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 1gq6_1_B DATA FIRST_RESID 9 DATA SEQUENCE SPRYAQIPTF MRLPHDPQPR GYDVVVIGAP YDGGTSYRPG ARFGPQAIRS DATA SEQUENCE ESGLIHGVGI DRGPGTFDLI NCVDAGDINL TPFDMNIAID TAQSHLSGLL DATA SEQUENCE KANAAFLMIG GDHSLTVAAL RAVAEQHGPL AVVHLDAHSD TNPAFYGGRY DATA SEQUENCE HHGTPFRHGI DEKLIDPAAM VQIGIRGHNP KPDSLDYARG HGVRVVTADE DATA SEQUENCE FGELGVGGTA DLIREKVGQR PVYVSVDIDV VDPAFAPGTG TPAPGGLLSR DATA SEQUENCE EVLALLRCVG DLKPVGFDVM EVSPLYDHGG ITSILATEIG AELLYQYARA DATA SEQUENCE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.507 174.600 -0.155 0.000 1.055 9 S CA 0.000 58.146 58.200 -0.089 0.000 1.107 9 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 10 P HA 0.326 nan 4.420 nan 0.000 0.269 10 P C 0.628 177.605 177.300 -0.538 0.000 1.217 10 P CA -0.409 62.407 63.100 -0.472 0.000 0.783 10 P CB 0.494 31.697 31.700 -0.828 0.000 0.898 11 R N 0.274 120.521 120.500 -0.421 0.000 2.237 11 R HA -0.101 4.241 4.340 0.003 0.000 0.219 11 R C 1.643 177.823 176.300 -0.200 0.000 1.080 11 R CA 1.220 57.177 56.100 -0.238 0.000 0.995 11 R CB -0.481 29.734 30.300 -0.142 0.000 0.875 11 R HN 0.655 nan 8.270 nan 0.000 0.462 12 Y N -1.828 118.458 120.300 -0.024 0.000 2.482 12 Y HA 0.454 5.005 4.550 0.003 0.000 0.270 12 Y C 0.637 176.528 175.900 -0.015 0.000 1.152 12 Y CA -0.931 57.155 58.100 -0.023 0.000 1.292 12 Y CB -0.180 38.268 38.460 -0.019 0.000 1.070 12 Y HN -0.158 nan 8.280 nan 0.000 0.528 13 A N 1.086 123.776 122.820 -0.217 0.000 2.322 13 A HA 0.616 4.938 4.320 0.003 0.000 0.269 13 A C -0.294 177.269 177.584 -0.035 0.000 1.094 13 A CA -0.370 51.627 52.037 -0.067 0.000 0.807 13 A CB 0.319 19.228 19.000 -0.152 0.000 1.047 13 A HN 0.397 nan 8.150 nan 0.000 0.487 14 Q N -1.108 118.692 119.800 -0.000 0.000 3.043 14 Q HA -0.145 4.197 4.340 0.003 0.000 0.026 14 Q C -0.726 175.276 176.000 0.003 0.000 1.654 14 Q CA 0.470 56.272 55.803 -0.002 0.000 0.229 14 Q CB -1.020 27.710 28.738 -0.014 0.000 2.065 14 Q HN 0.788 nan 8.270 nan 0.000 0.318 15 I N 3.510 124.078 120.570 -0.004 0.000 2.752 15 I HA 0.004 4.176 4.170 0.003 0.000 0.289 15 I C -1.367 174.739 176.117 -0.019 0.000 1.197 15 I CA -0.933 60.359 61.300 -0.013 0.000 1.432 15 I CB 0.183 38.166 38.000 -0.028 0.000 1.359 15 I HN 0.252 nan 8.210 nan 0.000 0.571 16 P HA 0.119 nan 4.420 nan 0.000 0.276 16 P C -0.571 176.723 177.300 -0.010 0.000 1.253 16 P CA -0.252 62.844 63.100 -0.005 0.000 0.766 16 P CB 0.564 32.271 31.700 0.011 0.000 0.845 17 T N -0.055 114.498 114.554 -0.001 0.000 2.940 17 T HA 0.448 4.800 4.350 0.003 0.000 0.288 17 T C -0.230 174.514 174.700 0.073 0.000 1.045 17 T CA -0.907 61.213 62.100 0.034 0.000 1.018 17 T CB 0.775 69.661 68.868 0.030 0.000 1.151 17 T HN 0.132 nan 8.240 nan 0.000 0.529 18 F N 2.846 122.793 119.950 -0.006 0.000 2.557 18 F HA 0.276 4.805 4.527 0.003 0.000 0.384 18 F C 1.383 177.202 175.800 0.032 0.000 1.057 18 F CA -0.226 57.783 58.000 0.016 0.000 1.169 18 F CB -0.623 38.390 39.000 0.022 0.000 1.070 18 F HN 0.761 nan 8.300 nan 0.000 0.554 19 M N 5.344 124.605 119.600 -0.565 0.000 2.682 19 M HA -0.399 4.082 4.480 0.003 0.000 0.196 19 M C 0.744 176.997 176.300 -0.078 0.000 0.542 19 M CA 1.204 56.309 55.300 -0.324 0.000 0.593 19 M CB -1.395 31.063 32.600 -0.236 0.000 2.183 19 M HN 0.784 nan 8.290 nan 0.000 0.663 20 R N -2.697 117.757 120.500 -0.075 0.000 3.875 20 R HA -0.168 4.174 4.340 0.003 0.000 0.321 20 R C -0.216 176.062 176.300 -0.036 0.000 1.196 20 R CA 0.771 56.850 56.100 -0.034 0.000 0.868 20 R CB -2.347 27.940 30.300 -0.022 0.000 1.333 20 R HN 0.549 nan 8.270 nan 0.000 0.522 21 L N 1.681 122.863 121.223 -0.069 0.000 2.482 21 L HA 0.132 4.473 4.340 0.003 0.000 0.273 21 L C -1.372 175.463 176.870 -0.059 0.000 1.228 21 L CA -1.430 53.326 54.840 -0.141 0.000 0.827 21 L CB -0.011 41.940 42.059 -0.180 0.000 1.099 21 L HN -0.184 nan 8.230 nan 0.000 0.494 22 P HA 0.017 nan 4.420 nan 0.000 0.269 22 P C -1.210 176.096 177.300 0.010 0.000 1.215 22 P CA 0.070 63.161 63.100 -0.015 0.000 0.780 22 P CB 0.384 32.073 31.700 -0.018 0.000 0.898 23 H N 1.060 120.095 119.070 -0.057 0.000 2.457 23 H HA 0.550 5.108 4.556 0.003 0.000 0.335 23 H C -1.215 174.080 175.328 -0.055 0.000 1.115 23 H CA -0.331 55.681 56.048 -0.059 0.000 1.219 23 H CB 0.798 30.542 29.762 -0.030 0.000 1.471 23 H HN 0.164 nan 8.280 nan 0.000 0.491 24 D N 5.920 125.922 120.400 -0.663 0.000 2.470 24 D HA 0.134 4.775 4.640 0.003 0.000 0.233 24 D C -2.360 173.625 176.300 -0.525 0.000 1.372 24 D CA -1.798 51.880 54.000 -0.536 0.000 0.994 24 D CB 2.078 42.730 40.800 -0.246 0.000 1.377 24 D HN 0.393 nan 8.370 nan 0.000 0.586 25 P HA 0.025 nan 4.420 nan 0.000 0.237 25 P C 0.226 177.474 177.300 -0.087 0.000 1.178 25 P CA 0.672 63.648 63.100 -0.206 0.000 0.766 25 P CB 0.293 31.945 31.700 -0.080 0.000 0.876 26 Q N 0.678 120.421 119.800 -0.096 0.000 2.928 26 Q HA 0.385 4.727 4.340 0.003 0.000 0.353 26 Q C -2.653 173.338 176.000 -0.016 0.000 0.870 26 Q CA -1.773 54.000 55.803 -0.050 0.000 0.963 26 Q CB 0.062 28.775 28.738 -0.042 0.000 1.419 26 Q HN 0.272 nan 8.270 nan 0.000 0.396 27 P HA 0.478 nan 4.420 nan 0.000 0.275 27 P C -0.848 176.553 177.300 0.169 0.000 1.227 27 P CA -0.116 63.033 63.100 0.082 0.000 0.781 27 P CB 0.975 32.646 31.700 -0.049 0.000 0.906 28 R N 1.364 122.024 120.500 0.265 0.000 2.564 28 R HA 0.492 4.833 4.340 0.003 0.000 0.284 28 R C 0.685 177.007 176.300 0.037 0.000 1.031 28 R CA -0.302 55.876 56.100 0.130 0.000 0.904 28 R CB 1.482 31.811 30.300 0.048 0.000 1.199 28 R HN 0.821 nan 8.270 nan 0.000 0.443 29 G N 1.394 110.190 108.800 -0.006 0.000 2.136 29 G HA2 -0.295 3.666 3.960 0.003 0.000 0.242 29 G HA3 -0.295 3.666 3.960 0.003 0.000 0.242 29 G C -0.539 174.201 174.900 -0.267 0.000 0.989 29 G CA 0.194 45.209 45.100 -0.141 0.000 0.682 29 G HN 0.483 nan 8.290 nan 0.000 0.522 30 Y N 0.102 120.406 120.300 0.008 0.000 2.432 30 Y HA 0.478 5.030 4.550 0.003 0.000 0.322 30 Y C 1.496 177.403 175.900 0.012 0.000 1.246 30 Y CA -0.407 57.700 58.100 0.011 0.000 1.268 30 Y CB 0.827 39.289 38.460 0.003 0.000 1.276 30 Y HN 0.001 nan 8.280 nan 0.000 0.499 31 D N 0.178 120.685 120.400 0.178 0.000 2.110 31 D HA 0.011 4.653 4.640 0.003 0.000 0.202 31 D C -0.433 175.843 176.300 -0.039 0.000 0.975 31 D CA 1.428 55.486 54.000 0.097 0.000 0.839 31 D CB 0.278 41.173 40.800 0.157 0.000 0.996 31 D HN 0.130 nan 8.370 nan 0.000 0.464 32 V N 1.684 121.588 119.914 -0.017 0.000 2.525 32 V HA 0.260 4.382 4.120 0.003 0.000 0.299 32 V C -0.121 175.983 176.094 0.017 0.000 1.034 32 V CA -0.793 61.456 62.300 -0.085 0.000 0.863 32 V CB 2.557 34.283 31.823 -0.161 0.000 0.999 32 V HN -0.220 nan 8.190 nan 0.000 0.423 33 V N 5.359 125.298 119.914 0.042 0.000 2.407 33 V HA 0.372 4.494 4.120 0.003 0.000 0.278 33 V C 0.090 176.209 176.094 0.042 0.000 1.037 33 V CA -0.553 61.755 62.300 0.014 0.000 0.900 33 V CB 1.816 33.667 31.823 0.046 0.000 0.983 33 V HN 0.636 nan 8.190 nan 0.000 0.459 34 V N 6.691 126.592 119.914 -0.022 0.000 2.432 34 V HA 0.428 4.549 4.120 0.003 0.000 0.271 34 V C -0.166 175.887 176.094 -0.068 0.000 1.046 34 V CA -0.207 62.053 62.300 -0.067 0.000 0.945 34 V CB 1.220 32.961 31.823 -0.138 0.000 0.992 34 V HN 0.698 nan 8.190 nan 0.000 0.471 35 I N 4.265 124.783 120.570 -0.087 0.000 2.499 35 I HA 0.779 4.951 4.170 0.003 0.000 0.288 35 I C 0.418 176.443 176.117 -0.153 0.000 1.048 35 I CA 0.075 61.296 61.300 -0.132 0.000 1.062 35 I CB 1.727 39.609 38.000 -0.196 0.000 1.238 35 I HN 0.631 nan 8.210 nan 0.000 0.426 36 G N 5.344 114.059 108.800 -0.141 0.000 2.420 36 G HA2 0.648 4.609 3.960 0.003 0.000 0.284 36 G HA3 0.648 4.609 3.960 0.003 0.000 0.284 36 G C -0.938 173.870 174.900 -0.154 0.000 1.177 36 G CA -0.284 44.745 45.100 -0.119 0.000 0.841 36 G HN 0.989 nan 8.290 nan 0.000 0.527 37 A N 3.255 126.008 122.820 -0.112 0.000 3.030 37 A HA 0.633 4.955 4.320 0.003 0.000 0.335 37 A C -2.468 175.089 177.584 -0.045 0.000 1.089 37 A CA -1.260 50.711 52.037 -0.111 0.000 0.807 37 A CB 1.326 20.260 19.000 -0.110 0.000 1.099 37 A HN 0.446 nan 8.150 nan 0.000 0.474 38 P HA 0.239 nan 4.420 nan 0.000 0.252 38 P C -1.194 176.087 177.300 -0.031 0.000 1.727 38 P CA 0.344 63.400 63.100 -0.074 0.000 1.134 38 P CB -0.569 31.057 31.700 -0.123 0.000 1.876 39 Y N 2.879 123.088 120.300 -0.151 0.000 2.480 39 Y HA 0.352 4.904 4.550 0.002 0.000 0.329 39 Y C -1.013 174.827 175.900 -0.099 0.000 1.127 39 Y CA -0.830 57.185 58.100 -0.143 0.000 1.037 39 Y CB 1.932 40.316 38.460 -0.127 0.000 1.320 39 Y HN 0.123 nan 8.280 nan 0.000 0.446 40 D N 1.497 121.488 120.400 -0.682 0.000 2.636 40 D HA 0.197 4.839 4.640 0.003 0.000 0.270 40 D C 1.308 177.156 176.300 -0.754 0.000 1.430 40 D CA 0.332 53.999 54.000 -0.555 0.000 0.796 40 D CB 0.243 40.887 40.800 -0.261 0.000 1.117 40 D HN 0.747 nan 8.370 nan 0.000 0.480 41 G N 0.394 108.274 108.800 -1.533 0.000 2.535 41 G HA2 -0.038 3.924 3.960 0.003 0.000 0.218 41 G HA3 -0.038 3.924 3.960 0.003 0.000 0.218 41 G C 1.307 176.029 174.900 -0.298 0.000 1.122 41 G CA 0.485 45.088 45.100 -0.828 0.000 0.769 41 G HN 0.425 nan 8.290 nan 0.000 0.549 42 G N 0.088 108.749 108.800 -0.233 0.000 3.042 42 G HA2 0.233 4.195 3.960 0.003 0.000 0.212 42 G HA3 0.233 4.195 3.960 0.003 0.000 0.212 42 G C 0.887 175.657 174.900 -0.217 0.000 1.166 42 G CA 0.584 45.686 45.100 0.003 0.000 0.767 42 G HN 0.506 nan 8.290 nan 0.000 0.546 43 T N -0.750 113.571 114.554 -0.388 0.000 2.851 43 T HA 0.373 4.724 4.350 0.003 0.000 0.298 43 T C 1.419 175.890 174.700 -0.382 0.000 0.977 43 T CA 0.313 62.006 62.100 -0.678 0.000 1.126 43 T CB 1.732 70.375 68.868 -0.376 0.000 0.916 43 T HN 0.147 nan 8.240 nan 0.000 0.529 44 S N 1.724 117.218 115.700 -0.343 0.000 2.517 44 S HA 0.122 4.594 4.470 0.003 0.000 0.214 44 S C 0.693 175.401 174.600 0.179 0.000 0.991 44 S CA -0.434 57.806 58.200 0.067 0.000 0.906 44 S CB -0.489 62.870 63.200 0.265 0.000 0.789 44 S HN 0.827 nan 8.310 nan 0.000 0.513 45 Y N 1.852 122.142 120.300 -0.016 0.000 2.725 45 Y HA 0.521 5.073 4.550 0.003 0.000 0.112 45 Y C -0.263 175.620 175.900 -0.029 0.000 0.888 45 Y CA -0.976 57.124 58.100 -0.001 0.000 1.840 45 Y CB 0.052 38.524 38.460 0.021 0.000 1.177 45 Y HN -0.031 nan 8.280 nan 0.000 0.263 46 R N 2.827 123.214 120.500 -0.187 0.000 2.390 46 R HA 0.285 4.627 4.340 0.003 0.000 0.291 46 R C -2.378 173.888 176.300 -0.057 0.000 1.070 46 R CA -1.604 54.368 56.100 -0.212 0.000 1.014 46 R CB 0.431 30.505 30.300 -0.376 0.000 1.007 46 R HN 0.279 nan 8.270 nan 0.000 0.466 47 P HA 0.272 nan 4.420 nan 0.000 0.317 47 P C 0.199 177.574 177.300 0.126 0.000 1.307 47 P CA -0.187 62.918 63.100 0.009 0.000 0.749 47 P CB 0.891 32.581 31.700 -0.015 0.000 1.377 48 G N -1.965 106.900 108.800 0.109 0.000 2.253 48 G HA2 -0.205 3.757 3.960 0.003 0.000 0.209 48 G HA3 -0.205 3.757 3.960 0.003 0.000 0.209 48 G C 1.113 176.122 174.900 0.182 0.000 0.997 48 G CA 0.524 45.754 45.100 0.217 0.000 0.640 48 G HN 0.683 nan 8.290 nan 0.000 0.496 49 A N 1.214 124.084 122.820 0.084 0.000 2.178 49 A HA 0.140 4.462 4.320 0.003 0.000 0.218 49 A C 2.196 179.778 177.584 -0.005 0.000 1.157 49 A CA 2.062 54.136 52.037 0.061 0.000 0.689 49 A CB -0.561 18.466 19.000 0.045 0.000 0.787 49 A HN 0.986 nan 8.150 nan 0.000 0.465 50 R N -1.764 118.672 120.500 -0.108 0.000 2.193 50 R HA -0.065 4.277 4.340 0.003 0.000 0.229 50 R C 0.751 176.847 176.300 -0.340 0.000 1.110 50 R CA 1.587 57.532 56.100 -0.260 0.000 0.988 50 R CB -0.548 29.497 30.300 -0.424 0.000 0.871 50 R HN 0.395 nan 8.270 nan 0.000 0.458 51 F N 1.125 121.074 119.950 -0.002 0.000 2.765 51 F HA 0.352 4.881 4.527 0.003 0.000 0.302 51 F C 2.311 178.122 175.800 0.018 0.000 1.111 51 F CA 0.255 58.257 58.000 0.004 0.000 1.359 51 F CB 0.173 39.174 39.000 0.001 0.000 1.097 51 F HN 0.146 nan 8.300 nan 0.000 0.577 52 G N 1.632 110.517 108.800 0.142 0.000 2.491 52 G HA2 -0.229 3.732 3.960 0.003 0.000 0.218 52 G HA3 -0.229 3.732 3.960 0.003 0.000 0.218 52 G C -0.590 174.368 174.900 0.096 0.000 1.180 52 G CA 0.832 46.001 45.100 0.115 0.000 0.774 52 G HN 0.219 nan 8.290 nan 0.000 0.562 53 P HA -0.086 nan 4.420 nan 0.000 0.216 53 P C 1.844 179.193 177.300 0.081 0.000 1.153 53 P CA 1.429 64.560 63.100 0.051 0.000 0.848 53 P CB -0.054 31.648 31.700 0.003 0.000 0.787 54 Q N -0.453 119.404 119.800 0.096 0.000 2.050 54 Q HA -0.179 4.162 4.340 0.003 0.000 0.202 54 Q C 2.019 178.081 176.000 0.105 0.000 0.980 54 Q CA 1.917 57.785 55.803 0.108 0.000 0.840 54 Q CB -0.609 28.229 28.738 0.167 0.000 0.898 54 Q HN 0.097 nan 8.270 nan 0.000 0.424 55 A N 0.481 123.372 122.820 0.120 0.000 1.898 55 A HA -0.127 4.195 4.320 0.003 0.000 0.216 55 A C 1.963 179.603 177.584 0.094 0.000 1.181 55 A CA 1.072 53.164 52.037 0.092 0.000 0.620 55 A CB -0.544 18.512 19.000 0.093 0.000 0.819 55 A HN 0.453 nan 8.150 nan 0.000 0.442 56 I N -0.823 119.818 120.570 0.120 0.000 2.179 56 I HA -0.270 3.901 4.170 0.003 0.000 0.242 56 I C 2.780 179.000 176.117 0.172 0.000 1.088 56 I CA 1.306 62.700 61.300 0.157 0.000 1.357 56 I CB -0.330 37.785 38.000 0.192 0.000 1.051 56 I HN 0.283 nan 8.210 nan 0.000 0.409 57 R N 0.279 120.881 120.500 0.170 0.000 2.083 57 R HA -0.156 4.186 4.340 0.003 0.000 0.237 57 R C 2.509 178.846 176.300 0.061 0.000 1.137 57 R CA 1.883 58.067 56.100 0.140 0.000 0.951 57 R CB -0.506 29.859 30.300 0.109 0.000 0.851 57 R HN 0.273 nan 8.270 nan 0.000 0.434 58 S N 0.694 116.427 115.700 0.055 0.000 2.370 58 S HA -0.122 4.349 4.470 0.003 0.000 0.226 58 S C 1.587 176.201 174.600 0.024 0.000 1.033 58 S CA 1.240 59.461 58.200 0.035 0.000 1.011 58 S CB -0.071 63.150 63.200 0.034 0.000 0.852 58 S HN 0.331 nan 8.310 nan 0.000 0.457 59 E N 1.039 121.255 120.200 0.026 0.000 2.385 59 E HA 0.032 4.384 4.350 0.003 0.000 0.194 59 E C 2.161 178.744 176.600 -0.027 0.000 1.013 59 E CA 0.638 57.044 56.400 0.010 0.000 0.866 59 E CB -0.247 29.467 29.700 0.024 0.000 0.832 59 E HN 0.629 nan 8.360 nan 0.000 0.500 60 S N 0.302 115.971 115.700 -0.052 0.000 2.474 60 S HA -0.041 4.431 4.470 0.003 0.000 0.235 60 S C 2.090 176.572 174.600 -0.198 0.000 0.997 60 S CA 0.865 58.960 58.200 -0.175 0.000 0.949 60 S CB -0.465 62.520 63.200 -0.358 0.000 0.766 60 S HN 0.239 nan 8.310 nan 0.000 0.517 61 G N 1.853 110.579 108.800 -0.124 0.000 2.448 61 G HA2 -0.086 3.876 3.960 0.003 0.000 0.219 61 G HA3 -0.086 3.876 3.960 0.003 0.000 0.219 61 G C 1.274 176.067 174.900 -0.177 0.000 1.127 61 G CA 0.694 45.717 45.100 -0.127 0.000 0.766 61 G HN 0.502 nan 8.290 nan 0.000 0.552 62 L N 0.044 121.180 121.223 -0.146 0.000 2.127 62 L HA 0.044 4.385 4.340 0.003 0.000 0.211 62 L C 0.325 177.024 176.870 -0.285 0.000 1.089 62 L CA 0.852 55.593 54.840 -0.165 0.000 0.757 62 L CB -0.108 41.899 42.059 -0.085 0.000 0.899 62 L HN 0.022 nan 8.230 nan 0.000 0.434 63 I N 0.473 120.885 120.570 -0.262 0.000 2.315 63 I HA 0.209 4.381 4.170 0.003 0.000 0.291 63 I C 0.148 176.113 176.117 -0.253 0.000 1.006 63 I CA -0.394 60.767 61.300 -0.232 0.000 1.265 63 I CB 0.850 38.757 38.000 -0.155 0.000 1.387 63 I HN 0.023 nan 8.210 nan 0.000 0.475 64 H N 4.161 123.196 119.070 -0.059 0.000 2.505 64 H HA 0.263 4.821 4.556 0.003 0.000 0.351 64 H C 0.855 176.115 175.328 -0.114 0.000 1.151 64 H CA -0.308 55.706 56.048 -0.056 0.000 1.339 64 H CB 1.434 31.165 29.762 -0.051 0.000 1.483 64 H HN 0.744 nan 8.280 nan 0.000 0.558 65 G N 1.812 110.577 108.800 -0.058 0.000 3.639 65 G HA2 0.319 4.281 3.960 0.003 0.000 0.279 65 G HA3 0.319 4.281 3.960 0.003 0.000 0.279 65 G C -0.339 174.413 174.900 -0.246 0.000 1.312 65 G CA -0.141 44.769 45.100 -0.316 0.000 1.355 65 G HN 0.264 nan 8.290 nan 0.000 0.595 66 V N 0.177 120.018 119.914 -0.121 0.000 2.487 66 V HA 0.736 4.857 4.120 0.003 0.000 0.298 66 V C 0.855 176.867 176.094 -0.137 0.000 1.028 66 V CA -0.516 61.708 62.300 -0.128 0.000 0.860 66 V CB 1.358 33.116 31.823 -0.108 0.000 0.991 66 V HN 0.316 nan 8.190 nan 0.000 0.427 67 G N 3.909 112.589 108.800 -0.200 0.000 2.531 67 G HA2 0.608 4.570 3.960 0.003 0.000 0.281 67 G HA3 0.608 4.570 3.960 0.003 0.000 0.281 67 G C -0.584 174.231 174.900 -0.141 0.000 1.382 67 G CA -0.642 44.337 45.100 -0.203 0.000 1.045 67 G HN 0.451 nan 8.290 nan 0.000 0.533 68 I N 0.937 121.432 120.570 -0.126 0.000 2.321 68 I HA 0.248 4.419 4.170 0.003 0.000 0.291 68 I C -0.256 175.809 176.117 -0.086 0.000 0.998 68 I CA -0.166 61.083 61.300 -0.086 0.000 1.227 68 I CB 1.004 38.965 38.000 -0.064 0.000 1.368 68 I HN 0.524 nan 8.210 nan 0.000 0.466 69 D N 4.421 124.780 120.400 -0.068 0.000 2.945 69 D HA -0.208 4.433 4.640 0.003 0.000 0.225 69 D C 1.017 177.282 176.300 -0.060 0.000 1.158 69 D CA 0.801 54.769 54.000 -0.053 0.000 0.805 69 D CB -0.565 40.211 40.800 -0.040 0.000 1.098 69 D HN 0.631 nan 8.370 nan 0.000 0.426 70 R N -0.296 120.150 120.500 -0.091 0.000 2.468 70 R HA 0.392 4.734 4.340 0.003 0.000 0.280 70 R C 1.545 177.829 176.300 -0.028 0.000 0.963 70 R CA 0.378 56.421 56.100 -0.096 0.000 1.083 70 R CB 0.754 30.887 30.300 -0.280 0.000 1.200 70 R HN 0.290 nan 8.270 nan 0.000 0.541 71 G N 2.618 111.405 108.800 -0.021 0.000 2.547 71 G HA2 -0.290 3.671 3.960 0.003 0.000 0.271 71 G HA3 -0.290 3.671 3.960 0.003 0.000 0.271 71 G C -2.097 172.806 174.900 0.006 0.000 1.209 71 G CA -0.618 44.484 45.100 0.004 0.000 0.959 71 G HN 0.228 nan 8.290 nan 0.000 0.563 72 P HA 0.395 nan 4.420 nan 0.000 0.264 72 P C 0.774 178.104 177.300 0.049 0.000 1.183 72 P CA 0.982 64.109 63.100 0.045 0.000 0.763 72 P CB 0.046 31.786 31.700 0.067 0.000 0.807 73 G N 2.391 111.202 108.800 0.018 0.000 2.559 73 G HA2 0.043 4.005 3.960 0.003 0.000 0.235 73 G HA3 0.043 4.005 3.960 0.003 0.000 0.235 73 G C 1.159 176.066 174.900 0.012 0.000 1.266 73 G CA -0.212 44.875 45.100 -0.022 0.000 0.847 73 G HN 0.466 nan 8.290 nan 0.000 0.583 74 T N 1.665 116.174 114.554 -0.075 0.000 2.685 74 T HA -0.200 4.152 4.350 0.003 0.000 0.268 74 T C 1.742 176.493 174.700 0.085 0.000 1.034 74 T CA 1.707 63.795 62.100 -0.020 0.000 1.149 74 T CB -0.274 68.443 68.868 -0.252 0.000 0.860 74 T HN 0.408 nan 8.240 nan 0.000 0.449 75 F N 1.308 121.339 119.950 0.136 0.000 2.802 75 F HA 0.171 4.699 4.527 0.003 0.000 0.300 75 F C 1.704 177.567 175.800 0.104 0.000 1.168 75 F CA -0.568 57.504 58.000 0.121 0.000 1.433 75 F CB -0.431 38.634 39.000 0.108 0.000 1.115 75 F HN 0.132 nan 8.300 nan 0.000 0.582 76 D N -0.623 119.913 120.400 0.226 0.000 2.367 76 D HA 0.133 4.774 4.640 0.003 0.000 0.207 76 D C 2.185 178.570 176.300 0.141 0.000 1.034 76 D CA 0.525 54.620 54.000 0.158 0.000 0.861 76 D CB 0.352 41.217 40.800 0.110 0.000 0.943 76 D HN 0.278 nan 8.370 nan 0.000 0.515 77 L N 0.160 121.479 121.223 0.159 0.000 2.316 77 L HA 0.254 4.595 4.340 0.003 0.000 0.207 77 L C 1.054 178.022 176.870 0.163 0.000 1.070 77 L CA 0.411 55.334 54.840 0.139 0.000 0.820 77 L CB 0.149 42.283 42.059 0.125 0.000 0.992 77 L HN -0.071 nan 8.230 nan 0.000 0.466 78 I N -4.249 116.454 120.570 0.222 0.000 2.892 78 I HA 0.456 4.627 4.170 0.003 0.000 0.306 78 I C -1.113 175.159 176.117 0.258 0.000 1.078 78 I CA -0.915 60.530 61.300 0.241 0.000 1.032 78 I CB 1.844 40.024 38.000 0.299 0.000 1.229 78 I HN -0.152 nan 8.210 nan 0.000 0.435 79 N N 3.193 122.023 118.700 0.215 0.000 2.437 79 N HA 0.468 5.210 4.740 0.003 0.000 0.259 79 N C -1.214 174.475 175.510 0.299 0.000 0.983 79 N CA -0.217 52.972 53.050 0.231 0.000 0.937 79 N CB 1.525 40.094 38.487 0.136 0.000 1.122 79 N HN 0.629 nan 8.380 nan 0.000 0.499 80 C N 1.113 120.529 119.300 0.193 0.000 2.779 80 C HA 0.749 5.211 4.460 0.003 0.000 0.314 80 C C 0.202 175.083 174.990 -0.182 0.000 1.231 80 C CA -0.752 58.284 59.018 0.030 0.000 1.652 80 C CB 2.160 29.890 27.740 -0.016 0.000 2.198 80 C HN 0.462 nan 8.230 nan 0.000 0.483 81 V N 0.849 120.579 119.914 -0.307 0.000 3.120 81 V HA 0.515 4.637 4.120 0.003 0.000 0.303 81 V C -1.863 174.103 176.094 -0.214 0.000 1.238 81 V CA -0.222 61.838 62.300 -0.400 0.000 1.008 81 V CB 2.234 33.503 31.823 -0.922 0.000 1.064 81 V HN 0.955 nan 8.190 nan 0.000 0.434 82 D N 3.885 124.224 120.400 -0.102 0.000 2.359 82 D HA 0.531 5.173 4.640 0.003 0.000 0.230 82 D C 0.520 176.854 176.300 0.057 0.000 1.118 82 D CA 0.289 54.303 54.000 0.023 0.000 0.844 82 D CB 1.913 42.780 40.800 0.111 0.000 1.059 82 D HN 0.779 nan 8.370 nan 0.000 0.493 83 A N 3.112 125.934 122.820 0.003 0.000 2.302 83 A HA 0.517 4.838 4.320 0.003 0.000 0.219 83 A C 1.281 178.941 177.584 0.127 0.000 1.243 83 A CA 0.651 52.683 52.037 -0.009 0.000 0.856 83 A CB -0.636 18.353 19.000 -0.018 0.000 0.893 83 A HN 0.900 nan 8.150 nan 0.000 0.491 84 G N -0.366 108.564 108.800 0.215 0.000 2.525 84 G HA2 -0.153 3.808 3.960 0.003 0.000 0.248 84 G HA3 -0.153 3.808 3.960 0.003 0.000 0.248 84 G C -0.850 174.053 174.900 0.006 0.000 1.238 84 G CA 0.079 45.275 45.100 0.160 0.000 0.926 84 G HN 0.403 nan 8.290 nan 0.000 0.574 85 D N -0.279 120.104 120.400 -0.029 0.000 2.374 85 D HA 0.659 5.301 4.640 0.003 0.000 0.239 85 D C 0.420 176.592 176.300 -0.213 0.000 0.991 85 D CA -0.437 53.489 54.000 -0.124 0.000 0.960 85 D CB 1.412 42.157 40.800 -0.092 0.000 1.284 85 D HN 0.544 nan 8.370 nan 0.000 0.512 86 I N 1.497 121.861 120.570 -0.344 0.000 2.474 86 I HA 0.086 4.258 4.170 0.003 0.000 0.287 86 I C 0.491 176.507 176.117 -0.168 0.000 1.048 86 I CA -0.427 60.640 61.300 -0.388 0.000 1.383 86 I CB 0.419 38.145 38.000 -0.455 0.000 1.412 86 I HN -0.043 nan 8.210 nan 0.000 0.531 87 N N 7.854 126.508 118.700 -0.077 0.000 2.508 87 N HA 0.249 4.990 4.740 0.003 0.000 0.253 87 N C -0.824 174.638 175.510 -0.081 0.000 1.145 87 N CA 0.067 53.082 53.050 -0.058 0.000 0.973 87 N CB 0.358 38.835 38.487 -0.016 0.000 1.305 87 N HN 0.399 nan 8.380 nan 0.000 0.506 88 L N 1.150 122.309 121.223 -0.107 0.000 2.265 88 L HA 0.233 4.575 4.340 0.003 0.000 0.289 88 L C 1.198 178.015 176.870 -0.089 0.000 1.033 88 L CA -0.571 54.191 54.840 -0.129 0.000 0.814 88 L CB 1.344 43.304 42.059 -0.166 0.000 1.203 88 L HN 0.209 nan 8.230 nan 0.000 0.423 89 T N 3.998 118.501 114.554 -0.086 0.000 2.916 89 T HA 0.165 4.517 4.350 0.003 0.000 0.303 89 T C -1.354 173.280 174.700 -0.110 0.000 1.025 89 T CA -1.027 61.008 62.100 -0.110 0.000 1.142 89 T CB 0.852 69.711 68.868 -0.014 0.000 0.947 89 T HN 0.466 nan 8.240 nan 0.000 0.544 90 P HA 0.174 nan 4.420 nan 0.000 0.255 90 P C 0.412 177.526 177.300 -0.310 0.000 1.248 90 P CA 0.265 63.132 63.100 -0.388 0.000 0.807 90 P CB 0.039 31.368 31.700 -0.619 0.000 1.150 91 F N -0.349 119.639 119.950 0.063 0.000 2.721 91 F HA 0.310 4.839 4.527 0.003 0.000 0.301 91 F C 0.741 176.576 175.800 0.058 0.000 1.096 91 F CA -0.416 57.611 58.000 0.045 0.000 1.308 91 F CB 0.266 39.282 39.000 0.028 0.000 1.086 91 F HN -0.102 nan 8.300 nan 0.000 0.587 92 D N 0.400 120.932 120.400 0.219 0.000 2.613 92 D HA 0.092 4.734 4.640 0.003 0.000 0.230 92 D C 0.710 177.095 176.300 0.142 0.000 1.365 92 D CA 0.011 54.107 54.000 0.159 0.000 0.976 92 D CB 1.183 42.056 40.800 0.121 0.000 1.415 92 D HN 0.124 nan 8.370 nan 0.000 0.589 93 M N 3.973 123.675 119.600 0.170 0.000 2.086 93 M HA -0.191 4.290 4.480 0.003 0.000 0.261 93 M C 0.656 177.002 176.300 0.077 0.000 1.067 93 M CA 1.759 57.180 55.300 0.201 0.000 1.116 93 M CB 0.055 32.794 32.600 0.232 0.000 1.348 93 M HN 0.176 nan 8.290 nan 0.000 0.407 94 N N 0.834 119.589 118.700 0.091 0.000 2.188 94 N HA -0.064 4.677 4.740 0.003 0.000 0.184 94 N C 1.635 177.112 175.510 -0.056 0.000 1.018 94 N CA 1.587 54.668 53.050 0.051 0.000 0.858 94 N CB -0.504 38.038 38.487 0.092 0.000 0.989 94 N HN 0.458 nan 8.380 nan 0.000 0.426 95 I N 0.598 121.146 120.570 -0.036 0.000 2.252 95 I HA -0.208 3.963 4.170 0.003 0.000 0.245 95 I C 2.185 178.220 176.117 -0.137 0.000 1.102 95 I CA 0.879 62.141 61.300 -0.064 0.000 1.385 95 I CB -0.255 37.735 38.000 -0.017 0.000 1.064 95 I HN 0.081 nan 8.210 nan 0.000 0.414 96 A N 1.104 123.811 122.820 -0.189 0.000 1.902 96 A HA -0.170 4.151 4.320 0.003 0.000 0.217 96 A C 2.265 179.591 177.584 -0.430 0.000 1.181 96 A CA 1.360 53.175 52.037 -0.371 0.000 0.623 96 A CB -0.574 18.022 19.000 -0.673 0.000 0.818 96 A HN 0.298 nan 8.150 nan 0.000 0.443 97 I N 0.383 120.701 120.570 -0.420 0.000 2.226 97 I HA -0.186 3.986 4.170 0.003 0.000 0.245 97 I C 1.736 177.642 176.117 -0.352 0.000 1.100 97 I CA 1.597 62.620 61.300 -0.462 0.000 1.374 97 I CB -1.396 36.190 38.000 -0.691 0.000 1.057 97 I HN 0.280 nan 8.210 nan 0.000 0.413 98 D N 0.486 120.724 120.400 -0.271 0.000 2.117 98 D HA -0.124 4.518 4.640 0.003 0.000 0.198 98 D C 2.187 178.392 176.300 -0.158 0.000 0.982 98 D CA 1.395 55.280 54.000 -0.191 0.000 0.828 98 D CB -0.199 40.522 40.800 -0.133 0.000 0.967 98 D HN 0.234 nan 8.370 nan 0.000 0.464 99 T N 0.573 115.031 114.554 -0.159 0.000 2.708 99 T HA -0.107 4.245 4.350 0.003 0.000 0.266 99 T C 1.994 176.621 174.700 -0.121 0.000 1.037 99 T CA 1.485 63.513 62.100 -0.120 0.000 1.146 99 T CB -0.277 68.520 68.868 -0.119 0.000 0.865 99 T HN 0.183 nan 8.240 nan 0.000 0.435 100 A N 1.225 123.927 122.820 -0.196 0.000 1.883 100 A HA -0.204 4.118 4.320 0.003 0.000 0.217 100 A C 2.277 179.765 177.584 -0.161 0.000 1.186 100 A CA 2.034 53.946 52.037 -0.207 0.000 0.624 100 A CB -0.827 18.008 19.000 -0.276 0.000 0.822 100 A HN 0.577 nan 8.150 nan 0.000 0.444 101 Q N -0.429 119.270 119.800 -0.168 0.000 2.061 101 Q HA -0.199 4.142 4.340 0.003 0.000 0.204 101 Q C 2.343 178.294 176.000 -0.082 0.000 0.984 101 Q CA 2.164 57.888 55.803 -0.131 0.000 0.846 101 Q CB -0.276 28.374 28.738 -0.147 0.000 0.902 101 Q HN 0.627 nan 8.270 nan 0.000 0.421 102 S N -0.920 114.735 115.700 -0.076 0.000 2.368 102 S HA -0.247 4.225 4.470 0.003 0.000 0.225 102 S C 1.790 176.367 174.600 -0.039 0.000 1.030 102 S CA 1.701 59.867 58.200 -0.057 0.000 0.999 102 S CB -0.425 62.738 63.200 -0.062 0.000 0.844 102 S HN 0.681 nan 8.310 nan 0.000 0.459 103 H N 0.205 119.201 119.070 -0.122 0.000 2.357 103 H HA 0.107 4.665 4.556 0.003 0.000 0.301 103 H C 2.050 177.293 175.328 -0.142 0.000 1.082 103 H CA 1.835 57.808 56.048 -0.124 0.000 1.342 103 H CB -0.134 29.541 29.762 -0.144 0.000 1.389 103 H HN 0.333 nan 8.280 nan 0.000 0.511 104 L N -0.645 120.580 121.223 0.004 0.000 2.093 104 L HA -0.171 4.171 4.340 0.003 0.000 0.208 104 L C 2.799 179.691 176.870 0.036 0.000 1.085 104 L CA 1.242 56.001 54.840 -0.135 0.000 0.755 104 L CB -0.520 41.330 42.059 -0.349 0.000 0.904 104 L HN 0.313 nan 8.230 nan 0.000 0.435 105 S N 0.212 115.926 115.700 0.023 0.000 2.368 105 S HA -0.147 4.324 4.470 0.003 0.000 0.225 105 S C 2.067 176.678 174.600 0.019 0.000 1.030 105 S CA 1.415 59.636 58.200 0.036 0.000 0.999 105 S CB -0.479 62.718 63.200 -0.004 0.000 0.844 105 S HN 0.505 nan 8.310 nan 0.000 0.459 106 G N 1.699 110.485 108.800 -0.024 0.000 2.440 106 G HA2 -0.137 3.825 3.960 0.003 0.000 0.218 106 G HA3 -0.137 3.825 3.960 0.003 0.000 0.218 106 G C 1.439 176.332 174.900 -0.012 0.000 1.154 106 G CA 0.998 46.065 45.100 -0.055 0.000 0.767 106 G HN 0.534 nan 8.290 nan 0.000 0.552 107 L N -0.034 121.209 121.223 0.034 0.000 2.131 107 L HA 0.006 4.348 4.340 0.003 0.000 0.210 107 L C 2.657 179.599 176.870 0.120 0.000 1.092 107 L CA 0.523 55.418 54.840 0.092 0.000 0.759 107 L CB -0.296 41.855 42.059 0.154 0.000 0.903 107 L HN 0.196 nan 8.230 nan 0.000 0.435 108 L N -0.075 121.229 121.223 0.135 0.000 2.552 108 L HA -0.104 4.238 4.340 0.003 0.000 0.227 108 L C 2.974 179.871 176.870 0.045 0.000 1.146 108 L CA 0.573 55.477 54.840 0.108 0.000 0.858 108 L CB -0.776 41.354 42.059 0.120 0.000 0.969 108 L HN 0.228 nan 8.230 nan 0.000 0.451 109 K N 0.598 121.015 120.400 0.028 0.000 2.217 109 K HA 0.173 4.495 4.320 0.003 0.000 0.202 109 K C 1.717 178.322 176.600 0.008 0.000 1.051 109 K CA 1.370 57.660 56.287 0.005 0.000 0.952 109 K CB -0.352 32.143 32.500 -0.009 0.000 0.736 109 K HN 0.428 nan 8.250 nan 0.000 0.453 110 A N -0.132 122.703 122.820 0.025 0.000 2.600 110 A HA 0.292 4.613 4.320 0.003 0.000 0.252 110 A C 0.033 177.648 177.584 0.051 0.000 1.200 110 A CA -0.341 51.712 52.037 0.027 0.000 0.981 110 A CB 0.446 19.461 19.000 0.025 0.000 1.207 110 A HN 0.390 nan 8.150 nan 0.000 0.577 111 N N -1.064 117.678 118.700 0.070 0.000 2.262 111 N HA 0.494 5.235 4.740 0.003 0.000 0.295 111 N C 0.725 176.278 175.510 0.071 0.000 1.161 111 N CA 0.256 53.363 53.050 0.095 0.000 0.767 111 N CB 2.003 40.575 38.487 0.142 0.000 1.499 111 N HN 0.024 nan 8.380 nan 0.000 0.476 112 A N 0.531 123.386 122.820 0.058 0.000 1.929 112 A HA 0.428 4.750 4.320 0.003 0.000 0.216 112 A C 0.702 178.299 177.584 0.021 0.000 1.176 112 A CA 1.617 53.683 52.037 0.049 0.000 0.628 112 A CB -0.068 18.974 19.000 0.070 0.000 0.816 112 A HN 0.787 nan 8.150 nan 0.000 0.444 113 A N -1.935 120.853 122.820 -0.054 0.000 2.586 113 A HA 0.623 4.945 4.320 0.003 0.000 0.290 113 A C -0.949 176.560 177.584 -0.124 0.000 1.086 113 A CA -0.407 51.507 52.037 -0.204 0.000 0.665 113 A CB 0.258 19.041 19.000 -0.363 0.000 1.279 113 A HN 1.087 nan 8.150 nan 0.000 0.423 114 F N -0.978 118.930 119.950 -0.070 0.000 2.593 114 F HA 0.854 5.382 4.527 0.003 0.000 0.320 114 F C -1.047 174.764 175.800 0.019 0.000 1.060 114 F CA -1.696 56.288 58.000 -0.027 0.000 0.940 114 F CB 1.546 40.553 39.000 0.011 0.000 1.268 114 F HN 0.495 nan 8.300 nan 0.000 0.475 115 L N 3.979 125.418 121.223 0.360 0.000 2.316 115 L HA 0.545 4.887 4.340 0.003 0.000 0.280 115 L C -0.895 176.098 176.870 0.206 0.000 1.006 115 L CA -0.832 54.197 54.840 0.315 0.000 0.836 115 L CB 1.374 43.514 42.059 0.134 0.000 1.221 115 L HN 0.918 nan 8.230 nan 0.000 0.418 116 M N 5.579 125.348 119.600 0.282 0.000 2.144 116 M HA 0.462 4.944 4.480 0.003 0.000 0.356 116 M C -1.267 175.046 176.300 0.022 0.000 1.217 116 M CA -0.332 55.026 55.300 0.096 0.000 1.087 116 M CB 0.623 33.297 32.600 0.123 0.000 1.609 116 M HN 0.470 nan 8.290 nan 0.000 0.467 117 I N 5.258 125.790 120.570 -0.062 0.000 2.307 117 I HA 0.388 4.560 4.170 0.003 0.000 0.289 117 I C 0.801 176.903 176.117 -0.026 0.000 1.021 117 I CA -0.234 61.027 61.300 -0.064 0.000 1.224 117 I CB 0.286 38.211 38.000 -0.125 0.000 1.376 117 I HN 0.834 nan 8.210 nan 0.000 0.470 118 G N 3.597 112.402 108.800 0.007 0.000 2.557 118 G HA2 0.620 4.582 3.960 0.003 0.000 0.292 118 G HA3 0.620 4.582 3.960 0.003 0.000 0.292 118 G C 0.087 175.006 174.900 0.032 0.000 1.237 118 G CA -0.089 45.026 45.100 0.025 0.000 0.978 118 G HN 1.004 nan 8.290 nan 0.000 0.498 119 G N -0.682 108.142 108.800 0.040 0.000 2.722 119 G HA2 0.226 4.188 3.960 0.003 0.000 0.686 119 G HA3 0.226 4.188 3.960 0.003 0.000 0.686 119 G C -0.300 174.655 174.900 0.091 0.000 1.282 119 G CA 0.221 45.360 45.100 0.065 0.000 0.817 119 G HN 1.307 nan 8.290 nan 0.000 0.605 120 D N -0.727 119.744 120.400 0.118 0.000 2.358 120 D HA 0.353 4.994 4.640 0.003 0.000 0.244 120 D C 1.183 177.635 176.300 0.253 0.000 1.163 120 D CA -0.130 53.971 54.000 0.168 0.000 0.945 120 D CB 0.574 41.436 40.800 0.104 0.000 1.152 120 D HN 0.609 nan 8.370 nan 0.000 0.451 121 H N -0.845 118.361 119.070 0.226 0.000 2.518 121 H HA -0.121 4.436 4.556 0.003 0.000 0.289 121 H C 1.865 177.265 175.328 0.120 0.000 1.051 121 H CA 0.826 56.988 56.048 0.190 0.000 1.280 121 H CB 0.347 30.245 29.762 0.226 0.000 1.380 121 H HN 0.527 nan 8.280 nan 0.000 0.566 122 S N 0.287 116.157 115.700 0.284 0.000 2.400 122 S HA -0.188 4.284 4.470 0.003 0.000 0.232 122 S C 1.988 176.622 174.600 0.056 0.000 1.025 122 S CA 1.082 59.380 58.200 0.164 0.000 0.993 122 S CB -0.595 62.746 63.200 0.235 0.000 0.808 122 S HN 0.413 nan 8.310 nan 0.000 0.478 123 L N 1.321 122.594 121.223 0.083 0.000 2.265 123 L HA -0.074 4.268 4.340 0.003 0.000 0.215 123 L C 2.804 179.641 176.870 -0.054 0.000 1.117 123 L CA 1.377 56.197 54.840 -0.032 0.000 0.782 123 L CB -1.230 40.828 42.059 -0.001 0.000 0.914 123 L HN 0.356 nan 8.230 nan 0.000 0.441 124 T N -0.838 113.721 114.554 0.008 0.000 2.849 124 T HA -0.207 4.145 4.350 0.003 0.000 0.270 124 T C 1.965 176.521 174.700 -0.240 0.000 1.066 124 T CA 1.387 63.449 62.100 -0.063 0.000 1.130 124 T CB -0.213 68.647 68.868 -0.013 0.000 0.864 124 T HN 0.225 nan 8.240 nan 0.000 0.481 125 V N 1.434 121.203 119.914 -0.241 0.000 2.343 125 V HA -0.158 3.963 4.120 0.003 0.000 0.247 125 V C 2.607 178.563 176.094 -0.231 0.000 1.051 125 V CA 2.054 64.208 62.300 -0.242 0.000 1.036 125 V CB -1.012 30.704 31.823 -0.179 0.000 0.654 125 V HN 0.519 nan 8.190 nan 0.000 0.451 126 A N -0.198 122.481 122.820 -0.235 0.000 1.902 126 A HA -0.053 4.269 4.320 0.003 0.000 0.217 126 A C 2.435 179.939 177.584 -0.133 0.000 1.181 126 A CA 2.225 54.137 52.037 -0.208 0.000 0.623 126 A CB -1.040 17.820 19.000 -0.232 0.000 0.818 126 A HN 0.853 nan 8.150 nan 0.000 0.443 127 A N -0.307 122.452 122.820 -0.102 0.000 1.902 127 A HA -0.019 4.302 4.320 0.003 0.000 0.217 127 A C 2.173 179.707 177.584 -0.084 0.000 1.181 127 A CA 1.453 53.525 52.037 0.057 0.000 0.623 127 A CB -0.594 18.538 19.000 0.220 0.000 0.818 127 A HN 0.467 nan 8.150 nan 0.000 0.443 128 L N -1.114 119.927 121.223 -0.302 0.000 2.046 128 L HA -0.197 4.144 4.340 0.003 0.000 0.208 128 L C 2.886 179.671 176.870 -0.141 0.000 1.077 128 L CA 1.456 56.099 54.840 -0.328 0.000 0.747 128 L CB -0.468 41.389 42.059 -0.338 0.000 0.896 128 L HN 0.362 nan 8.230 nan 0.000 0.432 129 R N -0.169 120.261 120.500 -0.116 0.000 2.073 129 R HA -0.159 4.183 4.340 0.003 0.000 0.234 129 R C 2.435 178.719 176.300 -0.027 0.000 1.134 129 R CA 1.438 57.495 56.100 -0.072 0.000 0.952 129 R CB -0.516 29.729 30.300 -0.091 0.000 0.850 129 R HN 0.363 nan 8.270 nan 0.000 0.433 130 A N 0.487 123.312 122.820 0.008 0.000 1.902 130 A HA -0.102 4.220 4.320 0.003 0.000 0.217 130 A C 2.327 179.968 177.584 0.095 0.000 1.181 130 A CA 1.370 53.449 52.037 0.070 0.000 0.623 130 A CB -0.408 18.683 19.000 0.151 0.000 0.818 130 A HN 0.127 nan 8.150 nan 0.000 0.443 131 V N -0.354 119.625 119.914 0.109 0.000 2.453 131 V HA -0.137 3.984 4.120 0.003 0.000 0.247 131 V C 2.981 179.146 176.094 0.119 0.000 1.048 131 V CA 1.643 64.020 62.300 0.129 0.000 1.049 131 V CB -1.044 30.847 31.823 0.113 0.000 0.672 131 V HN 0.588 nan 8.190 nan 0.000 0.457 132 A N 0.171 123.022 122.820 0.051 0.000 1.969 132 A HA -0.154 4.168 4.320 0.003 0.000 0.218 132 A C 2.308 179.907 177.584 0.025 0.000 1.169 132 A CA 1.946 54.010 52.037 0.045 0.000 0.635 132 A CB -0.637 18.367 19.000 0.007 0.000 0.810 132 A HN 0.605 nan 8.150 nan 0.000 0.445 133 E N -1.502 118.701 120.200 0.004 0.000 2.110 133 E HA -0.171 4.181 4.350 0.003 0.000 0.193 133 E C 2.151 178.720 176.600 -0.051 0.000 0.988 133 E CA 2.377 58.766 56.400 -0.018 0.000 0.804 133 E CB -1.273 28.417 29.700 -0.017 0.000 0.745 133 E HN 0.943 nan 8.360 nan 0.000 0.458 134 Q N -0.680 119.068 119.800 -0.088 0.000 2.212 134 Q HA -0.003 4.339 4.340 0.003 0.000 0.199 134 Q C 1.991 177.763 176.000 -0.381 0.000 0.950 134 Q CA 1.326 56.975 55.803 -0.256 0.000 0.863 134 Q CB -0.222 28.301 28.738 -0.358 0.000 0.944 134 Q HN 0.877 nan 8.270 nan 0.000 0.465 135 H N -1.810 117.260 119.070 0.001 0.000 2.986 135 H HA 0.439 4.996 4.556 0.003 0.000 0.267 135 H C 1.079 176.411 175.328 0.006 0.000 1.072 135 H CA 0.468 56.518 56.048 0.004 0.000 1.202 135 H CB 1.135 30.901 29.762 0.006 0.000 1.535 135 H HN 0.671 nan 8.280 nan 0.000 0.522 136 G N 1.879 110.731 108.800 0.086 0.000 2.728 136 G HA2 -0.207 3.754 3.960 0.003 0.000 0.294 136 G HA3 -0.207 3.754 3.960 0.003 0.000 0.294 136 G C -2.683 172.254 174.900 0.062 0.000 1.342 136 G CA -1.139 43.996 45.100 0.058 0.000 0.866 136 G HN 0.012 nan 8.290 nan 0.000 0.534 137 P HA 0.351 nan 4.420 nan 0.000 0.262 137 P C 0.115 177.445 177.300 0.050 0.000 1.182 137 P CA 0.196 63.320 63.100 0.040 0.000 0.761 137 P CB 0.295 32.015 31.700 0.034 0.000 0.795 138 L N 2.211 123.465 121.223 0.051 0.000 2.334 138 L HA 0.632 4.974 4.340 0.003 0.000 0.275 138 L C 0.794 177.706 176.870 0.070 0.000 1.036 138 L CA -1.123 53.755 54.840 0.063 0.000 0.807 138 L CB 1.356 43.459 42.059 0.074 0.000 1.231 138 L HN 0.323 nan 8.230 nan 0.000 0.438 139 A N 2.587 125.447 122.820 0.067 0.000 2.386 139 A HA 0.636 4.957 4.320 0.003 0.000 0.248 139 A C -0.429 177.226 177.584 0.118 0.000 1.082 139 A CA -0.250 51.832 52.037 0.074 0.000 0.789 139 A CB 0.742 19.773 19.000 0.052 0.000 1.025 139 A HN 0.431 nan 8.150 nan 0.000 0.490 140 V N 1.810 121.800 119.914 0.128 0.000 2.733 140 V HA 0.380 4.502 4.120 0.003 0.000 0.306 140 V C -0.757 175.423 176.094 0.143 0.000 1.084 140 V CA -0.485 61.926 62.300 0.186 0.000 0.905 140 V CB 2.005 33.964 31.823 0.225 0.000 1.010 140 V HN 0.666 nan 8.190 nan 0.000 0.424 141 V N 4.463 124.475 119.914 0.163 0.000 2.334 141 V HA 0.427 4.548 4.120 0.003 0.000 0.281 141 V C -0.281 175.925 176.094 0.186 0.000 1.016 141 V CA -0.456 61.921 62.300 0.127 0.000 0.832 141 V CB 1.160 33.044 31.823 0.100 0.000 0.999 141 V HN 0.926 nan 8.190 nan 0.000 0.439 142 H N 6.263 125.317 119.070 -0.026 0.000 2.587 142 H HA 0.562 5.119 4.556 0.003 0.000 0.325 142 H C -1.403 173.879 175.328 -0.077 0.000 1.012 142 H CA -0.957 55.037 56.048 -0.091 0.000 1.213 142 H CB 1.330 30.820 29.762 -0.452 0.000 1.431 142 H HN 0.505 nan 8.280 nan 0.000 0.492 143 L N 5.850 127.046 121.223 -0.045 0.000 2.287 143 L HA 0.374 4.716 4.340 0.003 0.000 0.287 143 L C -0.410 176.343 176.870 -0.196 0.000 1.022 143 L CA -0.318 54.421 54.840 -0.168 0.000 0.814 143 L CB 1.322 43.332 42.059 -0.081 0.000 1.217 143 L HN 0.681 nan 8.230 nan 0.000 0.420 144 D N 1.329 121.534 120.400 -0.325 0.000 2.685 144 D HA 0.261 4.903 4.640 0.003 0.000 0.236 144 D C -0.016 176.132 176.300 -0.252 0.000 1.233 144 D CA -0.339 53.537 54.000 -0.207 0.000 0.760 144 D CB 2.313 42.938 40.800 -0.293 0.000 1.410 144 D HN 0.444 nan 8.370 nan 0.000 0.439 145 A N 1.561 124.225 122.820 -0.260 0.000 2.167 145 A HA 0.071 4.393 4.320 0.003 0.000 0.214 145 A C 0.184 177.360 177.584 -0.681 0.000 1.151 145 A CA 1.088 52.826 52.037 -0.499 0.000 0.735 145 A CB -0.300 18.317 19.000 -0.638 0.000 0.802 145 A HN 0.518 nan 8.150 nan 0.000 0.467 146 H N -2.700 116.327 119.070 -0.072 0.000 2.637 146 H HA 0.442 5.000 4.556 0.003 0.000 0.363 146 H C 0.919 176.237 175.328 -0.017 0.000 1.131 146 H CA 0.049 56.070 56.048 -0.044 0.000 1.183 146 H CB 1.796 31.556 29.762 -0.004 0.000 1.637 146 H HN 0.051 nan 8.280 nan 0.000 0.531 147 S N 0.630 116.398 115.700 0.113 0.000 2.402 147 S HA -0.137 4.335 4.470 0.003 0.000 0.229 147 S C 0.144 174.881 174.600 0.230 0.000 1.021 147 S CA 1.111 59.383 58.200 0.120 0.000 0.974 147 S CB -0.367 62.895 63.200 0.104 0.000 0.800 147 S HN 0.863 nan 8.310 nan 0.000 0.484 148 D N 0.400 120.924 120.400 0.206 0.000 2.772 148 D HA -0.106 4.536 4.640 0.003 0.000 0.233 148 D C 0.345 176.724 176.300 0.133 0.000 1.143 148 D CA 1.323 55.427 54.000 0.174 0.000 0.700 148 D CB -1.860 39.091 40.800 0.252 0.000 1.076 148 D HN 0.631 nan 8.370 nan 0.000 0.430 149 T N -3.599 110.999 114.554 0.074 0.000 3.296 149 T HA 0.154 4.505 4.350 0.003 0.000 0.285 149 T C 0.470 175.061 174.700 -0.182 0.000 1.014 149 T CA -0.709 61.366 62.100 -0.041 0.000 0.920 149 T CB 0.368 69.307 68.868 0.118 0.000 1.143 149 T HN 0.023 nan 8.240 nan 0.000 0.522 150 N N 3.476 122.117 118.700 -0.097 0.000 2.503 150 N HA 0.283 5.025 4.740 0.003 0.000 0.267 150 N C -2.763 172.644 175.510 -0.172 0.000 1.214 150 N CA -1.166 51.854 53.050 -0.050 0.000 0.959 150 N CB 0.819 39.383 38.487 0.129 0.000 1.142 150 N HN 0.225 nan 8.380 nan 0.000 0.455 151 P HA 0.092 nan 4.420 nan 0.000 0.272 151 P C -0.541 176.746 177.300 -0.021 0.000 1.230 151 P CA -0.303 62.745 63.100 -0.086 0.000 0.788 151 P CB 0.359 32.086 31.700 0.045 0.000 0.949 152 A N 2.229 124.986 122.820 -0.104 0.000 2.429 152 A HA 0.372 4.694 4.320 0.003 0.000 0.242 152 A C -0.121 177.625 177.584 0.270 0.000 1.088 152 A CA 0.108 52.107 52.037 -0.062 0.000 0.784 152 A CB -0.507 18.452 19.000 -0.068 0.000 1.038 152 A HN 0.482 nan 8.150 nan 0.000 0.501 153 F N -1.481 118.588 119.950 0.199 0.000 2.541 153 F HA 0.350 4.879 4.527 0.002 0.000 0.331 153 F C 0.079 175.962 175.800 0.138 0.000 1.057 153 F CA -0.910 57.179 58.000 0.149 0.000 0.975 153 F CB 1.055 40.129 39.000 0.124 0.000 1.246 153 F HN 0.649 nan 8.300 nan 0.000 0.484 154 Y N 1.240 121.680 120.300 0.233 0.000 2.805 154 Y HA 0.204 4.755 4.550 0.002 0.000 0.331 154 Y C 1.079 177.061 175.900 0.137 0.000 1.241 154 Y CA 1.129 59.303 58.100 0.124 0.000 1.546 154 Y CB 0.161 38.659 38.460 0.065 0.000 1.248 154 Y HN 0.779 nan 8.280 nan 0.000 0.559 155 G N 3.489 112.179 108.800 -0.183 0.000 2.196 155 G HA2 -0.253 3.708 3.960 0.003 0.000 0.268 155 G HA3 -0.253 3.708 3.960 0.003 0.000 0.268 155 G C 0.371 175.323 174.900 0.088 0.000 0.975 155 G CA 0.408 45.482 45.100 -0.043 0.000 0.648 155 G HN 1.631 nan 8.290 nan 0.000 0.538 156 G N -0.855 108.028 108.800 0.138 0.000 4.142 156 G HA2 0.540 4.501 3.960 0.003 0.000 0.310 156 G HA3 0.540 4.501 3.960 0.003 0.000 0.310 156 G C 0.643 175.576 174.900 0.055 0.000 1.384 156 G CA 0.132 45.321 45.100 0.149 0.000 0.838 156 G HN 0.252 nan 8.290 nan 0.000 0.512 157 R N 0.074 120.520 120.500 -0.091 0.000 2.115 157 R HA -0.024 4.318 4.340 0.003 0.000 0.230 157 R C -0.030 175.997 176.300 -0.455 0.000 1.111 157 R CA 0.955 56.850 56.100 -0.341 0.000 0.976 157 R CB 0.149 30.075 30.300 -0.625 0.000 0.870 157 R HN 0.531 nan 8.270 nan 0.000 0.445 158 Y N 0.261 120.566 120.300 0.008 0.000 2.685 158 Y HA 0.139 4.691 4.550 0.003 0.000 0.339 158 Y C -0.047 175.858 175.900 0.008 0.000 0.961 158 Y CA -1.170 56.922 58.100 -0.013 0.000 1.330 158 Y CB -0.529 37.904 38.460 -0.045 0.000 1.269 158 Y HN 0.165 nan 8.280 nan 0.000 0.566 159 H N -3.168 115.933 119.070 0.051 0.000 2.730 159 H HA 0.086 4.643 4.556 0.002 0.000 0.376 159 H C 1.260 176.679 175.328 0.151 0.000 1.299 159 H CA 0.099 56.175 56.048 0.047 0.000 1.447 159 H CB 0.361 30.053 29.762 -0.116 0.000 1.493 159 H HN 0.568 nan 8.280 nan 0.000 0.619 160 H N -1.171 118.012 119.070 0.189 0.000 2.556 160 H HA 0.151 4.708 4.556 0.003 0.000 0.268 160 H C 1.348 176.749 175.328 0.122 0.000 0.996 160 H CA -0.091 56.043 56.048 0.145 0.000 1.157 160 H CB 0.033 29.898 29.762 0.171 0.000 1.355 160 H HN 0.768 nan 8.280 nan 0.000 0.597 161 G N 0.848 109.759 108.800 0.185 0.000 3.088 161 G HA2 -0.098 3.864 3.960 0.003 0.000 0.217 161 G HA3 -0.098 3.864 3.960 0.003 0.000 0.217 161 G C 1.384 176.188 174.900 -0.159 0.000 1.159 161 G CA 0.466 45.591 45.100 0.042 0.000 0.760 161 G HN 0.550 nan 8.290 nan 0.000 0.550 162 T N -1.963 112.349 114.554 -0.403 0.000 3.014 162 T HA 0.179 4.530 4.350 0.003 0.000 0.250 162 T C 0.099 174.589 174.700 -0.349 0.000 1.060 162 T CA 0.170 61.974 62.100 -0.493 0.000 1.040 162 T CB 0.139 68.586 68.868 -0.702 0.000 0.971 162 T HN 0.094 nan 8.240 nan 0.000 0.497 163 P HA -0.066 nan 4.420 nan 0.000 0.216 163 P C 0.854 177.817 177.300 -0.562 0.000 1.150 163 P CA 1.023 63.889 63.100 -0.389 0.000 0.837 163 P CB -0.317 31.018 31.700 -0.608 0.000 0.786 164 F N -0.144 119.678 119.950 -0.214 0.000 2.512 164 F HA 0.123 4.651 4.527 0.002 0.000 0.296 164 F C 2.898 178.645 175.800 -0.090 0.000 1.110 164 F CA 0.475 58.381 58.000 -0.156 0.000 1.446 164 F CB -0.776 38.115 39.000 -0.181 0.000 1.092 164 F HN -0.202 nan 8.300 nan 0.000 0.554 165 R N -0.287 120.159 120.500 -0.089 0.000 2.066 165 R HA -0.146 4.196 4.340 0.003 0.000 0.232 165 R C 2.232 178.431 176.300 -0.169 0.000 1.131 165 R CA 1.556 57.523 56.100 -0.223 0.000 0.955 165 R CB -0.380 29.582 30.300 -0.564 0.000 0.851 165 R HN 0.212 nan 8.270 nan 0.000 0.432 166 H N -0.906 118.096 119.070 -0.114 0.000 2.387 166 H HA -0.027 4.530 4.556 0.002 0.000 0.299 166 H C 1.965 177.251 175.328 -0.070 0.000 1.090 166 H CA 1.495 57.496 56.048 -0.079 0.000 1.332 166 H CB -0.537 29.195 29.762 -0.051 0.000 1.386 166 H HN 0.489 nan 8.280 nan 0.000 0.516 167 G N 0.751 109.550 108.800 -0.001 0.000 2.418 167 G HA2 -0.174 3.788 3.960 0.003 0.000 0.217 167 G HA3 -0.174 3.788 3.960 0.003 0.000 0.217 167 G C 1.945 176.848 174.900 0.006 0.000 1.158 167 G CA 0.717 45.796 45.100 -0.035 0.000 0.771 167 G HN 0.308 nan 8.290 nan 0.000 0.545 168 I N 0.821 121.405 120.570 0.023 0.000 2.202 168 I HA -0.114 4.058 4.170 0.003 0.000 0.242 168 I C 2.325 178.423 176.117 -0.032 0.000 1.091 168 I CA 1.172 62.455 61.300 -0.029 0.000 1.368 168 I CB -0.216 37.725 38.000 -0.099 0.000 1.058 168 I HN 0.029 nan 8.210 nan 0.000 0.410 169 D N 0.890 121.305 120.400 0.024 0.000 2.123 169 D HA -0.190 4.452 4.640 0.003 0.000 0.196 169 D C 1.901 178.231 176.300 0.050 0.000 0.992 169 D CA 1.321 55.354 54.000 0.055 0.000 0.833 169 D CB -0.202 40.652 40.800 0.090 0.000 0.954 169 D HN 0.421 nan 8.370 nan 0.000 0.455 170 E N 0.152 120.379 120.200 0.045 0.000 2.489 170 E HA -0.008 4.343 4.350 0.003 0.000 0.193 170 E C 0.044 176.654 176.600 0.017 0.000 1.057 170 E CA 0.003 56.421 56.400 0.030 0.000 0.866 170 E CB 0.284 29.997 29.700 0.022 0.000 0.916 170 E HN 0.027 nan 8.360 nan 0.000 0.500 171 K N -0.368 120.041 120.400 0.015 0.000 3.192 171 K HA -0.208 4.114 4.320 0.003 0.000 0.278 171 K C 0.689 177.294 176.600 0.009 0.000 1.164 171 K CA 0.492 56.787 56.287 0.014 0.000 0.816 171 K CB -2.241 30.270 32.500 0.019 0.000 1.256 171 K HN 0.292 nan 8.250 nan 0.000 0.497 172 L N -0.563 120.660 121.223 -0.001 0.000 2.240 172 L HA 0.154 4.496 4.340 0.003 0.000 0.211 172 L C 1.280 178.152 176.870 0.003 0.000 1.106 172 L CA 0.765 55.598 54.840 -0.011 0.000 0.793 172 L CB -0.015 42.016 42.059 -0.046 0.000 0.927 172 L HN 0.142 nan 8.230 nan 0.000 0.446 173 I N -0.211 120.368 120.570 0.015 0.000 2.493 173 I HA 0.167 4.339 4.170 0.003 0.000 0.298 173 I C -0.615 175.525 176.117 0.037 0.000 0.998 173 I CA -0.661 60.663 61.300 0.040 0.000 1.137 173 I CB 2.087 40.128 38.000 0.067 0.000 1.310 173 I HN -0.159 nan 8.210 nan 0.000 0.445 174 D N 8.374 128.801 120.400 0.046 0.000 2.441 174 D HA 0.191 4.833 4.640 0.003 0.000 0.221 174 D C -1.536 174.792 176.300 0.046 0.000 1.156 174 D CA -2.400 51.625 54.000 0.042 0.000 0.896 174 D CB 1.206 42.030 40.800 0.040 0.000 1.028 174 D HN 0.208 nan 8.370 nan 0.000 0.509 175 P HA -0.105 nan 4.420 nan 0.000 0.222 175 P C 0.948 178.276 177.300 0.046 0.000 1.147 175 P CA 0.516 63.644 63.100 0.046 0.000 0.790 175 P CB 0.237 31.959 31.700 0.038 0.000 0.780 176 A N 0.126 122.971 122.820 0.041 0.000 2.168 176 A HA 0.213 4.535 4.320 0.003 0.000 0.215 176 A C 1.952 179.555 177.584 0.032 0.000 1.152 176 A CA 1.236 53.292 52.037 0.033 0.000 0.716 176 A CB -0.802 18.215 19.000 0.027 0.000 0.794 176 A HN 0.248 nan 8.150 nan 0.000 0.465 177 A N -1.040 121.803 122.820 0.038 0.000 2.637 177 A HA 0.622 4.944 4.320 0.003 0.000 0.293 177 A C 0.181 177.795 177.584 0.051 0.000 1.216 177 A CA -0.248 51.813 52.037 0.040 0.000 0.956 177 A CB -0.302 18.720 19.000 0.038 0.000 1.174 177 A HN 0.484 nan 8.150 nan 0.000 0.525 178 M N 1.125 120.756 119.600 0.052 0.000 2.311 178 M HA 0.636 5.117 4.480 0.003 0.000 0.325 178 M C -2.010 174.317 176.300 0.045 0.000 1.061 178 M CA -0.476 54.860 55.300 0.061 0.000 0.957 178 M CB 1.751 34.394 32.600 0.071 0.000 1.646 178 M HN -0.032 nan 8.290 nan 0.000 0.434 179 V N 5.090 125.030 119.914 0.043 0.000 2.588 179 V HA 0.450 4.571 4.120 0.003 0.000 0.304 179 V C -0.929 175.169 176.094 0.006 0.000 1.042 179 V CA -0.685 61.629 62.300 0.024 0.000 0.877 179 V CB 1.801 33.640 31.823 0.026 0.000 0.996 179 V HN 0.890 nan 8.190 nan 0.000 0.425 180 Q N 4.239 124.021 119.800 -0.031 0.000 2.333 180 Q HA 0.872 5.214 4.340 0.003 0.000 0.267 180 Q C -1.564 174.351 176.000 -0.142 0.000 1.012 180 Q CA -0.782 54.947 55.803 -0.122 0.000 0.824 180 Q CB 2.691 31.337 28.738 -0.153 0.000 1.290 180 Q HN 0.620 nan 8.270 nan 0.000 0.449 181 I N 1.490 121.938 120.570 -0.203 0.000 2.498 181 I HA 0.607 4.778 4.170 0.003 0.000 0.290 181 I C 0.654 176.616 176.117 -0.259 0.000 1.032 181 I CA -0.269 60.926 61.300 -0.176 0.000 1.073 181 I CB 2.269 40.183 38.000 -0.144 0.000 1.251 181 I HN 0.993 nan 8.210 nan 0.000 0.426 182 G N 4.899 113.563 108.800 -0.226 0.000 2.192 182 G HA2 -0.149 3.812 3.960 0.003 0.000 0.193 182 G HA3 -0.149 3.812 3.960 0.003 0.000 0.193 182 G C 0.079 174.852 174.900 -0.212 0.000 0.999 182 G CA -0.807 44.144 45.100 -0.248 0.000 0.659 182 G HN 0.370 nan 8.290 nan 0.000 0.503 183 I N 1.503 121.958 120.570 -0.192 0.000 2.741 183 I HA 0.258 4.430 4.170 0.003 0.000 0.288 183 I C 1.569 177.582 176.117 -0.173 0.000 1.192 183 I CA 1.014 62.198 61.300 -0.194 0.000 1.426 183 I CB 0.425 38.340 38.000 -0.143 0.000 1.367 183 I HN 0.642 nan 8.210 nan 0.000 0.563 184 R N 3.513 123.880 120.500 -0.222 0.000 2.435 184 R HA 0.398 4.740 4.340 0.003 0.000 0.276 184 R C 0.315 176.496 176.300 -0.198 0.000 0.866 184 R CA -0.101 55.893 56.100 -0.176 0.000 1.085 184 R CB 0.103 30.320 30.300 -0.137 0.000 1.751 184 R HN 0.605 nan 8.270 nan 0.000 0.463 185 G N 0.121 108.759 108.800 -0.269 0.000 2.708 185 G HA2 0.459 4.421 3.960 0.003 0.000 0.289 185 G HA3 0.459 4.421 3.960 0.003 0.000 0.289 185 G C -1.664 173.140 174.900 -0.160 0.000 1.416 185 G CA -0.594 44.392 45.100 -0.190 0.000 0.829 185 G HN 0.114 nan 8.290 nan 0.000 0.480 186 H N -0.751 118.422 119.070 0.172 0.000 2.463 186 H HA 0.633 5.190 4.556 0.003 0.000 0.332 186 H C 0.355 175.767 175.328 0.140 0.000 1.127 186 H CA 0.160 56.303 56.048 0.158 0.000 1.238 186 H CB 1.395 31.205 29.762 0.080 0.000 1.478 186 H HN 0.810 nan 8.280 nan 0.000 0.499 187 N N 2.677 121.485 118.700 0.180 0.000 2.229 187 N HA 0.298 5.040 4.740 0.003 0.000 0.298 187 N C -2.261 173.266 175.510 0.029 0.000 1.114 187 N CA -1.696 51.307 53.050 -0.078 0.000 0.776 187 N CB 1.979 40.200 38.487 -0.445 0.000 1.501 187 N HN 0.201 nan 8.380 nan 0.000 0.474 188 P HA -0.334 nan 4.420 nan 0.000 0.240 188 P C 0.382 177.750 177.300 0.114 0.000 0.703 188 P CA 3.833 66.996 63.100 0.105 0.000 1.106 188 P CB -0.418 31.323 31.700 0.069 0.000 0.679 189 K N -2.148 118.336 120.400 0.140 0.000 2.466 189 K HA 0.637 4.959 4.320 0.003 0.000 0.260 189 K C -3.074 173.546 176.600 0.033 0.000 1.011 189 K CA -1.736 54.594 56.287 0.072 0.000 0.871 189 K CB -0.098 32.428 32.500 0.043 0.000 1.404 189 K HN -0.020 nan 8.250 nan 0.000 0.450 190 P HA 0.340 nan 4.420 nan 0.000 0.268 190 P C -1.169 175.992 177.300 -0.233 0.000 1.204 190 P CA 0.467 63.255 63.100 -0.520 0.000 0.768 190 P CB 0.592 31.977 31.700 -0.525 0.000 0.842 191 D N 0.560 120.879 120.400 -0.136 0.000 2.937 191 D HA 0.264 4.905 4.640 0.003 0.000 0.215 191 D C -0.631 175.762 176.300 0.154 0.000 1.274 191 D CA -0.398 53.633 54.000 0.051 0.000 0.869 191 D CB 1.162 42.029 40.800 0.112 0.000 1.675 191 D HN 0.257 nan 8.370 nan 0.000 0.538 192 S N 2.385 118.159 115.700 0.124 0.000 2.608 192 S HA 0.241 4.713 4.470 0.003 0.000 0.261 192 S C 1.130 175.833 174.600 0.171 0.000 1.314 192 S CA -0.556 57.738 58.200 0.157 0.000 0.992 192 S CB 0.624 63.889 63.200 0.109 0.000 0.935 192 S HN 0.534 nan 8.310 nan 0.000 0.564 193 L N 0.808 122.121 121.223 0.150 0.000 2.612 193 L HA 0.121 4.463 4.340 0.003 0.000 0.230 193 L C 1.111 178.065 176.870 0.140 0.000 1.140 193 L CA 0.030 54.954 54.840 0.141 0.000 0.896 193 L CB -0.612 41.505 42.059 0.096 0.000 1.065 193 L HN 0.626 nan 8.230 nan 0.000 0.447 194 D N -0.018 120.464 120.400 0.135 0.000 2.123 194 D HA -0.263 4.379 4.640 0.003 0.000 0.196 194 D C 1.794 178.178 176.300 0.140 0.000 0.992 194 D CA 1.357 55.424 54.000 0.111 0.000 0.833 194 D CB -0.085 40.771 40.800 0.095 0.000 0.954 194 D HN 0.371 nan 8.370 nan 0.000 0.455 195 Y N 1.405 121.760 120.300 0.093 0.000 2.145 195 Y HA -0.202 4.349 4.550 0.002 0.000 0.286 195 Y C 2.241 178.266 175.900 0.209 0.000 1.145 195 Y CA 2.025 60.215 58.100 0.149 0.000 1.148 195 Y CB -0.386 38.156 38.460 0.137 0.000 0.981 195 Y HN -0.048 nan 8.280 nan 0.000 0.507 196 A N 0.860 123.842 122.820 0.270 0.000 1.855 196 A HA -0.159 4.163 4.320 0.003 0.000 0.215 196 A C 2.314 179.932 177.584 0.057 0.000 1.191 196 A CA 1.817 53.947 52.037 0.154 0.000 0.613 196 A CB -0.655 18.465 19.000 0.200 0.000 0.829 196 A HN 0.549 nan 8.150 nan 0.000 0.442 197 R N -0.963 119.571 120.500 0.057 0.000 2.092 197 R HA -0.086 4.256 4.340 0.003 0.000 0.231 197 R C 2.306 178.595 176.300 -0.018 0.000 1.119 197 R CA 1.045 57.160 56.100 0.024 0.000 0.970 197 R CB -0.598 29.719 30.300 0.030 0.000 0.864 197 R HN 0.532 nan 8.270 nan 0.000 0.440 198 G N 0.049 108.814 108.800 -0.058 0.000 2.470 198 G HA2 -0.217 3.745 3.960 0.003 0.000 0.220 198 G HA3 -0.217 3.745 3.960 0.003 0.000 0.220 198 G C 1.066 175.816 174.900 -0.250 0.000 1.121 198 G CA 0.511 45.524 45.100 -0.146 0.000 0.766 198 G HN 0.359 nan 8.290 nan 0.000 0.553 199 H N -0.172 118.787 119.070 -0.184 0.000 2.548 199 H HA 0.161 4.719 4.556 0.003 0.000 0.265 199 H C 2.159 177.430 175.328 -0.095 0.000 0.969 199 H CA 0.762 56.700 56.048 -0.184 0.000 1.155 199 H CB 0.560 30.132 29.762 -0.317 0.000 1.394 199 H HN 0.435 nan 8.280 nan 0.000 0.570 200 G N 0.804 109.616 108.800 0.021 0.000 2.159 200 G HA2 -0.263 3.699 3.960 0.003 0.000 0.227 200 G HA3 -0.263 3.699 3.960 0.003 0.000 0.227 200 G C 0.279 175.198 174.900 0.031 0.000 0.986 200 G CA 0.268 45.379 45.100 0.019 0.000 0.651 200 G HN 0.186 nan 8.290 nan 0.000 0.523 201 V N 0.908 120.847 119.914 0.041 0.000 2.655 201 V HA 0.394 4.516 4.120 0.003 0.000 0.300 201 V C 1.128 177.242 176.094 0.033 0.000 1.044 201 V CA 0.189 62.514 62.300 0.043 0.000 1.095 201 V CB 1.247 33.105 31.823 0.058 0.000 0.952 201 V HN 0.487 nan 8.190 nan 0.000 0.485 202 R N 4.315 124.831 120.500 0.027 0.000 2.202 202 R HA 0.449 4.791 4.340 0.003 0.000 0.334 202 R C -1.123 175.185 176.300 0.014 0.000 1.036 202 R CA -0.141 55.972 56.100 0.020 0.000 0.878 202 R CB 0.842 31.154 30.300 0.020 0.000 1.067 202 R HN 0.502 nan 8.270 nan 0.000 0.457 203 V N 5.863 125.784 119.914 0.012 0.000 2.370 203 V HA 0.333 4.455 4.120 0.003 0.000 0.279 203 V C -0.412 175.682 176.094 -0.001 0.000 1.029 203 V CA -0.789 61.511 62.300 -0.001 0.000 0.870 203 V CB 1.741 33.567 31.823 0.005 0.000 0.984 203 V HN 0.494 nan 8.190 nan 0.000 0.451 204 V N 4.967 124.875 119.914 -0.010 0.000 2.275 204 V HA 0.280 4.402 4.120 0.003 0.000 0.272 204 V C 0.754 176.845 176.094 -0.004 0.000 1.028 204 V CA -0.493 61.815 62.300 0.014 0.000 0.810 204 V CB 1.288 33.139 31.823 0.048 0.000 1.043 204 V HN 1.050 nan 8.190 nan 0.000 0.453 205 T N 2.137 116.691 114.554 -0.001 0.000 2.748 205 T HA 0.372 4.724 4.350 0.003 0.000 0.304 205 T C 1.589 176.299 174.700 0.017 0.000 1.041 205 T CA 0.220 62.308 62.100 -0.020 0.000 1.033 205 T CB 1.299 70.156 68.868 -0.018 0.000 0.995 205 T HN 0.668 nan 8.240 nan 0.000 0.536 206 A N 0.917 123.729 122.820 -0.014 0.000 1.908 206 A HA -0.115 4.206 4.320 0.003 0.000 0.218 206 A C 2.059 179.701 177.584 0.096 0.000 1.181 206 A CA 1.855 53.911 52.037 0.032 0.000 0.627 206 A CB -1.072 17.915 19.000 -0.022 0.000 0.818 206 A HN 0.908 nan 8.150 nan 0.000 0.445 207 D N -0.716 119.711 120.400 0.045 0.000 2.104 207 D HA -0.165 4.476 4.640 0.003 0.000 0.194 207 D C 1.917 178.243 176.300 0.044 0.000 0.994 207 D CA 1.583 55.606 54.000 0.039 0.000 0.830 207 D CB -0.386 40.423 40.800 0.016 0.000 0.959 207 D HN 0.723 nan 8.370 nan 0.000 0.452 208 E N -0.672 119.557 120.200 0.048 0.000 2.110 208 E HA -0.175 4.177 4.350 0.003 0.000 0.193 208 E C 1.994 178.623 176.600 0.048 0.000 0.988 208 E CA 0.395 56.817 56.400 0.035 0.000 0.804 208 E CB -0.189 29.531 29.700 0.033 0.000 0.745 208 E HN 0.214 nan 8.360 nan 0.000 0.458 209 F N 0.841 120.769 119.950 -0.037 0.000 2.161 209 F HA -0.070 4.458 4.527 0.003 0.000 0.300 209 F C 1.947 177.727 175.800 -0.033 0.000 1.089 209 F CA 1.891 59.868 58.000 -0.038 0.000 1.282 209 F CB -0.627 38.344 39.000 -0.049 0.000 1.010 209 F HN 0.046 nan 8.300 nan 0.000 0.485 210 G N -0.291 108.483 108.800 -0.044 0.000 2.422 210 G HA2 -0.242 3.719 3.960 0.003 0.000 0.218 210 G HA3 -0.242 3.719 3.960 0.003 0.000 0.218 210 G C 1.505 176.296 174.900 -0.182 0.000 1.146 210 G CA 0.957 45.978 45.100 -0.132 0.000 0.769 210 G HN 0.489 nan 8.290 nan 0.000 0.547 211 E N -0.102 120.022 120.200 -0.126 0.000 2.072 211 E HA 0.056 4.408 4.350 0.003 0.000 0.190 211 E C 2.544 179.055 176.600 -0.148 0.000 0.982 211 E CA 0.349 56.684 56.400 -0.107 0.000 0.803 211 E CB -0.129 29.535 29.700 -0.060 0.000 0.755 211 E HN 0.365 nan 8.360 nan 0.000 0.453 212 L N 0.174 121.285 121.223 -0.186 0.000 2.109 212 L HA 0.033 4.375 4.340 0.003 0.000 0.207 212 L C 1.218 177.930 176.870 -0.263 0.000 1.086 212 L CA 0.634 55.366 54.840 -0.181 0.000 0.760 212 L CB -0.644 41.336 42.059 -0.133 0.000 0.910 212 L HN 0.235 nan 8.230 nan 0.000 0.437 213 G N -1.110 107.396 108.800 -0.491 0.000 2.795 213 G HA2 -0.224 3.737 3.960 0.003 0.000 0.664 213 G HA3 -0.224 3.737 3.960 0.003 0.000 0.664 213 G C 0.349 174.945 174.900 -0.507 0.000 1.381 213 G CA -0.447 44.333 45.100 -0.532 0.000 0.853 213 G HN -0.160 nan 8.290 nan 0.000 0.545 214 V N 1.532 121.260 119.914 -0.309 0.000 2.287 214 V HA -0.088 4.034 4.120 0.003 0.000 0.248 214 V C 3.217 179.304 176.094 -0.011 0.000 1.053 214 V CA 3.529 65.819 62.300 -0.016 0.000 1.027 214 V CB -1.259 30.600 31.823 0.059 0.000 0.646 214 V HN 1.594 nan 8.190 nan 0.000 0.447 215 G N -0.195 108.575 108.800 -0.049 0.000 2.418 215 G HA2 -0.157 3.804 3.960 0.003 0.000 0.217 215 G HA3 -0.157 3.804 3.960 0.003 0.000 0.217 215 G C 1.611 176.494 174.900 -0.029 0.000 1.158 215 G CA 0.936 46.019 45.100 -0.029 0.000 0.771 215 G HN 0.601 nan 8.290 nan 0.000 0.545 216 G N -0.094 108.669 108.800 -0.060 0.000 2.422 216 G HA2 -0.067 3.894 3.960 0.003 0.000 0.218 216 G HA3 -0.067 3.894 3.960 0.003 0.000 0.218 216 G C 1.813 176.703 174.900 -0.018 0.000 1.140 216 G CA 1.652 46.724 45.100 -0.047 0.000 0.775 216 G HN 0.389 nan 8.290 nan 0.000 0.545 217 T N 1.541 116.093 114.554 -0.003 0.000 2.812 217 T HA 0.103 4.454 4.350 0.003 0.000 0.264 217 T C 2.827 177.565 174.700 0.065 0.000 1.042 217 T CA 1.230 63.373 62.100 0.071 0.000 1.140 217 T CB -0.267 68.729 68.868 0.214 0.000 0.870 217 T HN 0.338 nan 8.240 nan 0.000 0.445 218 A N 2.002 124.855 122.820 0.055 0.000 1.933 218 A HA -0.155 4.167 4.320 0.003 0.000 0.218 218 A C 2.087 179.685 177.584 0.024 0.000 1.175 218 A CA 1.660 53.722 52.037 0.042 0.000 0.628 218 A CB -0.607 18.414 19.000 0.035 0.000 0.814 218 A HN 0.318 nan 8.150 nan 0.000 0.444 219 D N -0.475 119.933 120.400 0.013 0.000 2.117 219 D HA -0.125 4.516 4.640 0.003 0.000 0.197 219 D C 1.833 178.139 176.300 0.010 0.000 0.987 219 D CA 1.240 55.244 54.000 0.006 0.000 0.829 219 D CB -0.381 40.418 40.800 -0.002 0.000 0.961 219 D HN 0.359 nan 8.370 nan 0.000 0.460 220 L N 0.827 122.059 121.223 0.015 0.000 2.046 220 L HA -0.083 4.258 4.340 0.003 0.000 0.208 220 L C 2.094 178.977 176.870 0.022 0.000 1.077 220 L CA 1.303 56.153 54.840 0.017 0.000 0.747 220 L CB -0.530 41.543 42.059 0.022 0.000 0.896 220 L HN -0.007 nan 8.230 nan 0.000 0.432 221 I N -0.684 119.903 120.570 0.028 0.000 2.163 221 I HA -0.332 3.839 4.170 0.003 0.000 0.243 221 I C 2.667 178.796 176.117 0.020 0.000 1.085 221 I CA 1.414 62.731 61.300 0.029 0.000 1.347 221 I CB -0.355 37.666 38.000 0.035 0.000 1.044 221 I HN 0.254 nan 8.210 nan 0.000 0.408 222 R N 0.568 121.077 120.500 0.015 0.000 2.091 222 R HA -0.198 4.144 4.340 0.003 0.000 0.238 222 R C 2.577 178.881 176.300 0.006 0.000 1.136 222 R CA 1.913 58.017 56.100 0.006 0.000 0.959 222 R CB -0.674 29.627 30.300 0.002 0.000 0.856 222 R HN 0.511 nan 8.270 nan 0.000 0.437 223 E N 1.301 121.505 120.200 0.007 0.000 2.077 223 E HA -0.211 4.140 4.350 0.003 0.000 0.193 223 E C 2.131 178.737 176.600 0.010 0.000 0.989 223 E CA 1.909 58.313 56.400 0.006 0.000 0.800 223 E CB -0.700 29.003 29.700 0.006 0.000 0.746 223 E HN 0.575 nan 8.360 nan 0.000 0.452 224 K N 0.240 120.649 120.400 0.014 0.000 2.062 224 K HA 0.223 4.544 4.320 0.003 0.000 0.205 224 K C 2.507 179.119 176.600 0.020 0.000 1.051 224 K CA 1.270 57.568 56.287 0.018 0.000 0.941 224 K CB -0.748 31.765 32.500 0.022 0.000 0.719 224 K HN 0.330 nan 8.250 nan 0.000 0.440 225 V N -0.418 119.507 119.914 0.019 0.000 2.446 225 V HA 0.212 4.334 4.120 0.003 0.000 0.244 225 V C 2.011 178.111 176.094 0.010 0.000 1.039 225 V CA 0.963 63.275 62.300 0.019 0.000 1.045 225 V CB -0.706 31.130 31.823 0.022 0.000 0.681 225 V HN 0.978 nan 8.190 nan 0.000 0.459 226 G N 0.440 109.242 108.800 0.004 0.000 2.583 226 G HA2 -0.322 3.640 3.960 0.003 0.000 0.292 226 G HA3 -0.322 3.640 3.960 0.003 0.000 0.292 226 G C 0.295 175.188 174.900 -0.012 0.000 1.203 226 G CA 0.539 45.637 45.100 -0.003 0.000 0.987 226 G HN 0.372 nan 8.290 nan 0.000 0.554 227 Q N 1.471 121.263 119.800 -0.013 0.000 2.189 227 Q HA 0.455 4.797 4.340 0.003 0.000 0.221 227 Q C 1.469 177.458 176.000 -0.017 0.000 0.848 227 Q CA 0.856 56.645 55.803 -0.023 0.000 1.007 227 Q CB 0.136 28.861 28.738 -0.023 0.000 1.116 227 Q HN 0.975 nan 8.270 nan 0.000 0.481 228 R N 2.485 122.980 120.500 -0.008 0.000 2.594 228 R HA 0.326 4.668 4.340 0.003 0.000 0.272 228 R C -2.372 173.917 176.300 -0.018 0.000 1.074 228 R CA -1.319 54.780 56.100 -0.002 0.000 1.105 228 R CB -1.498 28.809 30.300 0.012 0.000 1.008 228 R HN 0.043 nan 8.270 nan 0.000 0.472 229 P HA 0.151 nan 4.420 nan 0.000 0.264 229 P C -0.776 176.498 177.300 -0.044 0.000 1.193 229 P CA 0.040 63.083 63.100 -0.094 0.000 0.763 229 P CB 1.065 32.672 31.700 -0.156 0.000 0.810 230 V N 5.307 125.194 119.914 -0.045 0.000 2.656 230 V HA 0.406 4.528 4.120 0.003 0.000 0.307 230 V C -1.524 174.593 176.094 0.039 0.000 1.051 230 V CA -1.023 61.292 62.300 0.025 0.000 0.893 230 V CB 1.810 33.649 31.823 0.028 0.000 0.999 230 V HN 0.430 nan 8.190 nan 0.000 0.426 231 Y N 5.173 125.472 120.300 -0.001 0.000 2.331 231 Y HA 0.690 5.242 4.550 0.003 0.000 0.338 231 Y C -0.384 175.590 175.900 0.123 0.000 0.992 231 Y CA -0.410 57.699 58.100 0.015 0.000 1.121 231 Y CB 1.845 40.328 38.460 0.039 0.000 1.184 231 Y HN 0.463 nan 8.280 nan 0.000 0.469 232 V N 5.562 125.388 119.914 -0.148 0.000 2.357 232 V HA 0.355 4.476 4.120 0.003 0.000 0.284 232 V C -0.437 175.716 176.094 0.098 0.000 1.018 232 V CA -0.585 61.772 62.300 0.096 0.000 0.841 232 V CB 1.197 33.132 31.823 0.186 0.000 0.991 232 V HN 0.765 nan 8.190 nan 0.000 0.437 233 S N 4.611 120.507 115.700 0.328 0.000 2.530 233 S HA 0.690 5.162 4.470 0.003 0.000 0.322 233 S C -0.813 174.038 174.600 0.417 0.000 1.085 233 S CA -0.440 58.048 58.200 0.480 0.000 1.096 233 S CB 1.266 64.967 63.200 0.836 0.000 0.988 233 S HN 0.463 nan 8.310 nan 0.000 0.466 234 V N 5.143 125.208 119.914 0.251 0.000 2.357 234 V HA 0.390 4.512 4.120 0.003 0.000 0.284 234 V C -0.228 175.895 176.094 0.048 0.000 1.018 234 V CA -0.923 61.465 62.300 0.146 0.000 0.841 234 V CB 1.577 33.437 31.823 0.061 0.000 0.991 234 V HN 0.846 nan 8.190 nan 0.000 0.437 235 D N 3.549 123.995 120.400 0.076 0.000 2.295 235 D HA 0.177 4.818 4.640 0.003 0.000 0.248 235 D C 0.899 177.219 176.300 0.033 0.000 1.154 235 D CA -0.337 53.659 54.000 -0.007 0.000 0.857 235 D CB 1.624 42.542 40.800 0.198 0.000 1.117 235 D HN 0.414 nan 8.370 nan 0.000 0.468 236 I N 3.595 124.182 120.570 0.027 0.000 2.399 236 I HA -0.281 3.891 4.170 0.003 0.000 0.254 236 I C 1.502 177.652 176.117 0.055 0.000 1.146 236 I CA 1.403 62.729 61.300 0.044 0.000 1.412 236 I CB -0.134 37.901 38.000 0.059 0.000 1.076 236 I HN 0.468 nan 8.210 nan 0.000 0.432 237 D N -0.715 119.732 120.400 0.078 0.000 2.378 237 D HA -0.128 4.514 4.640 0.003 0.000 0.227 237 D C 2.064 178.373 176.300 0.014 0.000 1.012 237 D CA 0.698 54.748 54.000 0.084 0.000 0.905 237 D CB -0.880 40.019 40.800 0.166 0.000 0.895 237 D HN 0.273 nan 8.370 nan 0.000 0.532 238 V N 0.480 120.381 119.914 -0.021 0.000 2.343 238 V HA -0.118 4.004 4.120 0.003 0.000 0.247 238 V C 1.232 177.265 176.094 -0.102 0.000 1.051 238 V CA 1.485 63.724 62.300 -0.101 0.000 1.036 238 V CB -0.100 31.644 31.823 -0.132 0.000 0.654 238 V HN 0.323 nan 8.190 nan 0.000 0.451 239 V N -0.601 119.281 119.914 -0.054 0.000 2.881 239 V HA 0.307 4.428 4.120 0.003 0.000 0.303 239 V C 0.491 176.628 176.094 0.072 0.000 1.070 239 V CA -0.887 61.392 62.300 -0.035 0.000 1.074 239 V CB 0.765 32.571 31.823 -0.028 0.000 1.012 239 V HN 0.438 nan 8.190 nan 0.000 0.482 240 D N 3.486 123.982 120.400 0.159 0.000 2.478 240 D HA 0.052 4.694 4.640 0.003 0.000 0.234 240 D C -1.606 174.817 176.300 0.204 0.000 1.154 240 D CA -0.697 53.428 54.000 0.208 0.000 0.874 240 D CB 1.694 42.682 40.800 0.313 0.000 1.198 240 D HN 0.446 nan 8.370 nan 0.000 0.455 241 P HA -0.168 nan 4.420 nan 0.000 0.218 241 P C 0.824 178.143 177.300 0.031 0.000 1.146 241 P CA 1.581 64.726 63.100 0.075 0.000 0.820 241 P CB 0.089 31.820 31.700 0.051 0.000 0.778 242 A N -1.689 121.111 122.820 -0.034 0.000 1.933 242 A HA -0.177 4.144 4.320 0.003 0.000 0.218 242 A C 1.765 179.151 177.584 -0.330 0.000 1.175 242 A CA 1.545 53.443 52.037 -0.232 0.000 0.628 242 A CB -1.613 17.137 19.000 -0.417 0.000 0.814 242 A HN 0.163 nan 8.150 nan 0.000 0.444 243 F N -1.166 118.795 119.950 0.019 0.000 2.530 243 F HA 0.401 4.929 4.527 0.003 0.000 0.292 243 F C 1.414 177.230 175.800 0.025 0.000 1.109 243 F CA 0.789 58.800 58.000 0.019 0.000 1.450 243 F CB 0.309 39.315 39.000 0.011 0.000 1.114 243 F HN 0.181 nan 8.300 nan 0.000 0.560 244 A N 0.607 123.536 122.820 0.183 0.000 3.216 244 A HA 0.397 4.719 4.320 0.003 0.000 0.321 244 A C -1.943 175.703 177.584 0.103 0.000 1.042 244 A CA -0.882 51.233 52.037 0.131 0.000 0.838 244 A CB -0.161 18.913 19.000 0.125 0.000 1.136 244 A HN -0.074 nan 8.150 nan 0.000 0.483 245 P HA -0.046 nan 4.420 nan 0.000 0.223 245 P C 1.030 178.407 177.300 0.128 0.000 1.151 245 P CA 1.197 64.351 63.100 0.091 0.000 0.787 245 P CB 0.151 31.896 31.700 0.075 0.000 0.788 246 G N -0.223 108.658 108.800 0.135 0.000 3.209 246 G HA2 0.315 4.277 3.960 0.003 0.000 0.274 246 G HA3 0.315 4.277 3.960 0.003 0.000 0.274 246 G C -0.483 174.509 174.900 0.154 0.000 0.850 246 G CA 0.172 45.379 45.100 0.178 0.000 1.907 246 G HN 0.187 nan 8.290 nan 0.000 0.591 247 T N -0.610 114.012 114.554 0.114 0.000 2.840 247 T HA 0.517 4.869 4.350 0.003 0.000 0.317 247 T C 1.294 175.990 174.700 -0.007 0.000 1.401 247 T CA 0.378 62.527 62.100 0.082 0.000 1.028 247 T CB 1.341 70.268 68.868 0.097 0.000 1.317 247 T HN 0.234 nan 8.240 nan 0.000 0.495 248 G N 0.674 109.496 108.800 0.037 0.000 2.494 248 G HA2 0.179 4.141 3.960 0.003 0.000 0.216 248 G HA3 0.179 4.141 3.960 0.003 0.000 0.216 248 G C 0.580 175.555 174.900 0.125 0.000 1.140 248 G CA 0.954 46.062 45.100 0.015 0.000 0.801 248 G HN 0.997 nan 8.290 nan 0.000 0.536 249 T N -0.139 114.492 114.554 0.128 0.000 3.317 249 T HA 0.546 4.897 4.350 0.003 0.000 0.361 249 T C -3.116 171.663 174.700 0.131 0.000 1.499 249 T CA -1.883 60.269 62.100 0.086 0.000 1.529 249 T CB 2.225 71.072 68.868 -0.036 0.000 0.997 249 T HN -0.113 nan 8.240 nan 0.000 0.624 250 P HA 0.484 nan 4.420 nan 0.000 0.269 250 P C -0.653 176.702 177.300 0.092 0.000 1.209 250 P CA -0.269 62.886 63.100 0.091 0.000 0.776 250 P CB 0.516 32.250 31.700 0.057 0.000 0.876 251 A N 3.597 126.457 122.820 0.066 0.000 2.522 251 A HA 0.586 4.908 4.320 0.003 0.000 0.285 251 A C -2.679 174.905 177.584 0.001 0.000 1.198 251 A CA -1.661 50.388 52.037 0.019 0.000 0.742 251 A CB 0.438 19.393 19.000 -0.075 0.000 1.176 251 A HN 0.296 nan 8.150 nan 0.000 0.444 252 P HA 0.307 nan 4.420 nan 0.000 0.267 252 P C 1.025 178.330 177.300 0.008 0.000 1.201 252 P CA 1.844 64.955 63.100 0.017 0.000 0.775 252 P CB 0.616 32.327 31.700 0.017 0.000 0.854 253 G N 0.428 109.243 108.800 0.025 0.000 2.171 253 G HA2 -0.041 3.920 3.960 0.003 0.000 0.238 253 G HA3 -0.041 3.920 3.960 0.003 0.000 0.238 253 G C 0.454 175.364 174.900 0.016 0.000 1.039 253 G CA -0.311 44.803 45.100 0.024 0.000 0.759 253 G HN 0.865 nan 8.290 nan 0.000 0.501 254 G N -1.325 107.492 108.800 0.029 0.000 2.557 254 G HA2 0.751 4.712 3.960 0.003 0.000 0.302 254 G HA3 0.751 4.712 3.960 0.003 0.000 0.302 254 G C 0.170 175.068 174.900 -0.003 0.000 1.311 254 G CA -0.992 44.104 45.100 -0.006 0.000 1.030 254 G HN 0.509 nan 8.290 nan 0.000 0.509 255 L N -0.580 120.587 121.223 -0.093 0.000 2.464 255 L HA 0.285 4.627 4.340 0.003 0.000 0.264 255 L C 0.700 177.416 176.870 -0.257 0.000 1.199 255 L CA 0.072 54.820 54.840 -0.154 0.000 0.818 255 L CB 0.698 42.574 42.059 -0.304 0.000 1.102 255 L HN 0.264 nan 8.230 nan 0.000 0.473 256 L N 0.641 121.662 121.223 -0.337 0.000 2.418 256 L HA 0.219 4.561 4.340 0.003 0.000 0.265 256 L C 1.537 177.956 176.870 -0.752 0.000 1.143 256 L CA -0.253 54.094 54.840 -0.821 0.000 0.809 256 L CB 0.607 42.412 42.059 -0.424 0.000 1.124 256 L HN 0.675 nan 8.230 nan 0.000 0.456 257 S N 0.818 115.869 115.700 -1.082 0.000 2.374 257 S HA -0.205 4.266 4.470 0.003 0.000 0.227 257 S C 1.864 176.318 174.600 -0.243 0.000 1.037 257 S CA 1.902 59.833 58.200 -0.448 0.000 1.024 257 S CB -0.293 62.778 63.200 -0.214 0.000 0.861 257 S HN 0.728 nan 8.310 nan 0.000 0.456 258 R N 1.402 121.775 120.500 -0.211 0.000 2.148 258 R HA 0.001 4.343 4.340 0.003 0.000 0.227 258 R C 1.680 177.942 176.300 -0.064 0.000 1.103 258 R CA 1.476 57.519 56.100 -0.095 0.000 0.983 258 R CB -0.441 29.828 30.300 -0.052 0.000 0.874 258 R HN 0.416 nan 8.270 nan 0.000 0.451 259 E N 1.055 121.208 120.200 -0.078 0.000 2.072 259 E HA -0.099 4.253 4.350 0.003 0.000 0.191 259 E C 2.115 178.704 176.600 -0.018 0.000 0.985 259 E CA 1.324 57.741 56.400 0.028 0.000 0.801 259 E CB 0.038 29.812 29.700 0.122 0.000 0.750 259 E HN 0.113 nan 8.360 nan 0.000 0.452 260 V N 1.522 121.364 119.914 -0.120 0.000 2.295 260 V HA -0.254 3.867 4.120 0.003 0.000 0.246 260 V C 2.297 178.354 176.094 -0.061 0.000 1.049 260 V CA 1.505 63.730 62.300 -0.124 0.000 1.024 260 V CB -0.391 31.344 31.823 -0.146 0.000 0.648 260 V HN 0.260 nan 8.190 nan 0.000 0.447 261 L N -0.081 121.109 121.223 -0.054 0.000 2.083 261 L HA -0.146 4.195 4.340 0.003 0.000 0.209 261 L C 2.689 179.555 176.870 -0.007 0.000 1.083 261 L CA 1.536 56.359 54.840 -0.028 0.000 0.752 261 L CB -0.764 41.277 42.059 -0.029 0.000 0.899 261 L HN 0.362 nan 8.230 nan 0.000 0.433 262 A N -0.108 122.712 122.820 0.000 0.000 1.898 262 A HA -0.200 4.122 4.320 0.003 0.000 0.216 262 A C 2.198 179.803 177.584 0.036 0.000 1.181 262 A CA 1.431 53.480 52.037 0.020 0.000 0.620 262 A CB -0.629 18.387 19.000 0.026 0.000 0.819 262 A HN 0.310 nan 8.150 nan 0.000 0.442 263 L N -0.142 121.109 121.223 0.047 0.000 2.046 263 L HA -0.075 4.267 4.340 0.003 0.000 0.208 263 L C 2.100 178.992 176.870 0.036 0.000 1.077 263 L CA 1.611 56.487 54.840 0.061 0.000 0.747 263 L CB -0.449 41.649 42.059 0.064 0.000 0.896 263 L HN 0.392 nan 8.230 nan 0.000 0.432 264 L N -0.589 120.644 121.223 0.018 0.000 2.456 264 L HA -0.176 4.166 4.340 0.003 0.000 0.224 264 L C 2.973 179.863 176.870 0.033 0.000 1.148 264 L CA 0.878 55.728 54.840 0.018 0.000 0.825 264 L CB -0.857 41.201 42.059 -0.002 0.000 0.937 264 L HN 0.371 nan 8.230 nan 0.000 0.450 265 R N 0.330 120.854 120.500 0.040 0.000 2.159 265 R HA -0.223 4.119 4.340 0.003 0.000 0.237 265 R C 2.204 178.529 176.300 0.042 0.000 1.131 265 R CA 1.719 57.852 56.100 0.056 0.000 0.982 265 R CB -2.256 28.074 30.300 0.050 0.000 0.868 265 R HN 0.784 nan 8.270 nan 0.000 0.453 266 C N -1.365 117.955 119.300 0.033 0.000 2.456 266 C HA 0.147 4.609 4.460 0.003 0.000 0.279 266 C C 2.269 177.266 174.990 0.013 0.000 1.427 266 C CA 0.295 59.326 59.018 0.021 0.000 1.778 266 C CB -1.122 26.633 27.740 0.024 0.000 1.842 266 C HN 0.350 nan 8.230 nan 0.000 0.531 267 V N 2.175 122.104 119.914 0.024 0.000 2.568 267 V HA -0.061 4.060 4.120 0.003 0.000 0.253 267 V C 2.852 178.936 176.094 -0.018 0.000 1.072 267 V CA 2.299 64.616 62.300 0.029 0.000 1.084 267 V CB -1.363 30.505 31.823 0.074 0.000 0.676 267 V HN 0.737 nan 8.190 nan 0.000 0.469 268 G N -0.910 107.868 108.800 -0.037 0.000 2.744 268 G HA2 -0.123 3.839 3.960 0.003 0.000 0.211 268 G HA3 -0.123 3.839 3.960 0.003 0.000 0.211 268 G C 0.950 175.782 174.900 -0.114 0.000 1.143 268 G CA 0.447 45.484 45.100 -0.104 0.000 0.788 268 G HN 0.516 nan 8.290 nan 0.000 0.534 269 D N -0.115 120.242 120.400 -0.073 0.000 2.349 269 D HA 0.193 4.834 4.640 0.003 0.000 0.214 269 D C 1.273 177.527 176.300 -0.078 0.000 1.063 269 D CA 0.065 54.025 54.000 -0.068 0.000 0.847 269 D CB 0.777 41.556 40.800 -0.035 0.000 0.933 269 D HN 0.281 nan 8.370 nan 0.000 0.513 270 L N -0.216 120.952 121.223 -0.092 0.000 2.585 270 L HA 0.572 4.913 4.340 0.003 0.000 0.260 270 L C 0.908 177.679 176.870 -0.165 0.000 1.085 270 L CA -0.936 53.851 54.840 -0.089 0.000 0.913 270 L CB 0.493 42.525 42.059 -0.044 0.000 1.638 270 L HN -0.356 nan 8.230 nan 0.000 0.531 271 K N 1.396 121.713 120.400 -0.138 0.000 2.682 271 K HA 0.426 4.747 4.320 0.003 0.000 0.189 271 K C -2.737 173.794 176.600 -0.115 0.000 1.062 271 K CA -1.640 54.544 56.287 -0.172 0.000 0.997 271 K CB -0.316 32.131 32.500 -0.088 0.000 1.405 271 K HN 0.299 nan 8.250 nan 0.000 0.588 272 P HA 0.111 nan 4.420 nan 0.000 0.271 272 P C 0.588 177.860 177.300 -0.047 0.000 1.216 272 P CA 0.015 63.082 63.100 -0.054 0.000 0.771 272 P CB 1.565 33.323 31.700 0.097 0.000 0.864 273 V N -0.114 119.664 119.914 -0.228 0.000 3.432 273 V HA 0.660 4.782 4.120 0.003 0.000 0.298 273 V C 0.426 176.272 176.094 -0.415 0.000 1.464 273 V CA 0.299 62.432 62.300 -0.279 0.000 1.046 273 V CB 0.104 31.599 31.823 -0.546 0.000 0.887 273 V HN 0.738 nan 8.190 nan 0.000 0.441 274 G N 0.546 108.915 108.800 -0.718 0.000 2.411 274 G HA2 0.603 4.565 3.960 0.003 0.000 0.295 274 G HA3 0.603 4.565 3.960 0.003 0.000 0.295 274 G C -1.634 172.454 174.900 -1.353 0.000 1.542 274 G CA -0.349 44.152 45.100 -0.998 0.000 0.814 274 G HN 0.506 nan 8.290 nan 0.000 0.557 275 F N -0.316 119.213 119.950 -0.703 0.000 2.713 275 F HA 0.818 5.346 4.527 0.003 0.000 0.311 275 F C -0.975 174.697 175.800 -0.214 0.000 1.141 275 F CA -1.448 56.179 58.000 -0.622 0.000 0.939 275 F CB 2.003 40.836 39.000 -0.279 0.000 1.325 275 F HN 0.738 nan 8.300 nan 0.000 0.453 276 D N -1.134 119.353 120.400 0.145 0.000 2.602 276 D HA 0.678 5.319 4.640 0.003 0.000 0.236 276 D C -1.899 174.476 176.300 0.125 0.000 1.209 276 D CA -0.810 53.315 54.000 0.207 0.000 0.831 276 D CB 2.209 43.209 40.800 0.334 0.000 1.478 276 D HN 0.469 nan 8.370 nan 0.000 0.438 277 V N 1.107 121.061 119.914 0.067 0.000 2.462 277 V HA 0.494 4.616 4.120 0.003 0.000 0.288 277 V C -0.727 175.371 176.094 0.007 0.000 1.020 277 V CA -0.534 61.781 62.300 0.026 0.000 0.857 277 V CB 0.899 32.729 31.823 0.013 0.000 1.013 277 V HN 0.585 nan 8.190 nan 0.000 0.431 278 M N 2.227 121.800 119.600 -0.045 0.000 2.761 278 M HA 0.692 5.174 4.480 0.003 0.000 0.305 278 M C 0.566 176.850 176.300 -0.026 0.000 1.235 278 M CA -0.550 54.713 55.300 -0.061 0.000 0.850 278 M CB 1.341 33.816 32.600 -0.208 0.000 1.744 278 M HN 0.615 nan 8.290 nan 0.000 0.480 279 E N -1.281 118.939 120.200 0.033 0.000 3.763 279 E HA -0.109 4.243 4.350 0.003 0.000 0.319 279 E C -0.795 175.861 176.600 0.092 0.000 0.804 279 E CA 0.239 56.690 56.400 0.085 0.000 1.196 279 E CB -2.104 27.664 29.700 0.114 0.000 1.607 279 E HN 0.516 nan 8.360 nan 0.000 0.431 280 V N 1.745 121.709 119.914 0.084 0.000 2.479 280 V HA 0.135 4.257 4.120 0.003 0.000 0.281 280 V C 0.848 177.017 176.094 0.126 0.000 1.031 280 V CA 0.763 63.125 62.300 0.103 0.000 1.038 280 V CB 1.406 33.287 31.823 0.097 0.000 0.981 280 V HN 0.211 nan 8.190 nan 0.000 0.478 281 S N 7.457 123.251 115.700 0.157 0.000 2.622 281 S HA 0.447 4.919 4.470 0.003 0.000 0.283 281 S C -1.384 173.354 174.600 0.229 0.000 1.197 281 S CA -1.410 56.918 58.200 0.214 0.000 1.146 281 S CB 1.359 64.716 63.200 0.262 0.000 1.007 281 S HN 0.598 nan 8.310 nan 0.000 0.478 282 P HA -0.051 nan 4.420 nan 0.000 0.222 282 P C 1.452 178.773 177.300 0.035 0.000 1.147 282 P CA 0.226 63.386 63.100 0.099 0.000 0.790 282 P CB 0.114 31.858 31.700 0.073 0.000 0.780 283 L N -1.424 119.794 121.223 -0.009 0.000 2.261 283 L HA -0.113 4.228 4.340 0.003 0.000 0.216 283 L C 1.665 178.342 176.870 -0.322 0.000 1.114 283 L CA 1.706 56.421 54.840 -0.208 0.000 0.777 283 L CB -1.481 40.384 42.059 -0.323 0.000 0.910 283 L HN -0.040 nan 8.230 nan 0.000 0.440 284 Y N -1.841 118.470 120.300 0.018 0.000 2.457 284 Y HA 0.167 4.719 4.550 0.003 0.000 0.263 284 Y C 1.015 176.930 175.900 0.025 0.000 1.164 284 Y CA -0.752 57.363 58.100 0.026 0.000 1.274 284 Y CB -0.063 38.425 38.460 0.046 0.000 1.097 284 Y HN 0.090 nan 8.280 nan 0.000 0.523 285 D N 0.026 120.493 120.400 0.112 0.000 2.383 285 D HA 0.316 4.957 4.640 0.003 0.000 0.248 285 D C -0.247 176.079 176.300 0.043 0.000 1.170 285 D CA 0.278 54.329 54.000 0.084 0.000 0.977 285 D CB 0.638 41.480 40.800 0.070 0.000 1.120 285 D HN 0.368 nan 8.370 nan 0.000 0.481 286 H N -1.680 117.410 119.070 0.034 0.000 2.759 286 H HA 0.554 5.111 4.556 0.003 0.000 0.354 286 H C 0.976 176.308 175.328 0.007 0.000 1.074 286 H CA -0.527 55.529 56.048 0.012 0.000 1.226 286 H CB 1.215 30.982 29.762 0.010 0.000 1.648 286 H HN 0.758 nan 8.280 nan 0.000 0.529 287 G N 0.367 109.166 108.800 -0.002 0.000 2.233 287 G HA2 0.088 4.050 3.960 0.003 0.000 0.270 287 G HA3 0.088 4.050 3.960 0.003 0.000 0.270 287 G C 2.078 176.982 174.900 0.006 0.000 1.011 287 G CA 1.712 46.810 45.100 -0.002 0.000 0.762 287 G HN 2.639 nan 8.290 nan 0.000 0.511 288 G N -0.460 108.347 108.800 0.012 0.000 2.180 288 G HA2 -0.317 3.645 3.960 0.003 0.000 0.263 288 G HA3 -0.317 3.645 3.960 0.003 0.000 0.263 288 G C 1.341 176.263 174.900 0.036 0.000 0.989 288 G CA 1.345 46.460 45.100 0.024 0.000 0.692 288 G HN 2.056 nan 8.290 nan 0.000 0.526 289 I N -2.792 117.800 120.570 0.037 0.000 2.454 289 I HA -0.035 4.136 4.170 0.003 0.000 0.254 289 I C 2.234 178.392 176.117 0.069 0.000 1.156 289 I CA 2.020 63.349 61.300 0.048 0.000 1.433 289 I CB -0.707 37.317 38.000 0.041 0.000 1.082 289 I HN 0.040 nan 8.210 nan 0.000 0.432 290 T N 0.581 115.179 114.554 0.073 0.000 2.812 290 T HA -0.078 4.274 4.350 0.003 0.000 0.264 290 T C 2.094 176.845 174.700 0.085 0.000 1.042 290 T CA 1.797 63.949 62.100 0.088 0.000 1.140 290 T CB -0.201 68.724 68.868 0.095 0.000 0.870 290 T HN 0.406 nan 8.240 nan 0.000 0.445 291 S N 0.938 116.685 115.700 0.079 0.000 2.402 291 S HA 0.080 4.551 4.470 0.003 0.000 0.229 291 S C 2.021 176.669 174.600 0.080 0.000 1.021 291 S CA 0.630 58.882 58.200 0.086 0.000 0.974 291 S CB -0.353 62.895 63.200 0.079 0.000 0.800 291 S HN 0.403 nan 8.310 nan 0.000 0.484 292 I N 0.943 121.549 120.570 0.060 0.000 2.252 292 I HA -0.162 4.009 4.170 0.003 0.000 0.245 292 I C 2.276 178.426 176.117 0.054 0.000 1.102 292 I CA 0.763 62.089 61.300 0.044 0.000 1.385 292 I CB -0.288 37.731 38.000 0.032 0.000 1.064 292 I HN 0.255 nan 8.210 nan 0.000 0.414 293 L N 1.350 122.613 121.223 0.068 0.000 2.017 293 L HA -0.146 4.196 4.340 0.003 0.000 0.208 293 L C 2.598 179.510 176.870 0.071 0.000 1.073 293 L CA 2.149 57.030 54.840 0.068 0.000 0.745 293 L CB -0.812 41.297 42.059 0.083 0.000 0.894 293 L HN 0.181 nan 8.230 nan 0.000 0.432 294 A N -1.368 121.503 122.820 0.087 0.000 1.917 294 A HA -0.255 4.067 4.320 0.003 0.000 0.219 294 A C 2.283 179.960 177.584 0.155 0.000 1.182 294 A CA 2.541 54.639 52.037 0.102 0.000 0.633 294 A CB -1.358 17.707 19.000 0.109 0.000 0.819 294 A HN 0.547 nan 8.150 nan 0.000 0.448 295 T N -0.635 114.024 114.554 0.175 0.000 2.708 295 T HA -0.150 4.201 4.350 0.003 0.000 0.266 295 T C 1.926 176.716 174.700 0.151 0.000 1.037 295 T CA 1.788 64.021 62.100 0.222 0.000 1.146 295 T CB -0.251 68.641 68.868 0.040 0.000 0.865 295 T HN 0.645 nan 8.240 nan 0.000 0.435 296 E N 0.957 121.201 120.200 0.072 0.000 2.110 296 E HA -0.054 4.298 4.350 0.003 0.000 0.193 296 E C 1.988 178.615 176.600 0.046 0.000 0.988 296 E CA 0.985 57.409 56.400 0.041 0.000 0.804 296 E CB -0.543 29.168 29.700 0.019 0.000 0.745 296 E HN 0.534 nan 8.360 nan 0.000 0.458 297 I N -0.004 120.594 120.570 0.048 0.000 2.163 297 I HA -0.223 3.949 4.170 0.003 0.000 0.243 297 I C 2.363 178.484 176.117 0.007 0.000 1.085 297 I CA 1.331 62.641 61.300 0.017 0.000 1.347 297 I CB -0.650 37.358 38.000 0.013 0.000 1.044 297 I HN 0.294 nan 8.210 nan 0.000 0.408 298 G N 0.386 109.236 108.800 0.083 0.000 2.446 298 G HA2 -0.272 3.690 3.960 0.003 0.000 0.217 298 G HA3 -0.272 3.690 3.960 0.003 0.000 0.217 298 G C 1.852 176.824 174.900 0.121 0.000 1.168 298 G CA 0.885 46.041 45.100 0.093 0.000 0.771 298 G HN 0.505 nan 8.290 nan 0.000 0.551 299 A N 0.703 123.631 122.820 0.180 0.000 1.902 299 A HA -0.039 4.283 4.320 0.003 0.000 0.217 299 A C 2.193 179.813 177.584 0.059 0.000 1.181 299 A CA 2.262 54.370 52.037 0.118 0.000 0.623 299 A CB -0.435 18.592 19.000 0.045 0.000 0.818 299 A HN 0.403 nan 8.150 nan 0.000 0.443 300 E N 0.173 120.390 120.200 0.028 0.000 2.077 300 E HA -0.116 4.235 4.350 0.003 0.000 0.193 300 E C 1.835 178.438 176.600 0.005 0.000 0.989 300 E CA 1.183 57.607 56.400 0.041 0.000 0.800 300 E CB -0.404 29.303 29.700 0.012 0.000 0.746 300 E HN 0.600 nan 8.360 nan 0.000 0.452 301 L N -0.100 121.030 121.223 -0.155 0.000 2.046 301 L HA -0.185 4.156 4.340 0.003 0.000 0.208 301 L C 2.499 179.164 176.870 -0.343 0.000 1.077 301 L CA 1.002 55.575 54.840 -0.446 0.000 0.747 301 L CB -0.454 41.026 42.059 -0.965 0.000 0.896 301 L HN 0.222 nan 8.230 nan 0.000 0.432 302 L N -1.611 119.526 121.223 -0.144 0.000 2.017 302 L HA -0.270 4.072 4.340 0.003 0.000 0.208 302 L C 2.655 179.631 176.870 0.176 0.000 1.073 302 L CA 1.378 56.277 54.840 0.098 0.000 0.745 302 L CB -0.744 41.440 42.059 0.208 0.000 0.894 302 L HN 0.210 nan 8.230 nan 0.000 0.432 303 Y N 0.877 121.197 120.300 0.034 0.000 2.165 303 Y HA -0.278 4.274 4.550 0.003 0.000 0.286 303 Y C 2.757 178.701 175.900 0.073 0.000 1.155 303 Y CA 1.548 59.667 58.100 0.030 0.000 1.164 303 Y CB -0.172 38.271 38.460 -0.028 0.000 0.978 303 Y HN 0.164 nan 8.280 nan 0.000 0.513 304 Q N -0.902 118.854 119.800 -0.073 0.000 2.167 304 Q HA -0.234 4.108 4.340 0.003 0.000 0.202 304 Q C 2.123 178.096 176.000 -0.045 0.000 0.970 304 Q CA 1.751 57.482 55.803 -0.121 0.000 0.855 304 Q CB -1.023 27.725 28.738 0.016 0.000 0.911 304 Q HN 0.731 nan 8.270 nan 0.000 0.438 305 Y N 1.279 121.605 120.300 0.045 0.000 2.165 305 Y HA -0.244 4.307 4.550 0.003 0.000 0.286 305 Y C 2.250 178.201 175.900 0.085 0.000 1.155 305 Y CA 1.697 59.913 58.100 0.193 0.000 1.164 305 Y CB -0.296 38.423 38.460 0.433 0.000 0.978 305 Y HN 0.111 nan 8.280 nan 0.000 0.513 306 A N 0.442 123.368 122.820 0.176 0.000 1.877 306 A HA -0.224 4.098 4.320 0.003 0.000 0.216 306 A C 2.354 179.846 177.584 -0.153 0.000 1.186 306 A CA 1.888 53.957 52.037 0.053 0.000 0.620 306 A CB -0.856 18.153 19.000 0.015 0.000 0.822 306 A HN 0.545 nan 8.150 nan 0.000 0.443 307 R N -0.434 119.851 120.500 -0.358 0.000 2.081 307 R HA -0.104 4.238 4.340 0.003 0.000 0.235 307 R C 2.243 178.394 176.300 -0.248 0.000 1.131 307 R CA 1.511 57.413 56.100 -0.329 0.000 0.960 307 R CB -0.398 29.648 30.300 -0.424 0.000 0.856 307 R HN 0.442 nan 8.270 nan 0.000 0.436 308 A N 0.596 123.221 122.820 -0.325 0.000 1.969 308 A HA -0.066 4.256 4.320 0.003 0.000 0.218 308 A C 0.601 177.862 177.584 -0.538 0.000 1.169 308 A CA 0.977 52.739 52.037 -0.458 0.000 0.635 308 A CB -0.330 18.288 19.000 -0.636 0.000 0.810 308 A HN 0.339 nan 8.150 nan 0.000 0.445 309 H N 0.000 118.911 119.070 -0.265 0.000 2.539 309 H HA 0.000 4.558 4.556 0.003 0.000 0.296 309 H CA 0.000 55.909 56.048 -0.232 0.000 1.023 309 H CB 0.000 29.532 29.762 -0.383 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496