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 2v10_1_C DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSEXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.908 174.900 0.014 0.000 0.946 4 G CA 0.000 45.105 45.100 0.009 0.000 0.502 5 N N -0.255 118.453 118.700 0.014 0.000 2.946 5 N HA 0.464 5.204 4.740 0.000 0.000 0.213 5 N C -1.546 173.975 175.510 0.018 0.000 1.440 5 N CA -0.191 52.870 53.050 0.018 0.000 0.745 5 N CB 0.990 39.487 38.487 0.017 0.000 1.471 5 N HN 0.527 nan 8.380 nan 0.000 0.569 6 T N 0.460 115.027 114.554 0.022 0.000 2.916 6 T HA 0.484 4.834 4.350 0.000 0.000 0.305 6 T C -0.931 173.789 174.700 0.034 0.000 1.119 6 T CA -0.309 61.805 62.100 0.023 0.000 1.008 6 T CB 2.181 71.059 68.868 0.018 0.000 1.129 6 T HN 0.026 nan 8.240 nan 0.000 0.480 7 T N 1.786 116.361 114.554 0.035 0.000 2.916 7 T HA 0.770 5.120 4.350 0.000 0.000 0.305 7 T C -1.029 173.695 174.700 0.040 0.000 1.119 7 T CA -0.610 61.518 62.100 0.048 0.000 1.008 7 T CB 1.708 70.607 68.868 0.051 0.000 1.129 7 T HN 0.606 nan 8.240 nan 0.000 0.480 8 S N 1.135 116.862 115.700 0.044 0.000 2.579 8 S HA 0.849 5.319 4.470 0.000 0.000 0.272 8 S C -1.215 173.384 174.600 -0.001 0.000 1.141 8 S CA -1.002 57.210 58.200 0.021 0.000 0.843 8 S CB 1.968 65.175 63.200 0.012 0.000 1.122 8 S HN 0.828 nan 8.310 nan 0.000 0.468 9 S N 0.327 116.012 115.700 -0.024 0.000 2.540 9 S HA 0.773 5.243 4.470 0.000 0.000 0.275 9 S C -0.651 173.886 174.600 -0.105 0.000 1.123 9 S CA -0.787 57.374 58.200 -0.064 0.000 0.907 9 S CB 1.159 64.351 63.200 -0.012 0.000 1.081 9 S HN 0.491 nan 8.310 nan 0.000 0.476 10 V N 1.883 121.671 119.914 -0.210 0.000 3.096 10 V HA 0.577 4.697 4.120 0.000 0.000 0.319 10 V C -0.197 175.835 176.094 -0.103 0.000 1.082 10 V CA -0.939 61.256 62.300 -0.176 0.000 1.022 10 V CB 1.243 32.854 31.823 -0.353 0.000 1.103 10 V HN 0.881 nan 8.190 nan 0.000 0.455 11 I N 1.747 122.302 120.570 -0.025 0.000 2.377 11 I HA 0.471 4.642 4.170 0.000 0.000 0.293 11 I C -0.542 175.596 176.117 0.034 0.000 0.987 11 I CA 0.053 61.365 61.300 0.021 0.000 1.185 11 I CB 1.346 39.371 38.000 0.042 0.000 1.341 11 I HN 0.396 nan 8.210 nan 0.000 0.455 12 L N 4.506 125.757 121.223 0.048 0.000 2.319 12 L HA 0.640 4.980 4.340 0.000 0.000 0.267 12 L C -0.116 176.696 176.870 -0.096 0.000 1.011 12 L CA -0.795 54.057 54.840 0.020 0.000 0.818 12 L CB 1.670 43.794 42.059 0.108 0.000 1.316 12 L HN 0.356 nan 8.230 nan 0.000 0.432 13 T N 1.034 115.384 114.554 -0.340 0.000 2.829 13 T HA 0.244 4.594 4.350 0.000 0.000 0.282 13 T C -0.385 173.977 174.700 -0.563 0.000 0.990 13 T CA -0.372 61.459 62.100 -0.449 0.000 1.028 13 T CB 0.863 69.394 68.868 -0.561 0.000 0.951 13 T HN 0.503 nan 8.240 nan 0.000 0.460 14 N N 2.383 120.819 118.700 -0.441 0.000 2.438 14 N HA 0.181 4.921 4.740 0.000 0.000 0.282 14 N C -1.710 173.573 175.510 -0.379 0.000 1.037 14 N CA -0.495 52.130 53.050 -0.708 0.000 0.942 14 N CB 0.525 38.590 38.487 -0.703 0.000 1.136 14 N HN 0.649 nan 8.380 nan 0.000 0.481 15 Y N 5.135 125.156 120.300 -0.464 0.000 2.376 15 Y HA 0.303 4.853 4.550 0.000 0.000 0.326 15 Y C 0.545 176.332 175.900 -0.188 0.000 0.970 15 Y CA -0.517 57.467 58.100 -0.194 0.000 1.248 15 Y CB 0.526 38.999 38.460 0.021 0.000 1.117 15 Y HN 0.649 nan 8.280 nan 0.000 0.476 16 M N 4.474 123.779 119.600 -0.492 0.000 2.612 16 M HA -0.384 4.097 4.480 0.000 0.000 0.194 16 M C -0.103 176.095 176.300 -0.170 0.000 0.530 16 M CA 1.548 56.622 55.300 -0.378 0.000 0.548 16 M CB -1.202 31.082 32.600 -0.527 0.000 2.013 16 M HN 0.867 nan 8.290 nan 0.000 0.711 17 D N -2.005 118.284 120.400 -0.184 0.000 3.077 17 D HA -0.185 4.455 4.640 0.000 0.000 0.217 17 D C 1.108 177.439 176.300 0.052 0.000 1.162 17 D CA 2.017 56.005 54.000 -0.021 0.000 0.943 17 D CB -1.117 39.837 40.800 0.256 0.000 1.122 17 D HN 0.832 nan 8.370 nan 0.000 0.413 18 T N -4.696 109.827 114.554 -0.050 0.000 2.959 18 T HA 0.225 4.575 4.350 0.000 0.000 0.254 18 T C 0.633 175.353 174.700 0.034 0.000 1.003 18 T CA -0.133 61.944 62.100 -0.039 0.000 0.950 18 T CB 0.808 69.617 68.868 -0.098 0.000 1.090 18 T HN 0.113 nan 8.240 nan 0.000 0.503 19 Q N 0.364 120.202 119.800 0.063 0.000 2.269 19 Q HA 0.432 4.772 4.340 0.000 0.000 0.263 19 Q C -2.088 173.923 176.000 0.019 0.000 0.983 19 Q CA -0.630 55.273 55.803 0.166 0.000 0.777 19 Q CB 1.980 30.928 28.738 0.350 0.000 1.273 19 Q HN 0.433 nan 8.270 nan 0.000 0.440 20 Y N 2.936 123.190 120.300 -0.076 0.000 2.402 20 Y HA 0.337 4.887 4.550 0.000 0.000 0.332 20 Y C -0.692 175.173 175.900 -0.058 0.000 0.960 20 Y CA -0.754 57.201 58.100 -0.242 0.000 1.228 20 Y CB 0.600 38.645 38.460 -0.691 0.000 1.120 20 Y HN 0.454 nan 8.280 nan 0.000 0.491 21 Y N 0.293 120.637 120.300 0.072 0.000 2.562 21 Y HA 1.026 5.576 4.550 0.000 0.000 0.343 21 Y C 0.057 176.056 175.900 0.165 0.000 1.025 21 Y CA -1.704 56.439 58.100 0.071 0.000 1.082 21 Y CB 1.400 39.881 38.460 0.036 0.000 1.264 21 Y HN 0.550 nan 8.280 nan 0.000 0.478 22 G N 0.098 109.143 108.800 0.407 0.000 3.105 22 G HA2 0.648 4.608 3.960 0.000 0.000 0.277 22 G HA3 0.648 4.608 3.960 0.000 0.000 0.277 22 G C -1.712 173.404 174.900 0.360 0.000 1.375 22 G CA -1.287 44.064 45.100 0.417 0.000 0.962 22 G HN 0.661 nan 8.290 nan 0.000 0.541 23 E N -0.507 119.871 120.200 0.296 0.000 2.248 23 E HA 0.504 4.855 4.350 0.000 0.000 0.267 23 E C -0.759 175.955 176.600 0.190 0.000 0.877 23 E CA -0.546 55.975 56.400 0.202 0.000 0.759 23 E CB 2.710 32.495 29.700 0.141 0.000 1.182 23 E HN 0.613 nan 8.360 nan 0.000 0.418 24 I N -2.250 118.404 120.570 0.141 0.000 3.108 24 I HA 0.833 5.003 4.170 0.000 0.000 0.312 24 I C -0.139 176.028 176.117 0.082 0.000 1.095 24 I CA -1.151 60.218 61.300 0.115 0.000 1.000 24 I CB 2.314 40.365 38.000 0.086 0.000 1.229 24 I HN 0.473 nan 8.210 nan 0.000 0.454 25 G N 4.578 113.414 108.800 0.061 0.000 2.675 25 G HA2 0.614 4.574 3.960 0.000 0.000 0.297 25 G HA3 0.614 4.574 3.960 0.000 0.000 0.297 25 G C -0.726 174.212 174.900 0.064 0.000 1.399 25 G CA -0.460 44.669 45.100 0.049 0.000 0.981 25 G HN 0.459 nan 8.290 nan 0.000 0.519 26 I N 1.762 122.400 120.570 0.113 0.000 2.396 26 I HA 0.667 4.837 4.170 0.000 0.000 0.292 26 I C 0.879 177.158 176.117 0.269 0.000 0.999 26 I CA -0.151 61.195 61.300 0.076 0.000 1.310 26 I CB 0.486 38.393 38.000 -0.155 0.000 1.404 26 I HN 0.910 nan 8.210 nan 0.000 0.496 27 G N 4.391 113.351 108.800 0.267 0.000 2.777 27 G HA2 -0.132 3.829 3.960 0.000 0.000 0.686 27 G HA3 -0.132 3.829 3.960 0.000 0.000 0.686 27 G C -0.408 174.609 174.900 0.195 0.000 1.177 27 G CA -0.938 44.358 45.100 0.327 0.000 0.775 27 G HN 0.705 nan 8.290 nan 0.000 0.613 28 T N 4.379 119.039 114.554 0.177 0.000 2.929 28 T HA 0.578 4.928 4.350 0.000 0.000 0.331 28 T C -1.964 172.788 174.700 0.086 0.000 1.120 28 T CA -0.816 61.352 62.100 0.114 0.000 0.973 28 T CB 1.498 70.429 68.868 0.105 0.000 1.036 28 T HN 0.632 nan 8.240 nan 0.000 0.502 29 P HA 0.209 nan 4.420 nan 0.000 0.266 29 P C -2.677 174.655 177.300 0.053 0.000 1.195 29 P CA -1.477 61.648 63.100 0.041 0.000 0.768 29 P CB -0.416 31.294 31.700 0.016 0.000 0.838 30 P HA 0.099 nan 4.420 nan 0.000 0.266 30 P C -0.476 176.818 177.300 -0.010 0.000 1.195 30 P CA 0.423 63.547 63.100 0.039 0.000 0.768 30 P CB 0.381 32.088 31.700 0.011 0.000 0.838 31 Q N 0.802 120.592 119.800 -0.017 0.000 2.322 31 Q HA 0.404 4.745 4.340 0.000 0.000 0.265 31 Q C -0.567 175.112 176.000 -0.536 0.000 0.985 31 Q CA -0.349 55.324 55.803 -0.217 0.000 0.849 31 Q CB 1.468 30.233 28.738 0.045 0.000 1.274 31 Q HN 0.297 nan 8.270 nan 0.000 0.449 32 T N 3.400 117.558 114.554 -0.660 0.000 2.758 32 T HA 0.555 4.905 4.350 0.000 0.000 0.285 32 T C -1.057 173.198 174.700 -0.742 0.000 0.981 32 T CA -0.160 61.618 62.100 -0.535 0.000 0.965 32 T CB 0.194 68.925 68.868 -0.229 0.000 0.927 32 T HN 0.280 nan 8.240 nan 0.000 0.448 33 F N 1.692 121.635 119.950 -0.012 0.000 2.561 33 F HA 0.515 5.043 4.527 0.000 0.000 0.321 33 F C 0.608 176.389 175.800 -0.033 0.000 1.065 33 F CA -1.346 56.636 58.000 -0.030 0.000 0.934 33 F CB 1.804 40.753 39.000 -0.084 0.000 1.215 33 F HN 0.143 nan 8.300 nan 0.000 0.471 34 K N 2.120 122.630 120.400 0.183 0.000 2.234 34 K HA 0.652 4.973 4.320 0.000 0.000 0.282 34 K C -0.992 175.622 176.600 0.022 0.000 1.039 34 K CA -0.568 55.786 56.287 0.111 0.000 0.928 34 K CB 1.597 34.098 32.500 0.002 0.000 1.039 34 K HN 0.480 nan 8.250 nan 0.000 0.470 35 V N -0.925 118.965 119.914 -0.040 0.000 3.188 35 V HA 0.486 4.607 4.120 0.000 0.000 0.305 35 V C -0.697 175.141 176.094 -0.427 0.000 1.232 35 V CA -1.183 60.932 62.300 -0.308 0.000 1.043 35 V CB 1.771 33.264 31.823 -0.550 0.000 1.068 35 V HN 0.344 nan 8.190 nan 0.000 0.439 36 V N 1.929 121.456 119.914 -0.644 0.000 2.465 36 V HA 0.468 4.588 4.120 0.000 0.000 0.279 36 V C -0.518 175.275 176.094 -0.502 0.000 1.045 36 V CA 0.013 62.004 62.300 -0.516 0.000 0.938 36 V CB 0.891 32.240 31.823 -0.790 0.000 0.986 36 V HN 0.702 nan 8.190 nan 0.000 0.467 37 F N 2.757 122.689 119.950 -0.030 0.000 2.335 37 F HA 0.354 4.881 4.527 0.000 0.000 0.365 37 F C 0.394 176.201 175.800 0.011 0.000 1.122 37 F CA -0.541 57.452 58.000 -0.012 0.000 1.151 37 F CB 0.756 39.770 39.000 0.023 0.000 1.282 37 F HN 0.433 nan 8.300 nan 0.000 0.513 38 D N 1.883 122.261 120.400 -0.037 0.000 2.359 38 D HA 0.112 4.752 4.640 0.000 0.000 0.230 38 D C 1.008 177.223 176.300 -0.140 0.000 1.118 38 D CA -0.183 53.757 54.000 -0.099 0.000 0.844 38 D CB 1.131 41.870 40.800 -0.101 0.000 1.059 38 D HN 0.534 nan 8.370 nan 0.000 0.493 39 T N 0.068 114.467 114.554 -0.258 0.000 3.252 39 T HA 0.169 4.519 4.350 0.000 0.000 0.250 39 T C 1.536 176.252 174.700 0.027 0.000 1.123 39 T CA -0.006 61.963 62.100 -0.217 0.000 1.006 39 T CB 0.165 68.667 68.868 -0.609 0.000 0.992 39 T HN 0.296 nan 8.240 nan 0.000 0.547 40 G N 1.028 109.846 108.800 0.029 0.000 2.880 40 G HA2 0.361 4.322 3.960 0.000 0.000 0.209 40 G HA3 0.361 4.322 3.960 0.000 0.000 0.209 40 G C 0.463 175.459 174.900 0.159 0.000 1.157 40 G CA 0.212 45.380 45.100 0.113 0.000 0.779 40 G HN 0.744 nan 8.290 nan 0.000 0.539 41 S N -1.918 113.869 115.700 0.146 0.000 2.685 41 S HA 0.627 5.097 4.470 0.000 0.000 0.282 41 S C -0.137 174.543 174.600 0.133 0.000 1.159 41 S CA -0.441 57.868 58.200 0.182 0.000 0.833 41 S CB 1.893 65.286 63.200 0.321 0.000 1.151 41 S HN -0.104 nan 8.310 nan 0.000 0.485 42 S N 0.243 116.022 115.700 0.131 0.000 2.749 42 S HA 0.400 4.870 4.470 0.000 0.000 0.246 42 S C -0.414 174.245 174.600 0.098 0.000 1.023 42 S CA -0.443 57.818 58.200 0.102 0.000 1.012 42 S CB -0.549 62.712 63.200 0.101 0.000 0.942 42 S HN 0.655 nan 8.310 nan 0.000 0.531 43 N N 0.471 119.246 118.700 0.125 0.000 2.362 43 N HA 0.588 5.329 4.740 0.000 0.000 0.299 43 N C -1.111 174.478 175.510 0.133 0.000 1.170 43 N CA -0.498 52.629 53.050 0.129 0.000 0.825 43 N CB 1.648 40.231 38.487 0.160 0.000 1.299 43 N HN -0.104 nan 8.380 nan 0.000 0.502 44 V N 2.059 122.041 119.914 0.113 0.000 2.472 44 V HA 0.615 4.735 4.120 0.000 0.000 0.290 44 V C -0.644 175.548 176.094 0.163 0.000 1.037 44 V CA -0.586 61.741 62.300 0.043 0.000 0.908 44 V CB 0.591 32.437 31.823 0.038 0.000 0.985 44 V HN 0.648 nan 8.190 nan 0.000 0.454 45 W N 4.038 125.294 121.300 -0.074 0.000 3.167 45 W HA 0.859 5.519 4.660 0.000 0.000 0.324 45 W C -1.553 174.826 176.519 -0.232 0.000 1.230 45 W CA -1.169 56.117 57.345 -0.099 0.000 1.184 45 W CB 1.213 30.616 29.460 -0.096 0.000 1.414 45 W HN 0.586 nan 8.180 nan 0.000 0.551 46 V N -1.799 118.124 119.914 0.015 0.000 3.147 46 V HA 0.710 4.830 4.120 0.000 0.000 0.306 46 V C -2.819 173.218 176.094 -0.094 0.000 1.209 46 V CA -2.760 59.355 62.300 -0.307 0.000 1.023 46 V CB 1.899 33.185 31.823 -0.894 0.000 1.059 46 V HN 0.376 nan 8.190 nan 0.000 0.435 47 P HA 0.358 nan 4.420 nan 0.000 0.274 47 P C -0.463 176.837 177.300 0.001 0.000 1.231 47 P CA 0.115 63.194 63.100 -0.035 0.000 0.790 47 P CB 1.275 32.963 31.700 -0.021 0.000 0.951 48 S N -0.296 115.414 115.700 0.017 0.000 2.549 48 S HA 0.288 4.758 4.470 0.000 0.000 0.297 48 S C 1.484 176.135 174.600 0.085 0.000 1.115 48 S CA -0.352 57.899 58.200 0.085 0.000 1.059 48 S CB 0.564 63.800 63.200 0.061 0.000 1.046 48 S HN 0.441 nan 8.310 nan 0.000 0.506 49 S N 3.720 119.483 115.700 0.104 0.000 2.382 49 S HA -0.086 4.384 4.470 0.000 0.000 0.228 49 S C 1.476 176.117 174.600 0.069 0.000 1.027 49 S CA 0.826 59.067 58.200 0.068 0.000 0.991 49 S CB -0.372 62.843 63.200 0.024 0.000 0.823 49 S HN 0.739 nan 8.310 nan 0.000 0.469 50 K N 0.580 121.043 120.400 0.104 0.000 2.360 50 K HA 0.008 4.329 4.320 0.000 0.000 0.201 50 K C 1.044 177.692 176.600 0.079 0.000 1.046 50 K CA 0.427 56.782 56.287 0.113 0.000 0.945 50 K CB -0.603 32.027 32.500 0.217 0.000 0.750 50 K HN 0.558 nan 8.250 nan 0.000 0.464 51 c N 2.292 120.921 118.600 0.048 0.000 2.634 51 c HA 0.078 4.648 4.570 0.000 0.000 0.418 51 c C 1.052 175.171 174.090 0.048 0.000 1.373 51 c CA -0.613 55.715 56.329 -0.002 0.000 1.756 51 c CB -0.223 42.245 42.510 -0.070 0.000 2.589 51 c HN 0.372 nan 8.230 nan 0.000 0.602 52 S N 4.654 120.407 115.700 0.089 0.000 2.533 52 S HA 0.282 4.752 4.470 0.000 0.000 0.282 52 S C 0.991 175.722 174.600 0.217 0.000 1.304 52 S CA -0.512 57.784 58.200 0.159 0.000 1.063 52 S CB 0.401 63.738 63.200 0.228 0.000 0.881 52 S HN 0.890 nan 8.310 nan 0.000 0.493 53 R N 3.875 124.461 120.500 0.143 0.000 2.823 53 R HA 0.293 4.634 4.340 0.000 0.000 0.250 53 R C 0.559 176.924 176.300 0.110 0.000 1.332 53 R CA 0.011 56.185 56.100 0.125 0.000 1.259 53 R CB -1.406 28.932 30.300 0.063 0.000 1.225 53 R HN 0.522 nan 8.270 nan 0.000 0.545 54 L N -0.827 120.476 121.223 0.133 0.000 2.513 54 L HA 0.321 4.661 4.340 0.000 0.000 0.222 54 L C -0.368 176.483 176.870 -0.032 0.000 1.096 54 L CA 0.193 55.053 54.840 0.033 0.000 0.857 54 L CB -0.156 41.903 42.059 -0.000 0.000 1.026 54 L HN 0.160 nan 8.230 nan 0.000 0.469 55 Y N 0.071 120.399 120.300 0.047 0.000 2.477 55 Y HA 0.125 4.675 4.550 0.000 0.000 0.349 55 Y C 1.952 177.909 175.900 0.096 0.000 0.977 55 Y CA 0.175 58.311 58.100 0.060 0.000 1.214 55 Y CB 0.644 39.130 38.460 0.044 0.000 1.124 55 Y HN 0.127 nan 8.280 nan 0.000 0.521 56 T N -0.886 113.795 114.554 0.211 0.000 2.849 56 T HA -0.278 4.072 4.350 0.000 0.000 0.270 56 T C 2.106 177.031 174.700 0.376 0.000 1.066 56 T CA 1.171 63.431 62.100 0.265 0.000 1.130 56 T CB -0.160 68.850 68.868 0.236 0.000 0.864 56 T HN 0.650 nan 8.240 nan 0.000 0.481 57 A N 0.561 123.581 122.820 0.335 0.000 1.940 57 A HA -0.061 4.260 4.320 0.000 0.000 0.219 57 A C 2.723 180.560 177.584 0.422 0.000 1.176 57 A CA 1.527 53.792 52.037 0.379 0.000 0.631 57 A CB -1.431 17.715 19.000 0.245 0.000 0.814 57 A HN 0.711 nan 8.150 nan 0.000 0.446 58 c N -0.794 117.969 118.600 0.272 0.000 2.448 58 c HA 0.014 4.584 4.570 0.000 0.000 0.280 58 c C 2.667 176.857 174.090 0.167 0.000 1.398 58 c CA 0.938 57.383 56.329 0.194 0.000 1.774 58 c CB -1.134 41.449 42.510 0.122 0.000 1.888 58 c HN 0.663 nan 8.230 nan 0.000 0.519 59 V N -2.988 117.014 119.914 0.148 0.000 3.306 59 V HA 0.001 4.121 4.120 0.000 0.000 0.264 59 V C 1.255 177.238 176.094 -0.184 0.000 1.149 59 V CA 1.464 63.733 62.300 -0.052 0.000 1.143 59 V CB -1.155 30.552 31.823 -0.193 0.000 0.767 59 V HN 0.596 nan 8.190 nan 0.000 0.476 60 Y N -0.373 119.956 120.300 0.048 0.000 2.467 60 Y HA 0.493 5.043 4.550 0.000 0.000 0.250 60 Y C 0.726 176.443 175.900 -0.305 0.000 1.155 60 Y CA -0.469 57.566 58.100 -0.108 0.000 1.249 60 Y CB 0.216 38.582 38.460 -0.156 0.000 1.146 60 Y HN 0.420 nan 8.280 nan 0.000 0.524 61 H N -0.859 118.283 119.070 0.119 0.000 2.821 61 H HA 0.337 4.894 4.556 0.000 0.000 0.373 61 H C -0.385 175.003 175.328 0.100 0.000 1.165 61 H CA -1.256 54.841 56.048 0.082 0.000 1.154 61 H CB 1.152 30.951 29.762 0.062 0.000 1.765 61 H HN -0.208 nan 8.280 nan 0.000 0.549 62 K N 2.167 122.719 120.400 0.253 0.000 2.414 62 K HA 0.195 4.515 4.320 0.000 0.000 0.272 62 K C -0.608 176.231 176.600 0.398 0.000 0.993 62 K CA 0.067 56.522 56.287 0.279 0.000 0.964 62 K CB 0.546 33.261 32.500 0.358 0.000 0.925 62 K HN 0.385 nan 8.250 nan 0.000 0.487 63 L N 1.537 122.968 121.223 0.348 0.000 2.323 63 L HA 0.486 4.827 4.340 0.000 0.000 0.265 63 L C -0.275 176.846 176.870 0.417 0.000 1.012 63 L CA -1.107 53.915 54.840 0.304 0.000 0.820 63 L CB 0.822 42.978 42.059 0.160 0.000 1.334 63 L HN 0.372 nan 8.230 nan 0.000 0.427 64 F N 1.330 121.390 119.950 0.182 0.000 2.390 64 F HA 0.324 4.852 4.527 0.000 0.000 0.361 64 F C -0.106 175.765 175.800 0.118 0.000 1.124 64 F CA -0.253 57.880 58.000 0.221 0.000 1.149 64 F CB 0.543 39.602 39.000 0.098 0.000 1.160 64 F HN 0.385 nan 8.300 nan 0.000 0.501 65 D N 4.949 125.033 120.400 -0.527 0.000 2.359 65 D HA 0.355 4.995 4.640 0.000 0.000 0.230 65 D C 0.366 176.150 176.300 -0.860 0.000 1.118 65 D CA 0.004 53.713 54.000 -0.486 0.000 0.844 65 D CB 1.760 42.382 40.800 -0.296 0.000 1.059 65 D HN 0.674 nan 8.370 nan 0.000 0.493 66 A N 2.387 124.781 122.820 -0.711 0.000 2.275 66 A HA 0.030 4.350 4.320 0.000 0.000 0.212 66 A C 1.328 178.628 177.584 -0.473 0.000 1.201 66 A CA 0.074 51.663 52.037 -0.748 0.000 0.843 66 A CB -0.044 18.460 19.000 -0.826 0.000 0.873 66 A HN 0.421 nan 8.150 nan 0.000 0.492 67 S N -1.313 114.195 115.700 -0.320 0.000 2.679 67 S HA 0.183 4.653 4.470 0.000 0.000 0.233 67 S C -0.009 174.517 174.600 -0.122 0.000 0.951 67 S CA 0.200 58.293 58.200 -0.179 0.000 0.973 67 S CB -0.037 63.087 63.200 -0.126 0.000 0.778 67 S HN 0.266 nan 8.310 nan 0.000 0.477 68 D N 0.937 121.243 120.400 -0.156 0.000 2.540 68 D HA 0.271 4.912 4.640 0.000 0.000 0.229 68 D C -0.646 175.614 176.300 -0.066 0.000 1.250 68 D CA 0.021 53.959 54.000 -0.104 0.000 0.817 68 D CB 1.077 41.782 40.800 -0.158 0.000 1.060 68 D HN 0.324 nan 8.370 nan 0.000 0.508 69 S N -0.716 114.960 115.700 -0.040 0.000 2.552 69 S HA 0.322 4.792 4.470 0.000 0.000 0.314 69 S C 1.068 175.752 174.600 0.141 0.000 1.099 69 S CA -0.465 57.779 58.200 0.073 0.000 1.070 69 S CB 1.267 64.570 63.200 0.171 0.000 0.998 69 S HN -0.055 nan 8.310 nan 0.000 0.474 70 S N 2.918 118.692 115.700 0.123 0.000 2.423 70 S HA -0.080 4.390 4.470 0.000 0.000 0.231 70 S C 1.718 176.412 174.600 0.155 0.000 1.014 70 S CA 1.406 59.677 58.200 0.119 0.000 0.965 70 S CB -0.086 63.164 63.200 0.084 0.000 0.785 70 S HN 0.863 nan 8.310 nan 0.000 0.495 71 S N -0.178 115.641 115.700 0.199 0.000 2.511 71 S HA 0.185 4.655 4.470 0.000 0.000 0.214 71 S C 0.472 175.207 174.600 0.226 0.000 0.997 71 S CA -0.594 57.721 58.200 0.191 0.000 0.908 71 S CB -0.548 62.755 63.200 0.170 0.000 0.803 71 S HN 0.545 nan 8.310 nan 0.000 0.504 72 Y N 3.203 123.619 120.300 0.195 0.000 2.757 72 Y HA 0.372 4.922 4.550 0.000 0.000 0.344 72 Y C -0.060 175.941 175.900 0.168 0.000 1.263 72 Y CA 0.085 58.327 58.100 0.236 0.000 1.493 72 Y CB 0.362 39.009 38.460 0.312 0.000 1.342 72 Y HN 0.062 nan 8.280 nan 0.000 0.627 73 K N 3.383 123.120 120.400 -1.106 0.000 2.553 73 K HA 0.220 4.540 4.320 0.000 0.000 0.250 73 K C -1.817 174.197 176.600 -0.977 0.000 0.953 73 K CA -0.690 55.100 56.287 -0.829 0.000 0.800 73 K CB 0.483 32.780 32.500 -0.339 0.000 1.243 73 K HN 0.814 nan 8.250 nan 0.000 0.435 74 H N 2.515 121.136 119.070 -0.748 0.000 2.897 74 H HA 0.252 4.808 4.556 0.000 0.000 0.347 74 H C -0.120 175.120 175.328 -0.145 0.000 1.068 74 H CA 0.995 56.873 56.048 -0.283 0.000 1.426 74 H CB 0.768 30.499 29.762 -0.051 0.000 1.410 74 H HN 0.744 nan 8.280 nan 0.000 0.597 75 N N 1.573 119.982 118.700 -0.485 0.000 3.158 75 N HA 0.149 4.890 4.740 0.000 0.000 0.190 75 N C 0.818 175.985 175.510 -0.572 0.000 1.508 75 N CA 0.994 53.770 53.050 -0.456 0.000 1.199 75 N CB 0.233 38.581 38.487 -0.232 0.000 1.004 75 N HN 0.734 nan 8.380 nan 0.000 0.660 76 G N 0.019 108.729 108.800 -0.151 0.000 2.428 76 G HA2 -0.188 3.772 3.960 0.000 0.000 0.199 76 G HA3 -0.188 3.772 3.960 0.000 0.000 0.199 76 G C 0.005 174.896 174.900 -0.015 0.000 1.005 76 G CA 0.526 45.549 45.100 -0.129 0.000 0.671 76 G HN 0.795 nan 8.290 nan 0.000 0.485 77 T N 1.230 115.771 114.554 -0.020 0.000 2.918 77 T HA 0.560 4.910 4.350 0.000 0.000 0.302 77 T C 0.247 174.982 174.700 0.058 0.000 1.045 77 T CA -0.161 61.939 62.100 0.000 0.000 1.114 77 T CB 1.879 70.732 68.868 -0.026 0.000 0.965 77 T HN 0.344 nan 8.240 nan 0.000 0.540 78 E N 0.716 120.940 120.200 0.041 0.000 2.391 78 E HA 0.507 4.857 4.350 0.000 0.000 0.255 78 E C -0.358 176.247 176.600 0.008 0.000 1.187 78 E CA -0.578 55.852 56.400 0.050 0.000 0.941 78 E CB 1.053 30.764 29.700 0.018 0.000 1.010 78 E HN 0.651 nan 8.360 nan 0.000 0.458 79 L N -0.554 120.660 121.223 -0.015 0.000 2.666 79 L HA 0.279 4.619 4.340 0.000 0.000 0.259 79 L C -1.516 175.303 176.870 -0.084 0.000 0.919 79 L CA -0.030 54.780 54.840 -0.049 0.000 0.927 79 L CB 2.298 44.327 42.059 -0.049 0.000 1.423 79 L HN 0.350 nan 8.230 nan 0.000 0.426 80 T N 5.759 120.253 114.554 -0.100 0.000 2.809 80 T HA 0.636 4.986 4.350 0.000 0.000 0.284 80 T C -0.668 173.926 174.700 -0.177 0.000 0.992 80 T CA -0.319 61.700 62.100 -0.134 0.000 0.957 80 T CB 1.016 69.826 68.868 -0.097 0.000 0.942 80 T HN 0.529 nan 8.240 nan 0.000 0.439 81 L N 3.950 125.016 121.223 -0.261 0.000 2.282 81 L HA 0.573 4.913 4.340 0.000 0.000 0.288 81 L C 0.470 177.083 176.870 -0.427 0.000 1.033 81 L CA -0.792 53.816 54.840 -0.386 0.000 0.807 81 L CB 1.120 42.894 42.059 -0.476 0.000 1.209 81 L HN 0.364 nan 8.230 nan 0.000 0.423 82 R N 2.735 122.980 120.500 -0.425 0.000 2.393 82 R HA 0.592 4.932 4.340 0.000 0.000 0.310 82 R C -1.279 174.849 176.300 -0.288 0.000 0.968 82 R CA -0.454 55.488 56.100 -0.263 0.000 0.867 82 R CB 1.548 31.777 30.300 -0.117 0.000 1.124 82 R HN 0.371 nan 8.270 nan 0.000 0.450 83 Y N -0.632 119.714 120.300 0.077 0.000 2.773 83 Y HA 0.200 4.750 4.550 0.000 0.000 0.323 83 Y C 1.613 177.550 175.900 0.062 0.000 1.183 83 Y CA -0.769 57.385 58.100 0.090 0.000 1.144 83 Y CB 1.204 39.752 38.460 0.146 0.000 1.340 83 Y HN 0.493 nan 8.280 nan 0.000 0.531 84 S N -0.400 115.452 115.700 0.254 0.000 2.387 84 S HA -0.154 4.316 4.470 0.000 0.000 0.230 84 S C 1.040 175.699 174.600 0.098 0.000 1.035 84 S CA 2.180 60.461 58.200 0.135 0.000 1.014 84 S CB -0.541 62.727 63.200 0.113 0.000 0.836 84 S HN 0.796 nan 8.310 nan 0.000 0.466 85 T N -2.261 112.363 114.554 0.116 0.000 3.516 85 T HA 0.621 4.971 4.350 0.000 0.000 0.300 85 T C -0.033 174.680 174.700 0.022 0.000 0.995 85 T CA 0.102 62.226 62.100 0.039 0.000 0.982 85 T CB 0.503 69.346 68.868 -0.041 0.000 1.199 85 T HN 0.515 nan 8.240 nan 0.000 0.481 86 G N 0.331 109.215 108.800 0.139 0.000 2.368 86 G HA2 0.426 4.386 3.960 0.000 0.000 0.301 86 G HA3 0.426 4.386 3.960 0.000 0.000 0.301 86 G C -1.072 174.038 174.900 0.351 0.000 1.640 86 G CA -0.736 44.475 45.100 0.184 0.000 0.941 86 G HN 0.265 nan 8.290 nan 0.000 0.695 87 T N 0.061 114.765 114.554 0.251 0.000 2.918 87 T HA 0.823 5.173 4.350 0.000 0.000 0.286 87 T C 0.157 174.884 174.700 0.045 0.000 1.026 87 T CA -0.227 61.941 62.100 0.113 0.000 1.031 87 T CB 1.722 70.615 68.868 0.041 0.000 1.046 87 T HN 1.726 nan 8.240 nan 0.000 0.479 88 V N -0.919 118.891 119.914 -0.174 0.000 2.888 88 V HA 0.911 5.031 4.120 0.000 0.000 0.309 88 V C -0.453 175.418 176.094 -0.372 0.000 1.114 88 V CA -0.695 61.354 62.300 -0.418 0.000 0.940 88 V CB 1.908 33.155 31.823 -0.960 0.000 1.021 88 V HN 0.799 nan 8.190 nan 0.000 0.426 89 S N 1.159 116.665 115.700 -0.324 0.000 2.677 89 S HA 1.063 5.533 4.470 0.000 0.000 0.304 89 S C 0.141 174.609 174.600 -0.220 0.000 1.108 89 S CA 0.330 58.394 58.200 -0.228 0.000 0.944 89 S CB 1.772 64.891 63.200 -0.135 0.000 1.127 89 S HN 2.075 nan 8.310 nan 0.000 0.511 90 G N 0.513 109.242 108.800 -0.119 0.000 2.404 90 G HA2 0.418 4.378 3.960 0.000 0.000 0.253 90 G HA3 0.418 4.378 3.960 0.000 0.000 0.253 90 G C -1.931 173.008 174.900 0.066 0.000 1.253 90 G CA -0.086 44.975 45.100 -0.065 0.000 0.917 90 G HN 1.175 nan 8.290 nan 0.000 0.480 91 F N -1.113 118.797 119.950 -0.067 0.000 2.686 91 F HA 0.834 5.361 4.527 0.000 0.000 0.311 91 F C -0.819 174.930 175.800 -0.084 0.000 1.128 91 F CA -1.587 56.375 58.000 -0.063 0.000 0.946 91 F CB 0.971 39.950 39.000 -0.035 0.000 1.336 91 F HN 0.516 nan 8.300 nan 0.000 0.457 92 L N 2.541 123.774 121.223 0.017 0.000 2.436 92 L HA 0.679 5.019 4.340 0.000 0.000 0.265 92 L C 0.151 176.906 176.870 -0.191 0.000 1.168 92 L CA -0.195 54.556 54.840 -0.148 0.000 0.815 92 L CB 1.504 43.511 42.059 -0.087 0.000 1.109 92 L HN 1.024 nan 8.230 nan 0.000 0.462 93 S N 1.371 116.788 115.700 -0.471 0.000 2.611 93 S HA 0.559 5.029 4.470 0.000 0.000 0.268 93 S C -1.424 172.786 174.600 -0.651 0.000 1.156 93 S CA -1.005 56.917 58.200 -0.464 0.000 0.817 93 S CB 2.211 65.394 63.200 -0.029 0.000 1.122 93 S HN 0.638 nan 8.310 nan 0.000 0.466 94 Q N 0.692 120.269 119.800 -0.370 0.000 2.345 94 Q HA 0.867 5.207 4.340 0.000 0.000 0.275 94 Q C -1.865 174.182 176.000 0.078 0.000 1.063 94 Q CA -0.692 55.014 55.803 -0.161 0.000 0.819 94 Q CB 2.334 31.018 28.738 -0.090 0.000 1.356 94 Q HN 0.654 nan 8.270 nan 0.000 0.418 95 D N 1.085 121.660 120.400 0.292 0.000 2.713 95 D HA 0.363 5.003 4.640 0.000 0.000 0.306 95 D C -1.141 175.306 176.300 0.245 0.000 1.299 95 D CA -0.648 53.553 54.000 0.335 0.000 0.823 95 D CB 1.816 42.947 40.800 0.551 0.000 1.353 95 D HN 0.754 nan 8.370 nan 0.000 0.447 96 I N -0.472 120.210 120.570 0.187 0.000 2.499 96 I HA 0.567 4.737 4.170 0.000 0.000 0.296 96 I C -0.300 175.869 176.117 0.087 0.000 0.992 96 I CA -0.523 60.849 61.300 0.120 0.000 1.297 96 I CB 1.117 39.175 38.000 0.097 0.000 1.410 96 I HN 0.229 nan 8.210 nan 0.000 0.507 97 I N 3.727 124.329 120.570 0.053 0.000 2.740 97 I HA 0.393 4.564 4.170 0.000 0.000 0.303 97 I C -0.451 175.686 176.117 0.033 0.000 1.044 97 I CA -0.537 60.770 61.300 0.011 0.000 1.064 97 I CB 2.537 40.520 38.000 -0.029 0.000 1.249 97 I HN 0.655 nan 8.210 nan 0.000 0.433 98 T N 4.376 118.952 114.554 0.037 0.000 2.815 98 T HA 0.460 4.810 4.350 0.000 0.000 0.289 98 T C -0.537 174.197 174.700 0.056 0.000 1.000 98 T CA -0.590 61.536 62.100 0.043 0.000 0.958 98 T CB 1.201 70.094 68.868 0.042 0.000 0.944 98 T HN 0.321 nan 8.240 nan 0.000 0.442 99 V N 0.096 120.044 119.914 0.057 0.000 2.378 99 V HA 0.832 4.952 4.120 0.000 0.000 0.288 99 V C 0.880 176.991 176.094 0.028 0.000 1.016 99 V CA -0.852 61.492 62.300 0.074 0.000 0.840 99 V CB 0.503 32.380 31.823 0.089 0.000 0.994 99 V HN 1.166 nan 8.190 nan 0.000 0.431 100 G N 3.005 111.817 108.800 0.020 0.000 2.386 100 G HA2 0.146 4.106 3.960 0.000 0.000 0.295 100 G HA3 0.146 4.106 3.960 0.000 0.000 0.295 100 G C 1.284 176.188 174.900 0.007 0.000 0.979 100 G CA 0.769 45.869 45.100 -0.001 0.000 1.193 100 G HN 2.665 nan 8.290 nan 0.000 0.508 101 G N -1.217 107.593 108.800 0.017 0.000 2.245 101 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 101 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 101 G C 0.490 175.400 174.900 0.017 0.000 0.985 101 G CA 0.591 45.700 45.100 0.017 0.000 0.625 101 G HN 1.345 nan 8.290 nan 0.000 0.536 102 I N 1.836 122.416 120.570 0.017 0.000 2.321 102 I HA 0.420 4.590 4.170 0.000 0.000 0.291 102 I C 0.129 176.258 176.117 0.020 0.000 0.998 102 I CA -0.350 60.959 61.300 0.014 0.000 1.227 102 I CB 1.845 39.851 38.000 0.009 0.000 1.368 102 I HN -0.015 nan 8.210 nan 0.000 0.466 103 T N 6.611 121.177 114.554 0.020 0.000 2.771 103 T HA 0.567 4.917 4.350 0.000 0.000 0.281 103 T C -0.273 174.442 174.700 0.025 0.000 0.982 103 T CA -0.440 61.677 62.100 0.027 0.000 0.978 103 T CB 1.158 70.044 68.868 0.029 0.000 0.930 103 T HN 0.403 nan 8.240 nan 0.000 0.447 104 V N 1.216 121.148 119.914 0.031 0.000 3.126 104 V HA 0.918 5.038 4.120 0.000 0.000 0.314 104 V C -0.144 175.978 176.094 0.046 0.000 1.138 104 V CA -1.236 61.081 62.300 0.029 0.000 1.034 104 V CB 1.879 33.718 31.823 0.026 0.000 1.075 104 V HN 0.843 nan 8.190 nan 0.000 0.442 105 T N 0.473 115.056 114.554 0.048 0.000 2.756 105 T HA 0.718 5.068 4.350 0.000 0.000 0.290 105 T C -0.527 174.216 174.700 0.072 0.000 0.985 105 T CA -0.427 61.714 62.100 0.068 0.000 0.955 105 T CB 1.366 70.267 68.868 0.055 0.000 0.930 105 T HN 0.983 nan 8.240 nan 0.000 0.451 106 Q N 2.479 122.348 119.800 0.113 0.000 2.433 106 Q HA 0.572 4.913 4.340 0.000 0.000 0.279 106 Q C -1.132 174.966 176.000 0.163 0.000 1.105 106 Q CA -1.165 54.709 55.803 0.119 0.000 0.815 106 Q CB 1.890 30.699 28.738 0.118 0.000 1.403 106 Q HN 0.684 nan 8.270 nan 0.000 0.435 107 M N 4.135 123.786 119.600 0.086 0.000 2.084 107 M HA 0.364 4.845 4.480 0.000 0.000 0.351 107 M C -1.034 175.276 176.300 0.017 0.000 1.240 107 M CA -0.137 55.147 55.300 -0.027 0.000 1.083 107 M CB -0.426 32.154 32.600 -0.034 0.000 1.593 107 M HN 0.655 nan 8.290 nan 0.000 0.463 108 F N 0.537 120.437 119.950 -0.083 0.000 2.764 108 F HA 0.977 5.504 4.527 0.000 0.000 0.347 108 F C 0.063 175.789 175.800 -0.123 0.000 1.151 108 F CA -1.363 56.578 58.000 -0.099 0.000 1.021 108 F CB 0.902 39.811 39.000 -0.152 0.000 1.438 108 F HN 0.449 nan 8.300 nan 0.000 0.516 109 G N 0.036 108.912 108.800 0.127 0.000 2.461 109 G HA2 0.492 4.452 3.960 0.000 0.000 0.323 109 G HA3 0.492 4.452 3.960 0.000 0.000 0.323 109 G C -1.882 173.031 174.900 0.021 0.000 1.229 109 G CA -0.639 44.426 45.100 -0.058 0.000 0.941 109 G HN 0.709 nan 8.290 nan 0.000 0.477 110 E N 1.425 121.449 120.200 -0.294 0.000 2.081 110 E HA 0.347 4.697 4.350 0.000 0.000 0.281 110 E C -0.497 175.916 176.600 -0.312 0.000 0.986 110 E CA -0.356 55.867 56.400 -0.296 0.000 0.796 110 E CB 1.628 30.906 29.700 -0.702 0.000 1.085 110 E HN 0.183 nan 8.360 nan 0.000 0.398 111 V N 3.640 123.447 119.914 -0.179 0.000 2.465 111 V HA 0.107 4.227 4.120 0.000 0.000 0.279 111 V C 1.080 177.050 176.094 -0.208 0.000 1.045 111 V CA 0.093 62.240 62.300 -0.255 0.000 0.938 111 V CB 1.513 33.100 31.823 -0.394 0.000 0.986 111 V HN 0.867 nan 8.190 nan 0.000 0.467 112 T N 0.527 114.965 114.554 -0.193 0.000 3.132 112 T HA 0.396 4.747 4.350 0.000 0.000 0.274 112 T C 0.108 174.566 174.700 -0.404 0.000 1.011 112 T CA -0.234 61.761 62.100 -0.176 0.000 0.899 112 T CB 0.048 68.916 68.868 -0.001 0.000 1.089 112 T HN 0.547 nan 8.240 nan 0.000 0.543 113 E N 1.073 120.971 120.200 -0.502 0.000 2.281 113 E HA 0.578 4.929 4.350 0.000 0.000 0.266 113 E C -1.472 174.769 176.600 -0.599 0.000 0.893 113 E CA -0.284 55.665 56.400 -0.751 0.000 0.798 113 E CB 2.173 31.664 29.700 -0.349 0.000 1.245 113 E HN 0.397 nan 8.360 nan 0.000 0.410 114 M N 5.122 124.335 119.600 -0.646 0.000 2.098 114 M HA 0.456 4.937 4.480 0.000 0.000 0.265 114 M C -2.798 173.577 176.300 0.126 0.000 0.940 114 M CA -1.802 53.312 55.300 -0.311 0.000 1.007 114 M CB 1.588 33.968 32.600 -0.366 0.000 1.823 114 M HN 0.122 nan 8.290 nan 0.000 0.453 115 P HA 0.238 nan 4.420 nan 0.000 0.271 115 P C -0.009 177.488 177.300 0.329 0.000 1.216 115 P CA -0.063 63.243 63.100 0.344 0.000 0.776 115 P CB 0.928 32.784 31.700 0.259 0.000 0.881 116 A N 3.191 126.146 122.820 0.226 0.000 1.933 116 A HA -0.076 4.244 4.320 0.000 0.000 0.218 116 A C 0.906 178.535 177.584 0.075 0.000 1.175 116 A CA 1.279 53.409 52.037 0.154 0.000 0.628 116 A CB -0.831 18.225 19.000 0.095 0.000 0.814 116 A HN 0.508 nan 8.150 nan 0.000 0.444 117 L N 0.282 121.529 121.223 0.041 0.000 2.298 117 L HA 0.420 4.760 4.340 0.000 0.000 0.284 117 L C -1.876 174.933 176.870 -0.102 0.000 1.013 117 L CA -1.484 53.326 54.840 -0.049 0.000 0.824 117 L CB 2.267 44.309 42.059 -0.029 0.000 1.221 117 L HN 0.018 nan 8.230 nan 0.000 0.418 118 P HA 0.116 nan 4.420 nan 0.000 0.267 118 P C 1.095 178.161 177.300 -0.390 0.000 1.289 118 P CA 0.143 63.020 63.100 -0.373 0.000 0.866 118 P CB 0.174 31.569 31.700 -0.508 0.000 1.309 119 F N -0.161 119.758 119.950 -0.051 0.000 2.307 119 F HA -0.058 4.469 4.527 0.000 0.000 0.301 119 F C 2.231 177.998 175.800 -0.055 0.000 1.076 119 F CA 1.173 59.115 58.000 -0.097 0.000 1.383 119 F CB -0.919 38.017 39.000 -0.106 0.000 1.055 119 F HN -0.088 nan 8.300 nan 0.000 0.526 120 M N -0.702 118.959 119.600 0.102 0.000 2.619 120 M HA 0.079 4.559 4.480 0.000 0.000 0.251 120 M C 0.972 177.227 176.300 -0.074 0.000 1.106 120 M CA 1.307 56.631 55.300 0.040 0.000 1.086 120 M CB -0.242 32.353 32.600 -0.007 0.000 1.465 120 M HN 0.107 nan 8.290 nan 0.000 0.506 121 L N -0.481 120.686 121.223 -0.093 0.000 2.808 121 L HA 0.452 4.792 4.340 0.000 0.000 0.246 121 L C 0.174 176.941 176.870 -0.172 0.000 1.153 121 L CA -0.562 54.201 54.840 -0.128 0.000 0.956 121 L CB -0.060 41.925 42.059 -0.122 0.000 1.270 121 L HN 0.130 nan 8.230 nan 0.000 0.528 122 A N 0.030 122.716 122.820 -0.223 0.000 2.274 122 A HA 0.299 4.619 4.320 0.000 0.000 0.309 122 A C 0.983 178.299 177.584 -0.448 0.000 1.226 122 A CA -0.385 51.380 52.037 -0.453 0.000 0.853 122 A CB 0.593 19.080 19.000 -0.855 0.000 1.146 122 A HN 0.204 nan 8.150 nan 0.000 0.518 123 E N 1.461 121.394 120.200 -0.445 0.000 2.347 123 E HA -0.038 4.312 4.350 0.000 0.000 0.196 123 E C -0.046 176.232 176.600 -0.537 0.000 1.008 123 E CA 0.541 56.632 56.400 -0.515 0.000 0.852 123 E CB -0.106 29.208 29.700 -0.642 0.000 0.783 123 E HN 0.774 nan 8.360 nan 0.000 0.505 124 F N -0.126 119.573 119.950 -0.420 0.000 2.370 124 F HA 0.294 4.821 4.527 0.000 0.000 0.319 124 F C 0.944 176.675 175.800 -0.116 0.000 1.129 124 F CA -0.959 56.792 58.000 -0.416 0.000 1.109 124 F CB 0.616 39.414 39.000 -0.337 0.000 1.262 124 F HN -0.336 nan 8.300 nan 0.000 0.534 125 D N 0.390 120.849 120.400 0.099 0.000 2.216 125 D HA 0.226 4.866 4.640 0.000 0.000 0.208 125 D C 0.916 177.098 176.300 -0.196 0.000 0.960 125 D CA 1.208 55.233 54.000 0.041 0.000 0.861 125 D CB 0.373 41.270 40.800 0.162 0.000 0.985 125 D HN 0.760 nan 8.370 nan 0.000 0.493 126 G N -0.330 108.288 108.800 -0.304 0.000 2.753 126 G HA2 0.481 4.441 3.960 0.000 0.000 0.303 126 G HA3 0.481 4.441 3.960 0.000 0.000 0.303 126 G C -1.753 172.569 174.900 -0.964 0.000 1.242 126 G CA -0.279 44.190 45.100 -1.051 0.000 0.810 126 G HN 0.009 nan 8.290 nan 0.000 0.515 127 V N -0.613 118.509 119.914 -1.319 0.000 2.841 127 V HA 0.622 4.742 4.120 0.000 0.000 0.310 127 V C -0.965 174.772 176.094 -0.596 0.000 1.090 127 V CA -0.615 61.166 62.300 -0.865 0.000 0.930 127 V CB 2.194 33.551 31.823 -0.776 0.000 1.014 127 V HN 0.573 nan 8.190 nan 0.000 0.425 128 V N 4.878 124.499 119.914 -0.488 0.000 2.284 128 V HA 0.538 4.658 4.120 0.000 0.000 0.274 128 V C 0.745 176.746 176.094 -0.155 0.000 1.023 128 V CA -0.205 61.906 62.300 -0.316 0.000 0.808 128 V CB 1.311 32.877 31.823 -0.429 0.000 1.035 128 V HN 0.982 nan 8.190 nan 0.000 0.445 129 G N 5.434 114.198 108.800 -0.060 0.000 2.380 129 G HA2 0.385 4.345 3.960 0.000 0.000 0.262 129 G HA3 0.385 4.345 3.960 0.000 0.000 0.262 129 G C 0.478 175.360 174.900 -0.030 0.000 1.243 129 G CA -0.428 44.665 45.100 -0.011 0.000 0.865 129 G HN 0.557 nan 8.290 nan 0.000 0.513 130 M N 3.174 122.717 119.600 -0.095 0.000 2.560 130 M HA 0.201 4.681 4.480 0.000 0.000 0.297 130 M C 1.229 177.517 176.300 -0.020 0.000 1.201 130 M CA -0.525 54.650 55.300 -0.210 0.000 0.973 130 M CB 0.231 32.439 32.600 -0.653 0.000 1.401 130 M HN 0.523 nan 8.290 nan 0.000 0.497 131 G N 0.522 109.345 108.800 0.038 0.000 2.516 131 G HA2 0.472 4.433 3.960 0.000 0.000 0.276 131 G HA3 0.472 4.433 3.960 0.000 0.000 0.276 131 G C -0.739 174.091 174.900 -0.115 0.000 1.390 131 G CA -0.386 44.728 45.100 0.023 0.000 1.050 131 G HN 0.170 nan 8.290 nan 0.000 0.519 132 F N -1.567 118.372 119.950 -0.017 0.000 2.450 132 F HA 0.390 4.918 4.527 0.000 0.000 0.328 132 F C 1.512 177.307 175.800 -0.008 0.000 1.068 132 F CA -0.698 57.275 58.000 -0.045 0.000 1.007 132 F CB 1.712 40.612 39.000 -0.168 0.000 1.251 132 F HN 0.307 nan 8.300 nan 0.000 0.492 133 I N 0.760 121.472 120.570 0.238 0.000 2.423 133 I HA -0.252 3.918 4.170 0.000 0.000 0.254 133 I C 1.724 177.889 176.117 0.080 0.000 1.151 133 I CA 1.569 62.942 61.300 0.121 0.000 1.421 133 I CB -0.129 37.921 38.000 0.085 0.000 1.079 133 I HN 0.670 nan 8.210 nan 0.000 0.431 134 E N 0.612 120.860 120.200 0.079 0.000 2.110 134 E HA -0.289 4.062 4.350 0.000 0.000 0.193 134 E C 1.813 178.438 176.600 0.042 0.000 0.988 134 E CA 1.698 58.116 56.400 0.030 0.000 0.804 134 E CB -0.190 29.491 29.700 -0.031 0.000 0.745 134 E HN 0.747 nan 8.360 nan 0.000 0.458 135 Q N -0.293 119.554 119.800 0.078 0.000 2.220 135 Q HA 0.357 4.697 4.340 0.000 0.000 0.205 135 Q C -0.279 175.755 176.000 0.058 0.000 0.865 135 Q CA -0.066 55.777 55.803 0.066 0.000 0.960 135 Q CB 0.786 29.575 28.738 0.085 0.000 1.097 135 Q HN 0.054 nan 8.270 nan 0.000 0.493 136 A N 1.834 124.688 122.820 0.057 0.000 2.310 136 A HA 0.360 4.680 4.320 0.000 0.000 0.300 136 A C -0.068 177.530 177.584 0.023 0.000 1.269 136 A CA -0.590 51.476 52.037 0.048 0.000 0.909 136 A CB 0.069 19.102 19.000 0.055 0.000 1.144 136 A HN 0.502 nan 8.150 nan 0.000 0.540 137 I N 2.264 122.840 120.570 0.009 0.000 2.648 137 I HA 0.195 4.365 4.170 0.000 0.000 0.284 137 I C 1.501 177.613 176.117 -0.009 0.000 1.153 137 I CA 1.743 63.035 61.300 -0.013 0.000 1.426 137 I CB 0.797 38.773 38.000 -0.040 0.000 1.381 137 I HN 1.028 nan 8.210 nan 0.000 0.571 138 G N 5.594 114.385 108.800 -0.015 0.000 2.176 138 G HA2 -0.363 3.597 3.960 0.000 0.000 0.253 138 G HA3 -0.363 3.597 3.960 0.000 0.000 0.253 138 G C 0.820 175.715 174.900 -0.009 0.000 0.979 138 G CA 0.475 45.565 45.100 -0.016 0.000 0.641 138 G HN 0.860 nan 8.290 nan 0.000 0.530 139 R N -1.666 118.834 120.500 -0.000 0.000 3.525 139 R HA -0.150 4.190 4.340 0.000 0.000 0.276 139 R C -0.105 176.199 176.300 0.008 0.000 1.116 139 R CA 1.060 57.163 56.100 0.005 0.000 0.745 139 R CB -2.153 28.145 30.300 -0.002 0.000 1.185 139 R HN 1.042 nan 8.270 nan 0.000 0.454 140 V N 1.980 121.902 119.914 0.012 0.000 2.461 140 V HA 0.240 4.360 4.120 0.000 0.000 0.275 140 V C 0.860 176.974 176.094 0.033 0.000 1.047 140 V CA 0.193 62.501 62.300 0.014 0.000 0.955 140 V CB 1.529 33.358 31.823 0.011 0.000 0.988 140 V HN 0.391 nan 8.190 nan 0.000 0.471 141 T N 8.646 123.220 114.554 0.032 0.000 2.908 141 T HA 0.161 4.512 4.350 0.000 0.000 0.301 141 T C -2.187 172.550 174.700 0.061 0.000 1.019 141 T CA -0.351 61.778 62.100 0.048 0.000 1.152 141 T CB 0.432 69.323 68.868 0.038 0.000 0.966 141 T HN 0.525 nan 8.240 nan 0.000 0.540 142 P HA 0.377 nan 4.420 nan 0.000 0.282 142 P C 1.171 178.533 177.300 0.103 0.000 1.259 142 P CA -0.874 62.281 63.100 0.093 0.000 0.826 142 P CB 0.978 32.743 31.700 0.108 0.000 1.064 143 I N 0.902 121.532 120.570 0.100 0.000 2.181 143 I HA -0.319 3.851 4.170 0.000 0.000 0.247 143 I C 1.939 178.142 176.117 0.143 0.000 1.081 143 I CA 1.815 63.177 61.300 0.103 0.000 1.340 143 I CB -0.243 37.816 38.000 0.099 0.000 1.036 143 I HN 0.253 nan 8.210 nan 0.000 0.417 144 F N 0.964 120.925 119.950 0.019 0.000 2.259 144 F HA -0.205 4.322 4.527 0.000 0.000 0.298 144 F C 1.922 177.768 175.800 0.076 0.000 1.088 144 F CA 1.661 59.691 58.000 0.049 0.000 1.358 144 F CB -0.097 38.943 39.000 0.067 0.000 1.040 144 F HN 0.111 nan 8.300 nan 0.000 0.505 145 D N -0.451 120.029 120.400 0.134 0.000 2.224 145 D HA -0.135 4.505 4.640 0.000 0.000 0.205 145 D C 1.856 178.142 176.300 -0.024 0.000 0.965 145 D CA 0.738 54.769 54.000 0.052 0.000 0.852 145 D CB -0.213 40.645 40.800 0.097 0.000 0.947 145 D HN 0.194 nan 8.370 nan 0.000 0.494 146 N N 0.170 118.862 118.700 -0.013 0.000 2.171 146 N HA -0.018 4.722 4.740 0.000 0.000 0.184 146 N C 1.895 177.357 175.510 -0.080 0.000 1.021 146 N CA 0.423 53.457 53.050 -0.027 0.000 0.854 146 N CB -0.036 38.454 38.487 0.004 0.000 0.994 146 N HN 0.237 nan 8.380 nan 0.000 0.426 147 I N 1.209 121.698 120.570 -0.134 0.000 2.264 147 I HA -0.210 3.960 4.170 0.000 0.000 0.248 147 I C 1.994 177.965 176.117 -0.244 0.000 1.111 147 I CA 0.870 62.061 61.300 -0.182 0.000 1.382 147 I CB -0.095 37.761 38.000 -0.240 0.000 1.060 147 I HN 0.057 nan 8.210 nan 0.000 0.418 148 I N -0.207 120.151 120.570 -0.353 0.000 2.614 148 I HA -0.244 3.927 4.170 0.000 0.000 0.258 148 I C 2.404 178.442 176.117 -0.131 0.000 1.189 148 I CA 0.914 62.042 61.300 -0.288 0.000 1.462 148 I CB -0.111 37.707 38.000 -0.304 0.000 1.092 148 I HN 0.141 nan 8.210 nan 0.000 0.442 149 S N 0.174 115.817 115.700 -0.095 0.000 2.406 149 S HA -0.142 4.328 4.470 0.000 0.000 0.228 149 S C 1.860 176.435 174.600 -0.042 0.000 1.020 149 S CA 0.800 58.970 58.200 -0.050 0.000 0.965 149 S CB -0.095 63.087 63.200 -0.030 0.000 0.798 149 S HN 0.451 nan 8.310 nan 0.000 0.488 150 Q N 0.640 120.409 119.800 -0.051 0.000 2.308 150 Q HA -0.033 4.307 4.340 0.000 0.000 0.209 150 Q C 1.131 177.114 176.000 -0.029 0.000 0.985 150 Q CA 0.835 56.617 55.803 -0.035 0.000 0.881 150 Q CB -0.866 27.850 28.738 -0.036 0.000 0.917 150 Q HN 0.582 nan 8.270 nan 0.000 0.443 151 G N 0.891 109.668 108.800 -0.038 0.000 2.547 151 G HA2 -0.136 3.825 3.960 0.000 0.000 0.226 151 G HA3 -0.136 3.825 3.960 0.000 0.000 0.226 151 G C 0.174 175.061 174.900 -0.021 0.000 0.871 151 G CA 0.442 45.527 45.100 -0.026 0.000 1.142 151 G HN 0.570 nan 8.290 nan 0.000 0.362 152 V N 2.557 122.457 119.914 -0.023 0.000 3.103 152 V HA 0.330 4.451 4.120 0.000 0.000 0.250 152 V C 0.848 176.939 176.094 -0.004 0.000 1.749 152 V CA 0.918 63.211 62.300 -0.013 0.000 1.013 152 V CB -0.622 31.190 31.823 -0.018 0.000 0.930 152 V HN 0.710 nan 8.190 nan 0.000 0.384 153 L N 2.692 123.910 121.223 -0.009 0.000 2.418 153 L HA 0.413 4.754 4.340 0.000 0.000 0.265 153 L C 1.710 178.597 176.870 0.028 0.000 1.143 153 L CA 0.418 55.268 54.840 0.018 0.000 0.809 153 L CB 1.234 43.310 42.059 0.028 0.000 1.124 153 L HN 0.431 nan 8.230 nan 0.000 0.456 154 K N 0.851 121.276 120.400 0.042 0.000 2.418 154 K HA 0.111 4.431 4.320 0.000 0.000 0.195 154 K C 0.122 176.750 176.600 0.047 0.000 1.035 154 K CA 0.727 57.037 56.287 0.038 0.000 1.003 154 K CB 0.531 33.054 32.500 0.038 0.000 0.793 154 K HN 0.625 nan 8.250 nan 0.000 0.494 155 E N 0.503 120.745 120.200 0.071 0.000 2.372 155 E HA 0.126 4.476 4.350 0.000 0.000 0.279 155 E C -1.743 174.939 176.600 0.136 0.000 0.946 155 E CA -0.698 55.749 56.400 0.079 0.000 0.769 155 E CB 1.738 31.479 29.700 0.068 0.000 1.230 155 E HN 0.029 nan 8.360 nan 0.000 0.442 156 D N 2.458 122.941 120.400 0.139 0.000 2.551 156 D HA 0.195 4.835 4.640 0.000 0.000 0.223 156 D C -0.870 175.596 176.300 0.277 0.000 1.144 156 D CA 0.423 54.579 54.000 0.260 0.000 1.025 156 D CB 0.098 41.046 40.800 0.246 0.000 1.085 156 D HN 0.186 nan 8.370 nan 0.000 0.506 157 V N -0.578 119.510 119.914 0.289 0.000 2.891 157 V HA 0.644 4.765 4.120 0.000 0.000 0.304 157 V C -0.639 175.512 176.094 0.094 0.000 1.171 157 V CA -1.406 60.931 62.300 0.061 0.000 0.943 157 V CB 1.259 33.046 31.823 -0.060 0.000 1.037 157 V HN 0.108 nan 8.190 nan 0.000 0.427 158 F N 0.654 120.525 119.950 -0.132 0.000 2.508 158 F HA 0.980 5.508 4.527 0.000 0.000 0.325 158 F C -0.097 175.669 175.800 -0.057 0.000 1.090 158 F CA -0.700 57.204 58.000 -0.161 0.000 0.945 158 F CB 2.128 40.901 39.000 -0.380 0.000 1.156 158 F HN 0.476 nan 8.300 nan 0.000 0.463 159 S N 2.010 117.798 115.700 0.146 0.000 2.570 159 S HA 0.659 5.129 4.470 0.000 0.000 0.286 159 S C -1.538 173.017 174.600 -0.075 0.000 1.099 159 S CA -0.646 57.561 58.200 0.012 0.000 0.913 159 S CB 1.563 64.671 63.200 -0.154 0.000 1.085 159 S HN 0.568 nan 8.310 nan 0.000 0.480 160 F N 2.100 121.856 119.950 -0.324 0.000 2.482 160 F HA 0.477 5.004 4.527 0.000 0.000 0.331 160 F C -0.647 174.877 175.800 -0.460 0.000 1.115 160 F CA -0.670 57.130 58.000 -0.333 0.000 0.955 160 F CB 1.234 39.983 39.000 -0.418 0.000 1.136 160 F HN 0.600 nan 8.300 nan 0.000 0.452 161 Y N 4.734 124.934 120.300 -0.166 0.000 2.328 161 Y HA 0.499 5.049 4.550 0.000 0.000 0.337 161 Y C -1.886 174.085 175.900 0.118 0.000 0.966 161 Y CA -1.397 56.715 58.100 0.020 0.000 1.136 161 Y CB 0.507 39.043 38.460 0.126 0.000 1.170 161 Y HN 0.394 nan 8.280 nan 0.000 0.470 162 Y N 4.831 124.792 120.300 -0.565 0.000 2.341 162 Y HA 0.331 4.882 4.550 0.000 0.000 0.338 162 Y C 0.002 175.502 175.900 -0.667 0.000 0.965 162 Y CA -1.578 56.150 58.100 -0.619 0.000 1.108 162 Y CB 1.509 39.435 38.460 -0.890 0.000 1.180 162 Y HN 0.704 nan 8.280 nan 0.000 0.458 163 N N 1.288 119.848 118.700 -0.233 0.000 2.478 163 N HA 0.470 5.210 4.740 0.000 0.000 0.275 163 N C 0.032 175.566 175.510 0.040 0.000 1.221 163 N CA -0.467 52.445 53.050 -0.231 0.000 0.979 163 N CB 0.934 39.377 38.487 -0.074 0.000 1.202 163 N HN 0.488 nan 8.380 nan 0.000 0.564 164 R N -0.174 120.343 120.500 0.029 0.000 2.650 164 R HA 0.343 4.683 4.340 0.000 0.000 0.232 164 R C -0.375 175.950 176.300 0.042 0.000 1.247 164 R CA -0.189 55.946 56.100 0.059 0.000 1.061 164 R CB 0.123 30.449 30.300 0.043 0.000 1.279 164 R HN 0.666 nan 8.270 nan 0.000 0.549 165 D N -2.033 118.385 120.400 0.029 0.000 2.547 165 D HA 0.262 4.902 4.640 0.000 0.000 0.231 165 D C -0.468 175.830 176.300 -0.003 0.000 1.099 165 D CA -0.267 53.730 54.000 -0.006 0.000 0.901 165 D CB 1.838 42.602 40.800 -0.061 0.000 1.478 165 D HN 0.366 nan 8.370 nan 0.000 0.471 166 S N -0.606 115.085 115.700 -0.015 0.000 1.831 166 S HA -0.150 4.321 4.470 0.000 0.000 0.238 166 S C 0.548 175.155 174.600 0.013 0.000 0.971 166 S CA 1.884 60.081 58.200 -0.006 0.000 1.450 166 S CB -1.706 61.491 63.200 -0.006 0.000 1.824 166 S HN 1.270 nan 8.310 nan 0.000 0.543 172 L N 3.052 124.341 121.223 0.110 0.000 2.747 172 L HA 0.258 4.599 4.340 0.000 0.000 0.286 172 L C 1.536 178.486 176.870 0.133 0.000 1.216 172 L CA 1.711 56.636 54.840 0.141 0.000 0.930 172 L CB 0.209 42.404 42.059 0.227 0.000 1.216 172 L HN 0.777 nan 8.230 nan 0.000 0.486 173 G N 2.762 111.611 108.800 0.081 0.000 2.539 173 G HA2 0.459 4.419 3.960 0.000 0.000 0.215 173 G HA3 0.459 4.419 3.960 0.000 0.000 0.215 173 G C 0.549 175.530 174.900 0.135 0.000 1.141 173 G CA 0.617 45.738 45.100 0.035 0.000 0.806 173 G HN 1.068 nan 8.290 nan 0.000 0.533 174 G N -1.828 107.079 108.800 0.179 0.000 2.428 174 G HA2 0.515 4.475 3.960 0.000 0.000 0.305 174 G HA3 0.515 4.475 3.960 0.000 0.000 0.305 174 G C -2.022 173.033 174.900 0.259 0.000 1.260 174 G CA -0.253 44.993 45.100 0.243 0.000 0.853 174 G HN 0.355 nan 8.290 nan 0.000 0.480 175 Q N -0.549 119.377 119.800 0.210 0.000 2.774 175 Q HA 0.297 4.637 4.340 0.000 0.000 0.232 175 Q C -1.911 174.038 176.000 -0.086 0.000 0.985 175 Q CA -0.482 55.380 55.803 0.098 0.000 1.058 175 Q CB 1.752 30.637 28.738 0.245 0.000 1.789 175 Q HN 0.624 nan 8.270 nan 0.000 0.487 176 I N 2.269 122.673 120.570 -0.276 0.000 2.648 176 I HA 0.668 4.838 4.170 0.000 0.000 0.304 176 I C -0.394 175.595 176.117 -0.214 0.000 1.009 176 I CA -1.115 59.904 61.300 -0.469 0.000 1.114 176 I CB 2.160 39.706 38.000 -0.757 0.000 1.293 176 I HN 0.298 nan 8.210 nan 0.000 0.449 177 V N 5.853 125.695 119.914 -0.119 0.000 2.686 177 V HA 0.420 4.540 4.120 0.000 0.000 0.306 177 V C -0.398 175.723 176.094 0.045 0.000 1.065 177 V CA -0.535 61.762 62.300 -0.005 0.000 0.894 177 V CB 2.206 34.084 31.823 0.092 0.000 1.004 177 V HN 0.445 nan 8.190 nan 0.000 0.424 178 L N 3.713 124.978 121.223 0.070 0.000 2.309 178 L HA 0.719 5.059 4.340 0.000 0.000 0.282 178 L C 1.187 178.166 176.870 0.181 0.000 1.036 178 L CA 0.045 55.001 54.840 0.194 0.000 0.806 178 L CB 1.545 43.706 42.059 0.169 0.000 1.220 178 L HN 0.953 nan 8.230 nan 0.000 0.429 179 G N 1.866 110.815 108.800 0.248 0.000 2.147 179 G HA2 -0.023 3.937 3.960 0.000 0.000 0.244 179 G HA3 -0.023 3.937 3.960 0.000 0.000 0.244 179 G C 0.256 175.230 174.900 0.124 0.000 1.005 179 G CA 0.183 45.389 45.100 0.176 0.000 0.713 179 G HN 1.253 nan 8.290 nan 0.000 0.515 180 G N -1.721 107.151 108.800 0.120 0.000 2.498 180 G HA2 0.827 4.787 3.960 0.000 0.000 0.181 180 G HA3 0.827 4.787 3.960 0.000 0.000 0.181 180 G C -0.480 174.494 174.900 0.123 0.000 1.169 180 G CA 0.897 46.058 45.100 0.102 0.000 0.992 180 G HN 2.172 nan 8.290 nan 0.000 0.490 181 S N -0.137 115.685 115.700 0.203 0.000 2.590 181 S HA 0.454 4.925 4.470 0.000 0.000 0.286 181 S C -2.086 172.765 174.600 0.420 0.000 1.147 181 S CA -0.547 57.871 58.200 0.364 0.000 0.963 181 S CB 1.987 65.408 63.200 0.368 0.000 1.124 181 S HN 0.748 nan 8.310 nan 0.000 0.458 182 D N 4.014 124.673 120.400 0.431 0.000 2.338 182 D HA 0.269 4.910 4.640 0.000 0.000 0.255 182 D C -1.485 174.919 176.300 0.173 0.000 1.237 182 D CA -1.738 52.401 54.000 0.231 0.000 0.883 182 D CB 1.293 42.180 40.800 0.145 0.000 1.087 182 D HN 0.277 nan 8.370 nan 0.000 0.485 183 P HA -0.045 nan 4.420 nan 0.000 0.244 183 P C 0.394 177.291 177.300 -0.671 0.000 1.211 183 P CA 0.575 63.277 63.100 -0.663 0.000 0.760 183 P CB 0.177 31.650 31.700 -0.378 0.000 0.961 184 Q N -1.268 118.243 119.800 -0.482 0.000 2.201 184 Q HA 0.131 4.471 4.340 0.000 0.000 0.236 184 Q C -0.010 175.587 176.000 -0.672 0.000 0.857 184 Q CA 0.046 55.537 55.803 -0.521 0.000 1.025 184 Q CB -0.009 28.462 28.738 -0.447 0.000 1.124 184 Q HN 0.457 nan 8.270 nan 0.000 0.473 185 H N -1.336 117.483 119.070 -0.419 0.000 3.334 185 H HA 0.113 4.669 4.556 0.000 0.000 0.256 185 H C -1.346 173.823 175.328 -0.266 0.000 1.162 185 H CA -0.449 55.356 56.048 -0.405 0.000 1.030 185 H CB 0.745 30.175 29.762 -0.554 0.000 2.151 185 H HN 0.198 nan 8.280 nan 0.000 0.742 186 Y N -0.519 119.566 120.300 -0.359 0.000 2.670 186 Y HA 0.590 5.140 4.550 0.000 0.000 0.334 186 Y C -1.571 174.179 175.900 -0.250 0.000 1.185 186 Y CA -1.408 56.489 58.100 -0.339 0.000 1.053 186 Y CB 1.367 39.483 38.460 -0.573 0.000 1.298 186 Y HN 0.097 nan 8.280 nan 0.000 0.459 187 E N 0.913 121.069 120.200 -0.074 0.000 2.388 187 E HA 0.575 4.925 4.350 0.000 0.000 0.280 187 E C -0.183 176.394 176.600 -0.039 0.000 1.019 187 E CA -0.805 55.521 56.400 -0.123 0.000 0.806 187 E CB 1.827 31.463 29.700 -0.107 0.000 1.246 187 E HN 1.815 nan 8.360 nan 0.000 0.443 188 G N 1.695 110.466 108.800 -0.048 0.000 2.642 188 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 188 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 188 G C -0.914 173.987 174.900 0.001 0.000 1.338 188 G CA -0.123 44.983 45.100 0.011 0.000 0.883 188 G HN 0.775 nan 8.290 nan 0.000 0.570 189 N N -1.109 117.618 118.700 0.045 0.000 2.477 189 N HA 0.659 5.399 4.740 0.000 0.000 0.284 189 N C -0.238 175.171 175.510 -0.169 0.000 1.182 189 N CA -0.617 52.389 53.050 -0.073 0.000 0.949 189 N CB 0.998 39.406 38.487 -0.132 0.000 1.204 189 N HN 0.387 nan 8.380 nan 0.000 0.526 190 F N 0.280 120.104 119.950 -0.210 0.000 2.380 190 F HA 0.271 4.798 4.527 0.000 0.000 0.325 190 F C 0.142 175.545 175.800 -0.661 0.000 1.136 190 F CA 0.182 57.982 58.000 -0.334 0.000 1.171 190 F CB 0.755 39.437 39.000 -0.529 0.000 1.230 190 F HN 0.401 nan 8.300 nan 0.000 0.554 191 H N 0.783 119.784 119.070 -0.115 0.000 3.018 191 H HA 0.307 4.863 4.556 0.000 0.000 0.334 191 H C -1.518 173.687 175.328 -0.204 0.000 0.983 191 H CA -0.643 55.360 56.048 -0.074 0.000 1.363 191 H CB 0.929 30.767 29.762 0.128 0.000 1.668 191 H HN 0.387 nan 8.280 nan 0.000 0.513 192 Y N 2.530 122.946 120.300 0.192 0.000 2.361 192 Y HA 0.474 5.024 4.550 0.001 0.000 0.332 192 Y C 0.082 176.039 175.900 0.095 0.000 1.101 192 Y CA -0.911 57.236 58.100 0.077 0.000 1.137 192 Y CB 1.211 39.674 38.460 0.005 0.000 1.207 192 Y HN 0.403 nan 8.280 nan 0.000 0.463 193 I N 3.183 123.891 120.570 0.230 0.000 2.362 193 I HA 0.263 4.433 4.170 0.000 0.000 0.289 193 I C -0.448 175.745 176.117 0.127 0.000 0.994 193 I CA -0.825 60.569 61.300 0.156 0.000 1.158 193 I CB 0.831 38.907 38.000 0.126 0.000 1.315 193 I HN 0.577 nan 8.210 nan 0.000 0.451 194 N N 4.638 123.398 118.700 0.101 0.000 2.479 194 N HA 0.174 4.914 4.740 0.000 0.000 0.257 194 N C -0.485 175.071 175.510 0.076 0.000 1.232 194 N CA -0.380 52.715 53.050 0.074 0.000 0.920 194 N CB 0.861 39.376 38.487 0.047 0.000 1.105 194 N HN 0.325 nan 8.380 nan 0.000 0.444 195 L N 2.923 124.193 121.223 0.078 0.000 2.410 195 L HA 0.067 4.407 4.340 0.000 0.000 0.273 195 L C 1.566 178.449 176.870 0.021 0.000 1.144 195 L CA 0.293 55.176 54.840 0.071 0.000 0.863 195 L CB -0.088 42.000 42.059 0.048 0.000 1.140 195 L HN 0.532 nan 8.230 nan 0.000 0.463 196 I N 4.108 124.695 120.570 0.028 0.000 2.222 196 I HA -0.224 3.946 4.170 0.000 0.000 0.178 196 I C 1.405 177.509 176.117 -0.021 0.000 1.004 196 I CA 1.380 62.688 61.300 0.013 0.000 1.334 196 I CB -0.003 38.014 38.000 0.028 0.000 1.097 196 I HN 0.614 nan 8.210 nan 0.000 0.406 197 K N -0.385 119.992 120.400 -0.038 0.000 2.386 197 K HA 0.231 4.551 4.320 0.000 0.000 0.249 197 K C -0.083 176.424 176.600 -0.155 0.000 1.055 197 K CA 0.146 56.385 56.287 -0.080 0.000 0.930 197 K CB 0.364 32.821 32.500 -0.072 0.000 1.230 197 K HN 0.527 nan 8.250 nan 0.000 0.507 198 T N -2.760 111.649 114.554 -0.242 0.000 2.907 198 T HA 0.481 4.832 4.350 0.000 0.000 0.290 198 T C 0.382 174.720 174.700 -0.604 0.000 1.066 198 T CA 0.285 62.103 62.100 -0.469 0.000 1.012 198 T CB 1.386 69.975 68.868 -0.465 0.000 1.184 198 T HN 0.747 nan 8.240 nan 0.000 0.522 199 G N -0.107 107.964 108.800 -1.215 0.000 2.141 199 G HA2 -0.073 3.887 3.960 0.000 0.000 0.242 199 G HA3 -0.073 3.887 3.960 0.000 0.000 0.242 199 G C -0.112 174.552 174.900 -0.393 0.000 0.982 199 G CA 0.112 44.681 45.100 -0.885 0.000 0.662 199 G HN 1.329 nan 8.290 nan 0.000 0.527 200 V N -1.079 118.643 119.914 -0.320 0.000 2.882 200 V HA 0.428 4.548 4.120 0.000 0.000 0.295 200 V C -0.423 175.750 176.094 0.130 0.000 1.273 200 V CA -0.991 61.371 62.300 0.103 0.000 0.949 200 V CB 1.312 33.163 31.823 0.046 0.000 1.071 200 V HN 0.372 nan 8.190 nan 0.000 0.432 201 W N 3.192 124.684 121.300 0.319 0.000 1.830 201 W HA 0.385 5.046 4.660 0.000 0.000 0.461 201 W C 0.729 177.331 176.519 0.139 0.000 0.613 201 W CA -0.139 57.340 57.345 0.224 0.000 2.422 201 W CB 0.087 29.651 29.460 0.174 0.000 1.059 201 W HN 0.526 nan 8.180 nan 0.000 0.479 202 Q N 2.667 122.616 119.800 0.250 0.000 2.278 202 Q HA 0.438 4.778 4.340 0.000 0.000 0.257 202 Q C -0.202 175.874 176.000 0.126 0.000 0.928 202 Q CA -0.430 55.469 55.803 0.161 0.000 0.932 202 Q CB 0.839 29.643 28.738 0.111 0.000 1.221 202 Q HN 0.397 nan 8.270 nan 0.000 0.434 203 I N -0.146 120.481 120.570 0.095 0.000 3.002 203 I HA 0.509 4.679 4.170 0.000 0.000 0.310 203 I C -0.718 175.426 176.117 0.044 0.000 1.087 203 I CA -1.141 60.202 61.300 0.072 0.000 1.017 203 I CB 2.146 40.190 38.000 0.073 0.000 1.226 203 I HN 0.474 nan 8.210 nan 0.000 0.443 204 Q N 4.114 123.935 119.800 0.035 0.000 2.286 204 Q HA 0.230 4.571 4.340 0.000 0.000 0.267 204 Q C -0.919 175.080 176.000 -0.003 0.000 1.028 204 Q CA 0.188 56.007 55.803 0.027 0.000 0.901 204 Q CB 1.068 29.821 28.738 0.025 0.000 1.183 204 Q HN 0.673 nan 8.270 nan 0.000 0.392 205 M N 4.708 124.312 119.600 0.007 0.000 2.072 205 M HA 0.176 4.656 4.480 0.000 0.000 0.331 205 M C 0.491 176.799 176.300 0.014 0.000 1.004 205 M CA -0.291 54.992 55.300 -0.029 0.000 0.952 205 M CB 0.612 33.165 32.600 -0.079 0.000 1.511 205 M HN 0.381 nan 8.290 nan 0.000 0.422 206 K N 2.961 123.372 120.400 0.018 0.000 2.515 206 K HA 0.304 4.624 4.320 0.000 0.000 0.196 206 K C 0.394 177.090 176.600 0.161 0.000 1.038 206 K CA 0.395 56.767 56.287 0.141 0.000 0.967 206 K CB -0.177 32.464 32.500 0.235 0.000 0.780 206 K HN 0.823 nan 8.250 nan 0.000 0.483 207 G N 0.183 109.039 108.800 0.093 0.000 2.312 207 G HA2 0.116 4.077 3.960 0.000 0.000 0.322 207 G HA3 0.116 4.077 3.960 0.000 0.000 0.322 207 G C -1.382 173.494 174.900 -0.040 0.000 1.645 207 G CA -1.087 44.038 45.100 0.042 0.000 0.919 207 G HN -0.041 nan 8.290 nan 0.000 0.699 208 V N 1.200 121.048 119.914 -0.110 0.000 2.427 208 V HA 0.736 4.856 4.120 0.000 0.000 0.286 208 V C 0.514 176.499 176.094 -0.182 0.000 1.034 208 V CA -0.644 61.498 62.300 -0.263 0.000 0.893 208 V CB 1.765 33.365 31.823 -0.372 0.000 0.982 208 V HN 0.842 nan 8.190 nan 0.000 0.452 209 S N 3.414 118.980 115.700 -0.222 0.000 2.437 209 S HA 0.597 5.068 4.470 0.000 0.000 0.305 209 S C -0.408 174.096 174.600 -0.160 0.000 1.109 209 S CA -0.485 57.625 58.200 -0.150 0.000 1.099 209 S CB 1.626 64.751 63.200 -0.125 0.000 1.004 209 S HN 0.469 nan 8.310 nan 0.000 0.475 210 V N 3.819 123.668 119.914 -0.108 0.000 2.357 210 V HA 0.712 4.832 4.120 0.000 0.000 0.284 210 V C 0.895 176.961 176.094 -0.047 0.000 1.018 210 V CA 0.789 63.035 62.300 -0.091 0.000 0.841 210 V CB 0.514 32.288 31.823 -0.081 0.000 0.991 210 V HN 1.215 nan 8.190 nan 0.000 0.437 211 G N 5.337 114.122 108.800 -0.025 0.000 2.536 211 G HA2 -0.304 3.656 3.960 0.000 0.000 0.277 211 G HA3 -0.304 3.656 3.960 0.000 0.000 0.277 211 G C 1.046 175.931 174.900 -0.025 0.000 1.155 211 G CA 0.881 45.976 45.100 -0.009 0.000 0.960 211 G HN 1.519 nan 8.290 nan 0.000 0.544 212 S N -0.471 115.214 115.700 -0.025 0.000 2.524 212 S HA 0.574 5.045 4.470 0.000 0.000 0.215 212 S C 0.705 175.281 174.600 -0.040 0.000 0.986 212 S CA 1.188 59.369 58.200 -0.032 0.000 0.911 212 S CB 0.209 63.395 63.200 -0.024 0.000 0.805 212 S HN 1.674 nan 8.310 nan 0.000 0.501 213 S N 1.119 116.794 115.700 -0.041 0.000 2.536 213 S HA 0.447 4.918 4.470 0.000 0.000 0.287 213 S C -0.619 173.954 174.600 -0.046 0.000 1.101 213 S CA -0.706 57.470 58.200 -0.041 0.000 0.950 213 S CB 1.465 64.648 63.200 -0.028 0.000 1.056 213 S HN 0.181 nan 8.310 nan 0.000 0.481 214 T N 3.351 117.878 114.554 -0.044 0.000 2.972 214 T HA 0.028 4.378 4.350 0.000 0.000 0.245 214 T C 1.127 175.815 174.700 -0.021 0.000 0.977 214 T CA 0.151 62.228 62.100 -0.039 0.000 1.266 214 T CB -0.755 68.096 68.868 -0.029 0.000 0.985 214 T HN 0.361 nan 8.240 nan 0.000 0.605 215 L N 3.383 124.592 121.223 -0.025 0.000 2.217 215 L HA 0.208 4.549 4.340 0.000 0.000 0.211 215 L C 0.963 177.846 176.870 0.021 0.000 1.107 215 L CA 1.361 56.198 54.840 -0.005 0.000 0.783 215 L CB -0.286 41.766 42.059 -0.012 0.000 0.919 215 L HN 0.593 nan 8.230 nan 0.000 0.442 216 L N -7.536 113.707 121.223 0.033 0.000 2.332 216 L HA 0.351 4.692 4.340 0.000 0.000 0.242 216 L C 1.058 177.987 176.870 0.099 0.000 1.127 216 L CA -0.832 54.062 54.840 0.089 0.000 0.948 216 L CB 1.019 43.171 42.059 0.155 0.000 1.553 216 L HN -0.196 nan 8.230 nan 0.000 0.419 217 c N 0.189 118.896 118.600 0.178 0.000 5.816 217 c HA -0.273 4.297 4.570 0.000 0.000 0.323 217 c C 2.498 176.652 174.090 0.108 0.000 2.386 217 c CA 1.919 58.351 56.329 0.172 0.000 2.153 217 c CB -1.857 40.762 42.510 0.182 0.000 3.164 217 c HN 1.208 nan 8.230 nan 0.000 0.303 218 E N -0.082 120.163 120.200 0.074 0.000 2.507 218 E HA -0.353 3.997 4.350 0.000 0.000 0.242 218 E C 0.630 177.263 176.600 0.055 0.000 1.169 218 E CA 2.676 59.107 56.400 0.052 0.000 0.972 218 E CB -0.920 28.802 29.700 0.036 0.000 0.806 218 E HN 0.892 nan 8.360 nan 0.000 0.449 219 D N 0.287 120.726 120.400 0.064 0.000 2.559 219 D HA 0.396 5.036 4.640 0.000 0.000 0.234 219 D C -0.176 176.162 176.300 0.065 0.000 1.226 219 D CA 0.776 54.809 54.000 0.056 0.000 0.830 219 D CB 0.936 41.765 40.800 0.048 0.000 1.028 219 D HN 0.490 nan 8.370 nan 0.000 0.492 220 G N 0.566 109.413 108.800 0.078 0.000 2.879 220 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 220 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 220 G C 0.058 175.018 174.900 0.099 0.000 1.115 220 G CA -0.733 44.415 45.100 0.081 0.000 0.770 220 G HN 0.601 nan 8.290 nan 0.000 0.601 221 c N 1.275 119.941 118.600 0.111 0.000 3.336 221 c HA 0.921 5.491 4.570 0.000 0.000 0.352 221 c C 0.046 174.221 174.090 0.142 0.000 1.567 221 c CA -1.485 54.939 56.329 0.157 0.000 1.328 221 c CB 0.973 43.642 42.510 0.265 0.000 1.922 221 c HN 1.114 nan 8.230 nan 0.000 0.439 222 L N 1.811 123.148 121.223 0.190 0.000 2.309 222 L HA 0.717 5.057 4.340 0.000 0.000 0.282 222 L C 0.286 177.276 176.870 0.201 0.000 1.036 222 L CA -0.354 54.579 54.840 0.156 0.000 0.806 222 L CB 1.380 43.511 42.059 0.119 0.000 1.220 222 L HN 1.016 nan 8.230 nan 0.000 0.429 223 A N 3.888 126.771 122.820 0.106 0.000 2.357 223 A HA 0.647 4.967 4.320 0.000 0.000 0.295 223 A C -1.047 176.572 177.584 0.058 0.000 1.121 223 A CA -0.459 51.616 52.037 0.065 0.000 0.742 223 A CB 1.314 20.251 19.000 -0.106 0.000 1.181 223 A HN 0.649 nan 8.150 nan 0.000 0.454 224 L N 3.767 125.046 121.223 0.092 0.000 2.292 224 L HA 0.683 5.023 4.340 0.000 0.000 0.284 224 L C -0.706 176.203 176.870 0.064 0.000 1.065 224 L CA -0.159 54.747 54.840 0.111 0.000 0.806 224 L CB 1.461 43.596 42.059 0.126 0.000 1.175 224 L HN 0.397 nan 8.230 nan 0.000 0.431 225 V N 4.280 124.250 119.914 0.093 0.000 2.383 225 V HA 0.377 4.497 4.120 0.000 0.000 0.275 225 V C -0.630 175.509 176.094 0.075 0.000 1.036 225 V CA -0.283 62.040 62.300 0.038 0.000 0.889 225 V CB 0.999 32.843 31.823 0.036 0.000 0.985 225 V HN 0.824 nan 8.190 nan 0.000 0.459 226 D N 2.994 123.399 120.400 0.009 0.000 2.386 226 D HA 0.194 4.835 4.640 0.000 0.000 0.247 226 D C 1.154 177.402 176.300 -0.086 0.000 1.336 226 D CA 0.084 54.069 54.000 -0.026 0.000 0.976 226 D CB 1.894 42.714 40.800 0.034 0.000 1.257 226 D HN 0.584 nan 8.370 nan 0.000 0.570 227 T N 0.118 114.523 114.554 -0.249 0.000 2.897 227 T HA -0.045 4.306 4.350 0.000 0.000 0.271 227 T C 1.700 176.398 174.700 -0.004 0.000 1.084 227 T CA 1.132 63.049 62.100 -0.305 0.000 1.123 227 T CB -0.136 68.152 68.868 -0.966 0.000 0.865 227 T HN 0.331 nan 8.240 nan 0.000 0.496 228 G N 0.455 109.227 108.800 -0.046 0.000 2.985 228 G HA2 0.520 4.480 3.960 0.000 0.000 0.209 228 G HA3 0.520 4.480 3.960 0.000 0.000 0.209 228 G C 0.419 175.309 174.900 -0.017 0.000 1.165 228 G CA 0.084 45.158 45.100 -0.044 0.000 0.776 228 G HN 0.864 nan 8.290 nan 0.000 0.541 229 A N 0.131 122.969 122.820 0.031 0.000 2.324 229 A HA 0.629 4.949 4.320 0.000 0.000 0.330 229 A C 1.152 178.782 177.584 0.077 0.000 1.165 229 A CA 0.167 52.238 52.037 0.057 0.000 0.813 229 A CB 1.313 20.362 19.000 0.081 0.000 1.197 229 A HN 0.317 nan 8.150 nan 0.000 0.484 230 S N 0.211 115.923 115.700 0.020 0.000 2.503 230 S HA 0.247 4.718 4.470 0.000 0.000 0.215 230 S C 0.053 174.621 174.600 -0.052 0.000 1.003 230 S CA 0.371 58.519 58.200 -0.087 0.000 0.910 230 S CB -0.224 62.758 63.200 -0.362 0.000 0.790 230 S HN 0.629 nan 8.310 nan 0.000 0.514 231 Y N 0.316 120.777 120.300 0.268 0.000 2.659 231 Y HA 0.619 5.169 4.550 0.000 0.000 0.333 231 Y C -0.027 176.026 175.900 0.254 0.000 1.064 231 Y CA -1.912 56.375 58.100 0.313 0.000 1.141 231 Y CB 0.726 39.459 38.460 0.454 0.000 1.316 231 Y HN -0.025 nan 8.280 nan 0.000 0.509 232 I N 1.707 122.529 120.570 0.421 0.000 2.396 232 I HA 0.434 4.605 4.170 0.000 0.000 0.292 232 I C -0.369 175.974 176.117 0.376 0.000 0.999 232 I CA -0.067 61.414 61.300 0.302 0.000 1.310 232 I CB 1.027 39.182 38.000 0.258 0.000 1.404 232 I HN 0.694 nan 8.210 nan 0.000 0.496 233 S N 4.089 120.013 115.700 0.374 0.000 2.579 233 S HA 0.918 5.388 4.470 0.000 0.000 0.272 233 S C -0.652 174.100 174.600 0.254 0.000 1.141 233 S CA -0.659 57.740 58.200 0.332 0.000 0.843 233 S CB 2.179 65.529 63.200 0.251 0.000 1.122 233 S HN 0.811 nan 8.310 nan 0.000 0.468 234 G N 0.509 109.254 108.800 -0.093 0.000 2.866 234 G HA2 0.656 4.616 3.960 0.000 0.000 0.289 234 G HA3 0.656 4.616 3.960 0.000 0.000 0.289 234 G C -0.301 174.321 174.900 -0.463 0.000 1.396 234 G CA -0.252 44.407 45.100 -0.735 0.000 0.848 234 G HN 1.587 nan 8.290 nan 0.000 0.515 235 S N -1.135 114.228 115.700 -0.561 0.000 2.560 235 S HA 0.113 4.583 4.470 0.000 0.000 0.276 235 S C 1.354 175.841 174.600 -0.189 0.000 1.350 235 S CA 1.021 59.053 58.200 -0.280 0.000 1.024 235 S CB 0.805 63.860 63.200 -0.241 0.000 0.864 235 S HN 0.547 nan 8.310 nan 0.000 0.536 236 T N 2.259 116.764 114.554 -0.081 0.000 2.929 236 T HA -0.056 4.294 4.350 0.000 0.000 0.271 236 T C 1.876 176.558 174.700 -0.030 0.000 1.085 236 T CA 1.626 63.716 62.100 -0.017 0.000 1.125 236 T CB -0.533 68.344 68.868 0.014 0.000 0.874 236 T HN 0.746 nan 8.240 nan 0.000 0.494 237 S N 1.049 116.712 115.700 -0.063 0.000 2.446 237 S HA 0.025 4.495 4.470 0.000 0.000 0.225 237 S C 2.234 176.799 174.600 -0.060 0.000 1.016 237 S CA 0.400 58.571 58.200 -0.047 0.000 0.943 237 S CB 0.051 63.230 63.200 -0.034 0.000 0.786 237 S HN 0.430 nan 8.310 nan 0.000 0.508 238 S N 1.280 116.909 115.700 -0.118 0.000 2.492 238 S HA 0.237 4.707 4.470 0.000 0.000 0.218 238 S C 1.565 176.116 174.600 -0.082 0.000 1.016 238 S CA -0.135 58.021 58.200 -0.074 0.000 0.916 238 S CB -0.122 63.032 63.200 -0.076 0.000 0.791 238 S HN 0.219 nan 8.310 nan 0.000 0.513 239 I N 2.651 123.128 120.570 -0.154 0.000 2.099 239 I HA -0.168 4.002 4.170 0.000 0.000 0.239 239 I C 2.603 178.608 176.117 -0.187 0.000 1.066 239 I CA 1.551 62.764 61.300 -0.146 0.000 1.324 239 I CB -1.299 36.638 38.000 -0.104 0.000 1.037 239 I HN 0.276 nan 8.210 nan 0.000 0.401 240 E N 0.721 120.857 120.200 -0.108 0.000 2.108 240 E HA -0.282 4.069 4.350 0.000 0.000 0.203 240 E C 2.302 178.852 176.600 -0.082 0.000 1.022 240 E CA 1.984 58.348 56.400 -0.060 0.000 0.823 240 E CB -0.057 29.651 29.700 0.015 0.000 0.744 240 E HN 0.228 nan 8.360 nan 0.000 0.456 241 K N -0.218 120.149 120.400 -0.055 0.000 2.001 241 K HA -0.140 4.181 4.320 0.000 0.000 0.208 241 K C 2.111 178.682 176.600 -0.048 0.000 1.048 241 K CA 1.071 57.338 56.287 -0.033 0.000 0.932 241 K CB -0.428 32.068 32.500 -0.007 0.000 0.715 241 K HN 0.200 nan 8.250 nan 0.000 0.437 242 L N 1.676 122.868 121.223 -0.052 0.000 1.990 242 L HA -0.227 4.114 4.340 0.000 0.000 0.213 242 L C 2.069 178.864 176.870 -0.125 0.000 1.072 242 L CA 1.865 56.669 54.840 -0.060 0.000 0.755 242 L CB -1.154 40.896 42.059 -0.016 0.000 0.889 242 L HN 0.208 nan 8.230 nan 0.000 0.432 243 M N -0.270 119.197 119.600 -0.222 0.000 2.144 243 M HA -0.245 4.235 4.480 0.000 0.000 0.260 243 M C 2.213 178.438 176.300 -0.125 0.000 1.067 243 M CA 1.600 56.724 55.300 -0.294 0.000 1.095 243 M CB -1.251 30.922 32.600 -0.711 0.000 1.365 243 M HN 0.403 nan 8.290 nan 0.000 0.406 244 E N -0.113 120.041 120.200 -0.078 0.000 2.058 244 E HA -0.137 4.213 4.350 0.000 0.000 0.194 244 E C 1.943 178.532 176.600 -0.018 0.000 0.997 244 E CA 1.443 57.829 56.400 -0.023 0.000 0.801 244 E CB -0.005 29.687 29.700 -0.014 0.000 0.746 244 E HN 0.482 nan 8.360 nan 0.000 0.450 245 A N 0.979 123.781 122.820 -0.030 0.000 1.844 245 A HA -0.248 4.073 4.320 0.000 0.000 0.214 245 A C 2.144 179.721 177.584 -0.012 0.000 1.217 245 A CA 1.852 53.876 52.037 -0.021 0.000 0.644 245 A CB -1.249 17.733 19.000 -0.030 0.000 0.850 245 A HN 0.282 nan 8.150 nan 0.000 0.456 246 L N -1.182 120.027 121.223 -0.024 0.000 2.123 246 L HA -0.210 4.130 4.340 0.000 0.000 0.217 246 L C 1.845 178.726 176.870 0.019 0.000 1.081 246 L CA 1.345 56.186 54.840 0.002 0.000 0.772 246 L CB -1.033 41.013 42.059 -0.022 0.000 0.890 246 L HN 0.954 nan 8.230 nan 0.000 0.437 247 G N -1.149 107.656 108.800 0.009 0.000 2.131 247 G HA2 -0.077 3.883 3.960 0.000 0.000 0.201 247 G HA3 -0.077 3.883 3.960 0.000 0.000 0.201 247 G C 0.096 175.025 174.900 0.048 0.000 1.000 247 G CA -0.138 44.979 45.100 0.028 0.000 0.680 247 G HN 0.662 nan 8.290 nan 0.000 0.514 248 A N -0.696 122.158 122.820 0.057 0.000 2.282 248 A HA 0.905 5.226 4.320 0.000 0.000 0.319 248 A C 0.343 178.041 177.584 0.190 0.000 1.121 248 A CA -0.156 51.950 52.037 0.116 0.000 0.836 248 A CB 0.981 20.062 19.000 0.135 0.000 1.146 248 A HN 0.290 nan 8.150 nan 0.000 0.494 249 K N -0.006 120.504 120.400 0.184 0.000 2.210 249 K HA 0.455 4.775 4.320 0.000 0.000 0.236 249 K C 0.763 177.369 176.600 0.011 0.000 1.016 249 K CA -0.526 55.831 56.287 0.116 0.000 0.913 249 K CB 0.750 33.270 32.500 0.033 0.000 1.141 249 K HN 0.564 nan 8.250 nan 0.000 0.462 250 K N 0.716 121.008 120.400 -0.179 0.000 2.284 250 K HA 0.072 4.392 4.320 0.000 0.000 0.198 250 K C 0.282 176.653 176.600 -0.383 0.000 1.048 250 K CA 0.147 56.150 56.287 -0.474 0.000 0.987 250 K CB 0.292 32.519 32.500 -0.455 0.000 0.800 250 K HN 0.410 nan 8.250 nan 0.000 0.486 251 R N 0.473 120.841 120.500 -0.220 0.000 3.962 251 R HA -0.261 4.079 4.340 0.000 0.000 0.309 251 R C 0.596 176.744 176.300 -0.252 0.000 1.272 251 R CA 1.166 57.162 56.100 -0.173 0.000 0.967 251 R CB -0.838 29.406 30.300 -0.093 0.000 1.330 251 R HN 0.434 nan 8.270 nan 0.000 0.563 252 L N -3.778 117.220 121.223 -0.375 0.000 2.193 252 L HA -0.310 4.030 4.340 0.000 0.000 0.487 252 L C 0.764 177.231 176.870 -0.671 0.000 1.203 252 L CA 2.751 57.193 54.840 -0.664 0.000 3.298 252 L CB -1.430 39.956 42.059 -1.120 0.000 0.937 252 L HN 0.172 nan 8.230 nan 0.000 0.813 253 F N 0.361 120.276 119.950 -0.058 0.000 2.728 253 F HA 0.382 4.909 4.527 0.000 0.000 0.314 253 F C 0.256 176.060 175.800 0.006 0.000 1.094 253 F CA -0.077 57.939 58.000 0.026 0.000 1.217 253 F CB 0.545 39.603 39.000 0.098 0.000 1.056 253 F HN 0.356 nan 8.300 nan 0.000 0.577 254 D N -2.060 118.325 120.400 -0.025 0.000 2.602 254 D HA 0.254 4.895 4.640 0.000 0.000 0.236 254 D C -0.957 175.229 176.300 -0.190 0.000 1.209 254 D CA -0.814 53.085 54.000 -0.169 0.000 0.831 254 D CB 0.780 41.507 40.800 -0.121 0.000 1.478 254 D HN -0.185 nan 8.370 nan 0.000 0.438 255 Y N -0.228 119.982 120.300 -0.150 0.000 2.378 255 Y HA 0.700 5.250 4.550 0.000 0.000 0.351 255 Y C 0.548 176.425 175.900 -0.038 0.000 1.351 255 Y CA -0.595 57.462 58.100 -0.071 0.000 1.616 255 Y CB 0.769 39.193 38.460 -0.061 0.000 1.622 255 Y HN 0.347 nan 8.280 nan 0.000 0.568 256 V N -0.389 119.628 119.914 0.172 0.000 3.279 256 V HA 0.487 4.608 4.120 0.000 0.000 0.281 256 V C -1.628 174.526 176.094 0.100 0.000 1.601 256 V CA -0.790 61.573 62.300 0.106 0.000 1.044 256 V CB 2.205 34.063 31.823 0.058 0.000 1.205 256 V HN 0.499 nan 8.190 nan 0.000 0.464 257 V N 2.342 122.307 119.914 0.086 0.000 3.167 257 V HA 0.658 4.779 4.120 0.000 0.000 0.310 257 V C -0.658 175.471 176.094 0.058 0.000 1.207 257 V CA -0.926 61.419 62.300 0.075 0.000 1.059 257 V CB 2.469 34.345 31.823 0.087 0.000 1.079 257 V HN 0.951 nan 8.190 nan 0.000 0.446 258 K N 1.120 121.551 120.400 0.051 0.000 2.276 258 K HA 0.247 4.567 4.320 0.000 0.000 0.283 258 K C 1.005 177.630 176.600 0.042 0.000 1.044 258 K CA 0.307 56.620 56.287 0.043 0.000 0.944 258 K CB 0.572 33.098 32.500 0.042 0.000 1.012 258 K HN 0.865 nan 8.250 nan 0.000 0.472 259 c N 3.033 121.654 118.600 0.034 0.000 2.401 259 c HA -0.171 4.399 4.570 0.000 0.000 0.286 259 c C 1.868 175.996 174.090 0.063 0.000 1.332 259 c CA 1.016 57.359 56.329 0.025 0.000 1.795 259 c CB -1.852 40.638 42.510 -0.033 0.000 1.922 259 c HN 1.001 nan 8.230 nan 0.000 0.520 260 N N 2.032 120.779 118.700 0.078 0.000 2.142 260 N HA -0.208 4.532 4.740 0.000 0.000 0.186 260 N C 1.508 177.077 175.510 0.098 0.000 1.023 260 N CA 1.462 54.575 53.050 0.104 0.000 0.852 260 N CB -0.560 37.971 38.487 0.073 0.000 0.998 260 N HN 0.565 nan 8.380 nan 0.000 0.424 261 E N 1.083 121.324 120.200 0.069 0.000 2.130 261 E HA -0.149 4.201 4.350 0.000 0.000 0.196 261 E C 2.018 178.654 176.600 0.060 0.000 0.998 261 E CA 1.268 57.703 56.400 0.059 0.000 0.806 261 E CB -0.564 29.169 29.700 0.054 0.000 0.738 261 E HN 0.544 nan 8.360 nan 0.000 0.459 262 G N 1.994 110.828 108.800 0.057 0.000 2.870 262 G HA2 -0.292 3.669 3.960 0.000 0.000 0.237 262 G HA3 -0.292 3.669 3.960 0.000 0.000 0.237 262 G C -1.219 173.694 174.900 0.022 0.000 1.209 262 G CA 1.217 46.336 45.100 0.032 0.000 0.769 262 G HN 0.274 nan 8.290 nan 0.000 0.704 263 P HA 0.231 nan 4.420 nan 0.000 0.277 263 P C 0.136 177.453 177.300 0.027 0.000 1.617 263 P CA 0.945 64.076 63.100 0.052 0.000 0.829 263 P CB 0.014 31.809 31.700 0.159 0.000 1.774 264 T N -2.304 112.260 114.554 0.016 0.000 3.207 264 T HA 0.112 4.462 4.350 0.000 0.000 0.277 264 T C 0.270 174.988 174.700 0.030 0.000 0.865 264 T CA -0.189 61.923 62.100 0.021 0.000 0.857 264 T CB 0.045 68.934 68.868 0.035 0.000 1.240 264 T HN -0.062 nan 8.240 nan 0.000 0.618 265 L N 4.445 125.695 121.223 0.046 0.000 2.514 265 L HA 0.254 4.595 4.340 0.000 0.000 0.280 265 L C -1.611 175.322 176.870 0.106 0.000 1.223 265 L CA -1.154 53.751 54.840 0.109 0.000 0.864 265 L CB -0.064 42.117 42.059 0.203 0.000 1.118 265 L HN 0.072 nan 8.230 nan 0.000 0.494 266 P HA 0.081 nan 4.420 nan 0.000 0.282 266 P C -0.904 176.493 177.300 0.161 0.000 1.286 266 P CA -0.530 62.625 63.100 0.091 0.000 0.777 266 P CB 0.520 32.257 31.700 0.062 0.000 1.184 267 D N -0.721 119.745 120.400 0.109 0.000 2.283 267 D HA 0.416 5.056 4.640 0.000 0.000 0.248 267 D C 0.132 176.501 176.300 0.116 0.000 1.072 267 D CA 0.040 54.125 54.000 0.141 0.000 0.929 267 D CB 0.349 41.183 40.800 0.056 0.000 1.182 267 D HN 0.196 nan 8.370 nan 0.000 0.433 268 I N 0.596 121.236 120.570 0.117 0.000 2.603 268 I HA 0.358 4.528 4.170 0.000 0.000 0.300 268 I C -0.057 175.944 176.117 -0.193 0.000 1.017 268 I CA -0.637 60.585 61.300 -0.129 0.000 1.098 268 I CB 1.832 39.696 38.000 -0.228 0.000 1.279 268 I HN 0.088 nan 8.210 nan 0.000 0.437 269 S N 3.914 119.396 115.700 -0.363 0.000 2.568 269 S HA 0.699 5.169 4.470 0.000 0.000 0.293 269 S C -0.994 173.327 174.600 -0.465 0.000 1.089 269 S CA -0.552 57.503 58.200 -0.242 0.000 0.945 269 S CB 1.706 64.860 63.200 -0.077 0.000 1.077 269 S HN 0.325 nan 8.310 nan 0.000 0.485 270 F N 1.454 121.431 119.950 0.046 0.000 2.499 270 F HA 0.290 4.817 4.527 0.000 0.000 0.333 270 F C 0.028 175.878 175.800 0.083 0.000 1.138 270 F CA -0.739 57.253 58.000 -0.014 0.000 0.945 270 F CB 1.119 40.081 39.000 -0.062 0.000 1.181 270 F HN 0.632 nan 8.300 nan 0.000 0.435 271 H N 4.381 123.499 119.070 0.080 0.000 2.908 271 H HA 0.529 5.085 4.556 0.000 0.000 0.269 271 H C -1.366 174.007 175.328 0.074 0.000 1.303 271 H CA -0.378 55.703 56.048 0.055 0.000 1.341 271 H CB 0.089 29.848 29.762 -0.004 0.000 1.519 271 H HN 0.405 nan 8.280 nan 0.000 0.505 272 L N 3.060 124.105 121.223 -0.297 0.000 2.329 272 L HA 0.369 4.709 4.340 0.000 0.000 0.279 272 L C 1.132 177.859 176.870 -0.239 0.000 1.014 272 L CA 0.043 54.748 54.840 -0.224 0.000 0.814 272 L CB 1.644 43.691 42.059 -0.021 0.000 1.257 272 L HN 0.858 nan 8.230 nan 0.000 0.424 273 G N 2.418 111.116 108.800 -0.171 0.000 2.451 273 G HA2 -0.032 3.929 3.960 0.000 0.000 0.296 273 G HA3 -0.032 3.929 3.960 0.000 0.000 0.296 273 G C 1.056 175.958 174.900 0.003 0.000 0.922 273 G CA 1.141 46.219 45.100 -0.037 0.000 1.074 273 G HN 1.590 nan 8.290 nan 0.000 0.509 274 G N -1.604 107.210 108.800 0.022 0.000 2.189 274 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 274 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 274 G C 0.451 175.446 174.900 0.159 0.000 0.975 274 G CA 1.211 46.455 45.100 0.241 0.000 0.644 274 G HN 0.901 nan 8.290 nan 0.000 0.537 275 K N 0.150 120.576 120.400 0.043 0.000 2.328 275 K HA 0.623 4.943 4.320 0.000 0.000 0.246 275 K C -0.553 175.962 176.600 -0.140 0.000 0.955 275 K CA -0.696 55.491 56.287 -0.166 0.000 0.817 275 K CB 2.075 34.324 32.500 -0.418 0.000 1.208 275 K HN 0.295 nan 8.250 nan 0.000 0.432 276 E N 1.534 121.560 120.200 -0.291 0.000 2.185 276 E HA 0.238 4.589 4.350 0.000 0.000 0.261 276 E C -1.225 175.150 176.600 -0.376 0.000 0.879 276 E CA -0.554 55.750 56.400 -0.159 0.000 0.756 276 E CB 1.037 30.722 29.700 -0.026 0.000 1.152 276 E HN 0.343 nan 8.360 nan 0.000 0.416 277 Y N 1.971 122.242 120.300 -0.048 0.000 2.535 277 Y HA 0.174 4.724 4.550 0.000 0.000 0.349 277 Y C 0.330 176.345 175.900 0.192 0.000 0.992 277 Y CA -0.353 57.692 58.100 -0.091 0.000 1.248 277 Y CB 0.837 39.098 38.460 -0.331 0.000 1.124 277 Y HN 0.219 nan 8.280 nan 0.000 0.520 278 T N 5.004 119.723 114.554 0.274 0.000 2.837 278 T HA 0.533 4.883 4.350 0.000 0.000 0.285 278 T C -0.205 174.665 174.700 0.283 0.000 0.984 278 T CA -0.701 61.537 62.100 0.230 0.000 1.049 278 T CB 0.810 69.743 68.868 0.108 0.000 0.947 278 T HN 0.372 nan 8.240 nan 0.000 0.472 279 L N 3.780 125.170 121.223 0.279 0.000 2.319 279 L HA 0.403 4.743 4.340 0.000 0.000 0.281 279 L C 0.871 177.852 176.870 0.184 0.000 1.005 279 L CA -0.986 54.016 54.840 0.269 0.000 0.828 279 L CB 1.576 43.902 42.059 0.444 0.000 1.227 279 L HN 0.782 nan 8.230 nan 0.000 0.415 280 T N -1.510 113.068 114.554 0.040 0.000 2.899 280 T HA 0.020 4.370 4.350 0.000 0.000 0.295 280 T C 1.273 175.801 174.700 -0.287 0.000 1.033 280 T CA -0.305 61.755 62.100 -0.066 0.000 1.084 280 T CB 1.726 70.554 68.868 -0.067 0.000 0.979 280 T HN 0.578 nan 8.240 nan 0.000 0.532 281 S N 1.453 116.893 115.700 -0.435 0.000 2.413 281 S HA -0.237 4.234 4.470 0.000 0.000 0.237 281 S C 2.149 176.307 174.600 -0.736 0.000 1.044 281 S CA 1.570 59.230 58.200 -0.901 0.000 1.024 281 S CB -1.006 61.956 63.200 -0.397 0.000 0.829 281 S HN 0.916 nan 8.310 nan 0.000 0.475 282 A N 1.060 123.657 122.820 -0.371 0.000 1.898 282 A HA 0.011 4.331 4.320 0.000 0.000 0.214 282 A C 1.816 179.256 177.584 -0.241 0.000 1.183 282 A CA 1.384 53.272 52.037 -0.247 0.000 0.622 282 A CB -0.710 18.212 19.000 -0.131 0.000 0.824 282 A HN 0.540 nan 8.150 nan 0.000 0.444 283 D N -1.062 119.217 120.400 -0.202 0.000 2.315 283 D HA -0.166 4.474 4.640 0.000 0.000 0.211 283 D C 1.149 177.420 176.300 -0.048 0.000 0.977 283 D CA 1.783 55.720 54.000 -0.104 0.000 0.894 283 D CB -0.210 40.578 40.800 -0.020 0.000 0.910 283 D HN 0.857 nan 8.370 nan 0.000 0.490 284 Y N -2.129 118.120 120.300 -0.085 0.000 2.527 284 Y HA 0.433 4.983 4.550 0.000 0.000 0.247 284 Y C 0.130 175.931 175.900 -0.165 0.000 1.138 284 Y CA -0.659 57.383 58.100 -0.097 0.000 1.228 284 Y CB 0.004 38.480 38.460 0.027 0.000 1.252 284 Y HN -0.325 nan 8.280 nan 0.000 0.531 285 V N 1.308 121.171 119.914 -0.085 0.000 2.732 285 V HA 0.307 4.428 4.120 0.000 0.000 0.310 285 V C -0.998 174.969 176.094 -0.213 0.000 1.053 285 V CA -0.717 61.560 62.300 -0.038 0.000 0.957 285 V CB 1.816 33.601 31.823 -0.064 0.000 1.018 285 V HN 0.116 nan 8.190 nan 0.000 0.452 286 F N 1.852 121.839 119.950 0.061 0.000 2.318 286 F HA 0.358 4.885 4.527 0.000 0.000 0.356 286 F C 0.651 176.432 175.800 -0.032 0.000 1.109 286 F CA -0.323 57.698 58.000 0.035 0.000 1.234 286 F CB 1.069 40.109 39.000 0.067 0.000 1.545 286 F HN 0.443 nan 8.300 nan 0.000 0.534 287 Q N 2.491 122.307 119.800 0.026 0.000 2.641 287 Q HA 0.061 4.401 4.340 0.000 0.000 0.225 287 Q C -0.122 175.790 176.000 -0.147 0.000 1.309 287 Q CA 0.170 55.894 55.803 -0.132 0.000 0.935 287 Q CB -0.013 28.552 28.738 -0.287 0.000 1.557 287 Q HN 0.514 nan 8.270 nan 0.000 0.563 288 E N 0.364 120.522 120.200 -0.070 0.000 2.336 288 E HA 0.348 4.698 4.350 0.000 0.000 0.214 288 E C -0.679 175.880 176.600 -0.069 0.000 1.144 288 E CA -0.354 56.016 56.400 -0.050 0.000 1.294 288 E CB 0.697 30.394 29.700 -0.005 0.000 1.263 288 E HN 0.264 nan 8.360 nan 0.000 0.439 289 S N -0.949 114.642 115.700 -0.180 0.000 2.707 289 S HA 0.278 4.748 4.470 0.000 0.000 0.270 289 S C -1.766 172.711 174.600 -0.205 0.000 1.031 289 S CA -0.760 57.388 58.200 -0.086 0.000 0.866 289 S CB 0.140 63.324 63.200 -0.027 0.000 1.114 289 S HN 0.284 nan 8.310 nan 0.000 0.465 290 Y N 0.561 120.875 120.300 0.022 0.000 2.830 290 Y HA 0.278 4.829 4.550 0.000 0.000 0.255 290 Y C 0.585 176.496 175.900 0.018 0.000 1.130 290 Y CA -0.496 57.615 58.100 0.019 0.000 1.217 290 Y CB 0.344 38.812 38.460 0.012 0.000 1.296 290 Y HN 0.423 nan 8.280 nan 0.000 0.571 291 S N -0.597 115.188 115.700 0.142 0.000 2.465 291 S HA 0.156 4.627 4.470 0.000 0.000 0.279 291 S C 1.484 176.123 174.600 0.065 0.000 1.201 291 S CA 0.100 58.356 58.200 0.093 0.000 1.053 291 S CB 1.893 65.136 63.200 0.072 0.000 0.953 291 S HN 0.350 nan 8.310 nan 0.000 0.488 292 S N 2.128 117.863 115.700 0.058 0.000 2.408 292 S HA -0.267 4.203 4.470 0.000 0.000 0.241 292 S C 1.228 175.850 174.600 0.037 0.000 1.080 292 S CA 1.550 59.777 58.200 0.044 0.000 1.109 292 S CB -0.346 62.875 63.200 0.036 0.000 0.966 292 S HN 0.704 nan 8.310 nan 0.000 0.449 293 K N 1.767 122.187 120.400 0.034 0.000 2.518 293 K HA 0.241 4.561 4.320 0.000 0.000 0.244 293 K C -0.914 175.702 176.600 0.026 0.000 1.232 293 K CA 0.041 56.344 56.287 0.027 0.000 1.189 293 K CB -0.387 32.127 32.500 0.023 0.000 1.737 293 K HN 0.258 nan 8.250 nan 0.000 0.333 294 K N 1.526 121.942 120.400 0.026 0.000 2.774 294 K HA 0.241 4.561 4.320 0.000 0.000 0.283 294 K C -1.309 175.305 176.600 0.024 0.000 1.050 294 K CA -0.620 55.681 56.287 0.023 0.000 0.872 294 K CB 1.073 33.586 32.500 0.022 0.000 1.434 294 K HN 0.248 nan 8.250 nan 0.000 0.372 295 L N 1.684 122.920 121.223 0.022 0.000 2.296 295 L HA 0.494 4.835 4.340 0.000 0.000 0.286 295 L C -0.470 176.420 176.870 0.034 0.000 1.023 295 L CA -0.841 54.016 54.840 0.028 0.000 0.812 295 L CB 1.580 43.653 42.059 0.024 0.000 1.223 295 L HN 0.502 nan 8.230 nan 0.000 0.421 296 c N 1.695 120.322 118.600 0.046 0.000 2.322 296 c HA 0.568 5.138 4.570 0.000 0.000 0.324 296 c C 0.706 174.859 174.090 0.104 0.000 1.284 296 c CA -0.671 55.698 56.329 0.067 0.000 1.606 296 c CB 1.381 43.918 42.510 0.044 0.000 2.251 296 c HN 0.819 nan 8.230 nan 0.000 0.502 297 T N 2.104 116.744 114.554 0.142 0.000 2.918 297 T HA 0.720 5.070 4.350 0.000 0.000 0.283 297 T C -0.301 174.554 174.700 0.258 0.000 1.001 297 T CA -0.610 61.584 62.100 0.157 0.000 1.041 297 T CB 0.636 69.575 68.868 0.118 0.000 1.028 297 T HN 0.542 nan 8.240 nan 0.000 0.511 298 L N 0.393 121.723 121.223 0.178 0.000 2.399 298 L HA 0.754 5.095 4.340 0.000 0.000 0.265 298 L C 1.012 177.975 176.870 0.154 0.000 1.089 298 L CA -1.409 53.539 54.840 0.181 0.000 0.802 298 L CB 0.577 42.735 42.059 0.165 0.000 1.180 298 L HN 0.787 nan 8.230 nan 0.000 0.454 299 A N 2.419 125.352 122.820 0.189 0.000 2.579 299 A HA 0.568 4.888 4.320 0.000 0.000 0.273 299 A C 0.234 178.017 177.584 0.332 0.000 1.363 299 A CA -0.082 52.174 52.037 0.366 0.000 0.953 299 A CB -0.924 18.258 19.000 0.302 0.000 1.034 299 A HN 0.594 nan 8.150 nan 0.000 0.536 300 I N -0.781 119.861 120.570 0.120 0.000 2.608 300 I HA 0.484 4.654 4.170 0.000 0.000 0.295 300 I C -0.185 175.956 176.117 0.041 0.000 1.049 300 I CA -0.697 60.695 61.300 0.154 0.000 1.063 300 I CB 1.900 39.953 38.000 0.088 0.000 1.248 300 I HN 0.222 nan 8.210 nan 0.000 0.424 301 H N 2.049 121.213 119.070 0.157 0.000 2.959 301 H HA 0.737 5.293 4.556 0.000 0.000 0.296 301 H C -1.163 174.245 175.328 0.133 0.000 1.421 301 H CA -0.795 55.345 56.048 0.154 0.000 1.206 301 H CB 2.381 32.235 29.762 0.153 0.000 1.891 301 H HN 0.648 nan 8.280 nan 0.000 0.573 302 A N 1.294 124.352 122.820 0.397 0.000 2.318 302 A HA 0.640 4.960 4.320 0.000 0.000 0.324 302 A C -0.891 176.784 177.584 0.152 0.000 1.170 302 A CA -0.418 51.742 52.037 0.205 0.000 0.810 302 A CB 0.820 19.951 19.000 0.219 0.000 1.198 302 A HN 0.442 nan 8.150 nan 0.000 0.484 303 M N 2.440 122.077 119.600 0.063 0.000 2.255 303 M HA 0.311 4.792 4.480 0.000 0.000 0.275 303 M C -2.288 174.017 176.300 0.009 0.000 1.050 303 M CA -0.391 54.934 55.300 0.042 0.000 0.978 303 M CB 2.049 34.679 32.600 0.051 0.000 1.761 303 M HN 0.612 nan 8.290 nan 0.000 0.479 304 D N 5.785 126.195 120.400 0.016 0.000 2.412 304 D HA 0.431 5.072 4.640 0.000 0.000 0.224 304 D C -0.689 175.621 176.300 0.016 0.000 1.093 304 D CA 0.056 54.056 54.000 -0.000 0.000 0.850 304 D CB 0.922 41.722 40.800 0.001 0.000 1.046 304 D HN 0.512 nan 8.370 nan 0.000 0.507 305 I N 4.791 125.372 120.570 0.018 0.000 2.321 305 I HA 0.198 4.369 4.170 0.000 0.000 0.291 305 I C -1.983 174.149 176.117 0.026 0.000 0.998 305 I CA -1.896 59.425 61.300 0.036 0.000 1.227 305 I CB 1.453 39.485 38.000 0.053 0.000 1.368 305 I HN 0.052 nan 8.210 nan 0.000 0.466 306 P HA 0.131 nan 4.420 nan 0.000 0.272 306 P C -2.161 175.152 177.300 0.022 0.000 1.230 306 P CA -1.565 61.547 63.100 0.020 0.000 0.788 306 P CB -0.023 31.688 31.700 0.018 0.000 0.949 307 P HA -0.150 nan 4.420 nan 0.000 0.226 307 P C -1.446 175.863 177.300 0.016 0.000 1.139 307 P CA 1.502 64.611 63.100 0.016 0.000 0.777 307 P CB -1.640 30.067 31.700 0.012 0.000 0.757 308 P HA -0.137 nan 4.420 nan 0.000 0.208 308 P C 1.877 179.192 177.300 0.026 0.000 1.195 308 P CA 2.483 65.594 63.100 0.018 0.000 0.927 308 P CB -0.585 31.127 31.700 0.021 0.000 0.778 309 T N -4.259 110.317 114.554 0.037 0.000 3.019 309 T HA 0.273 4.623 4.350 0.000 0.000 0.247 309 T C 1.164 175.892 174.700 0.047 0.000 0.992 309 T CA 0.470 62.597 62.100 0.045 0.000 1.036 309 T CB -0.921 67.984 68.868 0.061 0.000 1.063 309 T HN 0.080 nan 8.240 nan 0.000 0.476 310 G N 2.711 111.539 108.800 0.046 0.000 2.653 310 G HA2 0.526 4.486 3.960 0.000 0.000 0.265 310 G HA3 0.526 4.486 3.960 0.000 0.000 0.265 310 G C -2.708 172.209 174.900 0.027 0.000 1.237 310 G CA -1.279 43.844 45.100 0.040 0.000 0.946 310 G HN 0.293 nan 8.290 nan 0.000 0.522 311 P HA 0.254 nan 4.420 nan 0.000 0.268 311 P C -0.176 177.137 177.300 0.022 0.000 1.204 311 P CA 0.371 63.471 63.100 0.000 0.000 0.768 311 P CB 1.239 32.929 31.700 -0.017 0.000 0.842 312 T N 2.048 116.610 114.554 0.014 0.000 2.886 312 T HA 0.416 4.766 4.350 0.000 0.000 0.330 312 T C -1.802 172.962 174.700 0.106 0.000 1.488 312 T CA -0.525 61.628 62.100 0.089 0.000 1.054 312 T CB 0.276 69.207 68.868 0.105 0.000 1.348 312 T HN 0.112 nan 8.240 nan 0.000 0.489 313 W N 2.210 123.527 121.300 0.028 0.000 2.303 313 W HA 0.690 5.350 4.660 0.000 0.000 0.334 313 W C 0.265 176.779 176.519 -0.009 0.000 1.197 313 W CA -0.436 56.922 57.345 0.022 0.000 1.262 313 W CB 0.986 30.454 29.460 0.013 0.000 1.153 313 W HN 0.797 nan 8.180 nan 0.000 0.596 314 A N 3.819 126.810 122.820 0.285 0.000 2.287 314 A HA 0.704 5.024 4.320 0.000 0.000 0.317 314 A C -1.194 176.422 177.584 0.052 0.000 1.220 314 A CA -0.752 51.371 52.037 0.144 0.000 0.835 314 A CB 0.192 19.277 19.000 0.143 0.000 1.180 314 A HN 0.653 nan 8.150 nan 0.000 0.500 315 L N 3.938 125.103 121.223 -0.096 0.000 2.259 315 L HA 0.525 4.865 4.340 0.000 0.000 0.288 315 L C 1.033 177.872 176.870 -0.051 0.000 1.051 315 L CA -0.361 54.331 54.840 -0.246 0.000 0.824 315 L CB 0.938 42.540 42.059 -0.763 0.000 1.206 315 L HN 0.827 nan 8.230 nan 0.000 0.429 316 G N 1.291 110.133 108.800 0.071 0.000 2.695 316 G HA2 0.438 4.398 3.960 0.000 0.000 0.213 316 G HA3 0.438 4.398 3.960 0.000 0.000 0.213 316 G C 1.049 176.050 174.900 0.169 0.000 1.406 316 G CA 0.106 45.275 45.100 0.114 0.000 1.049 316 G HN 0.617 nan 8.290 nan 0.000 0.573 317 A N -1.057 121.884 122.820 0.201 0.000 2.009 317 A HA -0.137 4.183 4.320 0.000 0.000 0.222 317 A C 2.407 180.127 177.584 0.226 0.000 1.175 317 A CA 2.954 55.145 52.037 0.255 0.000 0.651 317 A CB -1.355 17.783 19.000 0.230 0.000 0.815 317 A HN 0.612 nan 8.150 nan 0.000 0.459 318 T N -1.533 113.167 114.554 0.242 0.000 2.737 318 T HA -0.181 4.169 4.350 0.000 0.000 0.269 318 T C 1.600 176.427 174.700 0.211 0.000 1.040 318 T CA 1.636 63.876 62.100 0.233 0.000 1.142 318 T CB -0.352 68.682 68.868 0.276 0.000 0.861 318 T HN 0.512 nan 8.240 nan 0.000 0.456 319 F N 1.170 121.162 119.950 0.070 0.000 2.188 319 F HA 0.202 4.729 4.527 0.000 0.000 0.289 319 F C 1.929 177.792 175.800 0.105 0.000 1.082 319 F CA 0.510 58.548 58.000 0.064 0.000 1.282 319 F CB -0.018 38.929 39.000 -0.088 0.000 1.060 319 F HN -0.063 nan 8.300 nan 0.000 0.493 320 I N 1.469 122.192 120.570 0.255 0.000 2.850 320 I HA -0.206 3.964 4.170 0.000 0.000 0.266 320 I C 2.141 178.234 176.117 -0.040 0.000 1.257 320 I CA 1.222 62.567 61.300 0.075 0.000 1.465 320 I CB -1.414 36.463 38.000 -0.204 0.000 1.091 320 I HN 0.325 nan 8.210 nan 0.000 0.467 321 R N 1.636 122.122 120.500 -0.024 0.000 2.275 321 R HA -0.070 4.270 4.340 0.000 0.000 0.199 321 R C 1.970 178.193 176.300 -0.128 0.000 0.989 321 R CA 0.850 56.916 56.100 -0.058 0.000 1.016 321 R CB -0.086 30.224 30.300 0.017 0.000 0.918 321 R HN 0.254 nan 8.270 nan 0.000 0.473 322 K N -0.081 120.160 120.400 -0.265 0.000 2.287 322 K HA 0.127 4.447 4.320 0.000 0.000 0.199 322 K C -0.689 175.437 176.600 -0.790 0.000 1.061 322 K CA 0.148 56.076 56.287 -0.598 0.000 0.976 322 K CB 0.401 32.409 32.500 -0.820 0.000 0.898 322 K HN 0.117 nan 8.250 nan 0.000 0.492 323 F N 1.342 121.219 119.950 -0.120 0.000 2.434 323 F HA 0.245 4.772 4.527 0.000 0.000 0.355 323 F C -0.668 175.245 175.800 0.188 0.000 1.115 323 F CA -1.364 56.669 58.000 0.055 0.000 1.010 323 F CB 0.893 39.855 39.000 -0.063 0.000 1.234 323 F HN -0.069 nan 8.300 nan 0.000 0.439 324 Y N 3.130 123.584 120.300 0.256 0.000 2.802 324 Y HA 0.066 4.616 4.550 0.000 0.000 0.333 324 Y C 0.233 176.229 175.900 0.160 0.000 1.244 324 Y CA 0.489 58.712 58.100 0.205 0.000 1.558 324 Y CB 0.300 38.877 38.460 0.194 0.000 1.233 324 Y HN 0.531 nan 8.280 nan 0.000 0.547 325 T N 7.226 121.565 114.554 -0.358 0.000 2.797 325 T HA 0.228 4.579 4.350 0.000 0.000 0.279 325 T C -0.874 173.354 174.700 -0.786 0.000 0.991 325 T CA -0.848 60.901 62.100 -0.586 0.000 0.979 325 T CB 1.087 69.531 68.868 -0.707 0.000 0.943 325 T HN 0.677 nan 8.240 nan 0.000 0.444 326 E N 2.868 122.552 120.200 -0.860 0.000 2.158 326 E HA 0.447 4.797 4.350 0.000 0.000 0.271 326 E C -1.372 174.648 176.600 -0.966 0.000 0.911 326 E CA -0.750 55.186 56.400 -0.772 0.000 0.767 326 E CB 0.701 29.910 29.700 -0.818 0.000 1.120 326 E HN 0.425 nan 8.360 nan 0.000 0.405 327 F N 2.895 122.284 119.950 -0.935 0.000 2.405 327 F HA 0.233 4.760 4.527 0.000 0.000 0.355 327 F C 0.385 175.664 175.800 -0.869 0.000 1.121 327 F CA -0.709 56.552 58.000 -1.232 0.000 1.112 327 F CB 1.183 38.833 39.000 -2.250 0.000 1.126 327 F HN 0.394 nan 8.300 nan 0.000 0.481 328 D N 3.173 123.448 120.400 -0.208 0.000 2.359 328 D HA 0.202 4.843 4.640 0.000 0.000 0.230 328 D C 1.047 177.473 176.300 0.210 0.000 1.118 328 D CA -0.137 53.838 54.000 -0.041 0.000 0.844 328 D CB 0.917 41.647 40.800 -0.117 0.000 1.059 328 D HN 0.327 nan 8.370 nan 0.000 0.493 329 R N 3.028 123.649 120.500 0.201 0.000 2.080 329 R HA 0.075 4.416 4.340 0.000 0.000 0.222 329 R C 1.731 178.141 176.300 0.184 0.000 1.107 329 R CA 0.720 56.999 56.100 0.300 0.000 0.980 329 R CB -0.085 30.442 30.300 0.379 0.000 0.879 329 R HN 0.383 nan 8.270 nan 0.000 0.439 330 R N 0.506 121.075 120.500 0.115 0.000 2.127 330 R HA -0.039 4.301 4.340 0.000 0.000 0.238 330 R C 0.914 177.231 176.300 0.029 0.000 1.134 330 R CA 1.455 57.592 56.100 0.063 0.000 0.975 330 R CB -0.052 30.265 30.300 0.027 0.000 0.865 330 R HN 0.191 nan 8.270 nan 0.000 0.447 331 N N -0.781 117.926 118.700 0.013 0.000 2.160 331 N HA 0.063 4.803 4.740 0.000 0.000 0.226 331 N C -0.622 174.893 175.510 0.008 0.000 1.256 331 N CA -0.048 52.989 53.050 -0.021 0.000 0.890 331 N CB 0.868 39.295 38.487 -0.099 0.000 1.116 331 N HN 0.006 nan 8.380 nan 0.000 0.517 332 N N 0.769 119.518 118.700 0.081 0.000 2.747 332 N HA -0.203 4.538 4.740 0.000 0.000 0.249 332 N C -0.592 174.998 175.510 0.134 0.000 1.107 332 N CA 0.973 54.089 53.050 0.109 0.000 0.707 332 N CB -0.648 37.845 38.487 0.009 0.000 1.054 332 N HN 0.559 nan 8.380 nan 0.000 0.555 333 R N -1.148 119.435 120.500 0.138 0.000 3.003 333 R HA 0.813 5.153 4.340 0.000 0.000 0.251 333 R C -0.792 175.599 176.300 0.152 0.000 1.265 333 R CA -0.929 55.252 56.100 0.135 0.000 1.026 333 R CB 1.182 31.514 30.300 0.052 0.000 1.307 333 R HN 0.019 nan 8.270 nan 0.000 0.475 334 I N 0.225 120.839 120.570 0.075 0.000 2.465 334 I HA 0.534 4.704 4.170 0.000 0.000 0.291 334 I C -0.276 175.717 176.117 -0.207 0.000 1.014 334 I CA -0.755 60.425 61.300 -0.200 0.000 1.093 334 I CB 2.378 40.143 38.000 -0.392 0.000 1.267 334 I HN 0.827 nan 8.210 nan 0.000 0.431 335 G N 5.014 113.575 108.800 -0.400 0.000 2.420 335 G HA2 0.722 4.682 3.960 0.000 0.000 0.331 335 G HA3 0.722 4.682 3.960 0.000 0.000 0.331 335 G C -1.339 173.219 174.900 -0.570 0.000 1.168 335 G CA -0.325 44.406 45.100 -0.616 0.000 0.936 335 G HN 0.332 nan 8.290 nan 0.000 0.479 336 F N 0.407 120.367 119.950 0.016 0.000 2.492 336 F HA 0.745 5.273 4.527 0.000 0.000 0.327 336 F C 0.592 176.572 175.800 0.300 0.000 1.079 336 F CA -0.302 57.795 58.000 0.161 0.000 0.967 336 F CB 2.669 41.656 39.000 -0.022 0.000 1.169 336 F HN 0.706 nan 8.300 nan 0.000 0.472 337 A N 2.292 125.363 122.820 0.419 0.000 2.593 337 A HA 0.636 4.957 4.320 0.000 0.000 0.290 337 A C -1.969 175.835 177.584 0.367 0.000 1.126 337 A CA -0.759 51.347 52.037 0.115 0.000 0.695 337 A CB 1.535 20.149 19.000 -0.643 0.000 1.290 337 A HN 0.743 nan 8.150 nan 0.000 0.414 338 L N 1.839 123.221 121.223 0.266 0.000 2.278 338 L HA 0.519 4.859 4.340 0.000 0.000 0.287 338 L C 0.730 177.679 176.870 0.131 0.000 1.072 338 L CA -0.308 54.648 54.840 0.194 0.000 0.819 338 L CB 0.843 42.972 42.059 0.117 0.000 1.176 338 L HN 0.945 nan 8.230 nan 0.000 0.435 339 A N 6.499 129.384 122.820 0.109 0.000 2.477 339 A HA 0.425 4.745 4.320 0.000 0.000 0.246 339 A C 0.117 177.775 177.584 0.124 0.000 1.078 339 A CA -0.235 51.920 52.037 0.197 0.000 0.770 339 A CB 0.343 19.467 19.000 0.207 0.000 1.011 339 A HN 0.933 nan 8.150 nan 0.000 0.494 340 R N 0.000 120.594 120.500 0.157 0.000 2.786 340 R HA 0.000 4.340 4.340 0.000 0.000 0.208 340 R CA 0.000 56.158 56.100 0.096 0.000 0.921 340 R CB 0.000 30.302 30.300 0.002 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535