223 0.011 0.000 2.103 88 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 88 L C 2.184 179.104 176.870 0.083 0.000 1.080 88 L CA 1.558 56.245 54.840 -0.256 0.000 0.764 88 L CB -1.185 40.504 42.059 -0.617 0.000 0.890 88 L HN 0.079 nan 8.230 nan 0.000 0.435 89 C N -0.854 118.441 119.300 -0.008 0.000 2.508 89 C HA -0.108 4.352 4.460 -0.000 0.000 0.280 89 C C 2.546 177.566 174.990 0.050 0.000 1.262 89 C CA 0.590 59.575 59.018 -0.055 0.000 1.706 89 C CB -1.317 26.384 27.740 -0.066 0.000 2.078 89 C HN 0.665 nan 8.230 nan 0.000 0.480 90 H N -0.480 118.628 119.070 0.064 0.000 2.289 90 H HA -0.215 4.340 4.556 -0.000 0.000 0.294 90 H C 1.920 177.293 175.328 0.076 0.000 1.095 90 H CA 2.475 58.560 56.048 0.062 0.000 1.256 90 H CB -1.121 28.701 29.762 0.100 0.000 1.359 90 H HN 0.706 nan 8.280 nan 0.000 0.487 91 Y N 1.164 121.567 120.300 0.171 0.000 2.049 91 Y HA -0.294 4.256 4.550 -0.000 0.000 0.277 91 Y C 2.536 178.421 175.900 -0.025 0.000 1.143 91 Y CA 2.223 60.368 58.100 0.074 0.000 1.115 91 Y CB -0.826 37.722 38.460 0.146 0.000 0.975 91 Y HN 0.264 nan 8.280 nan 0.000 0.487 92 H N -0.588 118.478 119.070 -0.006 0.000 2.557 92 H HA -0.082 4.473 4.556 -0.000 0.000 0.287 92 H C 2.391 177.552 175.328 -0.277 0.000 1.043 92 H CA 1.121 57.036 56.048 -0.221 0.000 1.226 92 H CB -0.222 29.463 29.762 -0.129 0.000 1.361 92 H HN 0.401 nan 8.280 nan 0.000 0.592 93 S N 0.280 115.906 115.700 -0.123 0.000 2.481 93 S HA -0.121 4.348 4.470 -0.000 0.000 0.231 93 S C 1.537 176.047 174.600 -0.150 0.000 0.996 93 S CA 0.962 59.079 58.200 -0.139 0.000 0.942 93 S CB 0.202 63.370 63.200 -0.054 0.000 0.768 93 S HN 0.651 nan 8.310 nan 0.000 0.520 94 Q N -0.571 119.094 119.800 -0.226 0.000 2.140 94 Q HA 0.407 4.747 4.340 -0.000 0.000 0.227 94 Q C -0.349 175.471 176.000 -0.300 0.000 0.798 94 Q CA -0.135 55.535 55.803 -0.222 0.000 0.987 94 Q CB 0.447 29.075 28.738 -0.183 0.000 1.161 94 Q HN 0.592 nan 8.270 nan 0.000 0.480 95 E N 1.496 121.422 120.200 -0.456 0.000 2.302 95 E HA 0.163 4.513 4.350 -0.000 0.000 0.263 95 E C 0.361 176.742 176.600 -0.366 0.000 0.897 95 E CA -0.031 56.092 56.400 -0.463 0.000 0.809 95 E CB 1.438 30.714 29.700 -0.706 0.000 1.270 95 E HN 0.120 nan 8.360 nan 0.000 0.410 96 S N 4.121 119.702 115.700 -0.198 0.000 2.427 96 S HA -0.269 4.200 4.470 -0.000 0.000 0.231 96 S C 0.881 175.441 174.600 -0.067 0.000 1.045 96 S CA 1.817 59.951 58.200 -0.111 0.000 1.154 96 S CB -0.309 62.833 63.200 -0.096 0.000 1.093 96 S HN 0.864 nan 8.310 nan 0.000 0.422 97 D N 0.707 121.067 120.400 -0.067 0.000 2.828 97 D HA -0.095 4.545 4.640 -0.000 0.000 0.241 97 D C 0.784 177.098 176.300 0.023 0.000 1.142 97 D CA 1.773 55.766 54.000 -0.012 0.000 0.755 97 D CB -1.649 39.161 40.800 0.016 0.000 1.014 97 D HN 1.402 nan 8.370 nan 0.000 0.420 98 G N -0.045 108.752 108.800 -0.006 0.000 2.320 98 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 98 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 98 G C 0.542 175.411 174.900 -0.051 0.000 1.033 98 G CA 0.279 45.370 45.100 -0.015 0.000 0.620 98 G HN 0.572 nan 8.290 nan 0.000 0.517 99 L N 2.305 123.491 121.223 -0.060 0.000 2.367 99 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 99 L C 2.645 179.450 176.870 -0.108 0.000 1.129 99 L CA 0.570 55.340 54.840 -0.118 0.000 0.839 99 L CB 1.435 43.450 42.059 -0.073 0.000 1.133 99 L HN 0.525 nan 8.230 nan 0.000 0.453 100 V N 2.331 122.182 119.914 -0.104 0.000 2.418 100 V HA -0.234 3.886 4.120 -0.000 0.000 0.258 100 V C 0.744 176.580 176.094 -0.431 0.000 1.088 100 V CA 1.586 63.724 62.300 -0.270 0.000 1.091 100 V CB -1.248 30.309 31.823 -0.444 0.000 0.669 100 V HN 0.971 nan 8.190 nan 0.000 0.461 101 C N -3.324 115.787 119.300 -0.315 0.000 3.216 101 C HA 0.586 5.046 4.460 -0.000 0.000 0.346 101 C C -0.469 174.423 174.990 -0.162 0.000 1.384 101 C CA -1.312 57.530 59.018 -0.294 0.000 1.208 101 C CB 0.621 28.090 27.740 -0.452 0.000 1.483 101 C HN 0.451 nan 8.230 nan 0.000 0.453 102 L N 1.433 122.578 121.223 -0.129 0.000 2.472 102 L HA 0.400 4.739 4.340 -0.000 0.000 0.260 102 L C 0.002 176.808 176.870 -0.106 0.000 1.209 102 L CA 0.124 54.898 54.840 -0.111 0.000 0.817 102 L CB 0.833 42.836 42.059 -0.093 0.000 1.106 102 L HN 0.721 nan 8.230 nan 0.000 0.479 103 L N 3.424 124.547 121.223 -0.165 0.000 2.270 103 L HA 0.237 4.577 4.340 -0.000 0.000 0.286 103 L C 1.172 177.996 176.870 -0.076 0.000 1.059 103 L CA -0.566 54.133 54.840 -0.234 0.000 0.839 103 L CB 0.690 42.283 42.059 -0.777 0.000 1.221 103 L HN 0.633 nan 8.230 nan 0.000 0.431 104 K N 2.225 122.660 120.400 0.058 0.000 1.992 104 K HA 0.043 4.363 4.320 -0.000 0.000 0.210 104 K C 0.601 177.297 176.600 0.159 0.000 1.036 104 K CA 0.854 57.188 56.287 0.079 0.000 0.946 104 K CB 0.173 32.713 32.500 0.067 0.000 0.742 104 K HN 0.342 nan 8.250 nan 0.000 0.442 105 K N 2.026 122.538 120.400 0.188 0.000 2.156 105 K HA 0.266 4.585 4.320 -0.000 0.000 0.254 105 K C -2.704 173.870 176.600 -0.043 0.000 0.950 105 K CA -2.382 53.966 56.287 0.101 0.000 0.849 105 K CB 1.889 34.403 32.500 0.022 0.000 1.100 105 K HN -0.110 nan 8.250 nan 0.000 0.434 106 P HA 0.197 nan 4.420 nan 0.000 0.293 106 P C -1.343 175.697 177.300 -0.433 0.000 1.291 106 P CA -0.530 61.917 63.100 -1.089 0.000 0.867 106 P CB 0.648 31.755 31.700 -0.989 0.000 1.074 107 F N 3.216 122.925 119.950 -0.401 0.000 2.371 107 F HA 0.365 4.892 4.527 -0.000 0.000 0.363 107 F C 0.065 175.869 175.800 0.008 0.000 1.122 107 F CA -0.515 57.434 58.000 -0.086 0.000 1.129 107 F CB 0.008 39.032 39.000 0.041 0.000 1.173 107 F HN 0.150 nan 8.300 nan 0.000 0.489 108 N N 4.116 122.756 118.700 -0.100 0.000 2.503 108 N HA 0.205 4.945 4.740 -0.000 0.000 0.267 108 N C -0.490 175.235 175.510 0.360 0.000 1.214 108 N CA -0.396 52.709 53.050 0.091 0.000 0.959 108 N CB 0.554 39.029 38.487 -0.021 0.000 1.142 108 N HN 0.530 nan 8.380 nan 0.000 0.455 109 R N 1.841 122.555 120.500 0.357 0.000 2.473 109 R HA 0.060 4.400 4.340 -0.000 0.000 0.315 109 R C -2.062 174.448 176.300 0.349 0.000 0.972 109 R CA -0.817 55.638 56.100 0.591 0.000 1.047 109 R CB -0.074 30.463 30.300 0.396 0.000 0.932 109 R HN 0.423 nan 8.270 nan 0.000 0.411 110 P HA -0.122 nan 4.420 nan 0.000 0.267 110 P C -0.735 176.661 177.300 0.159 0.000 1.201 110 P CA 0.019 63.273 63.100 0.255 0.000 0.775 110 P CB 0.479 32.361 31.700 0.305 0.000 0.854 111 Q N 1.293 121.157 119.800 0.107 0.000 2.549 111 Q HA -0.104 4.236 4.340 -0.000 0.000 0.347 111 Q C 1.671 177.715 176.000 0.073 0.000 1.081 111 Q CA 2.221 58.069 55.803 0.075 0.000 1.093 111 Q CB -0.361 28.409 28.738 0.054 0.000 1.067 111 Q HN 0.889 nan 8.270 nan 0.000 0.398 112 G N 2.158 110.997 108.800 0.064 0.000 2.708 112 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.229 112 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.229 112 G C 0.289 175.225 174.900 0.061 0.000 1.236 112 G CA 0.115 45.247 45.100 0.054 0.000 0.749 112 G HN 0.595 nan 8.290 nan 0.000 0.515 113 V N 2.855 122.815 119.914 0.077 0.000 2.814 113 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 113 V C 0.645 176.786 176.094 0.080 0.000 1.089 113 V CA 0.837 63.181 62.300 0.072 0.000 1.212 113 V CB 1.400 33.272 31.823 0.082 0.000 0.912 113 V HN 0.618 nan 8.190 nan 0.000 0.497 114 Q N 4.107 123.939 119.800 0.053 0.000 2.445 114 Q HA 0.515 4.855 4.340 -0.000 0.000 0.281 114 Q C -2.567 173.450 176.000 0.028 0.000 1.101 114 Q CA -2.159 53.675 55.803 0.050 0.000 0.833 114 Q CB 1.248 30.008 28.738 0.035 0.000 1.416 114 Q HN 0.432 nan 8.270 nan 0.000 0.451 115 P HA 0.133 nan 4.420 nan 0.000 0.276 115 P C -0.382 176.871 177.300 -0.079 0.000 1.230 115 P CA -0.129 62.917 63.100 -0.089 0.000 0.776 115 P CB 0.628 32.253 31.700 -0.124 0.000 0.888 116 K N 2.019 122.349 120.400 -0.118 0.000 2.401 116 K HA 0.205 4.524 4.320 -0.000 0.000 0.278 116 K C -0.162 176.399 176.600 -0.066 0.000 1.018 116 K CA 0.313 56.547 56.287 -0.089 0.000 0.981 116 K CB 0.316 32.753 32.500 -0.105 0.000 0.933 116 K HN 0.456 nan 8.250 nan 0.000 0.477 117 T N 1.353 115.879 114.554 -0.048 0.000 2.797 117 T HA 0.296 4.646 4.350 -0.000 0.000 0.279 117 T C 0.593 175.246 174.700 -0.077 0.000 0.991 117 T CA -0.937 61.153 62.100 -0.018 0.000 0.979 117 T CB 1.698 70.569 68.868 0.005 0.000 0.943 117 T HN 0.656 nan 8.240 nan 0.000 0.444 118 G N 2.669 111.434 108.800 -0.058 0.000 2.661 118 G HA2 0.295 4.254 3.960 -0.000 0.000 0.272 118 G HA3 0.295 4.254 3.960 -0.000 0.000 0.272 118 G C -1.619 172.994 174.900 -0.480 0.000 1.296 118 G CA -1.057 43.864 45.100 -0.299 0.000 0.998 118 G HN 0.524 nan 8.290 nan 0.000 0.553 119 P HA 0.186 nan 4.420 nan 0.000 0.261 119 P C 0.057 177.067 177.300 -0.483 0.000 1.352 119 P CA 0.227 62.928 63.100 -0.664 0.000 0.891 119 P CB 0.049 31.357 31.700 -0.652 0.000 1.383 120 F N -3.290 116.563 119.950 -0.162 0.000 2.953 120 F HA 0.407 4.934 4.527 -0.000 0.000 0.382 120 F C 1.509 177.414 175.800 0.175 0.000 0.965 120 F CA -0.560 57.424 58.000 -0.027 0.000 1.081 120 F CB -1.044 37.788 39.000 -0.279 0.000 1.132 120 F HN -0.304 nan 8.300 nan 0.000 0.567 121 E N 2.185 122.792 120.200 0.679 0.000 2.219 121 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 121 E C 0.969 177.746 176.600 0.295 0.000 0.998 121 E CA 1.886 58.567 56.400 0.469 0.000 0.818 121 E CB -0.347 29.548 29.700 0.326 0.000 0.741 121 E HN 0.631 nan 8.360 nan 0.000 0.477 122 D N -0.185 120.354 120.400 0.231 0.000 2.120 122 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 122 D C 2.037 178.440 176.300 0.172 0.000 0.972 122 D CA 0.584 54.675 54.000 0.152 0.000 0.837 122 D CB -0.665 40.187 40.800 0.087 0.000 0.989 122 D HN 0.203 nan 8.370 nan 0.000 0.469 123 L N 0.917 122.277 121.223 0.229 0.000 1.961 123 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 123 L C 2.284 179.287 176.870 0.223 0.000 1.072 123 L CA 3.133 58.111 54.840 0.230 0.000 0.749 123 L CB -1.569 40.674 42.059 0.307 0.000 0.889 123 L HN 0.062 nan 8.230 nan 0.000 0.432 124 K N 0.175 120.756 120.400 0.303 0.000 2.001 124 K HA -0.326 3.993 4.320 -0.000 0.000 0.223 124 K C 2.155 178.829 176.600 0.123 0.000 1.055 124 K CA 2.300 58.711 56.287 0.206 0.000 0.965 124 K CB -1.804 30.827 32.500 0.218 0.000 0.730 124 K HN 0.652 nan 8.250 nan 0.000 0.449 125 E N 0.576 120.853 120.200 0.128 0.000 2.312 125 E HA -0.286 4.064 4.350 -0.000 0.000 0.209 125 E C 1.887 178.525 176.600 0.065 0.000 1.047 125 E CA 2.266 58.718 56.400 0.087 0.000 0.840 125 E CB -0.167 29.590 29.700 0.094 0.000 0.738 125 E HN 0.858 nan 8.360 nan 0.000 0.478 126 N N -1.071 117.674 118.700 0.075 0.000 2.428 126 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 126 N C 1.674 177.213 175.510 0.048 0.000 1.028 126 N CA 0.665 53.748 53.050 0.054 0.000 0.877 126 N CB -0.619 37.904 38.487 0.059 0.000 1.064 126 N HN 0.138 nan 8.380 nan 0.000 0.434 127 L N 1.364 122.629 121.223 0.071 0.000 2.058 127 L HA -0.219 4.120 4.340 -0.000 0.000 0.226 127 L C 2.077 178.976 176.870 0.048 0.000 1.089 127 L CA 2.011 56.893 54.840 0.069 0.000 0.799 127 L CB -1.011 41.104 42.059 0.093 0.000 0.900 127 L HN 0.611 nan 8.230 nan 0.000 0.442 128 I N -0.851 119.733 120.570 0.024 0.000 2.233 128 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 128 I C 2.522 178.629 176.117 -0.017 0.000 1.093 128 I CA 1.952 63.251 61.300 -0.002 0.000 1.380 128 I CB -1.661 36.298 38.000 -0.068 0.000 1.067 128 I HN 0.446 nan 8.210 nan 0.000 0.413 129 R N 1.706 122.192 120.500 -0.023 0.000 2.174 129 R HA -0.265 4.075 4.340 -0.000 0.000 0.253 129 R C 1.884 178.150 176.300 -0.057 0.000 1.165 129 R CA 2.271 58.348 56.100 -0.038 0.000 0.984 129 R CB -0.857 29.439 30.300 -0.006 0.000 0.873 129 R HN 0.582 nan 8.270 nan 0.000 0.456 130 E N -0.514 119.668 120.200 -0.030 0.000 2.004 130 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 130 E C 1.646 178.180 176.600 -0.109 0.000 0.987 130 E CA 1.461 57.833 56.400 -0.048 0.000 0.822 130 E CB -0.786 28.908 29.700 -0.010 0.000 0.779 130 E HN 0.402 nan 8.360 nan 0.000 0.458 131 Y N 0.631 120.833 120.300 -0.163 0.000 2.100 131 Y HA -0.388 4.162 4.550 -0.000 0.000 0.267 131 Y C 1.936 177.611 175.900 -0.376 0.000 1.250 131 Y CA 2.366 60.336 58.100 -0.216 0.000 1.105 131 Y CB -0.949 37.374 38.460 -0.228 0.000 0.924 131 Y HN 0.014 nan 8.280 nan 0.000 0.508 132 V N 0.576 120.224 119.914 -0.443 0.000 2.214 132 V HA -0.357 3.762 4.120 -0.000 0.000 0.245 132 V C 2.775 178.582 176.094 -0.478 0.000 1.047 132 V CA 3.563 65.374 62.300 -0.815 0.000 0.998 132 V CB -1.698 29.765 31.823 -0.599 0.000 0.633 132 V HN 0.617 nan 8.190 nan 0.000 0.446 133 K N -0.232 120.029 120.400 -0.231 0.000 2.144 133 K HA -0.336 3.984 4.320 -0.000 0.000 0.209 133 K C 2.058 178.584 176.600 -0.123 0.000 1.047 133 K CA 2.652 58.876 56.287 -0.105 0.000 0.927 133 K CB -0.910 31.550 32.500 -0.067 0.000 0.716 133 K HN 0.750 nan 8.250 nan 0.000 0.454 134 Q N 0.144 119.808 119.800 -0.226 0.000 1.916 134 Q HA -0.155 4.184 4.340 -0.000 0.000 0.203 134 Q C 2.418 178.297 176.000 -0.203 0.000 0.983 134 Q CA 2.633 58.311 55.803 -0.210 0.000 0.846 134 Q CB -0.395 28.194 28.738 -0.247 0.000 0.909 134 Q HN 0.617 nan 8.270 nan 0.000 0.427 135 T N -1.035 113.276 114.554 -0.404 0.000 2.759 135 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 135 T C 1.143 175.973 174.700 0.215 0.000 1.042 135 T CA 1.320 63.318 62.100 -0.170 0.000 1.140 135 T CB -0.444 68.190 68.868 -0.389 0.000 0.864 135 T HN 0.475 nan 8.240 nan 0.000 0.455 136 W N 2.054 123.249 121.300 -0.174 0.000 3.290 136 W HA 0.346 5.006 4.660 -0.000 0.000 0.287 136 W C 0.242 176.731 176.519 -0.051 0.000 1.288 136 W CA -1.553 55.752 57.345 -0.066 0.000 1.725 136 W CB -1.622 27.829 29.460 -0.014 0.000 1.103 136 W HN 0.309 nan 8.180 nan 0.000 0.670 137 N N 0.725 119.494 118.700 0.115 0.000 2.666 137 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 137 N C -0.279 175.269 175.510 0.064 0.000 1.063 137 N CA 1.609 54.692 53.050 0.055 0.000 0.750 137 N CB -2.534 35.976 38.487 0.039 0.000 0.992 137 N HN 0.335 nan 8.380 nan 0.000 0.542 138 L N -4.971 116.308 121.223 0.093 0.000 2.298 138 L HA 0.813 5.153 4.340 -0.000 0.000 0.268 138 L C 0.474 177.380 176.870 0.059 0.000 1.010 138 L CA -0.965 53.925 54.840 0.083 0.000 0.812 138 L CB 1.251 43.383 42.059 0.121 0.000 1.331 138 L HN -0.031 nan 8.230 nan 0.000 0.450 139 Q N -1.003 118.827 119.800 0.050 0.000 2.488 139 Q HA 0.514 4.854 4.340 -0.000 0.000 0.403 139 Q C 0.625 176.647 176.000 0.037 0.000 0.566 139 Q CA -0.035 55.790 55.803 0.036 0.000 0.986 139 Q CB 0.100 28.851 28.738 0.023 0.000 0.948 139 Q HN 1.028 nan 8.270 nan 0.000 0.436 140 G N 0.255 109.071 108.800 0.028 0.000 4.297 140 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.359 140 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.359 140 G C 0.765 175.683 174.900 0.029 0.000 1.454 140 G CA 1.885 47.001 45.100 0.026 0.000 1.272 140 G HN 0.449 nan 8.290 nan 0.000 0.797 141 Q N -0.511 119.310 119.800 0.034 0.000 2.215 141 Q HA 0.662 5.002 4.340 -0.000 0.000 0.257 141 Q C 2.548 178.576 176.000 0.048 0.000 0.792 141 Q CA 0.940 56.765 55.803 0.036 0.000 0.958 141 Q CB 0.371 29.127 28.738 0.031 0.000 1.158 141 Q HN 0.798 nan 8.270 nan 0.000 0.490 142 A N 1.012 123.864 122.820 0.052 0.000 1.883 142 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 142 A C 1.901 179.542 177.584 0.094 0.000 1.186 142 A CA 1.339 53.417 52.037 0.070 0.000 0.624 142 A CB -0.572 18.471 19.000 0.070 0.000 0.822 142 A HN 0.299 nan 8.150 nan 0.000 0.444 143 L N 0.464 121.737 121.223 0.083 0.000 1.989 143 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 143 L C 2.520 179.438 176.870 0.080 0.000 1.071 143 L CA 2.403 57.294 54.840 0.084 0.000 0.749 143 L CB -0.859 41.229 42.059 0.048 0.000 0.890 143 L HN 0.512 nan 8.230 nan 0.000 0.431 144 E N -0.507 119.730 120.200 0.061 0.000 2.108 144 E HA -0.295 4.055 4.350 -0.000 0.000 0.203 144 E C 1.918 178.560 176.600 0.069 0.000 1.022 144 E CA 1.657 58.091 56.400 0.056 0.000 0.823 144 E CB -0.457 29.271 29.700 0.045 0.000 0.744 144 E HN 0.659 nan 8.360 nan 0.000 0.456 145 Q N 0.895 120.743 119.800 0.079 0.000 1.889 145 Q HA -0.099 4.241 4.340 -0.000 0.000 0.211 145 Q C 2.471 178.545 176.000 0.125 0.000 0.988 145 Q CA 1.334 57.189 55.803 0.087 0.000 0.861 145 Q CB -1.142 27.643 28.738 0.078 0.000 0.922 145 Q HN 0.273 nan 8.270 nan 0.000 0.425 146 A N 2.266 125.194 122.820 0.181 0.000 1.968 146 A HA -0.304 4.016 4.320 -0.000 0.000 0.227 146 A C 2.228 179.996 177.584 0.306 0.000 1.381 146 A CA 2.809 55.038 52.037 0.320 0.000 0.697 146 A CB -1.363 17.951 19.000 0.524 0.000 0.836 146 A HN 0.596 nan 8.150 nan 0.000 0.497 147 I N -1.318 119.360 120.570 0.181 0.000 2.162 147 I HA -0.136 4.034 4.170 -0.000 0.000 0.238 147 I C 2.492 178.665 176.117 0.093 0.000 1.076 147 I CA 1.683 63.047 61.300 0.106 0.000 1.353 147 I CB -1.000 37.028 38.000 0.047 0.000 1.063 147 I HN 0.488 nan 8.210 nan 0.000 0.408 148 I N 2.246 122.864 120.570 0.080 0.000 2.264 148 I HA -0.220 3.949 4.170 -0.000 0.000 0.248 148 I C 2.394 178.553 176.117 0.070 0.000 1.111 148 I CA 2.251 63.589 61.300 0.064 0.000 1.382 148 I CB -0.897 37.136 38.000 0.054 0.000 1.060 148 I HN 0.302 nan 8.210 nan 0.000 0.418 149 S N 1.107 116.860 115.700 0.087 0.000 2.338 149 S HA -0.156 4.313 4.470 -0.000 0.000 0.218 149 S C 1.924 176.581 174.600 0.094 0.000 1.032 149 S CA 1.068 59.318 58.200 0.082 0.000 0.999 149 S CB -0.442 62.811 63.200 0.088 0.000 0.905 149 S HN 0.452 nan 8.310 nan 0.000 0.439 150 Q N 1.454 121.344 119.800 0.149 0.000 2.096 150 Q HA 0.102 4.442 4.340 -0.000 0.000 0.197 150 Q C 1.874 177.942 176.000 0.114 0.000 0.964 150 Q CA 1.248 57.153 55.803 0.171 0.000 0.838 150 Q CB -0.618 28.340 28.738 0.366 0.000 0.906 150 Q HN 0.554 nan 8.270 nan 0.000 0.444 151 K N 0.575 121.030 120.400 0.093 0.000 2.097 151 K HA -0.272 4.048 4.320 -0.000 0.000 0.217 151 K C -1.121 175.498 176.600 0.031 0.000 0.806 151 K CA 3.125 59.441 56.287 0.048 0.000 1.017 151 K CB -1.571 30.956 32.500 0.046 0.000 0.803 151 K HN 0.117 nan 8.250 nan 0.000 0.628 152 P HA -0.338 nan 4.420 nan 0.000 0.233 152 P C 1.171 178.474 177.300 0.006 0.000 1.141 152 P CA 2.336 65.449 63.100 0.021 0.000 0.951 152 P CB -0.236 31.477 31.700 0.022 0.000 0.778 153 Q N -1.052 118.753 119.800 0.008 0.000 2.304 153 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 153 Q C 2.382 178.364 176.000 -0.030 0.000 0.936 153 Q CA 0.532 56.330 55.803 -0.008 0.000 0.878 153 Q CB -0.481 28.259 28.738 0.004 0.000 0.983 153 Q HN 0.219 nan 8.270 nan 0.000 0.516 154 L N 0.847 122.057 121.223 -0.022 0.000 2.010 154 L HA -0.280 4.060 4.340 -0.000 0.000 0.219 154 L C 2.246 179.051 176.870 -0.109 0.000 1.077 154 L CA 2.137 56.931 54.840 -0.077 0.000 0.773 154 L CB -1.218 40.797 42.059 -0.074 0.000 0.892 154 L HN 0.231 nan 8.230 nan 0.000 0.436 155 E N 0.815 120.966 120.200 -0.083 0.000 2.055 155 E HA -0.325 4.025 4.350 -0.000 0.000 0.209 155 E C 2.124 178.637 176.600 -0.144 0.000 1.036 155 E CA 2.119 58.456 56.400 -0.105 0.000 0.849 155 E CB -0.255 29.403 29.700 -0.069 0.000 0.767 155 E HN 0.283 nan 8.360 nan 0.000 0.461 156 K N 0.202 120.535 120.400 -0.113 0.000 2.362 156 K HA -0.178 4.142 4.320 -0.000 0.000 0.202 156 K C 1.623 178.144 176.600 -0.131 0.000 1.045 156 K CA 0.750 56.964 56.287 -0.121 0.000 0.936 156 K CB -0.009 32.442 32.500 -0.081 0.000 0.747 156 K HN 0.003 nan 8.250 nan 0.000 0.467 157 L N -0.141 121.004 121.223 -0.129 0.000 2.115 157 L HA 0.056 4.396 4.340 -0.000 0.000 0.200 157 L C 1.816 178.599 176.870 -0.145 0.000 1.094 157 L CA 1.094 55.859 54.840 -0.126 0.000 0.769 157 L CB -0.991 40.984 42.059 -0.139 0.000 0.931 157 L HN 0.066 nan 8.230 nan 0.000 0.455 158 I N 0.363 120.829 120.570 -0.174 0.000 2.181 158 I HA -0.362 3.808 4.170 -0.000 0.000 0.247 158 I C 2.558 178.565 176.117 -0.183 0.000 1.081 158 I CA 1.668 62.875 61.300 -0.155 0.000 1.340 158 I CB -1.134 36.777 38.000 -0.149 0.000 1.036 158 I HN 0.309 nan 8.210 nan 0.000 0.417 159 A N 0.069 122.709 122.820 -0.300 0.000 1.829 159 A HA -0.298 4.022 4.320 -0.000 0.000 0.216 159 A C 2.411 179.784 177.584 -0.351 0.000 1.207 159 A CA 3.353 55.079 52.037 -0.518 0.000 0.622 159 A CB -1.668 16.978 19.000 -0.591 0.000 0.846 159 A HN 0.521 nan 8.150 nan 0.000 0.447 160 T N -1.847 112.559 114.554 -0.247 0.000 2.882 160 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 160 T C 0.799 175.502 174.700 0.006 0.000 1.104 160 T CA 1.788 63.798 62.100 -0.151 0.000 1.118 160 T CB -1.230 67.581 68.868 -0.095 0.000 0.831 160 T HN 1.015 nan 8.240 nan 0.000 0.529 161 T N -2.300 112.296 114.554 0.071 0.000 3.296 161 T HA 0.826 5.176 4.350 -0.000 0.000 0.333 161 T C 0.312 175.100 174.700 0.146 0.000 1.280 161 T CA -0.344 61.902 62.100 0.242 0.000 1.558 161 T CB 1.033 69.976 68.868 0.126 0.000 0.929 161 T HN 0.264 nan 8.240 nan 0.000 0.596 162 A N 1.782 124.767 122.820 0.275 0.000 2.141 162 A HA 0.202 4.522 4.320 -0.000 0.000 0.196 162 A C 1.938 179.646 177.584 0.208 0.000 1.502 162 A CA 0.360 52.502 52.037 0.175 0.000 1.075 162 A CB -0.377 18.723 19.000 0.167 0.000 1.217 162 A HN 0.821 nan 8.150 nan 0.000 0.477 163 H N 1.168 120.297 119.070 0.098 0.000 2.457 163 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 163 H C 1.043 176.476 175.328 0.175 0.000 1.092 163 H CA 1.367 57.406 56.048 -0.014 0.000 1.309 163 H CB -0.636 29.092 29.762 -0.057 0.000 1.382 163 H HN 0.567 nan 8.280 nan 0.000 0.535 164 E N 0.865 120.851 120.200 -0.357 0.000 2.209 164 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 164 E C 1.923 178.533 176.600 0.016 0.000 0.993 164 E CA 0.756 57.158 56.400 0.004 0.000 0.819 164 E CB 0.069 29.706 29.700 -0.105 0.000 0.745 164 E HN 0.507 nan 8.360 nan 0.000 0.477 165 K N 0.068 120.460 120.400 -0.013 0.000 2.348 165 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 165 K C 0.634 177.175 176.600 -0.097 0.000 1.052 165 K CA -0.071 56.191 56.287 -0.042 0.000 1.004 165 K CB 0.428 32.931 32.500 0.006 0.000 0.873 165 K HN 0.015 nan 8.250 nan 0.000 0.523 166 M N 2.091 121.584 119.600 -0.177 0.000 2.239 166 M HA 0.069 4.549 4.480 -0.000 0.000 0.348 166 M C -1.794 174.201 176.300 -0.509 0.000 1.239 166 M CA -1.363 53.679 55.300 -0.429 0.000 1.114 166 M CB 0.161 32.171 32.600 -0.983 0.000 1.641 166 M HN -0.213 nan 8.290 nan 0.000 0.453 167 P HA -0.170 nan 4.420 nan 0.000 0.216 167 P C 1.370 178.664 177.300 -0.010 0.000 1.150 167 P CA 1.715 64.729 63.100 -0.144 0.000 0.843 167 P CB -0.240 31.455 31.700 -0.008 0.000 0.787 168 W N -2.065 119.326 121.300 0.151 0.000 2.595 168 W HA 0.127 4.787 4.660 -0.000 0.000 0.257 168 W C 0.221 176.894 176.519 0.256 0.000 1.267 168 W CA -0.322 57.037 57.345 0.024 0.000 1.300 168 W CB -1.402 28.019 29.460 -0.065 0.000 1.120 168 W HN -0.089 nan 8.180 nan 0.000 0.618 169 F N 3.579 123.530 119.950 0.001 0.000 2.390 169 F HA 0.346 4.873 4.527 -0.000 0.000 0.361 169 F C -0.223 175.725 175.800 0.246 0.000 1.124 169 F CA -1.808 56.272 58.000 0.133 0.000 1.149 169 F CB -0.165 38.750 39.000 -0.141 0.000 1.160 169 F HN -0.085 nan 8.300 nan 0.000 0.501 170 H N 6.152 125.107 119.070 -0.191 0.000 2.680 170 H HA 0.311 4.867 4.556 -0.000 0.000 0.260 170 H C 1.197 176.223 175.328 -0.502 0.000 1.328 170 H CA -0.492 55.326 56.048 -0.384 0.000 1.269 170 H CB 0.487 30.179 29.762 -0.118 0.000 1.446 170 H HN 0.965 nan 8.280 nan 0.000 0.527 171 G N 2.954 111.215 108.800 -0.900 0.000 2.512 171 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.936 171 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.936 171 G C 0.361 175.225 174.900 -0.060 0.000 1.344 171 G CA -0.009 44.793 45.100 -0.497 0.000 0.883 171 G HN 0.454 nan 8.290 nan 0.000 0.560 172 K N 0.334 120.718 120.400 -0.028 0.000 2.227 172 K HA 0.623 4.943 4.320 -0.000 0.000 0.280 172 K C -0.510 176.099 176.600 0.016 0.000 1.041 172 K CA -0.185 56.112 56.287 0.016 0.000 0.905 172 K CB 0.462 32.962 32.500 0.002 0.000 1.068 172 K HN 0.376 nan 8.250 nan 0.000 0.470 173 I N 1.128 121.724 120.570 0.043 0.000 2.918 173 I HA 0.036 4.206 4.170 -0.000 0.000 0.301 173 I C -0.102 176.044 176.117 0.048 0.000 1.312 173 I CA -0.666 60.661 61.300 0.045 0.000 1.007 173 I CB 2.269 40.307 38.000 0.065 0.000 1.281 173 I HN 0.634 nan 8.210 nan 0.000 0.440 174 S N 3.956 119.679 115.700 0.037 0.000 2.573 174 S HA 0.124 4.594 4.470 -0.000 0.000 0.277 174 S C 1.239 175.863 174.600 0.041 0.000 1.346 174 S CA 0.064 58.282 58.200 0.030 0.000 1.034 174 S CB 0.933 64.145 63.200 0.021 0.000 0.879 174 S HN 0.791 nan 8.310 nan 0.000 0.528 175 R N 1.313 121.821 120.500 0.014 0.000 2.120 175 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 175 R C 1.355 177.673 176.300 0.030 0.000 1.123 175 R CA 2.046 58.139 56.100 -0.011 0.000 0.975 175 R CB -0.268 29.962 30.300 -0.115 0.000 0.866 175 R HN 0.812 nan 8.270 nan 0.000 0.446 176 E N 0.263 120.476 120.200 0.023 0.000 2.127 176 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 176 E C 1.559 178.192 176.600 0.055 0.000 0.964 176 E CA 0.797 57.222 56.400 0.041 0.000 0.832 176 E CB -0.122 29.588 29.700 0.018 0.000 0.790 176 E HN 0.376 nan 8.360 nan 0.000 0.465 177 E N 0.702 120.929 120.200 0.044 0.000 2.284 177 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 177 E C 1.250 177.888 176.600 0.062 0.000 1.008 177 E CA 1.498 57.925 56.400 0.044 0.000 0.829 177 E CB 0.087 29.810 29.700 0.038 0.000 0.744 177 E HN 0.277 nan 8.360 nan 0.000 0.491 178 S N 0.182 115.931 115.700 0.082 0.000 2.315 178 S HA -0.075 4.395 4.470 -0.000 0.000 0.211 178 S C 1.612 176.260 174.600 0.080 0.000 1.029 178 S CA 0.211 58.466 58.200 0.092 0.000 0.956 178 S CB -0.423 62.863 63.200 0.144 0.000 0.918 178 S HN 0.170 nan 8.310 nan 0.000 0.470 179 E N 1.920 122.193 120.200 0.121 0.000 2.170 179 E HA -0.326 4.024 4.350 -0.000 0.000 0.229 179 E C 2.231 178.863 176.600 0.052 0.000 1.074 179 E CA 2.210 58.668 56.400 0.097 0.000 0.930 179 E CB -0.703 29.065 29.700 0.113 0.000 0.806 179 E HN 0.647 nan 8.360 nan 0.000 0.478 180 Q N 0.247 120.077 119.800 0.049 0.000 1.956 180 Q HA -0.171 4.168 4.340 -0.000 0.000 0.208 180 Q C 2.480 178.500 176.000 0.034 0.000 0.998 180 Q CA 1.781 57.605 55.803 0.035 0.000 0.855 180 Q CB -0.486 28.271 28.738 0.031 0.000 0.928 180 Q HN 0.350 nan 8.270 nan 0.000 0.418 181 I N 0.117 120.713 120.570 0.043 0.000 2.479 181 I HA -0.265 3.905 4.170 -0.000 0.000 0.258 181 I C 2.046 178.189 176.117 0.044 0.000 1.165 181 I CA 0.957 62.288 61.300 0.052 0.000 1.422 181 I CB 0.039 38.094 38.000 0.092 0.000 1.087 181 I HN 0.105 nan 8.210 nan 0.000 0.441 182 V N -0.061 119.868 119.914 0.025 0.000 2.725 182 V HA -0.097 4.023 4.120 -0.000 0.000 0.247 182 V C 2.066 178.166 176.094 0.011 0.000 1.058 182 V CA 0.950 63.254 62.300 0.007 0.000 1.080 182 V CB 0.015 31.827 31.823 -0.018 0.000 0.713 182 V HN 0.359 nan 8.190 nan 0.000 0.465 183 L N 0.371 121.602 121.223 0.013 0.000 2.141 183 L HA 0.079 4.419 4.340 -0.000 0.000 0.209 183 L C 1.156 178.033 176.870 0.012 0.000 1.094 183 L CA 1.159 56.005 54.840 0.011 0.000 0.763 183 L CB -1.017 41.050 42.059 0.013 0.000 0.908 183 L HN 0.231 nan 8.230 nan 0.000 0.437 184 I N -0.452 120.127 120.570 0.015 0.000 2.813 184 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 184 I C 1.359 177.484 176.117 0.013 0.000 1.196 184 I CA 0.608 61.916 61.300 0.013 0.000 1.421 184 I CB -0.544 37.465 38.000 0.015 0.000 1.365 184 I HN 0.374 nan 8.210 nan 0.000 0.591 185 G N 4.096 112.902 108.800 0.010 0.000 2.645 185 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.239 185 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.239 185 G C -0.019 174.887 174.900 0.010 0.000 1.331 185 G CA -0.262 44.844 45.100 0.010 0.000 0.890 185 G HN 0.742 nan 8.290 nan 0.000 0.572 186 S N 0.728 116.435 115.700 0.012 0.000 2.546 186 S HA 0.290 4.760 4.470 -0.000 0.000 0.290 186 S C 1.208 175.818 174.600 0.015 0.000 1.262 186 S CA 0.846 59.054 58.200 0.013 0.000 1.083 186 S CB 0.379 63.589 63.200 0.016 0.000 0.859 186 S HN 0.823 nan 8.310 nan 0.000 0.495 187 K N 1.836 122.243 120.400 0.012 0.000 2.911 187 K HA 0.111 4.431 4.320 -0.000 0.000 0.239 187 K C 0.611 177.221 176.600 0.017 0.000 1.090 187 K CA -0.349 55.945 56.287 0.012 0.000 1.225 187 K CB -0.702 31.801 32.500 0.004 0.000 1.087 187 K HN 0.469 nan 8.250 nan 0.000 0.464 188 T N -0.772 113.797 114.554 0.024 0.000 2.928 188 T HA 0.040 4.389 4.350 -0.000 0.000 0.305 188 T C 0.328 175.053 174.700 0.042 0.000 1.035 188 T CA -0.673 61.445 62.100 0.030 0.000 1.145 188 T CB 0.306 69.195 68.868 0.035 0.000 0.963 188 T HN 0.238 nan 8.240 nan 0.000 0.545 189 N N 1.920 120.645 118.700 0.042 0.000 2.453 189 N HA 0.295 5.035 4.740 -0.000 0.000 0.253 189 N C 1.473 177.029 175.510 0.078 0.000 1.252 189 N CA 1.441 54.527 53.050 0.059 0.000 0.917 189 N CB 0.536 39.059 38.487 0.059 0.000 1.117 189 N HN 1.181 nan 8.380 nan 0.000 0.442 190 G N 0.802 109.658 108.800 0.093 0.000 2.143 190 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 190 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 190 G C 0.223 175.246 174.900 0.204 0.000 0.991 190 G CA 0.439 45.597 45.100 0.097 0.000 0.689 190 G HN 0.653 nan 8.290 nan 0.000 0.522 191 K N 0.117 120.627 120.400 0.183 0.000 2.249 191 K HA 0.619 4.939 4.320 -0.000 0.000 0.280 191 K C 0.334 177.081 176.600 0.245 0.000 1.033 191 K CA -0.540 55.870 56.287 0.206 0.000 0.946 191 K CB 0.181 32.730 32.500 0.082 0.000 1.005 191 K HN 0.503 nan 8.250 nan 0.000 0.469 192 F N 3.004 122.963 119.950 0.016 0.000 2.692 192 F HA 0.710 5.237 4.527 -0.000 0.000 0.320 192 F C -1.613 174.205 175.800 0.030 0.000 1.123 192 F CA -1.434 56.568 58.000 0.003 0.000 0.961 192 F CB 0.854 39.851 39.000 -0.004 0.000 1.383 192 F HN 0.397 nan 8.300 nan 0.000 0.483 193 L N 0.821 122.028 121.223 -0.027 0.000 2.866 193 L HA 0.721 5.061 4.340 -0.000 0.000 0.262 193 L C -2.170 174.821 176.870 0.201 0.000 0.986 193 L CA -1.088 53.703 54.840 -0.082 0.000 0.925 193 L CB 2.410 44.145 42.059 -0.539 0.000 1.484 193 L HN 0.844 nan 8.230 nan 0.000 0.414 194 I N 0.867 121.669 120.570 0.386 0.000 2.509 194 I HA 0.675 4.845 4.170 -0.000 0.000 0.293 194 I C -0.803 175.645 176.117 0.551 0.000 1.020 194 I CA -0.713 60.870 61.300 0.472 0.000 1.088 194 I CB 1.863 40.213 38.000 0.583 0.000 1.267 194 I HN 0.781 nan 8.210 nan 0.000 0.430 195 R N 3.859 124.611 120.500 0.421 0.000 2.740 195 R HA 0.876 5.215 4.340 -0.000 0.000 0.282 195 R C -0.904 175.577 176.300 0.302 0.000 0.969 195 R CA -0.796 55.522 56.100 0.364 0.000 0.918 195 R CB 1.793 32.220 30.300 0.211 0.000 1.175 195 R HN 0.707 nan 8.270 nan 0.000 0.464 196 A N 2.092 125.014 122.820 0.170 0.000 2.328 196 A HA 0.329 4.649 4.320 -0.000 0.000 0.284 196 A C 0.036 177.615 177.584 -0.010 0.000 1.160 196 A CA -0.945 51.006 52.037 -0.143 0.000 0.818 196 A CB 0.326 19.108 19.000 -0.362 0.000 1.087 196 A HN 0.895 nan 8.150 nan 0.000 0.504 197 R N 0.776 121.289 120.500 0.022 0.000 2.359 197 R HA 0.373 4.713 4.340 -0.000 0.000 0.231 197 R C -1.249 175.062 176.300 0.018 0.000 0.913 197 R CA 0.196 56.322 56.100 0.044 0.000 1.075 197 R CB -0.076 30.269 30.300 0.076 0.000 1.087 197 R HN 0.640 nan 8.270 nan 0.000 0.515 198 D N -0.173 120.213 120.400 -0.024 0.000 2.625 198 D HA 0.064 4.703 4.640 -0.000 0.000 0.203 198 D C -0.304 175.957 176.300 -0.066 0.000 1.230 198 D CA -0.593 53.397 54.000 -0.017 0.000 0.784 198 D CB 0.897 41.712 40.800 0.024 0.000 1.936 198 D HN -0.042 nan 8.370 nan 0.000 0.522 199 N N 2.523 121.200 118.700 -0.038 0.000 1.645 199 N HA -0.384 4.356 4.740 -0.000 0.000 0.125 199 N C 0.917 176.397 175.510 -0.049 0.000 0.509 199 N CA 2.109 55.140 53.050 -0.031 0.000 0.797 199 N CB -0.371 38.123 38.487 0.013 0.000 0.729 199 N HN 0.556 nan 8.380 nan 0.000 1.336 200 N N 0.100 118.820 118.700 0.034 0.000 2.239 200 N HA 0.179 4.919 4.740 -0.000 0.000 0.208 200 N C 1.513 177.166 175.510 0.238 0.000 1.200 200 N CA 0.585 53.723 53.050 0.147 0.000 0.895 200 N CB 0.299 38.870 38.487 0.140 0.000 1.085 200 N HN 0.320 nan 8.380 nan 0.000 0.500 201 G N 0.305 109.195 108.800 0.149 0.000 2.877 201 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.211 201 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.211 201 G C 0.381 175.440 174.900 0.265 0.000 1.367 201 G CA 1.188 46.384 45.100 0.161 0.000 0.807 201 G HN 0.449 nan 8.290 nan 0.000 0.666 202 S N -1.938 113.922 115.700 0.267 0.000 2.638 202 S HA 0.777 5.247 4.470 -0.000 0.000 0.302 202 S C -1.000 173.910 174.600 0.516 0.000 1.096 202 S CA -0.921 57.510 58.200 0.384 0.000 0.953 202 S CB 2.065 65.392 63.200 0.211 0.000 1.107 202 S HN 0.322 nan 8.310 nan 0.000 0.503 203 Y N -0.134 120.222 120.300 0.093 0.000 3.123 203 Y HA 0.915 5.465 4.550 -0.000 0.000 0.305 203 Y C 0.327 176.305 175.900 0.130 0.000 1.560 203 Y CA -1.349 56.825 58.100 0.123 0.000 1.048 203 Y CB 0.648 39.183 38.460 0.125 0.000 1.380 203 Y HN 1.160 nan 8.280 nan 0.000 0.618 204 A N 0.371 123.411 122.820 0.365 0.000 2.589 204 A HA 0.621 4.941 4.320 -0.000 0.000 0.296 204 A C -2.265 175.476 177.584 0.261 0.000 1.062 204 A CA -0.620 51.577 52.037 0.268 0.000 0.686 204 A CB 1.648 20.786 19.000 0.231 0.000 1.282 204 A HN 0.614 nan 8.150 nan 0.000 0.404 205 L N 1.701 123.056 121.223 0.220 0.000 2.313 205 L HA 0.641 4.980 4.340 -0.000 0.000 0.283 205 L C -1.132 175.814 176.870 0.126 0.000 1.013 205 L CA -0.360 54.594 54.840 0.190 0.000 0.816 205 L CB 1.037 43.181 42.059 0.141 0.000 1.236 205 L HN 0.918 nan 8.230 nan 0.000 0.419 206 C N 5.984 125.334 119.300 0.083 0.000 2.455 206 C HA 0.757 5.217 4.460 -0.000 0.000 0.320 206 C C -0.002 174.989 174.990 0.001 0.000 1.226 206 C CA -1.043 57.923 59.018 -0.087 0.000 1.569 206 C CB 0.767 28.424 27.740 -0.139 0.000 2.200 206 C HN 0.794 nan 8.230 nan 0.000 0.491 207 L N 0.987 122.176 121.223 -0.057 0.000 2.479 207 L HA 0.884 5.224 4.340 -0.000 0.000 0.255 207 L C -1.503 175.366 176.870 -0.001 0.000 1.026 207 L CA -0.834 54.034 54.840 0.047 0.000 0.842 207 L CB 1.679 43.796 42.059 0.096 0.000 1.444 207 L HN 0.592 nan 8.230 nan 0.000 0.409 208 L N 2.054 123.308 121.223 0.052 0.000 2.275 208 L HA 0.576 4.915 4.340 -0.000 0.000 0.288 208 L C -1.043 175.895 176.870 0.113 0.000 1.046 208 L CA 0.407 55.277 54.840 0.050 0.000 0.805 208 L CB 0.811 42.896 42.059 0.043 0.000 1.193 208 L HN 0.776 nan 8.230 nan 0.000 0.426 209 H N 4.531 123.587 119.070 -0.023 0.000 3.013 209 H HA 0.373 4.929 4.556 -0.000 0.000 0.326 209 H C -0.984 174.335 175.328 -0.016 0.000 0.973 209 H CA -0.464 55.574 56.048 -0.017 0.000 1.369 209 H CB 0.667 30.415 29.762 -0.023 0.000 1.598 209 H HN 0.750 nan 8.280 nan 0.000 0.518 210 E N 3.890 123.937 120.200 -0.255 0.000 2.210 210 E HA -0.236 4.113 4.350 -0.000 0.000 0.201 210 E C 1.064 177.570 176.600 -0.156 0.000 1.339 210 E CA 1.118 57.359 56.400 -0.266 0.000 0.699 210 E CB -1.911 27.511 29.700 -0.463 0.000 1.126 210 E HN 1.212 nan 8.360 nan 0.000 0.355 211 G N 0.180 108.932 108.800 -0.079 0.000 2.205 211 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.269 211 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.269 211 G C 0.371 175.247 174.900 -0.041 0.000 0.977 211 G CA 1.385 46.457 45.100 -0.047 0.000 0.652 211 G HN 0.500 nan 8.290 nan 0.000 0.539 212 K N 0.162 120.528 120.400 -0.056 0.000 2.156 212 K HA 0.645 4.965 4.320 -0.000 0.000 0.271 212 K C 0.021 176.613 176.600 -0.013 0.000 0.995 212 K CA -0.702 55.567 56.287 -0.030 0.000 0.890 212 K CB 1.636 34.114 32.500 -0.037 0.000 1.073 212 K HN 0.072 nan 8.250 nan 0.000 0.454 213 V N 6.436 126.335 119.914 -0.025 0.000 2.432 213 V HA 0.327 4.447 4.120 -0.000 0.000 0.275 213 V C -0.580 175.415 176.094 -0.165 0.000 1.043 213 V CA -0.550 61.696 62.300 -0.090 0.000 0.925 213 V CB 0.738 32.516 31.823 -0.075 0.000 0.985 213 V HN 0.684 nan 8.190 nan 0.000 0.466 214 L N 6.574 127.637 121.223 -0.267 0.000 2.341 214 L HA 0.586 4.926 4.340 -0.000 0.000 0.278 214 L C -0.539 176.022 176.870 -0.516 0.000 1.005 214 L CA -0.575 54.057 54.840 -0.347 0.000 0.818 214 L CB 1.514 43.379 42.059 -0.322 0.000 1.259 214 L HN 0.580 nan 8.230 nan 0.000 0.418 215 H N 3.531 122.446 119.070 -0.259 0.000 2.551 215 H HA 0.322 4.878 4.556 -0.000 0.000 0.321 215 H C -1.337 173.864 175.328 -0.211 0.000 1.028 215 H CA -0.481 55.475 56.048 -0.153 0.000 1.215 215 H CB 1.281 31.005 29.762 -0.064 0.000 1.414 215 H HN 0.350 nan 8.280 nan 0.000 0.480 216 Y N 1.602 121.953 120.300 0.085 0.000 2.352 216 Y HA 0.229 4.779 4.550 -0.000 0.000 0.339 216 Y C 0.849 176.788 175.900 0.065 0.000 0.992 216 Y CA -0.754 57.368 58.100 0.036 0.000 1.100 216 Y CB 1.349 39.776 38.460 -0.055 0.000 1.192 216 Y HN 0.453 nan 8.280 nan 0.000 0.458 217 R N 3.523 124.169 120.500 0.243 0.000 2.490 217 R HA 0.568 4.908 4.340 -0.000 0.000 0.280 217 R C -1.185 175.206 176.300 0.151 0.000 1.077 217 R CA -0.011 56.194 56.100 0.175 0.000 1.065 217 R CB 0.366 30.750 30.300 0.139 0.000 1.003 217 R HN 0.779 nan 8.270 nan 0.000 0.470 218 I N 3.165 123.826 120.570 0.152 0.000 2.689 218 I HA 0.333 4.503 4.170 -0.000 0.000 0.299 218 I C -1.236 174.960 176.117 0.131 0.000 1.059 218 I CA -0.864 60.511 61.300 0.124 0.000 1.055 218 I CB 2.398 40.462 38.000 0.106 0.000 1.243 218 I HN 0.738 nan 8.210 nan 0.000 0.425 219 D N 3.692 124.153 120.400 0.102 0.000 2.609 219 D HA 0.275 4.915 4.640 -0.000 0.000 0.239 219 D C -1.013 175.332 176.300 0.075 0.000 1.229 219 D CA -0.909 53.153 54.000 0.103 0.000 0.808 219 D CB 1.394 42.251 40.800 0.095 0.000 1.448 219 D HN 0.221 nan 8.370 nan 0.000 0.433 220 K N 1.065 121.512 120.400 0.077 0.000 2.262 220 K HA 0.270 4.590 4.320 -0.000 0.000 0.282 220 K C -0.489 176.142 176.600 0.053 0.000 1.066 220 K CA -0.603 55.717 56.287 0.055 0.000 0.901 220 K CB 0.478 33.015 32.500 0.062 0.000 1.089 220 K HN 0.503 nan 8.250 nan 0.000 0.476 221 D N 4.054 124.481 120.400 0.045 0.000 2.433 221 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 221 D C 1.288 177.605 176.300 0.029 0.000 1.226 221 D CA 0.027 54.051 54.000 0.040 0.000 1.015 221 D CB 0.513 41.337 40.800 0.039 0.000 1.091 221 D HN 0.438 nan 8.370 nan 0.000 0.527 222 K N -0.177 120.238 120.400 0.025 0.000 2.117 222 K HA -0.215 4.105 4.320 -0.000 0.000 0.215 222 K C 2.008 178.613 176.600 0.008 0.000 1.053 222 K CA 2.892 59.189 56.287 0.017 0.000 0.935 222 K CB -2.241 30.267 32.500 0.014 0.000 0.719 222 K HN 0.722 nan 8.250 nan 0.000 0.460 223 T N -1.164 113.391 114.554 0.002 0.000 3.163 223 T HA 0.340 4.690 4.350 -0.000 0.000 0.260 223 T C 1.500 176.190 174.700 -0.018 0.000 1.156 223 T CA 0.808 62.899 62.100 -0.014 0.000 1.072 223 T CB -0.335 68.517 68.868 -0.027 0.000 0.937 223 T HN 1.526 nan 8.240 nan 0.000 0.528 224 G N 1.330 110.129 108.800 -0.002 0.000 2.149 224 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 224 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 224 G C -0.126 174.770 174.900 -0.006 0.000 1.018 224 G CA -0.169 44.930 45.100 -0.002 0.000 0.728 224 G HN 0.509 nan 8.290 nan 0.000 0.508 225 K N 0.203 120.608 120.400 0.008 0.000 2.339 225 K HA 0.608 4.928 4.320 -0.000 0.000 0.264 225 K C 0.394 177.026 176.600 0.054 0.000 0.986 225 K CA -0.942 55.363 56.287 0.030 0.000 0.866 225 K CB 0.822 33.342 32.500 0.033 0.000 1.103 225 K HN 0.078 nan 8.250 nan 0.000 0.441 226 L N 2.125 123.386 121.223 0.064 0.000 2.397 226 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 226 L C 0.283 177.253 176.870 0.167 0.000 1.148 226 L CA -0.147 54.733 54.840 0.067 0.000 0.825 226 L CB 0.549 42.594 42.059 -0.023 0.000 1.117 226 L HN 0.673 nan 8.230 nan 0.000 0.456 227 S N 2.920 118.708 115.700 0.148 0.000 2.582 227 S HA 0.473 4.943 4.470 -0.000 0.000 0.287 227 S C -0.658 174.032 174.600 0.150 0.000 1.146 227 S CA -0.826 57.490 58.200 0.194 0.000 0.941 227 S CB 0.434 63.714 63.200 0.133 0.000 1.115 227 S HN 0.488 nan 8.310 nan 0.000 0.458 228 I N 4.029 124.704 120.570 0.175 0.000 2.815 228 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 228 I C -1.903 174.270 176.117 0.094 0.000 1.209 228 I CA -1.508 59.855 61.300 0.105 0.000 1.431 228 I CB 0.691 38.721 38.000 0.050 0.000 1.351 228 I HN 0.516 nan 8.210 nan 0.000 0.585 229 P HA -0.021 nan 4.420 nan 0.000 0.263 229 P C -0.232 177.103 177.300 0.059 0.000 1.195 229 P CA 0.511 63.653 63.100 0.070 0.000 0.762 229 P CB 0.336 32.079 31.700 0.071 0.000 0.799 230 E N -0.613 119.620 120.200 0.054 0.000 3.927 230 E HA -0.145 4.205 4.350 -0.000 0.000 0.330 230 E C 0.634 177.265 176.600 0.051 0.000 0.751 230 E CA 1.454 57.881 56.400 0.044 0.000 1.254 230 E CB -2.145 27.578 29.700 0.038 0.000 1.643 230 E HN 0.656 nan 8.360 nan 0.000 0.430 231 G N -0.019 108.828 108.800 0.078 0.000 2.537 231 G HA2 0.617 4.577 3.960 -0.000 0.000 0.323 231 G HA3 0.617 4.577 3.960 -0.000 0.000 0.323 231 G C 0.146 175.097 174.900 0.084 0.000 1.207 231 G CA -0.002 45.171 45.100 0.122 0.000 0.976 231 G HN 0.349 nan 8.290 nan 0.000 0.487 232 K N 0.047 120.471 120.400 0.041 0.000 2.443 232 K HA 0.229 4.549 4.320 -0.000 0.000 0.268 232 K C 0.295 176.781 176.600 -0.190 0.000 0.971 232 K CA 0.582 56.748 56.287 -0.200 0.000 0.902 232 K CB -0.142 32.089 32.500 -0.448 0.000 0.950 232 K HN 0.666 nan 8.250 nan 0.000 0.525 233 K N 0.509 120.623 120.400 -0.477 0.000 2.471 233 K HA 0.597 4.917 4.320 -0.000 0.000 0.252 233 K C -1.393 174.890 176.600 -0.528 0.000 0.938 233 K CA -0.595 55.535 56.287 -0.262 0.000 0.796 233 K CB 1.365 33.837 32.500 -0.046 0.000 1.161 233 K HN 0.446 nan 8.250 nan 0.000 0.425 234 F N 0.343 120.299 119.950 0.011 0.000 2.598 234 F HA 0.274 4.801 4.527 -0.000 0.000 0.327 234 F C 1.256 177.081 175.800 0.041 0.000 1.057 234 F CA -1.054 56.964 58.000 0.031 0.000 0.957 234 F CB 0.951 39.945 39.000 -0.009 0.000 1.278 234 F HN 0.429 nan 8.300 nan 0.000 0.484 235 D N -0.233 120.314 120.400 0.245 0.000 2.113 235 D HA -0.003 4.636 4.640 -0.000 0.000 0.206 235 D C 1.001 177.323 176.300 0.036 0.000 0.979 235 D CA 1.667 55.723 54.000 0.093 0.000 0.862 235 D CB -0.134 40.693 40.800 0.045 0.000 1.013 235 D HN 0.613 nan 8.370 nan 0.000 0.455 236 T N -2.122 112.455 114.554 0.037 0.000 2.923 236 T HA 0.435 4.784 4.350 -0.000 0.000 0.281 236 T C 1.391 176.096 174.700 0.009 0.000 0.995 236 T CA -0.675 61.383 62.100 -0.071 0.000 0.985 236 T CB 0.999 69.731 68.868 -0.227 0.000 1.114 236 T HN -0.059 nan 8.240 nan 0.000 0.548 237 L N -0.234 120.942 121.223 -0.079 0.000 2.168 237 L HA 0.157 4.497 4.340 -0.000 0.000 0.203 237 L C 2.730 179.683 176.870 0.139 0.000 1.078 237 L CA 0.434 55.234 54.840 -0.067 0.000 0.780 237 L CB -0.676 41.344 42.059 -0.065 0.000 0.939 237 L HN 0.860 nan 8.230 nan 0.000 0.451 238 W N 1.942 123.310 121.300 0.114 0.000 2.296 238 W HA -0.268 4.391 4.660 -0.000 0.000 0.296 238 W C 1.780 178.373 176.519 0.122 0.000 1.220 238 W CA 1.608 59.104 57.345 0.251 0.000 1.223 238 W CB -1.048 28.499 29.460 0.145 0.000 1.139 238 W HN 0.326 nan 8.180 nan 0.000 0.534 239 Q N 0.448 120.612 119.800 0.605 0.000 2.036 239 Q HA -0.087 4.253 4.340 -0.000 0.000 0.195 239 Q C 2.639 178.635 176.000 -0.007 0.000 0.971 239 Q CA 1.339 57.368 55.803 0.377 0.000 0.826 239 Q CB -0.663 28.416 28.738 0.567 0.000 0.896 239 Q HN 0.397 nan 8.270 nan 0.000 0.449 240 L N 0.703 121.663 121.223 -0.438 0.000 1.997 240 L HA -0.311 4.029 4.340 -0.000 0.000 0.227 240 L C 2.238 178.760 176.870 -0.579 0.000 1.087 240 L CA 1.670 55.694 54.840 -1.359 0.000 0.797 240 L CB -0.618 40.880 42.059 -0.934 0.000 0.902 240 L HN 0.058 nan 8.230 nan 0.000 0.441 241 V N 0.072 119.741 119.914 -0.409 0.000 2.215 241 V HA -0.378 3.742 4.120 -0.000 0.000 0.246 241 V C 2.581 178.499 176.094 -0.293 0.000 1.047 241 V CA 2.318 64.357 62.300 -0.434 0.000 0.999 241 V CB -0.802 30.542 31.823 -0.798 0.000 0.635 241 V HN 0.636 nan 8.190 nan 0.000 0.450 242 E N -0.928 119.135 120.200 -0.229 0.000 2.271 242 E HA -0.351 3.998 4.350 -0.000 0.000 0.209 242 E C 2.061 178.614 176.600 -0.078 0.000 1.046 242 E CA 2.280 58.589 56.400 -0.152 0.000 0.840 242 E CB -0.272 29.369 29.700 -0.097 0.000 0.738 242 E HN 0.849 nan 8.360 nan 0.000 0.470 243 H N -1.368 117.612 119.070 -0.150 0.000 2.287 243 H HA -0.097 4.458 4.556 -0.000 0.000 0.309 243 H C 1.724 177.014 175.328 -0.064 0.000 1.059 243 H CA 1.317 57.302 56.048 -0.104 0.000 1.357 243 H CB -0.427 29.311 29.762 -0.040 0.000 1.409 243 H HN 0.143 nan 8.280 nan 0.000 0.515 244 Y N 1.714 121.827 120.300 -0.312 0.000 2.384 244 Y HA -0.099 4.451 4.550 -0.000 0.000 0.289 244 Y C 2.505 178.185 175.900 -0.366 0.000 1.152 244 Y CA 1.269 59.127 58.100 -0.403 0.000 1.258 244 Y CB -0.099 38.180 38.460 -0.302 0.000 0.979 244 Y HN 0.177 nan 8.280 nan 0.000 0.549 245 S N -0.993 114.588 115.700 -0.198 0.000 2.803 245 S HA -0.019 4.450 4.470 -0.000 0.000 0.228 245 S C 0.729 175.260 174.600 -0.116 0.000 0.953 245 S CA 0.181 58.232 58.200 -0.247 0.000 0.983 245 S CB -0.589 62.427 63.200 -0.307 0.000 0.784 245 S HN 0.672 nan 8.310 nan 0.000 0.498 246 Y N 1.094 121.238 120.300 -0.260 0.000 2.619 246 Y HA 0.432 4.982 4.550 -0.000 0.000 0.273 246 Y C -0.143 175.619 175.900 -0.230 0.000 1.175 246 Y CA -0.219 57.746 58.100 -0.225 0.000 1.157 246 Y CB 0.553 38.882 38.460 -0.218 0.000 1.329 246 Y HN 0.063 nan 8.280 nan 0.000 0.503 247 K N 0.502 120.639 120.400 -0.438 0.000 2.525 247 K HA 0.613 4.933 4.320 -0.000 0.000 0.254 247 K C 0.106 176.558 176.600 -0.248 0.000 0.934 247 K CA 0.125 56.142 56.287 -0.452 0.000 0.802 247 K CB 1.957 34.220 32.500 -0.395 0.000 1.295 247 K HN 0.083 nan 8.250 nan 0.000 0.433 248 A N 2.721 125.446 122.820 -0.157 0.000 1.883 248 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 248 A C 0.785 178.424 177.584 0.090 0.000 1.186 248 A CA 2.165 54.176 52.037 -0.044 0.000 0.624 248 A CB -0.937 18.015 19.000 -0.080 0.000 0.822 248 A HN 1.115 nan 8.150 nan 0.000 0.444 249 D N -3.207 117.202 120.400 0.016 0.000 2.702 249 D HA -0.080 4.560 4.640 -0.000 0.000 0.233 249 D C 0.827 177.221 176.300 0.156 0.000 1.164 249 D CA 2.111 56.163 54.000 0.086 0.000 0.638 249 D CB -1.327 39.535 40.800 0.104 0.000 1.041 249 D HN 1.382 nan 8.370 nan 0.000 0.422 250 G N -1.952 106.877 108.800 0.048 0.000 2.796 250 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.198 250 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.198 250 G C 0.464 175.289 174.900 -0.125 0.000 1.062 250 G CA -0.147 44.944 45.100 -0.016 0.000 0.752 250 G HN 0.500 nan 8.290 nan 0.000 0.487 251 L N 1.665 122.761 121.223 -0.212 0.000 2.483 251 L HA 0.239 4.579 4.340 -0.000 0.000 0.275 251 L C 1.994 178.802 176.870 -0.104 0.000 1.220 251 L CA -0.819 53.846 54.840 -0.292 0.000 0.833 251 L CB 0.208 42.066 42.059 -0.336 0.000 1.102 251 L HN 0.103 nan 8.230 nan 0.000 0.490 252 L N 1.305 122.514 121.223 -0.024 0.000 2.450 252 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 252 L C 0.975 177.704 176.870 -0.235 0.000 1.149 252 L CA 1.439 56.176 54.840 -0.172 0.000 0.816 252 L CB -1.174 40.663 42.059 -0.370 0.000 0.932 252 L HN 0.890 nan 8.230 nan 0.000 0.449 253 R N -3.046 117.353 120.500 -0.168 0.000 2.855 253 R HA 0.388 4.728 4.340 -0.000 0.000 0.274 253 R C -1.581 174.643 176.300 -0.126 0.000 0.997 253 R CA -0.523 55.495 56.100 -0.137 0.000 0.856 253 R CB 1.088 31.315 30.300 -0.122 0.000 1.378 253 R HN -0.282 nan 8.270 nan 0.000 0.462 254 V N 1.891 121.731 119.914 -0.123 0.000 2.834 254 V HA 0.546 4.666 4.120 -0.000 0.000 0.313 254 V C -0.322 175.665 176.094 -0.179 0.000 1.060 254 V CA -1.000 61.206 62.300 -0.156 0.000 0.989 254 V CB 1.437 33.160 31.823 -0.167 0.000 1.041 254 V HN 0.633 nan 8.190 nan 0.000 0.459 255 L N 5.261 126.299 121.223 -0.308 0.000 2.439 255 L HA 0.419 4.758 4.340 -0.000 0.000 0.269 255 L C 1.237 177.938 176.870 -0.282 0.000 1.179 255 L CA 0.422 54.959 54.840 -0.504 0.000 0.828 255 L CB 0.937 42.263 42.059 -1.222 0.000 1.106 255 L HN 1.003 nan 8.230 nan 0.000 0.467 256 T N -1.051 113.490 114.554 -0.022 0.000 3.257 256 T HA 0.270 4.620 4.350 -0.000 0.000 0.176 256 T C 0.307 175.219 174.700 0.354 0.000 0.892 256 T CA 0.136 62.306 62.100 0.116 0.000 1.147 256 T CB 0.071 69.007 68.868 0.114 0.000 1.840 256 T HN 0.347 nan 8.240 nan 0.000 0.375 257 V N 1.424 121.567 119.914 0.382 0.000 2.472 257 V HA 0.656 4.776 4.120 -0.000 0.000 0.290 257 V C -2.861 173.296 176.094 0.105 0.000 1.037 257 V CA -2.996 59.482 62.300 0.297 0.000 0.908 257 V CB 1.102 33.008 31.823 0.138 0.000 0.985 257 V HN 0.454 nan 8.190 nan 0.000 0.454 258 P HA 0.093 nan 4.420 nan 0.000 0.268 258 P C 0.369 177.557 177.300 -0.186 0.000 1.282 258 P CA -0.011 62.837 63.100 -0.419 0.000 0.880 258 P CB 0.320 32.046 31.700 0.044 0.000 0.971 259 C N 4.612 123.759 119.300 -0.256 0.000 2.550 259 C HA -0.010 4.450 4.460 -0.000 0.000 0.406 259 C C 0.920 175.985 174.990 0.124 0.000 1.366 259 C CA 0.325 59.309 59.018 -0.056 0.000 1.712 259 C CB -1.030 26.645 27.740 -0.108 0.000 2.613 259 C HN 0.507 nan 8.230 nan 0.000 0.608 260 Q N 2.783 122.647 119.800 0.106 0.000 2.293 260 Q HA 0.524 4.863 4.340 -0.000 0.000 0.251 260 Q C 0.124 176.126 176.000 0.004 0.000 0.930 260 Q CA 0.396 56.234 55.803 0.059 0.000 0.893 260 Q CB 1.007 29.749 28.738 0.007 0.000 1.215 260 Q HN 0.932 nan 8.270 nan 0.000 0.425 261 K N 3.628 123.848 120.400 -0.300 0.000 2.174 261 K HA 0.479 4.799 4.320 -0.000 0.000 0.275 261 K C 0.280 176.734 176.600 -0.243 0.000 1.015 261 K CA -0.355 55.602 56.287 -0.549 0.000 0.933 261 K CB -0.112 31.881 32.500 -0.845 0.000 1.025 261 K HN 0.744 nan 8.250 nan 0.000 0.463 262 I N 0.000 120.464 120.570 -0.177 0.000 2.984 262 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 262 I CA 0.000 61.237 61.300 -0.105 0.000 1.566 262 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494