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 3msj_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AXXXXXXXXX XXSVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEXXXXXQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.916 174.900 0.027 0.000 0.946 -3 G CA 0.000 45.104 45.100 0.007 0.000 0.502 -2 S N -1.261 114.330 115.700 -0.182 0.000 2.651 -2 S HA 0.780 5.250 4.470 0.000 0.000 0.291 -2 S C -1.321 173.038 174.600 -0.402 0.000 1.141 -2 S CA -0.485 57.661 58.200 -0.089 0.000 1.027 -2 S CB 0.698 63.866 63.200 -0.052 0.000 1.043 -2 S HN 0.453 nan 8.310 nan 0.000 0.530 -1 F N 2.559 122.547 119.950 0.064 0.000 2.566 -1 F HA 0.205 4.732 4.527 0.000 0.000 0.352 -1 F C 1.091 176.930 175.800 0.064 0.000 1.534 -1 F CA -0.661 57.383 58.000 0.072 0.000 1.097 -1 F CB 0.368 39.428 39.000 0.099 0.000 1.488 -1 F HN 0.443 nan 8.300 nan 0.000 0.562 0 V N -1.810 118.181 119.914 0.129 0.000 2.720 0 V HA -0.180 3.940 4.120 0.000 0.000 0.256 0 V C 2.040 178.206 176.094 0.121 0.000 1.082 0 V CA 2.128 64.490 62.300 0.103 0.000 1.101 0 V CB -0.305 31.549 31.823 0.051 0.000 0.693 0 V HN 0.537 nan 8.190 nan 0.000 0.479 1 E N 0.906 121.188 120.200 0.137 0.000 2.285 1 E HA -0.122 4.228 4.350 0.000 0.000 0.194 1 E C 1.921 178.643 176.600 0.204 0.000 0.997 1 E CA 1.421 57.914 56.400 0.155 0.000 0.845 1 E CB -0.406 29.360 29.700 0.109 0.000 0.782 1 E HN 0.670 nan 8.360 nan 0.000 0.491 2 M N 0.842 120.564 119.600 0.203 0.000 2.516 2 M HA 0.137 4.617 4.480 0.000 0.000 0.259 2 M C 0.592 176.977 176.300 0.141 0.000 1.146 2 M CA 0.009 55.421 55.300 0.186 0.000 1.122 2 M CB 0.660 33.378 32.600 0.197 0.000 1.341 2 M HN -0.212 nan 8.290 nan 0.000 0.478 3 V N 3.134 123.129 119.914 0.136 0.000 2.599 3 V HA -0.094 4.026 4.120 0.000 0.000 0.300 3 V C 0.574 176.700 176.094 0.053 0.000 1.034 3 V CA 0.877 63.229 62.300 0.087 0.000 1.115 3 V CB 0.174 32.042 31.823 0.076 0.000 0.934 3 V HN 0.579 nan 8.190 nan 0.000 0.485 4 D N 3.315 123.731 120.400 0.027 0.000 3.051 4 D HA -0.163 4.477 4.640 0.000 0.000 0.218 4 D C 0.872 177.151 176.300 -0.034 0.000 1.129 4 D CA 1.076 55.074 54.000 -0.003 0.000 0.868 4 D CB -1.039 39.756 40.800 -0.008 0.000 1.100 4 D HN 0.875 nan 8.370 nan 0.000 0.429 5 N N 0.063 118.755 118.700 -0.014 0.000 2.336 5 N HA 0.056 4.796 4.740 0.000 0.000 0.189 5 N C 0.483 175.972 175.510 -0.035 0.000 1.113 5 N CA 0.114 53.143 53.050 -0.034 0.000 0.858 5 N CB -0.043 38.476 38.487 0.054 0.000 0.970 5 N HN 0.380 nan 8.380 nan 0.000 0.471 6 L N 0.185 121.385 121.223 -0.038 0.000 2.325 6 L HA 0.582 4.922 4.340 0.000 0.000 0.278 6 L C 0.311 177.103 176.870 -0.130 0.000 1.023 6 L CA -0.850 53.954 54.840 -0.059 0.000 0.811 6 L CB 1.547 43.612 42.059 0.010 0.000 1.249 6 L HN -0.075 nan 8.230 nan 0.000 0.431 7 R N 0.825 121.073 120.500 -0.420 0.000 2.855 7 R HA 0.881 5.221 4.340 0.000 0.000 0.266 7 R C -0.593 175.176 176.300 -0.885 0.000 1.034 7 R CA -0.806 54.952 56.100 -0.570 0.000 0.944 7 R CB 2.285 32.246 30.300 -0.566 0.000 1.219 7 R HN 0.847 nan 8.270 nan 0.000 0.474 8 G N 0.420 108.895 108.800 -0.542 0.000 2.441 8 G HA2 0.322 4.282 3.960 0.000 0.000 0.294 8 G HA3 0.322 4.282 3.960 0.000 0.000 0.294 8 G C -1.664 173.154 174.900 -0.138 0.000 1.393 8 G CA -0.626 44.284 45.100 -0.317 0.000 0.796 8 G HN 0.143 nan 8.290 nan 0.000 0.494 9 K N 0.539 120.916 120.400 -0.039 0.000 2.207 9 K HA 0.569 4.889 4.320 0.000 0.000 0.255 9 K C 0.096 176.643 176.600 -0.089 0.000 0.941 9 K CA -0.639 55.621 56.287 -0.045 0.000 0.825 9 K CB 1.935 34.439 32.500 0.007 0.000 1.119 9 K HN 0.493 nan 8.250 nan 0.000 0.430 10 S N 0.628 116.280 115.700 -0.081 0.000 2.596 10 S HA 0.132 4.603 4.470 0.000 0.000 0.298 10 S C 1.207 175.792 174.600 -0.026 0.000 1.255 10 S CA 1.564 59.727 58.200 -0.062 0.000 1.083 10 S CB -0.543 62.642 63.200 -0.025 0.000 0.837 10 S HN 0.840 nan 8.310 nan 0.000 0.499 11 G N 4.148 112.940 108.800 -0.014 0.000 2.184 11 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 11 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 11 G C 0.343 175.267 174.900 0.040 0.000 0.975 11 G CA 0.674 45.786 45.100 0.021 0.000 0.642 11 G HN 0.749 nan 8.290 nan 0.000 0.536 12 Q N -0.307 119.518 119.800 0.043 0.000 2.139 12 Q HA 0.474 4.814 4.340 0.000 0.000 0.219 12 Q C 1.018 177.160 176.000 0.237 0.000 0.805 12 Q CA 0.107 55.994 55.803 0.139 0.000 1.024 12 Q CB 1.482 30.286 28.738 0.110 0.000 1.163 12 Q HN 1.689 nan 8.270 nan 0.000 0.485 13 G N 0.938 109.785 108.800 0.077 0.000 2.730 13 G HA2 -0.258 3.702 3.960 0.000 0.000 0.686 13 G HA3 -0.258 3.702 3.960 0.000 0.000 0.686 13 G C -1.216 173.661 174.900 -0.037 0.000 1.343 13 G CA -0.930 44.202 45.100 0.053 0.000 0.826 13 G HN 0.175 nan 8.290 nan 0.000 0.582 14 Y N 0.228 120.509 120.300 -0.032 0.000 2.342 14 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 14 Y C 0.794 176.646 175.900 -0.080 0.000 1.067 14 Y CA -0.108 57.933 58.100 -0.098 0.000 1.128 14 Y CB 1.509 39.903 38.460 -0.110 0.000 1.200 14 Y HN 0.764 nan 8.280 nan 0.000 0.464 15 Y N 0.231 120.587 120.300 0.095 0.000 2.562 15 Y HA 0.825 5.375 4.550 0.000 0.000 0.343 15 Y C -1.435 174.488 175.900 0.039 0.000 1.025 15 Y CA -1.783 56.332 58.100 0.026 0.000 1.082 15 Y CB 0.880 39.396 38.460 0.093 0.000 1.264 15 Y HN 0.416 nan 8.280 nan 0.000 0.478 16 V N 2.316 122.358 119.914 0.214 0.000 2.864 16 V HA 0.478 4.599 4.120 0.000 0.000 0.314 16 V C -0.891 175.310 176.094 0.178 0.000 1.073 16 V CA -0.840 61.540 62.300 0.133 0.000 0.956 16 V CB 1.764 33.599 31.823 0.020 0.000 1.023 16 V HN 0.956 nan 8.190 nan 0.000 0.435 17 E N 6.561 126.858 120.200 0.161 0.000 2.316 17 E HA 0.367 4.717 4.350 0.000 0.000 0.275 17 E C -0.975 175.676 176.600 0.085 0.000 1.029 17 E CA -0.140 56.346 56.400 0.144 0.000 0.871 17 E CB 1.099 30.904 29.700 0.175 0.000 1.022 17 E HN 0.659 nan 8.360 nan 0.000 0.418 18 M N 1.821 121.456 119.600 0.058 0.000 2.550 18 M HA 0.332 4.813 4.480 0.000 0.000 0.292 18 M C -0.599 175.725 176.300 0.039 0.000 1.221 18 M CA -0.875 54.434 55.300 0.015 0.000 0.873 18 M CB 2.812 35.382 32.600 -0.050 0.000 1.727 18 M HN 0.645 nan 8.290 nan 0.000 0.459 19 T N -0.019 114.556 114.554 0.034 0.000 2.855 19 T HA 0.810 5.160 4.350 0.000 0.000 0.281 19 T C -0.478 174.245 174.700 0.039 0.000 1.007 19 T CA -0.755 61.368 62.100 0.038 0.000 1.009 19 T CB 1.437 70.330 68.868 0.042 0.000 0.983 19 T HN 0.643 nan 8.240 nan 0.000 0.455 20 V N -0.727 119.190 119.914 0.006 0.000 2.823 20 V HA 1.004 5.125 4.120 0.000 0.000 0.312 20 V C 0.459 176.585 176.094 0.053 0.000 1.072 20 V CA 0.020 62.301 62.300 -0.031 0.000 0.937 20 V CB 0.638 32.258 31.823 -0.338 0.000 1.013 20 V HN 1.948 nan 8.190 nan 0.000 0.430 21 G N 2.480 111.354 108.800 0.124 0.000 2.746 21 G HA2 0.099 4.059 3.960 0.000 0.000 0.685 21 G HA3 0.099 4.059 3.960 0.000 0.000 0.685 21 G C -0.433 174.548 174.900 0.136 0.000 1.350 21 G CA -0.284 44.936 45.100 0.199 0.000 0.837 21 G HN 1.672 nan 8.290 nan 0.000 0.564 22 S N 2.825 118.605 115.700 0.132 0.000 2.707 22 S HA 0.696 5.166 4.470 0.000 0.000 0.312 22 S C -2.027 172.621 174.600 0.081 0.000 1.116 22 S CA -0.674 57.582 58.200 0.093 0.000 1.078 22 S CB 2.475 65.726 63.200 0.086 0.000 0.997 22 S HN 0.769 nan 8.310 nan 0.000 0.477 23 P HA 0.255 nan 4.420 nan 0.000 0.272 23 P C -2.859 174.480 177.300 0.065 0.000 1.240 23 P CA -1.635 61.498 63.100 0.054 0.000 0.791 23 P CB -0.683 31.040 31.700 0.039 0.000 0.978 24 P HA 0.100 nan 4.420 nan 0.000 0.267 24 P C -0.626 176.706 177.300 0.053 0.000 1.209 24 P CA 0.435 63.570 63.100 0.057 0.000 0.763 24 P CB 0.335 32.062 31.700 0.045 0.000 0.816 25 Q N 1.550 121.387 119.800 0.062 0.000 2.314 25 Q HA 0.302 4.643 4.340 0.000 0.000 0.259 25 Q C -0.086 175.935 176.000 0.036 0.000 0.951 25 Q CA -0.460 55.375 55.803 0.053 0.000 0.909 25 Q CB 0.972 29.767 28.738 0.095 0.000 1.236 25 Q HN 0.352 nan 8.270 nan 0.000 0.444 26 T N 3.845 118.417 114.554 0.030 0.000 2.851 26 T HA 0.446 4.797 4.350 0.000 0.000 0.298 26 T C -0.153 174.563 174.700 0.027 0.000 0.977 26 T CA -0.066 62.055 62.100 0.034 0.000 1.126 26 T CB 0.235 69.126 68.868 0.039 0.000 0.916 26 T HN 0.334 nan 8.240 nan 0.000 0.529 27 L N 3.111 124.355 121.223 0.036 0.000 2.424 27 L HA 0.474 4.815 4.340 0.000 0.000 0.258 27 L C -0.135 176.764 176.870 0.048 0.000 0.995 27 L CA -1.056 53.803 54.840 0.033 0.000 0.821 27 L CB 2.212 44.292 42.059 0.035 0.000 1.383 27 L HN 0.541 nan 8.230 nan 0.000 0.410 28 N N 2.043 120.755 118.700 0.019 0.000 2.422 28 N HA 0.547 5.287 4.740 0.000 0.000 0.266 28 N C -1.241 174.332 175.510 0.104 0.000 1.007 28 N CA -0.563 52.494 53.050 0.010 0.000 0.941 28 N CB 1.362 39.647 38.487 -0.337 0.000 1.115 28 N HN 0.241 nan 8.380 nan 0.000 0.492 29 I N 3.074 123.733 120.570 0.150 0.000 2.418 29 I HA 0.202 4.372 4.170 0.000 0.000 0.287 29 I C -0.134 175.986 176.117 0.005 0.000 1.008 29 I CA -0.836 60.523 61.300 0.099 0.000 1.104 29 I CB 1.404 39.451 38.000 0.079 0.000 1.264 29 I HN 0.436 nan 8.210 nan 0.000 0.438 30 L N 7.753 128.826 121.223 -0.250 0.000 2.559 30 L HA 0.081 4.421 4.340 0.000 0.000 0.274 30 L C -0.153 176.552 176.870 -0.275 0.000 1.205 30 L CA 0.482 55.036 54.840 -0.477 0.000 0.907 30 L CB 0.568 41.943 42.059 -1.140 0.000 1.153 30 L HN 0.339 nan 8.230 nan 0.000 0.490 31 V N 5.246 125.048 119.914 -0.186 0.000 2.389 31 V HA 0.233 4.353 4.120 0.000 0.000 0.264 31 V C -0.260 175.720 176.094 -0.190 0.000 1.049 31 V CA -0.254 61.932 62.300 -0.191 0.000 0.932 31 V CB 0.804 32.533 31.823 -0.157 0.000 1.011 31 V HN 0.778 nan 8.190 nan 0.000 0.475 32 D N 3.359 123.638 120.400 -0.202 0.000 2.389 32 D HA 0.198 4.839 4.640 0.000 0.000 0.256 32 D C 1.106 177.337 176.300 -0.114 0.000 1.239 32 D CA -0.210 53.704 54.000 -0.143 0.000 0.925 32 D CB 1.738 42.458 40.800 -0.134 0.000 1.145 32 D HN 0.573 nan 8.370 nan 0.000 0.542 33 T N -0.147 114.344 114.554 -0.104 0.000 3.160 33 T HA 0.129 4.479 4.350 0.000 0.000 0.257 33 T C 1.444 176.254 174.700 0.184 0.000 1.147 33 T CA 0.389 62.489 62.100 -0.001 0.000 1.064 33 T CB 0.118 68.873 68.868 -0.187 0.000 0.949 33 T HN 0.289 nan 8.240 nan 0.000 0.526 34 G N 0.711 109.581 108.800 0.117 0.000 3.233 34 G HA2 0.442 4.402 3.960 0.000 0.000 0.234 34 G HA3 0.442 4.402 3.960 0.000 0.000 0.234 34 G C 0.264 175.267 174.900 0.171 0.000 1.137 34 G CA 0.102 45.319 45.100 0.196 0.000 0.763 34 G HN 0.777 nan 8.290 nan 0.000 0.549 35 S N -1.993 113.745 115.700 0.062 0.000 2.671 35 S HA 0.655 5.125 4.470 0.000 0.000 0.277 35 S C -0.094 174.505 174.600 -0.002 0.000 1.165 35 S CA -0.297 57.917 58.200 0.025 0.000 0.822 35 S CB 1.838 65.077 63.200 0.065 0.000 1.150 35 S HN -0.081 nan 8.310 nan 0.000 0.479 36 S N 0.220 115.934 115.700 0.023 0.000 2.847 36 S HA 0.377 4.847 4.470 0.000 0.000 0.254 36 S C -0.523 174.144 174.600 0.111 0.000 1.039 36 S CA -0.428 57.793 58.200 0.036 0.000 1.113 36 S CB -0.306 62.897 63.200 0.004 0.000 1.092 36 S HN 0.699 nan 8.310 nan 0.000 0.620 37 N N 1.154 119.950 118.700 0.159 0.000 2.443 37 N HA 0.442 5.182 4.740 0.000 0.000 0.295 37 N C -1.274 174.372 175.510 0.227 0.000 1.076 37 N CA -0.428 52.757 53.050 0.225 0.000 0.919 37 N CB 0.998 39.690 38.487 0.342 0.000 1.176 37 N HN 0.264 nan 8.380 nan 0.000 0.487 38 F N 2.065 122.043 119.950 0.046 0.000 2.375 38 F HA 0.614 5.141 4.527 0.000 0.000 0.362 38 F C -0.432 175.327 175.800 -0.068 0.000 1.129 38 F CA -0.702 57.278 58.000 -0.032 0.000 1.154 38 F CB 0.249 39.252 39.000 0.005 0.000 1.205 38 F HN 0.435 nan 8.300 nan 0.000 0.513 39 A N 6.278 128.911 122.820 -0.313 0.000 2.374 39 A HA 0.713 5.033 4.320 0.000 0.000 0.305 39 A C -1.393 175.930 177.584 -0.434 0.000 1.053 39 A CA -0.573 51.136 52.037 -0.546 0.000 0.726 39 A CB 1.556 19.912 19.000 -1.073 0.000 1.229 39 A HN 0.835 nan 8.150 nan 0.000 0.431 40 V N 0.042 119.752 119.914 -0.340 0.000 2.789 40 V HA 0.903 5.023 4.120 0.000 0.000 0.311 40 V C 0.457 176.609 176.094 0.097 0.000 1.073 40 V CA -0.286 61.954 62.300 -0.099 0.000 0.921 40 V CB 1.188 32.875 31.823 -0.226 0.000 1.009 40 V HN 1.659 nan 8.190 nan 0.000 0.426 41 G N 2.200 111.155 108.800 0.258 0.000 2.178 41 G HA2 0.463 4.423 3.960 0.000 0.000 0.244 41 G HA3 0.463 4.423 3.960 0.000 0.000 0.244 41 G C 0.560 175.562 174.900 0.169 0.000 1.213 41 G CA 0.283 45.493 45.100 0.183 0.000 0.912 41 G HN 2.002 nan 8.290 nan 0.000 0.474 42 A N 1.566 124.435 122.820 0.082 0.000 2.624 42 A HA 0.800 5.120 4.320 0.000 0.000 0.287 42 A C 0.657 178.117 177.584 -0.206 0.000 1.087 42 A CA 0.801 52.886 52.037 0.080 0.000 0.964 42 A CB 0.129 19.159 19.000 0.050 0.000 1.231 42 A HN 2.061 nan 8.150 nan 0.000 0.551 43 A N -0.233 122.186 122.820 -0.667 0.000 2.597 43 A HA 0.722 5.042 4.320 0.000 0.000 0.292 43 A C -3.385 173.526 177.584 -1.120 0.000 1.057 43 A CA -1.191 50.250 52.037 -0.994 0.000 0.674 43 A CB 0.353 19.131 19.000 -0.369 0.000 1.278 43 A HN -0.003 nan 8.150 nan 0.000 0.416 44 P HA 0.310 nan 4.420 nan 0.000 0.267 44 P C -0.824 176.373 177.300 -0.171 0.000 1.200 44 P CA 0.533 63.415 63.100 -0.363 0.000 0.772 44 P CB 0.246 31.861 31.700 -0.142 0.000 0.855 45 H N 2.544 121.481 119.070 -0.222 0.000 3.038 45 H HA 0.201 4.757 4.556 0.000 0.000 0.362 45 H C -2.128 173.048 175.328 -0.254 0.000 1.167 45 H CA -1.837 54.083 56.048 -0.213 0.000 1.197 45 H CB 2.092 31.745 29.762 -0.182 0.000 1.840 45 H HN 0.128 nan 8.280 nan 0.000 0.540 46 P HA -0.127 nan 4.420 nan 0.000 0.216 46 P C 0.883 178.088 177.300 -0.159 0.000 1.154 46 P CA 1.619 64.443 63.100 -0.460 0.000 0.865 46 P CB -0.025 31.212 31.700 -0.771 0.000 0.789 47 F N -2.383 117.607 119.950 0.067 0.000 2.727 47 F HA 0.178 4.705 4.527 0.000 0.000 0.302 47 F C 1.004 176.630 175.800 -0.289 0.000 1.097 47 F CA -0.677 57.286 58.000 -0.063 0.000 1.330 47 F CB 0.088 39.130 39.000 0.069 0.000 1.084 47 F HN -0.197 nan 8.300 nan 0.000 0.578 48 L N 0.858 121.974 121.223 -0.178 0.000 2.289 48 L HA 0.261 4.601 4.340 0.000 0.000 0.285 48 L C 0.915 177.582 176.870 -0.339 0.000 1.049 48 L CA -0.409 54.236 54.840 -0.325 0.000 0.804 48 L CB 1.030 42.877 42.059 -0.354 0.000 1.195 48 L HN 0.161 nan 8.230 nan 0.000 0.428 49 H N 3.123 122.162 119.070 -0.051 0.000 2.750 49 H HA 0.193 4.749 4.556 0.000 0.000 0.263 49 H C -0.089 175.213 175.328 -0.043 0.000 0.964 49 H CA 0.135 56.166 56.048 -0.028 0.000 1.205 49 H CB 0.844 30.578 29.762 -0.046 0.000 1.454 49 H HN 0.554 nan 8.280 nan 0.000 0.503 50 R N -0.106 120.416 120.500 0.037 0.000 2.707 50 R HA 0.445 4.785 4.340 0.000 0.000 0.272 50 R C -1.683 174.621 176.300 0.006 0.000 1.011 50 R CA -0.965 55.101 56.100 -0.055 0.000 0.893 50 R CB 1.809 32.073 30.300 -0.060 0.000 1.233 50 R HN -0.036 nan 8.270 nan 0.000 0.464 51 Y N -1.431 118.851 120.300 -0.029 0.000 2.655 51 Y HA 0.486 5.037 4.550 0.000 0.000 0.336 51 Y C -1.434 174.507 175.900 0.069 0.000 1.154 51 Y CA -1.831 56.263 58.100 -0.011 0.000 1.055 51 Y CB 0.646 39.078 38.460 -0.047 0.000 1.295 51 Y HN 0.576 nan 8.280 nan 0.000 0.465 52 Y N 2.767 123.166 120.300 0.165 0.000 2.496 52 Y HA 0.281 4.831 4.550 0.000 0.000 0.334 52 Y C -0.492 175.465 175.900 0.096 0.000 1.080 52 Y CA -0.844 57.290 58.100 0.058 0.000 1.355 52 Y CB 0.684 39.147 38.460 0.005 0.000 1.193 52 Y HN 0.693 nan 8.280 nan 0.000 0.523 53 Q N 7.343 127.112 119.800 -0.051 0.000 2.563 53 Q HA 0.258 4.598 4.340 0.000 0.000 0.232 53 Q C 0.944 176.680 176.000 -0.439 0.000 1.106 53 Q CA -0.390 55.296 55.803 -0.195 0.000 0.913 53 Q CB 0.859 29.530 28.738 -0.111 0.000 1.175 53 Q HN 0.796 nan 8.270 nan 0.000 0.540 54 R N 1.058 121.076 120.500 -0.804 0.000 2.127 54 R HA -0.192 4.148 4.340 0.000 0.000 0.238 54 R C 2.149 178.121 176.300 -0.547 0.000 1.134 54 R CA 1.367 56.840 56.100 -1.044 0.000 0.975 54 R CB 0.096 29.486 30.300 -1.516 0.000 0.865 54 R HN 0.552 nan 8.270 nan 0.000 0.447 55 Q N 1.176 120.780 119.800 -0.326 0.000 2.364 55 Q HA -0.127 4.213 4.340 0.000 0.000 0.207 55 Q C 1.520 177.479 176.000 -0.070 0.000 0.970 55 Q CA 1.454 57.175 55.803 -0.137 0.000 0.888 55 Q CB -0.127 28.558 28.738 -0.089 0.000 0.951 55 Q HN 0.438 nan 8.270 nan 0.000 0.469 56 L N 0.869 122.042 121.223 -0.083 0.000 2.591 56 L HA 0.200 4.541 4.340 0.000 0.000 0.228 56 L C 0.963 177.845 176.870 0.020 0.000 1.133 56 L CA -0.066 54.759 54.840 -0.025 0.000 0.880 56 L CB 0.268 42.310 42.059 -0.028 0.000 1.033 56 L HN 0.013 nan 8.230 nan 0.000 0.450 57 S N -0.722 114.998 115.700 0.033 0.000 2.442 57 S HA 0.195 4.665 4.470 0.000 0.000 0.297 57 S C 1.181 175.868 174.600 0.145 0.000 1.131 57 S CA -0.433 57.838 58.200 0.118 0.000 1.092 57 S CB 1.374 64.700 63.200 0.209 0.000 0.998 57 S HN 0.286 nan 8.310 nan 0.000 0.478 58 S N 2.889 118.661 115.700 0.120 0.000 2.461 58 S HA -0.068 4.402 4.470 0.000 0.000 0.228 58 S C 1.410 176.081 174.600 0.118 0.000 1.005 58 S CA 0.986 59.249 58.200 0.104 0.000 0.942 58 S CB -0.686 62.558 63.200 0.073 0.000 0.776 58 S HN 0.845 nan 8.310 nan 0.000 0.514 59 T N -1.891 112.749 114.554 0.143 0.000 3.086 59 T HA 0.224 4.575 4.350 0.000 0.000 0.250 59 T C 0.177 174.979 174.700 0.170 0.000 1.074 59 T CA -0.576 61.601 62.100 0.128 0.000 0.988 59 T CB -0.719 68.219 68.868 0.116 0.000 0.988 59 T HN 0.435 nan 8.240 nan 0.000 0.530 60 Y N 3.315 123.673 120.300 0.097 0.000 2.442 60 Y HA 0.413 4.964 4.550 0.000 0.000 0.330 60 Y C 0.046 175.991 175.900 0.077 0.000 1.129 60 Y CA -1.245 56.922 58.100 0.112 0.000 1.365 60 Y CB 0.423 38.940 38.460 0.094 0.000 1.233 60 Y HN 0.035 nan 8.280 nan 0.000 0.529 61 R N 4.859 124.981 120.500 -0.630 0.000 2.480 61 R HA 0.181 4.522 4.340 0.000 0.000 0.306 61 R C -1.435 174.345 176.300 -0.867 0.000 0.958 61 R CA -1.084 54.643 56.100 -0.621 0.000 0.861 61 R CB 1.280 31.441 30.300 -0.233 0.000 1.171 61 R HN 0.652 nan 8.270 nan 0.000 0.445 62 D N 3.163 123.119 120.400 -0.741 0.000 2.317 62 D HA 0.064 4.704 4.640 0.000 0.000 0.252 62 D C 0.640 176.866 176.300 -0.123 0.000 1.174 62 D CA -0.130 53.670 54.000 -0.333 0.000 0.866 62 D CB 1.184 41.931 40.800 -0.087 0.000 1.127 62 D HN 0.472 nan 8.370 nan 0.000 0.467 63 L N 3.401 124.606 121.223 -0.030 0.000 2.591 63 L HA 0.151 4.491 4.340 0.000 0.000 0.228 63 L C 0.870 177.754 176.870 0.024 0.000 1.133 63 L CA -0.027 54.816 54.840 0.005 0.000 0.880 63 L CB -0.176 41.906 42.059 0.037 0.000 1.033 63 L HN 0.497 nan 8.230 nan 0.000 0.450 64 R N 0.316 120.838 120.500 0.036 0.000 3.416 64 R HA -0.200 4.140 4.340 0.000 0.000 0.263 64 R C -0.112 176.212 176.300 0.041 0.000 1.053 64 R CA 0.655 56.778 56.100 0.038 0.000 0.705 64 R CB -1.663 28.650 30.300 0.022 0.000 1.124 64 R HN 0.214 nan 8.270 nan 0.000 0.444 65 K N -0.061 120.372 120.400 0.055 0.000 2.535 65 K HA 0.442 4.763 4.320 0.000 0.000 0.251 65 K C -0.124 176.518 176.600 0.070 0.000 0.942 65 K CA -0.191 56.129 56.287 0.054 0.000 0.798 65 K CB 1.825 34.356 32.500 0.051 0.000 1.267 65 K HN 0.163 nan 8.250 nan 0.000 0.434 66 G N 1.284 110.120 108.800 0.059 0.000 2.507 66 G HA2 0.469 4.429 3.960 0.000 0.000 0.271 66 G HA3 0.469 4.429 3.960 0.000 0.000 0.271 66 G C -1.157 173.788 174.900 0.074 0.000 1.189 66 G CA -0.473 44.667 45.100 0.068 0.000 0.859 66 G HN 0.347 nan 8.290 nan 0.000 0.542 67 V N 1.905 121.873 119.914 0.090 0.000 2.709 67 V HA 0.717 4.837 4.120 0.000 0.000 0.308 67 V C -1.760 174.332 176.094 -0.003 0.000 1.062 67 V CA -1.116 61.211 62.300 0.045 0.000 0.901 67 V CB 1.557 33.425 31.823 0.075 0.000 1.003 67 V HN 0.768 nan 8.190 nan 0.000 0.425 68 Y N 5.595 125.752 120.300 -0.238 0.000 2.331 68 Y HA 0.741 5.291 4.550 0.000 0.000 0.334 68 Y C -1.037 174.592 175.900 -0.452 0.000 0.960 68 Y CA -0.859 57.060 58.100 -0.302 0.000 1.130 68 Y CB 2.146 40.506 38.460 -0.167 0.000 1.164 68 Y HN 0.462 nan 8.280 nan 0.000 0.458 69 V N 8.870 128.263 119.914 -0.869 0.000 2.266 69 V HA 0.295 4.416 4.120 0.000 0.000 0.266 69 V C -2.370 173.317 176.094 -0.678 0.000 1.036 69 V CA -1.603 60.110 62.300 -0.977 0.000 0.828 69 V CB 0.536 31.391 31.823 -1.613 0.000 1.081 69 V HN 0.636 nan 8.190 nan 0.000 0.449 70 P HA 0.484 nan 4.420 nan 0.000 0.277 70 P C -1.326 175.898 177.300 -0.126 0.000 1.240 70 P CA 0.038 62.847 63.100 -0.485 0.000 0.798 70 P CB 1.498 32.842 31.700 -0.593 0.000 0.979 71 Y N -3.157 117.067 120.300 -0.126 0.000 2.905 71 Y HA 0.398 4.948 4.550 0.000 0.000 0.322 71 Y C 1.547 177.442 175.900 -0.007 0.000 1.455 71 Y CA -0.817 57.251 58.100 -0.052 0.000 1.083 71 Y CB -0.859 37.599 38.460 -0.004 0.000 1.473 71 Y HN 0.194 nan 8.280 nan 0.000 0.449 72 T N -0.440 114.243 114.554 0.216 0.000 2.544 72 T HA -0.320 4.030 4.350 0.000 0.000 0.264 72 T C 1.478 176.189 174.700 0.017 0.000 1.096 72 T CA 2.498 64.664 62.100 0.110 0.000 1.181 72 T CB -0.426 68.535 68.868 0.155 0.000 0.864 72 T HN 0.735 nan 8.240 nan 0.000 0.415 73 Q N 1.015 120.868 119.800 0.088 0.000 2.212 73 Q HA 0.214 4.554 4.340 0.000 0.000 0.199 73 Q C 1.202 177.105 176.000 -0.161 0.000 0.950 73 Q CA 1.013 56.836 55.803 0.033 0.000 0.863 73 Q CB 0.118 28.974 28.738 0.197 0.000 0.944 73 Q HN 0.607 nan 8.270 nan 0.000 0.465 74 G N -0.348 108.060 108.800 -0.653 0.000 2.795 74 G HA2 0.376 4.336 3.960 0.000 0.000 0.127 74 G HA3 0.376 4.336 3.960 0.000 0.000 0.127 74 G C -1.608 172.700 174.900 -0.986 0.000 1.203 74 G CA -0.231 44.519 45.100 -0.583 0.000 1.145 74 G HN 0.214 nan 8.290 nan 0.000 0.580 75 K N -1.011 119.088 120.400 -0.502 0.000 2.625 75 K HA 0.552 4.872 4.320 0.000 0.000 0.284 75 K C -1.475 175.223 176.600 0.163 0.000 0.984 75 K CA -1.032 55.150 56.287 -0.175 0.000 0.865 75 K CB 1.591 34.083 32.500 -0.014 0.000 1.468 75 K HN 1.021 nan 8.250 nan 0.000 0.407 76 W N 0.697 121.985 121.300 -0.021 0.000 2.962 76 W HA 0.768 5.429 4.660 0.000 0.000 0.341 76 W C -1.504 174.993 176.519 -0.037 0.000 1.155 76 W CA -0.607 56.610 57.345 -0.212 0.000 1.165 76 W CB 1.571 30.563 29.460 -0.780 0.000 1.435 76 W HN 0.875 nan 8.180 nan 0.000 0.546 77 E N 0.704 121.103 120.200 0.332 0.000 2.321 77 E HA 0.594 4.944 4.350 0.000 0.000 0.278 77 E C -0.702 176.078 176.600 0.300 0.000 0.902 77 E CA -0.457 56.077 56.400 0.223 0.000 0.758 77 E CB 2.410 32.186 29.700 0.127 0.000 1.213 77 E HN 0.854 nan 8.360 nan 0.000 0.426 78 G N 2.260 111.218 108.800 0.263 0.000 2.561 78 G HA2 0.364 4.325 3.960 0.000 0.000 0.310 78 G HA3 0.364 4.325 3.960 0.000 0.000 0.310 78 G C -1.478 173.531 174.900 0.181 0.000 1.292 78 G CA -0.698 44.547 45.100 0.243 0.000 0.811 78 G HN 0.437 nan 8.290 nan 0.000 0.482 79 E N -0.106 120.193 120.200 0.165 0.000 2.199 79 E HA 0.481 4.832 4.350 0.000 0.000 0.265 79 E C -0.537 176.167 176.600 0.173 0.000 0.882 79 E CA -0.516 55.969 56.400 0.143 0.000 0.759 79 E CB 2.549 32.318 29.700 0.115 0.000 1.148 79 E HN 0.312 nan 8.360 nan 0.000 0.412 80 L N 2.285 123.604 121.223 0.160 0.000 2.371 80 L HA 0.639 4.979 4.340 0.000 0.000 0.272 80 L C 0.704 177.678 176.870 0.174 0.000 1.124 80 L CA -0.025 54.913 54.840 0.163 0.000 0.816 80 L CB 0.863 43.001 42.059 0.131 0.000 1.129 80 L HN 0.675 nan 8.230 nan 0.000 0.448 81 G N 0.514 109.434 108.800 0.199 0.000 2.606 81 G HA2 0.618 4.579 3.960 0.000 0.000 0.300 81 G HA3 0.618 4.579 3.960 0.000 0.000 0.300 81 G C -1.253 173.748 174.900 0.168 0.000 1.360 81 G CA -0.191 45.014 45.100 0.174 0.000 0.783 81 G HN 0.553 nan 8.290 nan 0.000 0.484 82 T N -1.956 112.663 114.554 0.107 0.000 2.906 82 T HA 0.770 5.121 4.350 0.000 0.000 0.295 82 T C -1.461 173.356 174.700 0.196 0.000 1.061 82 T CA -0.643 61.543 62.100 0.143 0.000 1.000 82 T CB 2.899 71.814 68.868 0.078 0.000 1.103 82 T HN 0.618 nan 8.240 nan 0.000 0.486 83 D N 0.012 120.544 120.400 0.221 0.000 2.692 83 D HA 0.340 4.980 4.640 0.000 0.000 0.290 83 D C -0.945 175.466 176.300 0.184 0.000 1.281 83 D CA -0.662 53.481 54.000 0.238 0.000 0.804 83 D CB 1.859 42.872 40.800 0.356 0.000 1.331 83 D HN 0.671 nan 8.370 nan 0.000 0.432 84 L N 1.009 122.327 121.223 0.159 0.000 2.380 84 L HA 0.490 4.830 4.340 0.000 0.000 0.273 84 L C -0.155 176.799 176.870 0.141 0.000 1.138 84 L CA -0.539 54.379 54.840 0.130 0.000 0.832 84 L CB 1.127 43.246 42.059 0.102 0.000 1.124 84 L HN 0.077 nan 8.230 nan 0.000 0.454 85 V N 1.976 121.984 119.914 0.158 0.000 2.709 85 V HA 0.596 4.716 4.120 0.000 0.000 0.308 85 V C -0.140 176.042 176.094 0.146 0.000 1.062 85 V CA -0.452 61.954 62.300 0.176 0.000 0.901 85 V CB 2.109 34.109 31.823 0.295 0.000 1.003 85 V HN 0.941 nan 8.190 nan 0.000 0.425 86 S N 4.160 119.916 115.700 0.094 0.000 2.697 86 S HA 0.822 5.293 4.470 0.000 0.000 0.289 86 S C -1.109 173.515 174.600 0.040 0.000 1.149 86 S CA -0.795 57.451 58.200 0.076 0.000 0.850 86 S CB 2.150 65.382 63.200 0.052 0.000 1.151 86 S HN 0.510 nan 8.310 nan 0.000 0.491 87 I N 1.781 122.378 120.570 0.045 0.000 2.493 87 I HA 0.336 4.506 4.170 0.000 0.000 0.279 87 I C -2.151 173.989 176.117 0.039 0.000 1.045 87 I CA -2.355 58.965 61.300 0.034 0.000 1.106 87 I CB 2.261 40.285 38.000 0.040 0.000 1.216 87 I HN 0.455 nan 8.210 nan 0.000 0.459 88 P HA -0.174 nan 4.420 nan 0.000 0.216 88 P C 0.525 177.688 177.300 -0.229 0.000 1.150 88 P CA 1.582 64.641 63.100 -0.069 0.000 0.843 88 P CB 0.046 31.740 31.700 -0.011 0.000 0.787 89 H N -1.092 118.006 119.070 0.048 0.000 2.499 89 H HA 0.490 5.046 4.556 0.000 0.000 0.262 89 H C 0.904 176.271 175.328 0.065 0.000 1.363 89 H CA -0.091 55.990 56.048 0.056 0.000 1.072 89 H CB 0.083 29.876 29.762 0.053 0.000 1.602 89 H HN 0.115 nan 8.280 nan 0.000 0.526 90 G N 1.119 109.983 108.800 0.106 0.000 3.166 90 G HA2 0.332 4.292 3.960 0.000 0.000 0.267 90 G HA3 0.332 4.292 3.960 0.000 0.000 0.267 90 G C -2.696 172.266 174.900 0.104 0.000 1.256 90 G CA -1.239 43.928 45.100 0.111 0.000 0.859 90 G HN -0.042 nan 8.290 nan 0.000 0.590 91 P HA 0.149 nan 4.420 nan 0.000 0.274 91 P C -0.678 176.658 177.300 0.059 0.000 1.231 91 P CA -0.258 62.900 63.100 0.098 0.000 0.790 91 P CB 1.011 32.768 31.700 0.095 0.000 0.951 92 N N 1.098 119.826 118.700 0.046 0.000 3.178 92 N HA 0.250 4.990 4.740 0.000 0.000 0.300 92 N C -0.278 175.246 175.510 0.023 0.000 1.242 92 N CA -0.448 52.617 53.050 0.025 0.000 1.192 92 N CB -0.368 38.128 38.487 0.015 0.000 1.463 92 N HN 0.191 nan 8.380 nan 0.000 0.539 93 V N -1.537 118.392 119.914 0.026 0.000 3.078 93 V HA 0.673 4.793 4.120 0.000 0.000 0.311 93 V C -0.227 175.881 176.094 0.024 0.000 1.138 93 V CA -0.749 61.562 62.300 0.019 0.000 1.007 93 V CB 1.911 33.737 31.823 0.004 0.000 1.045 93 V HN 0.005 nan 8.190 nan 0.000 0.432 94 T N 2.388 116.953 114.554 0.019 0.000 2.848 94 T HA 0.753 5.103 4.350 0.000 0.000 0.285 94 T C -0.533 174.174 174.700 0.011 0.000 0.995 94 T CA -0.349 61.770 62.100 0.031 0.000 0.970 94 T CB 1.471 70.362 68.868 0.038 0.000 0.976 94 T HN 1.611 nan 8.240 nan 0.000 0.441 95 V N 1.339 121.262 119.914 0.014 0.000 2.876 95 V HA 0.733 4.853 4.120 0.000 0.000 0.312 95 V C -0.333 175.776 176.094 0.024 0.000 1.085 95 V CA -1.475 60.807 62.300 -0.031 0.000 0.945 95 V CB 1.872 33.598 31.823 -0.163 0.000 1.017 95 V HN 0.854 nan 8.190 nan 0.000 0.428 96 R N 2.650 123.159 120.500 0.015 0.000 2.298 96 R HA 0.753 5.094 4.340 0.000 0.000 0.310 96 R C -0.195 176.138 176.300 0.055 0.000 1.068 96 R CA 0.562 56.694 56.100 0.053 0.000 0.957 96 R CB 0.834 31.157 30.300 0.039 0.000 1.003 96 R HN 1.286 nan 8.270 nan 0.000 0.454 97 A N 4.141 127.044 122.820 0.137 0.000 2.498 97 A HA 0.406 4.726 4.320 0.000 0.000 0.298 97 A C -1.171 176.552 177.584 0.233 0.000 1.075 97 A CA -1.086 51.066 52.037 0.191 0.000 0.714 97 A CB 1.367 20.581 19.000 0.356 0.000 1.299 97 A HN 0.792 nan 8.150 nan 0.000 0.407 98 N N 0.643 119.479 118.700 0.227 0.000 2.492 98 N HA 0.356 5.097 4.740 0.000 0.000 0.262 98 N C -0.822 174.859 175.510 0.284 0.000 1.202 98 N CA 0.661 53.842 53.050 0.219 0.000 0.926 98 N CB 0.560 39.156 38.487 0.183 0.000 1.078 98 N HN 0.525 nan 8.380 nan 0.000 0.454 99 I N 0.796 121.476 120.570 0.183 0.000 2.499 99 I HA 0.324 4.495 4.170 0.000 0.000 0.288 99 I C -0.268 175.883 176.117 0.056 0.000 1.048 99 I CA -1.066 60.238 61.300 0.007 0.000 1.062 99 I CB 1.932 39.895 38.000 -0.061 0.000 1.238 99 I HN 0.355 nan 8.210 nan 0.000 0.426 100 A N 4.967 127.773 122.820 -0.023 0.000 2.269 100 A HA 0.747 5.067 4.320 0.000 0.000 0.302 100 A C 0.263 177.848 177.584 0.002 0.000 1.266 100 A CA -0.422 51.660 52.037 0.074 0.000 0.894 100 A CB 0.512 19.620 19.000 0.180 0.000 1.147 100 A HN 0.817 nan 8.150 nan 0.000 0.537 101 A N 4.124 127.016 122.820 0.120 0.000 2.415 101 A HA 0.530 4.851 4.320 0.000 0.000 0.309 101 A C 0.094 177.740 177.584 0.103 0.000 1.356 101 A CA -0.324 51.791 52.037 0.130 0.000 0.998 101 A CB -0.522 18.551 19.000 0.122 0.000 1.145 101 A HN 0.768 nan 8.150 nan 0.000 0.545 102 I N 3.425 124.038 120.570 0.070 0.000 2.517 102 I HA 0.055 4.225 4.170 0.000 0.000 0.285 102 I C 1.593 177.780 176.117 0.116 0.000 1.106 102 I CA 0.355 61.722 61.300 0.112 0.000 1.402 102 I CB 0.973 39.016 38.000 0.070 0.000 1.399 102 I HN 0.841 nan 8.210 nan 0.000 0.535 103 T N 1.375 115.997 114.554 0.114 0.000 3.018 103 T HA 0.249 4.599 4.350 0.000 0.000 0.246 103 T C 0.505 175.252 174.700 0.078 0.000 1.026 103 T CA -0.113 62.021 62.100 0.056 0.000 1.081 103 T CB 0.288 69.177 68.868 0.034 0.000 0.970 103 T HN 0.535 nan 8.240 nan 0.000 0.475 104 E N 1.420 121.691 120.200 0.118 0.000 2.272 104 E HA 0.613 4.963 4.350 0.000 0.000 0.269 104 E C -1.280 175.416 176.600 0.160 0.000 0.877 104 E CA -0.824 55.648 56.400 0.120 0.000 0.755 104 E CB 2.389 32.126 29.700 0.062 0.000 1.192 104 E HN 0.435 nan 8.360 nan 0.000 0.422 105 S N 1.154 116.965 115.700 0.185 0.000 2.570 105 S HA 0.573 5.043 4.470 0.000 0.000 0.270 105 S C -1.635 173.088 174.600 0.204 0.000 1.149 105 S CA -1.025 57.283 58.200 0.179 0.000 0.837 105 S CB 2.281 65.549 63.200 0.114 0.000 1.124 105 S HN 0.509 nan 8.310 nan 0.000 0.465 106 D N 0.215 120.729 120.400 0.189 0.000 2.736 106 D HA 0.434 5.075 4.640 0.000 0.000 0.243 106 D C -0.969 175.455 176.300 0.206 0.000 1.304 106 D CA -0.448 53.655 54.000 0.171 0.000 0.934 106 D CB 0.829 41.678 40.800 0.082 0.000 1.382 106 D HN 0.736 nan 8.370 nan 0.000 0.571 107 K N 2.296 122.850 120.400 0.256 0.000 3.071 107 K HA -0.255 4.065 4.320 0.000 0.000 0.265 107 K C -0.120 176.697 176.600 0.362 0.000 1.060 107 K CA 0.687 57.139 56.287 0.276 0.000 0.767 107 K CB -1.405 31.213 32.500 0.197 0.000 1.241 107 K HN 0.478 nan 8.250 nan 0.000 0.486 108 F N 0.180 120.224 119.950 0.157 0.000 2.387 108 F HA 0.281 4.808 4.527 0.000 0.000 0.278 108 F C 0.555 176.334 175.800 -0.036 0.000 1.010 108 F CA -0.076 57.979 58.000 0.091 0.000 1.236 108 F CB 0.367 39.313 39.000 -0.090 0.000 1.137 108 F HN -0.047 nan 8.300 nan 0.000 0.604 109 F N 2.664 122.580 119.950 -0.056 0.000 2.538 109 F HA 0.241 4.768 4.527 0.000 0.000 0.371 109 F C 0.037 175.746 175.800 -0.151 0.000 1.087 109 F CA -0.159 57.608 58.000 -0.388 0.000 1.250 109 F CB 0.152 38.939 39.000 -0.356 0.000 1.110 109 F HN -0.204 nan 8.300 nan 0.000 0.570 110 I N 3.150 123.558 120.570 -0.269 0.000 2.353 110 I HA 0.111 4.282 4.170 0.000 0.000 0.293 110 I C 0.226 176.104 176.117 -0.399 0.000 0.992 110 I CA -0.521 60.633 61.300 -0.243 0.000 1.268 110 I CB 1.167 39.028 38.000 -0.232 0.000 1.387 110 I HN 0.587 nan 8.210 nan 0.000 0.478 111 N N 4.342 122.592 118.700 -0.750 0.000 2.440 111 N HA 0.115 4.855 4.740 0.000 0.000 0.265 111 N C 0.974 176.247 175.510 -0.394 0.000 1.239 111 N CA 0.854 53.372 53.050 -0.887 0.000 0.909 111 N CB 0.367 38.084 38.487 -1.284 0.000 1.066 111 N HN 0.972 nan 8.380 nan 0.000 0.474 112 G N 1.739 110.395 108.800 -0.239 0.000 2.143 112 G HA2 -0.325 3.635 3.960 0.000 0.000 0.248 112 G HA3 -0.325 3.635 3.960 0.000 0.000 0.248 112 G C 0.823 175.641 174.900 -0.136 0.000 0.991 112 G CA 0.603 45.619 45.100 -0.139 0.000 0.689 112 G HN 0.739 nan 8.290 nan 0.000 0.522 113 S N -0.414 115.149 115.700 -0.229 0.000 2.470 113 S HA 0.077 4.547 4.470 0.000 0.000 0.225 113 S C 1.337 175.844 174.600 -0.156 0.000 1.006 113 S CA 1.215 59.287 58.200 -0.213 0.000 0.934 113 S CB -0.136 62.754 63.200 -0.517 0.000 0.778 113 S HN 1.536 nan 8.310 nan 0.000 0.517 114 N N 0.798 119.352 118.700 -0.243 0.000 2.800 114 N HA -0.124 4.617 4.740 0.000 0.000 0.250 114 N C -0.351 174.885 175.510 -0.456 0.000 1.078 114 N CA 1.423 54.311 53.050 -0.271 0.000 0.804 114 N CB -1.791 36.585 38.487 -0.185 0.000 1.135 114 N HN 0.890 nan 8.380 nan 0.000 0.565 115 W N -0.815 120.285 121.300 -0.333 0.000 2.639 115 W HA 0.676 5.337 4.660 0.000 0.000 0.347 115 W C 0.128 176.579 176.519 -0.113 0.000 1.067 115 W CA -0.649 56.521 57.345 -0.292 0.000 1.218 115 W CB 0.626 29.994 29.460 -0.152 0.000 1.393 115 W HN -0.045 nan 8.180 nan 0.000 0.557 116 E N 1.301 121.673 120.200 0.287 0.000 2.601 116 E HA 0.338 4.689 4.350 0.000 0.000 0.219 116 E C 0.539 177.399 176.600 0.435 0.000 0.964 116 E CA 0.020 56.504 56.400 0.140 0.000 1.050 116 E CB 1.494 31.188 29.700 -0.009 0.000 1.068 116 E HN 0.637 nan 8.360 nan 0.000 0.496 117 G N 0.161 109.306 108.800 0.575 0.000 2.600 117 G HA2 0.625 4.585 3.960 0.000 0.000 0.293 117 G HA3 0.625 4.585 3.960 0.000 0.000 0.293 117 G C -1.796 173.201 174.900 0.162 0.000 1.408 117 G CA -0.707 44.618 45.100 0.374 0.000 0.782 117 G HN 0.059 nan 8.290 nan 0.000 0.482 118 I N -0.362 120.229 120.570 0.034 0.000 2.582 118 I HA 0.666 4.837 4.170 0.000 0.000 0.292 118 I C -1.645 174.499 176.117 0.045 0.000 1.066 118 I CA -1.215 60.023 61.300 -0.104 0.000 1.053 118 I CB 2.111 40.049 38.000 -0.103 0.000 1.241 118 I HN 0.448 nan 8.210 nan 0.000 0.421 119 L N 7.881 129.074 121.223 -0.050 0.000 2.301 119 L HA 0.644 4.984 4.340 0.000 0.000 0.278 119 L C -0.035 176.771 176.870 -0.107 0.000 1.022 119 L CA -0.069 54.721 54.840 -0.083 0.000 0.854 119 L CB 0.967 42.846 42.059 -0.300 0.000 1.226 119 L HN 0.633 nan 8.230 nan 0.000 0.429 120 G N 5.034 113.826 108.800 -0.013 0.000 2.351 120 G HA2 0.389 4.350 3.960 0.000 0.000 0.287 120 G HA3 0.389 4.350 3.960 0.000 0.000 0.287 120 G C 0.397 175.268 174.900 -0.049 0.000 1.159 120 G CA -0.376 44.712 45.100 -0.020 0.000 0.929 120 G HN 0.724 nan 8.290 nan 0.000 0.435 121 L N 2.008 123.159 121.223 -0.119 0.000 2.640 121 L HA 0.270 4.610 4.340 0.000 0.000 0.230 121 L C 1.855 178.697 176.870 -0.047 0.000 1.123 121 L CA -0.150 54.576 54.840 -0.189 0.000 0.900 121 L CB -0.001 41.728 42.059 -0.550 0.000 1.146 121 L HN 0.591 nan 8.230 nan 0.000 0.484 122 A N -0.826 121.953 122.820 -0.069 0.000 2.275 122 A HA 0.407 4.727 4.320 0.000 0.000 0.282 122 A C -0.617 176.753 177.584 -0.356 0.000 1.275 122 A CA -0.093 51.737 52.037 -0.345 0.000 0.842 122 A CB 0.050 18.914 19.000 -0.226 0.000 1.280 122 A HN 0.085 nan 8.150 nan 0.000 0.508 123 Y N -1.997 118.177 120.300 -0.210 0.000 2.392 123 Y HA 0.437 4.987 4.550 0.000 0.000 0.323 123 Y C 1.652 177.530 175.900 -0.036 0.000 1.291 123 Y CA 0.240 58.290 58.100 -0.084 0.000 1.345 123 Y CB 0.944 39.358 38.460 -0.076 0.000 1.320 123 Y HN 0.641 nan 8.280 nan 0.000 0.518 124 A N 0.350 123.288 122.820 0.197 0.000 1.972 124 A HA -0.214 4.106 4.320 0.000 0.000 0.219 124 A C 1.983 179.622 177.584 0.091 0.000 1.169 124 A CA 1.802 53.910 52.037 0.118 0.000 0.635 124 A CB -0.842 18.224 19.000 0.109 0.000 0.810 124 A HN 0.960 nan 8.150 nan 0.000 0.446 125 E N 0.409 120.673 120.200 0.107 0.000 2.147 125 E HA -0.218 4.132 4.350 0.000 0.000 0.199 125 E C 1.528 178.172 176.600 0.072 0.000 1.005 125 E CA 1.773 58.226 56.400 0.088 0.000 0.810 125 E CB -0.332 29.438 29.700 0.116 0.000 0.736 125 E HN 0.824 nan 8.360 nan 0.000 0.460 126 I N -2.410 118.172 120.570 0.021 0.000 3.904 126 I HA 0.411 4.581 4.170 0.000 0.000 0.333 126 I C 0.533 176.634 176.117 -0.027 0.000 1.361 126 I CA -0.538 60.727 61.300 -0.058 0.000 1.116 126 I CB 0.307 38.109 38.000 -0.329 0.000 1.028 126 I HN -0.039 nan 8.210 nan 0.000 0.398 127 A N 2.027 124.859 122.820 0.020 0.000 2.445 127 A HA 0.537 4.858 4.320 0.000 0.000 0.242 127 A C 0.133 177.741 177.584 0.040 0.000 1.075 127 A CA -0.218 51.849 52.037 0.051 0.000 0.777 127 A CB 0.378 19.424 19.000 0.076 0.000 1.013 127 A HN 0.376 nan 8.150 nan 0.000 0.493 128 R N 1.929 122.459 120.500 0.051 0.000 2.589 128 R HA 0.369 4.709 4.340 0.000 0.000 0.293 128 R C -2.157 174.172 176.300 0.047 0.000 0.963 128 R CA -2.109 53.996 56.100 0.008 0.000 0.905 128 R CB 1.349 31.600 30.300 -0.082 0.000 1.144 128 R HN 0.530 nan 8.270 nan 0.000 0.459 129 P HA -0.077 nan 4.420 nan 0.000 0.225 129 P C -0.397 176.908 177.300 0.008 0.000 1.156 129 P CA 1.099 64.199 63.100 0.000 0.000 0.787 129 P CB 0.409 32.119 31.700 0.016 0.000 0.802 130 D N -1.975 118.441 120.400 0.026 0.000 2.692 130 D HA 0.036 4.676 4.640 0.000 0.000 0.303 130 D C 0.075 176.398 176.300 0.039 0.000 1.278 130 D CA -0.614 53.402 54.000 0.027 0.000 0.852 130 D CB -0.373 40.441 40.800 0.023 0.000 1.375 130 D HN -0.268 nan 8.370 nan 0.000 0.453 131 D N -0.837 119.585 120.400 0.037 0.000 2.378 131 D HA -0.112 4.528 4.640 0.000 0.000 0.227 131 D C 1.131 177.459 176.300 0.047 0.000 1.012 131 D CA 0.944 54.971 54.000 0.046 0.000 0.905 131 D CB -0.475 40.350 40.800 0.041 0.000 0.895 131 D HN 0.288 nan 8.370 nan 0.000 0.532 132 S N -0.616 115.109 115.700 0.042 0.000 2.562 132 S HA 0.010 4.480 4.470 0.000 0.000 0.221 132 S C 0.836 175.466 174.600 0.051 0.000 0.975 132 S CA -0.586 57.639 58.200 0.041 0.000 0.918 132 S CB -0.435 62.785 63.200 0.033 0.000 0.772 132 S HN 0.199 nan 8.310 nan 0.000 0.531 133 L N 3.178 124.439 121.223 0.063 0.000 2.334 133 L HA 0.380 4.720 4.340 0.000 0.000 0.286 133 L C 0.148 177.071 176.870 0.089 0.000 1.108 133 L CA -0.222 54.666 54.840 0.080 0.000 0.875 133 L CB 0.332 42.448 42.059 0.095 0.000 1.246 133 L HN 0.254 nan 8.230 nan 0.000 0.439 134 E N 6.376 126.624 120.200 0.080 0.000 2.417 134 E HA 0.123 4.474 4.350 0.000 0.000 0.261 134 E C -2.172 174.490 176.600 0.103 0.000 1.000 134 E CA -1.485 54.962 56.400 0.078 0.000 0.919 134 E CB 0.647 30.378 29.700 0.052 0.000 0.955 134 E HN 0.413 nan 8.360 nan 0.000 0.455 135 P HA -0.031 nan 4.420 nan 0.000 0.272 135 P C -0.062 177.322 177.300 0.140 0.000 1.240 135 P CA -0.167 63.017 63.100 0.141 0.000 0.791 135 P CB 0.370 32.137 31.700 0.112 0.000 0.978 136 F N 1.317 121.285 119.950 0.029 0.000 2.095 136 F HA -0.212 4.315 4.527 0.000 0.000 0.298 136 F C 1.961 177.729 175.800 -0.053 0.000 1.104 136 F CA 1.505 59.474 58.000 -0.052 0.000 1.232 136 F CB -0.659 38.205 39.000 -0.228 0.000 0.987 136 F HN 0.183 nan 8.300 nan 0.000 0.475 137 F N 1.400 121.292 119.950 -0.095 0.000 2.186 137 F HA -0.136 4.392 4.527 0.001 0.000 0.299 137 F C 1.960 177.655 175.800 -0.176 0.000 1.090 137 F CA 2.000 59.892 58.000 -0.180 0.000 1.307 137 F CB -0.661 38.302 39.000 -0.061 0.000 1.019 137 F HN -0.005 nan 8.300 nan 0.000 0.489 138 D N -0.729 119.684 120.400 0.022 0.000 2.104 138 D HA -0.190 4.451 4.640 0.000 0.000 0.194 138 D C 2.404 178.614 176.300 -0.150 0.000 0.994 138 D CA 1.866 55.857 54.000 -0.014 0.000 0.830 138 D CB -0.392 40.438 40.800 0.050 0.000 0.959 138 D HN 0.160 nan 8.370 nan 0.000 0.452 139 S N 0.075 115.646 115.700 -0.214 0.000 2.368 139 S HA -0.108 4.362 4.470 0.000 0.000 0.224 139 S C 1.815 176.190 174.600 -0.375 0.000 1.029 139 S CA 0.330 58.382 58.200 -0.247 0.000 0.988 139 S CB -0.352 62.713 63.200 -0.225 0.000 0.838 139 S HN 0.181 nan 8.310 nan 0.000 0.462 140 L N 2.057 122.894 121.223 -0.643 0.000 2.013 140 L HA -0.093 4.248 4.340 0.000 0.000 0.212 140 L C 2.182 178.767 176.870 -0.474 0.000 1.073 140 L CA 1.739 56.170 54.840 -0.683 0.000 0.753 140 L CB -0.702 40.738 42.059 -1.031 0.000 0.890 140 L HN 0.143 nan 8.230 nan 0.000 0.432 141 V N -0.517 119.110 119.914 -0.478 0.000 2.453 141 V HA -0.241 3.879 4.120 0.000 0.000 0.247 141 V C 2.556 178.533 176.094 -0.195 0.000 1.048 141 V CA 1.926 64.044 62.300 -0.303 0.000 1.049 141 V CB -0.619 31.078 31.823 -0.211 0.000 0.672 141 V HN 0.454 nan 8.190 nan 0.000 0.457 142 K N -0.308 119.986 120.400 -0.176 0.000 2.148 142 K HA -0.126 4.194 4.320 0.000 0.000 0.204 142 K C 2.024 178.542 176.600 -0.136 0.000 1.050 142 K CA 1.157 57.367 56.287 -0.129 0.000 0.942 142 K CB -0.083 32.360 32.500 -0.095 0.000 0.724 142 K HN 0.531 nan 8.250 nan 0.000 0.446 143 Q N 0.098 119.806 119.800 -0.153 0.000 2.392 143 Q HA 0.004 4.345 4.340 0.000 0.000 0.203 143 Q C 0.493 176.431 176.000 -0.104 0.000 0.917 143 Q CA 0.504 56.235 55.803 -0.119 0.000 0.939 143 Q CB 0.866 29.535 28.738 -0.115 0.000 1.063 143 Q HN 0.298 nan 8.270 nan 0.000 0.516 144 T N -4.287 110.190 114.554 -0.128 0.000 2.716 144 T HA 0.244 4.594 4.350 0.000 0.000 0.286 144 T C 0.185 174.823 174.700 -0.103 0.000 1.052 144 T CA -0.808 61.262 62.100 -0.050 0.000 1.024 144 T CB 0.951 69.793 68.868 -0.042 0.000 1.349 144 T HN 0.072 nan 8.240 nan 0.000 0.525 145 H N -0.554 118.494 119.070 -0.038 0.000 2.519 145 H HA 0.336 4.893 4.556 0.000 0.000 0.289 145 H C 0.119 175.443 175.328 -0.006 0.000 1.040 145 H CA -0.163 55.876 56.048 -0.016 0.000 1.165 145 H CB 0.262 30.024 29.762 -0.000 0.000 1.462 145 H HN 0.226 nan 8.280 nan 0.000 0.555 146 V N 4.174 124.118 119.914 0.051 0.000 2.485 146 V HA 0.023 4.143 4.120 0.000 0.000 0.287 146 V C -1.770 174.343 176.094 0.031 0.000 1.022 146 V CA -1.174 61.145 62.300 0.032 0.000 1.067 146 V CB 0.597 32.384 31.823 -0.060 0.000 0.967 146 V HN 0.151 nan 8.190 nan 0.000 0.479 147 P HA 0.016 nan 4.420 nan 0.000 0.268 147 P C -0.078 177.324 177.300 0.171 0.000 1.208 147 P CA -0.168 62.999 63.100 0.112 0.000 0.777 147 P CB 0.322 32.098 31.700 0.127 0.000 0.875 148 N N 2.539 121.348 118.700 0.181 0.000 3.050 148 N HA 0.249 4.989 4.740 0.000 0.000 0.289 148 N C -1.040 174.655 175.510 0.309 0.000 1.209 148 N CA 0.211 53.447 53.050 0.311 0.000 1.154 148 N CB -1.189 37.430 38.487 0.220 0.000 1.444 148 N HN 0.333 nan 8.380 nan 0.000 0.529 149 L N 2.021 123.477 121.223 0.388 0.000 2.643 149 L HA 0.544 4.884 4.340 0.000 0.000 0.256 149 L C -1.825 175.159 176.870 0.190 0.000 0.931 149 L CA -0.877 54.037 54.840 0.124 0.000 0.895 149 L CB 0.916 43.002 42.059 0.046 0.000 1.430 149 L HN 0.157 nan 8.230 nan 0.000 0.419 150 F N 1.545 121.415 119.950 -0.134 0.000 2.643 150 F HA 0.942 5.469 4.527 0.000 0.000 0.314 150 F C -0.892 174.823 175.800 -0.143 0.000 1.096 150 F CA -0.419 57.487 58.000 -0.157 0.000 0.953 150 F CB 1.779 40.587 39.000 -0.319 0.000 1.345 150 F HN 0.496 nan 8.300 nan 0.000 0.468 151 S N 1.445 117.157 115.700 0.020 0.000 2.546 151 S HA 0.841 5.311 4.470 0.000 0.000 0.274 151 S C -1.740 172.888 174.600 0.046 0.000 1.121 151 S CA -0.835 57.270 58.200 -0.159 0.000 0.887 151 S CB 1.807 64.721 63.200 -0.477 0.000 1.094 151 S HN 0.895 nan 8.310 nan 0.000 0.474 152 L N 1.931 123.155 121.223 0.001 0.000 2.381 152 L HA 0.555 4.896 4.340 0.000 0.000 0.274 152 L C -0.464 176.491 176.870 0.143 0.000 0.988 152 L CA -0.411 54.482 54.840 0.089 0.000 0.824 152 L CB 2.070 44.175 42.059 0.075 0.000 1.263 152 L HN 0.788 nan 8.230 nan 0.000 0.410 153 Q N 4.810 124.727 119.800 0.196 0.000 2.394 153 Q HA 0.486 4.827 4.340 0.000 0.000 0.259 153 Q C -1.550 174.420 176.000 -0.050 0.000 1.021 153 Q CA -0.548 55.352 55.803 0.162 0.000 0.805 153 Q CB 1.210 30.036 28.738 0.147 0.000 1.226 153 Q HN 0.615 nan 8.270 nan 0.000 0.476 154 L N 3.905 125.039 121.223 -0.149 0.000 2.265 154 L HA 0.326 4.667 4.340 0.000 0.000 0.289 154 L C 0.483 177.282 176.870 -0.118 0.000 1.033 154 L CA -0.680 53.906 54.840 -0.424 0.000 0.814 154 L CB 1.094 42.766 42.059 -0.645 0.000 1.203 154 L HN 0.802 nan 8.230 nan 0.000 0.423 155 c N 1.969 120.580 118.600 0.018 0.000 2.634 155 c HA 0.254 4.824 4.570 0.000 0.000 0.268 155 c C 1.759 175.926 174.090 0.129 0.000 1.322 155 c CA 0.411 56.789 56.329 0.082 0.000 1.737 155 c CB -0.899 41.650 42.510 0.064 0.000 1.976 155 c HN 1.189 nan 8.230 nan 0.000 0.547 156 G N 1.211 110.172 108.800 0.269 0.000 2.561 156 G HA2 -0.054 3.906 3.960 0.000 0.000 0.289 156 G HA3 -0.054 3.906 3.960 0.000 0.000 0.289 156 G C 0.217 175.171 174.900 0.091 0.000 1.169 156 G CA 0.307 45.518 45.100 0.185 0.000 0.980 156 G HN 0.985 nan 8.290 nan 0.000 0.550 170 V N 1.404 121.238 119.914 -0.134 0.000 3.040 170 V HA 1.130 5.250 4.120 0.000 0.000 0.312 170 V C 0.223 176.263 176.094 -0.089 0.000 1.115 170 V CA -0.018 62.200 62.300 -0.137 0.000 0.998 170 V CB 1.453 33.064 31.823 -0.354 0.000 1.042 170 V HN 1.190 nan 8.190 nan 0.000 0.433 171 G N -0.513 108.348 108.800 0.101 0.000 2.725 171 G HA2 0.974 4.934 3.960 0.000 0.000 0.288 171 G HA3 0.974 4.934 3.960 0.000 0.000 0.288 171 G C -0.371 174.664 174.900 0.225 0.000 1.399 171 G CA -0.158 45.020 45.100 0.129 0.000 0.859 171 G HN 1.817 nan 8.290 nan 0.000 0.479 172 G N -1.330 107.526 108.800 0.095 0.000 2.392 172 G HA2 0.561 4.521 3.960 0.000 0.000 0.260 172 G HA3 0.561 4.521 3.960 0.000 0.000 0.260 172 G C -1.346 173.551 174.900 -0.005 0.000 1.226 172 G CA 0.303 45.409 45.100 0.010 0.000 0.913 172 G HN 1.336 nan 8.290 nan 0.000 0.483 173 S N -0.245 115.447 115.700 -0.013 0.000 2.546 173 S HA 0.628 5.098 4.470 0.000 0.000 0.272 173 S C -0.766 173.859 174.600 0.042 0.000 1.140 173 S CA -0.440 57.776 58.200 0.027 0.000 0.920 173 S CB 1.628 64.861 63.200 0.055 0.000 1.083 173 S HN 0.748 nan 8.310 nan 0.000 0.476 174 M N 4.787 124.410 119.600 0.039 0.000 2.072 174 M HA 0.500 4.981 4.480 0.000 0.000 0.331 174 M C -1.701 174.643 176.300 0.074 0.000 1.004 174 M CA -0.683 54.647 55.300 0.050 0.000 0.952 174 M CB 0.251 32.843 32.600 -0.012 0.000 1.511 174 M HN 0.437 nan 8.290 nan 0.000 0.422 175 I N 6.865 127.483 120.570 0.081 0.000 2.304 175 I HA 0.325 4.496 4.170 0.000 0.000 0.291 175 I C -0.254 175.862 176.117 -0.001 0.000 1.018 175 I CA -0.490 60.798 61.300 -0.020 0.000 1.260 175 I CB 0.620 38.541 38.000 -0.132 0.000 1.390 175 I HN 0.713 nan 8.210 nan 0.000 0.475 176 I N 5.016 125.613 120.570 0.044 0.000 2.321 176 I HA 0.454 4.624 4.170 0.000 0.000 0.291 176 I C 1.048 177.232 176.117 0.112 0.000 0.998 176 I CA 0.045 61.464 61.300 0.198 0.000 1.227 176 I CB 1.451 39.595 38.000 0.240 0.000 1.368 176 I HN 0.848 nan 8.210 nan 0.000 0.466 177 G N 3.797 112.709 108.800 0.187 0.000 2.131 177 G HA2 -0.019 3.941 3.960 0.000 0.000 0.223 177 G HA3 -0.019 3.941 3.960 0.000 0.000 0.223 177 G C 0.156 175.076 174.900 0.035 0.000 0.990 177 G CA -0.227 44.963 45.100 0.150 0.000 0.671 177 G HN 1.214 nan 8.290 nan 0.000 0.521 178 G N -1.302 107.392 108.800 -0.177 0.000 2.430 178 G HA2 0.610 4.571 3.960 0.000 0.000 0.300 178 G HA3 0.610 4.571 3.960 0.000 0.000 0.300 178 G C -1.554 173.152 174.900 -0.323 0.000 1.330 178 G CA -0.429 44.486 45.100 -0.307 0.000 0.813 178 G HN 0.810 nan 8.290 nan 0.000 0.487 179 I N 0.948 121.477 120.570 -0.069 0.000 2.466 179 I HA 0.327 4.498 4.170 0.000 0.000 0.289 179 I C -1.382 174.976 176.117 0.402 0.000 1.026 179 I CA -0.679 60.732 61.300 0.185 0.000 1.078 179 I CB 2.311 40.431 38.000 0.199 0.000 1.249 179 I HN 0.355 nan 8.210 nan 0.000 0.429 180 D N 4.956 125.614 120.400 0.429 0.000 2.349 180 D HA 0.104 4.744 4.640 0.000 0.000 0.232 180 D C 0.767 177.212 176.300 0.241 0.000 1.071 180 D CA -0.088 54.143 54.000 0.386 0.000 0.832 180 D CB 1.039 42.025 40.800 0.310 0.000 1.086 180 D HN 0.516 nan 8.370 nan 0.000 0.504 181 H N 2.648 121.799 119.070 0.134 0.000 2.495 181 H HA -0.089 4.467 4.556 0.000 0.000 0.287 181 H C 1.690 176.834 175.328 -0.306 0.000 1.033 181 H CA 1.355 57.313 56.048 -0.150 0.000 1.307 181 H CB 0.413 30.087 29.762 -0.147 0.000 1.401 181 H HN 0.424 nan 8.280 nan 0.000 0.555 182 S N -0.177 115.535 115.700 0.020 0.000 2.469 182 S HA -0.061 4.409 4.470 0.000 0.000 0.238 182 S C 1.971 176.513 174.600 -0.096 0.000 0.998 182 S CA 0.697 58.872 58.200 -0.041 0.000 0.957 182 S CB -0.464 62.724 63.200 -0.019 0.000 0.764 182 S HN 0.417 nan 8.310 nan 0.000 0.514 183 L N 0.095 121.204 121.223 -0.190 0.000 2.592 183 L HA 0.345 4.685 4.340 0.000 0.000 0.227 183 L C 0.358 177.110 176.870 -0.197 0.000 1.127 183 L CA -0.276 54.384 54.840 -0.301 0.000 0.884 183 L CB -0.338 41.291 42.059 -0.716 0.000 1.065 183 L HN 0.562 nan 8.230 nan 0.000 0.457 184 Y N -1.887 118.295 120.300 -0.197 0.000 2.609 184 Y HA 0.687 5.237 4.550 0.000 0.000 0.342 184 Y C -0.276 175.658 175.900 0.057 0.000 1.058 184 Y CA -1.477 56.599 58.100 -0.040 0.000 1.055 184 Y CB 0.985 39.461 38.460 0.026 0.000 1.292 184 Y HN -0.073 nan 8.280 nan 0.000 0.476 185 T N -0.714 113.944 114.554 0.174 0.000 2.932 185 T HA 0.768 5.119 4.350 0.000 0.000 0.289 185 T C 0.479 175.324 174.700 0.242 0.000 1.039 185 T CA -0.224 61.953 62.100 0.128 0.000 1.024 185 T CB 1.067 69.995 68.868 0.100 0.000 1.090 185 T HN 2.179 nan 8.240 nan 0.000 0.496 186 G N 1.655 110.571 108.800 0.194 0.000 2.601 186 G HA2 -0.129 3.831 3.960 0.000 0.000 0.261 186 G HA3 -0.129 3.831 3.960 0.000 0.000 0.261 186 G C -0.139 174.924 174.900 0.271 0.000 1.289 186 G CA -0.208 45.016 45.100 0.206 0.000 0.920 186 G HN 1.246 nan 8.290 nan 0.000 0.571 187 S N -0.365 115.461 115.700 0.210 0.000 2.554 187 S HA 0.595 5.065 4.470 0.000 0.000 0.278 187 S C 0.534 175.108 174.600 -0.043 0.000 1.242 187 S CA -0.544 57.700 58.200 0.073 0.000 1.051 187 S CB 1.356 64.514 63.200 -0.069 0.000 0.986 187 S HN 0.622 nan 8.310 nan 0.000 0.502 188 L N 2.604 123.657 121.223 -0.283 0.000 2.360 188 L HA 0.282 4.622 4.340 0.000 0.000 0.276 188 L C -0.913 175.542 176.870 -0.692 0.000 1.121 188 L CA -0.081 54.432 54.840 -0.546 0.000 0.845 188 L CB 0.343 41.967 42.059 -0.725 0.000 1.143 188 L HN 0.647 nan 8.230 nan 0.000 0.452 189 W N 2.981 123.841 121.300 -0.733 0.000 2.573 189 W HA 0.439 5.099 4.660 0.000 0.000 0.326 189 W C -0.660 175.194 176.519 -1.108 0.000 1.049 189 W CA -0.226 56.543 57.345 -0.961 0.000 1.220 189 W CB 1.102 29.702 29.460 -1.433 0.000 1.373 189 W HN 0.214 nan 8.180 nan 0.000 0.507 190 Y N 1.557 121.635 120.300 -0.370 0.000 2.360 190 Y HA 0.493 5.043 4.550 0.000 0.000 0.337 190 Y C 0.569 176.601 175.900 0.220 0.000 1.039 190 Y CA -0.721 57.324 58.100 -0.093 0.000 1.109 190 Y CB 2.116 40.513 38.460 -0.104 0.000 1.201 190 Y HN 0.146 nan 8.280 nan 0.000 0.458 191 T N 5.090 119.956 114.554 0.519 0.000 2.855 191 T HA 0.486 4.836 4.350 0.000 0.000 0.281 191 T C -2.838 172.041 174.700 0.299 0.000 1.007 191 T CA -2.672 59.720 62.100 0.486 0.000 1.009 191 T CB 0.969 70.103 68.868 0.444 0.000 0.983 191 T HN 0.236 nan 8.240 nan 0.000 0.455 192 P HA 0.253 nan 4.420 nan 0.000 0.268 192 P C -0.438 176.970 177.300 0.180 0.000 1.205 192 P CA -0.135 63.068 63.100 0.171 0.000 0.771 192 P CB 0.201 31.983 31.700 0.137 0.000 0.858 193 I N 3.583 124.260 120.570 0.178 0.000 2.421 193 I HA 0.111 4.281 4.170 0.000 0.000 0.291 193 I C 2.046 178.260 176.117 0.162 0.000 1.089 193 I CA 0.031 61.459 61.300 0.213 0.000 1.354 193 I CB 0.352 38.509 38.000 0.262 0.000 1.413 193 I HN 0.429 nan 8.210 nan 0.000 0.513 194 R N 6.048 126.658 120.500 0.183 0.000 2.092 194 R HA 0.021 4.361 4.340 0.000 0.000 0.231 194 R C 0.703 177.071 176.300 0.113 0.000 1.119 194 R CA 1.138 57.325 56.100 0.147 0.000 0.970 194 R CB 0.296 30.702 30.300 0.176 0.000 0.864 194 R HN 0.639 nan 8.270 nan 0.000 0.440 195 R N 0.026 120.623 120.500 0.162 0.000 2.561 195 R HA 0.102 4.443 4.340 0.000 0.000 0.266 195 R C -1.710 174.673 176.300 0.138 0.000 1.091 195 R CA -0.481 55.666 56.100 0.080 0.000 0.927 195 R CB 1.537 31.829 30.300 -0.013 0.000 1.240 195 R HN 0.040 nan 8.270 nan 0.000 0.449 196 E N 4.950 125.057 120.200 -0.154 0.000 1.861 196 E HA 0.113 4.464 4.350 0.000 0.000 0.263 196 E C -0.245 176.216 176.600 -0.232 0.000 1.137 196 E CA -0.015 55.985 56.400 -0.668 0.000 0.944 196 E CB 0.335 29.360 29.700 -1.125 0.000 1.092 196 E HN 0.504 nan 8.360 nan 0.000 0.420 197 W N 2.032 123.213 121.300 -0.199 0.000 4.558 197 W HA 0.157 4.817 4.660 0.000 0.000 0.167 197 W C -0.368 176.096 176.519 -0.092 0.000 3.435 197 W CA -0.274 57.019 57.345 -0.087 0.000 1.301 197 W CB -0.496 28.909 29.460 -0.092 0.000 2.030 197 W HN 0.078 nan 8.180 nan 0.000 0.464 198 Y N 1.046 121.040 120.300 -0.510 0.000 2.260 198 Y HA 0.225 4.775 4.550 0.000 0.000 0.339 198 Y C 0.087 175.882 175.900 -0.174 0.000 1.317 198 Y CA -0.018 57.819 58.100 -0.439 0.000 1.514 198 Y CB -0.074 37.971 38.460 -0.691 0.000 1.382 198 Y HN -0.139 nan 8.280 nan 0.000 0.581 199 Y N 0.778 121.264 120.300 0.310 0.000 2.568 199 Y HA 0.099 4.649 4.550 0.000 0.000 0.338 199 Y C 0.453 176.497 175.900 0.239 0.000 1.245 199 Y CA -0.301 58.001 58.100 0.338 0.000 1.667 199 Y CB -0.370 38.318 38.460 0.379 0.000 1.568 199 Y HN 0.420 nan 8.280 nan 0.000 0.471 200 E N 2.911 123.315 120.200 0.341 0.000 2.289 200 E HA 0.396 4.746 4.350 0.000 0.000 0.278 200 E C -0.643 176.119 176.600 0.270 0.000 1.032 200 E CA -0.511 56.067 56.400 0.295 0.000 0.854 200 E CB 0.804 30.776 29.700 0.454 0.000 1.046 200 E HN 0.439 nan 8.360 nan 0.000 0.409 201 V N 1.753 121.793 119.914 0.210 0.000 3.158 201 V HA 0.630 4.751 4.120 0.000 0.000 0.315 201 V C -0.300 175.876 176.094 0.136 0.000 1.148 201 V CA -0.983 61.419 62.300 0.170 0.000 1.042 201 V CB 1.643 33.556 31.823 0.149 0.000 1.101 201 V HN 0.589 nan 8.190 nan 0.000 0.448 202 I N 1.721 122.351 120.570 0.100 0.000 2.410 202 I HA 0.467 4.637 4.170 0.000 0.000 0.286 202 I C -0.710 175.423 176.117 0.027 0.000 1.009 202 I CA -0.402 60.951 61.300 0.088 0.000 1.111 202 I CB 1.732 39.791 38.000 0.097 0.000 1.262 202 I HN 0.508 nan 8.210 nan 0.000 0.443 203 I N 6.744 127.335 120.570 0.035 0.000 2.371 203 I HA 0.093 4.263 4.170 0.000 0.000 0.290 203 I C 1.196 177.354 176.117 0.068 0.000 1.028 203 I CA -0.196 61.092 61.300 -0.021 0.000 1.345 203 I CB 1.460 39.429 38.000 -0.051 0.000 1.407 203 I HN 0.499 nan 8.210 nan 0.000 0.501 204 V N 2.764 122.682 119.914 0.007 0.000 3.621 204 V HA 0.391 4.511 4.120 0.000 0.000 0.263 204 V C 0.577 176.689 176.094 0.029 0.000 1.272 204 V CA 0.111 62.442 62.300 0.051 0.000 1.080 204 V CB -0.071 31.755 31.823 0.005 0.000 0.816 204 V HN 0.875 nan 8.190 nan 0.000 0.451 205 R N -0.512 119.921 120.500 -0.113 0.000 2.664 205 R HA 0.672 5.013 4.340 0.000 0.000 0.266 205 R C -2.501 173.580 176.300 -0.365 0.000 1.046 205 R CA -0.372 55.579 56.100 -0.247 0.000 0.885 205 R CB 2.622 32.575 30.300 -0.580 0.000 1.254 205 R HN 0.048 nan 8.270 nan 0.000 0.465 206 V N 2.600 122.234 119.914 -0.467 0.000 2.623 206 V HA 0.457 4.578 4.120 0.000 0.000 0.304 206 V C -0.883 175.120 176.094 -0.151 0.000 1.054 206 V CA -0.729 61.343 62.300 -0.379 0.000 0.882 206 V CB 1.976 33.395 31.823 -0.674 0.000 1.002 206 V HN 0.791 nan 8.190 nan 0.000 0.424 207 E N 4.479 124.645 120.200 -0.057 0.000 2.256 207 E HA 0.637 4.988 4.350 0.000 0.000 0.267 207 E C -1.426 175.166 176.600 -0.014 0.000 0.892 207 E CA -0.873 55.517 56.400 -0.018 0.000 0.775 207 E CB 2.764 32.483 29.700 0.032 0.000 1.207 207 E HN 0.378 nan 8.360 nan 0.000 0.420 208 I N 2.838 123.408 120.570 0.000 0.000 2.410 208 I HA 0.195 4.365 4.170 0.000 0.000 0.286 208 I C -0.190 175.952 176.117 0.042 0.000 1.009 208 I CA -0.765 60.549 61.300 0.023 0.000 1.111 208 I CB 0.951 38.960 38.000 0.015 0.000 1.262 208 I HN 0.580 nan 8.210 nan 0.000 0.443 209 N N 5.194 123.935 118.700 0.068 0.000 2.707 209 N HA -0.223 4.517 4.740 0.000 0.000 0.253 209 N C 1.251 176.786 175.510 0.042 0.000 0.998 209 N CA 1.372 54.463 53.050 0.067 0.000 0.751 209 N CB -0.682 37.850 38.487 0.076 0.000 0.920 209 N HN 1.124 nan 8.380 nan 0.000 0.539 210 G N -1.161 107.658 108.800 0.032 0.000 2.234 210 G HA2 -0.388 3.572 3.960 0.000 0.000 0.260 210 G HA3 -0.388 3.572 3.960 0.000 0.000 0.260 210 G C -0.005 174.899 174.900 0.007 0.000 0.987 210 G CA 0.632 45.745 45.100 0.023 0.000 0.625 210 G HN 0.665 nan 8.290 nan 0.000 0.532 211 Q N 1.122 120.926 119.800 0.006 0.000 2.294 211 Q HA 0.424 4.765 4.340 0.000 0.000 0.257 211 Q C -0.439 175.552 176.000 -0.015 0.000 0.955 211 Q CA -0.579 55.221 55.803 -0.006 0.000 0.936 211 Q CB 0.546 29.282 28.738 -0.003 0.000 1.188 211 Q HN 0.271 nan 8.270 nan 0.000 0.420 212 D N 3.509 123.891 120.400 -0.029 0.000 2.458 212 D HA -0.072 4.568 4.640 0.000 0.000 0.243 212 D C 0.646 176.944 176.300 -0.005 0.000 1.146 212 D CA -0.025 53.953 54.000 -0.038 0.000 0.877 212 D CB 0.930 41.696 40.800 -0.057 0.000 1.176 212 D HN 0.556 nan 8.370 nan 0.000 0.461 213 L N 3.460 124.698 121.223 0.025 0.000 2.201 213 L HA -0.052 4.288 4.340 0.000 0.000 0.212 213 L C 1.395 178.311 176.870 0.077 0.000 1.105 213 L CA 1.084 55.965 54.840 0.068 0.000 0.775 213 L CB -0.932 41.209 42.059 0.137 0.000 0.913 213 L HN 0.741 nan 8.230 nan 0.000 0.440 214 K N -0.699 119.751 120.400 0.083 0.000 3.167 214 K HA -0.205 4.115 4.320 0.000 0.000 0.272 214 K C -0.470 176.126 176.600 -0.007 0.000 1.137 214 K CA 0.841 57.142 56.287 0.024 0.000 0.800 214 K CB -1.504 30.993 32.500 -0.005 0.000 1.253 214 K HN 0.332 nan 8.250 nan 0.000 0.497 215 M N 0.064 119.652 119.600 -0.020 0.000 2.598 215 M HA 0.267 4.747 4.480 0.000 0.000 0.317 215 M C 0.281 176.415 176.300 -0.277 0.000 1.201 215 M CA -1.020 54.168 55.300 -0.187 0.000 0.971 215 M CB 0.906 33.311 32.600 -0.325 0.000 1.657 215 M HN 0.122 nan 8.290 nan 0.000 0.470 216 D N 1.438 121.688 120.400 -0.249 0.000 2.520 216 D HA -0.043 4.598 4.640 0.000 0.000 0.243 216 D C 1.135 177.202 176.300 -0.387 0.000 1.160 216 D CA -0.094 53.770 54.000 -0.227 0.000 0.877 216 D CB 0.874 41.572 40.800 -0.169 0.000 1.150 216 D HN 0.807 nan 8.370 nan 0.000 0.494 217 c N 3.981 122.417 118.600 -0.272 0.000 2.419 217 c HA -0.004 4.566 4.570 0.000 0.000 0.283 217 c C 2.164 176.162 174.090 -0.153 0.000 1.373 217 c CA -0.040 56.139 56.329 -0.251 0.000 1.781 217 c CB -0.615 41.932 42.510 0.062 0.000 1.886 217 c HN 0.636 nan 8.230 nan 0.000 0.520 218 K N 0.896 121.240 120.400 -0.093 0.000 2.103 218 K HA -0.142 4.178 4.320 0.000 0.000 0.207 218 K C 2.162 178.748 176.600 -0.022 0.000 1.048 218 K CA 1.751 58.049 56.287 0.018 0.000 0.930 218 K CB -0.184 32.354 32.500 0.063 0.000 0.716 218 K HN 0.577 nan 8.250 nan 0.000 0.444 219 E N 0.076 120.154 120.200 -0.204 0.000 2.160 219 E HA -0.200 4.151 4.350 0.000 0.000 0.195 219 E C 1.804 178.383 176.600 -0.035 0.000 0.991 219 E CA 1.351 57.637 56.400 -0.189 0.000 0.810 219 E CB -0.314 29.202 29.700 -0.308 0.000 0.742 219 E HN 0.572 nan 8.360 nan 0.000 0.466 220 Y N 0.556 120.883 120.300 0.045 0.000 2.497 220 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 220 Y C 1.360 177.292 175.900 0.053 0.000 1.137 220 Y CA 0.317 58.440 58.100 0.038 0.000 1.285 220 Y CB 0.181 38.648 38.460 0.012 0.000 0.991 220 Y HN 0.010 nan 8.280 nan 0.000 0.556 221 N N -1.075 117.748 118.700 0.205 0.000 2.365 221 N HA -0.006 4.734 4.740 0.000 0.000 0.257 221 N C -1.273 174.328 175.510 0.152 0.000 1.287 221 N CA -0.084 53.072 53.050 0.178 0.000 0.882 221 N CB 0.369 38.977 38.487 0.203 0.000 1.250 221 N HN 0.176 nan 8.380 nan 0.000 0.507 222 Y N 2.920 123.156 120.300 -0.106 0.000 2.434 222 Y HA 0.195 4.745 4.550 0.000 0.000 0.341 222 Y C 0.539 176.285 175.900 -0.257 0.000 0.965 222 Y CA -1.178 56.691 58.100 -0.384 0.000 1.205 222 Y CB 0.494 38.725 38.460 -0.382 0.000 1.121 222 Y HN -0.004 nan 8.280 nan 0.000 0.507 223 D N 3.605 123.674 120.400 -0.552 0.000 2.369 223 D HA 0.095 4.735 4.640 0.000 0.000 0.211 223 D C -0.330 176.018 176.300 0.079 0.000 1.077 223 D CA 0.150 53.921 54.000 -0.382 0.000 0.842 223 D CB 0.189 40.822 40.800 -0.279 0.000 0.947 223 D HN 0.594 nan 8.370 nan 0.000 0.509 224 K N -1.781 118.642 120.400 0.037 0.000 2.615 224 K HA 0.587 4.908 4.320 0.000 0.000 0.291 224 K C -1.587 175.042 176.600 0.049 0.000 1.017 224 K CA -0.818 55.548 56.287 0.132 0.000 0.882 224 K CB 1.252 33.866 32.500 0.189 0.000 1.522 224 K HN -0.180 nan 8.250 nan 0.000 0.412 225 S N 0.938 116.685 115.700 0.079 0.000 2.532 225 S HA 0.680 5.150 4.470 0.000 0.000 0.299 225 S C -0.564 174.061 174.600 0.041 0.000 1.105 225 S CA -0.846 57.380 58.200 0.043 0.000 1.018 225 S CB 0.668 63.911 63.200 0.071 0.000 1.021 225 S HN 0.588 nan 8.310 nan 0.000 0.483 226 I N -0.918 119.651 120.570 -0.001 0.000 2.969 226 I HA 0.778 4.949 4.170 0.000 0.000 0.307 226 I C -1.305 174.871 176.117 0.099 0.000 1.149 226 I CA -1.312 60.009 61.300 0.036 0.000 1.008 226 I CB 1.873 39.794 38.000 -0.132 0.000 1.232 226 I HN 0.270 nan 8.210 nan 0.000 0.435 227 V N 2.711 122.750 119.914 0.208 0.000 2.370 227 V HA 0.431 4.551 4.120 0.000 0.000 0.279 227 V C -0.860 175.392 176.094 0.264 0.000 1.029 227 V CA 0.092 62.534 62.300 0.237 0.000 0.870 227 V CB 0.879 32.846 31.823 0.241 0.000 0.984 227 V HN 0.764 nan 8.190 nan 0.000 0.451 228 D N 2.888 123.392 120.400 0.173 0.000 2.336 228 D HA 0.209 4.849 4.640 0.000 0.000 0.248 228 D C 1.116 177.466 176.300 0.084 0.000 1.326 228 D CA 0.005 54.077 54.000 0.119 0.000 0.973 228 D CB 1.765 42.602 40.800 0.061 0.000 1.255 228 D HN 0.479 nan 8.370 nan 0.000 0.558 229 S N 1.210 116.943 115.700 0.055 0.000 2.442 229 S HA -0.067 4.404 4.470 0.000 0.000 0.236 229 S C 1.856 176.475 174.600 0.031 0.000 1.007 229 S CA 0.874 59.091 58.200 0.028 0.000 0.965 229 S CB -0.080 63.090 63.200 -0.049 0.000 0.773 229 S HN 0.406 nan 8.310 nan 0.000 0.504 230 G N 0.356 109.157 108.800 0.001 0.000 2.985 230 G HA2 0.280 4.240 3.960 0.000 0.000 0.209 230 G HA3 0.280 4.240 3.960 0.000 0.000 0.209 230 G C 0.099 175.000 174.900 0.002 0.000 1.165 230 G CA 0.047 45.131 45.100 -0.026 0.000 0.776 230 G HN 0.477 nan 8.290 nan 0.000 0.541 231 T N 0.029 114.600 114.554 0.027 0.000 2.797 231 T HA 0.366 4.716 4.350 0.000 0.000 0.279 231 T C 1.291 176.022 174.700 0.053 0.000 0.991 231 T CA -0.370 61.748 62.100 0.028 0.000 0.979 231 T CB 1.949 70.824 68.868 0.011 0.000 0.943 231 T HN -0.037 nan 8.240 nan 0.000 0.444 232 T N 3.154 117.738 114.554 0.050 0.000 2.770 232 T HA -0.007 4.343 4.350 0.000 0.000 0.263 232 T C 1.075 175.806 174.700 0.052 0.000 1.039 232 T CA 0.943 63.081 62.100 0.063 0.000 1.142 232 T CB -0.059 68.839 68.868 0.051 0.000 0.868 232 T HN 0.394 nan 8.240 nan 0.000 0.435 233 N N 1.118 119.832 118.700 0.022 0.000 2.463 233 N HA 0.370 5.110 4.740 0.000 0.000 0.270 233 N C -0.759 174.755 175.510 0.006 0.000 1.205 233 N CA -0.752 52.297 53.050 -0.002 0.000 0.974 233 N CB 0.381 38.843 38.487 -0.040 0.000 1.197 233 N HN 0.080 nan 8.380 nan 0.000 0.504 234 L N 1.393 122.612 121.223 -0.006 0.000 2.369 234 L HA 0.253 4.593 4.340 0.000 0.000 0.279 234 L C -0.187 176.671 176.870 -0.020 0.000 1.108 234 L CA 0.192 55.031 54.840 -0.001 0.000 0.852 234 L CB -0.201 41.857 42.059 -0.001 0.000 1.169 234 L HN 0.373 nan 8.230 nan 0.000 0.452 235 R N 5.962 126.452 120.500 -0.016 0.000 2.514 235 R HA 0.739 5.080 4.340 0.000 0.000 0.301 235 R C -1.279 175.023 176.300 0.003 0.000 0.962 235 R CA -0.808 55.272 56.100 -0.033 0.000 0.882 235 R CB 1.518 31.781 30.300 -0.062 0.000 1.143 235 R HN 0.594 nan 8.270 nan 0.000 0.452 236 L N 3.129 124.374 121.223 0.037 0.000 2.401 236 L HA 0.483 4.823 4.340 0.000 0.000 0.266 236 L C -2.414 174.511 176.870 0.091 0.000 0.991 236 L CA -2.700 52.203 54.840 0.105 0.000 0.818 236 L CB 2.556 44.745 42.059 0.217 0.000 1.321 236 L HN 0.275 nan 8.230 nan 0.000 0.413 237 P HA -0.035 nan 4.420 nan 0.000 0.265 237 P C 0.337 177.723 177.300 0.143 0.000 1.187 237 P CA 0.049 63.201 63.100 0.086 0.000 0.766 237 P CB 0.657 32.437 31.700 0.133 0.000 0.820 238 K N 3.676 124.145 120.400 0.114 0.000 2.090 238 K HA -0.334 3.986 4.320 0.000 0.000 0.218 238 K C 1.749 178.466 176.600 0.194 0.000 1.055 238 K CA 2.313 58.691 56.287 0.150 0.000 0.941 238 K CB -0.200 32.363 32.500 0.106 0.000 0.722 238 K HN 0.135 nan 8.250 nan 0.000 0.458 239 K N 0.060 120.545 120.400 0.142 0.000 2.057 239 K HA -0.098 4.223 4.320 0.000 0.000 0.207 239 K C 1.808 178.473 176.600 0.108 0.000 1.049 239 K CA 1.507 57.852 56.287 0.097 0.000 0.931 239 K CB 0.010 32.537 32.500 0.044 0.000 0.714 239 K HN 0.099 nan 8.250 nan 0.000 0.440 240 V N 0.376 120.381 119.914 0.152 0.000 2.407 240 V HA -0.138 3.982 4.120 0.000 0.000 0.245 240 V C 1.936 178.132 176.094 0.170 0.000 1.041 240 V CA 1.589 63.996 62.300 0.180 0.000 1.040 240 V CB -0.612 31.360 31.823 0.247 0.000 0.671 240 V HN 0.289 nan 8.190 nan 0.000 0.455 241 F N 1.640 121.630 119.950 0.067 0.000 2.095 241 F HA -0.218 4.309 4.527 0.000 0.000 0.298 241 F C 2.355 178.194 175.800 0.065 0.000 1.104 241 F CA 2.259 60.298 58.000 0.065 0.000 1.232 241 F CB -0.275 38.762 39.000 0.062 0.000 0.987 241 F HN 0.203 nan 8.300 nan 0.000 0.475 242 E N 0.188 120.413 120.200 0.043 0.000 2.085 242 E HA -0.210 4.140 4.350 0.000 0.000 0.194 242 E C 2.358 178.877 176.600 -0.136 0.000 0.994 242 E CA 1.221 57.574 56.400 -0.079 0.000 0.801 242 E CB -0.481 29.251 29.700 0.053 0.000 0.743 242 E HN 0.513 nan 8.360 nan 0.000 0.453 243 A N 1.287 124.072 122.820 -0.059 0.000 1.898 243 A HA -0.063 4.257 4.320 0.000 0.000 0.216 243 A C 2.366 179.897 177.584 -0.088 0.000 1.181 243 A CA 1.548 53.553 52.037 -0.054 0.000 0.620 243 A CB -0.638 18.364 19.000 0.003 0.000 0.819 243 A HN 0.291 nan 8.150 nan 0.000 0.442 244 A N -0.487 122.278 122.820 -0.093 0.000 1.858 244 A HA -0.033 4.287 4.320 0.000 0.000 0.216 244 A C 2.237 179.714 177.584 -0.177 0.000 1.190 244 A CA 1.870 53.844 52.037 -0.104 0.000 0.617 244 A CB -1.044 17.913 19.000 -0.072 0.000 0.827 244 A HN 0.391 nan 8.150 nan 0.000 0.443 245 V N 0.435 120.147 119.914 -0.336 0.000 2.343 245 V HA -0.294 3.826 4.120 0.000 0.000 0.247 245 V C 2.562 178.393 176.094 -0.439 0.000 1.051 245 V CA 2.481 64.528 62.300 -0.420 0.000 1.036 245 V CB -0.720 30.736 31.823 -0.612 0.000 0.654 245 V HN 0.759 nan 8.190 nan 0.000 0.451 246 K N 0.038 120.245 120.400 -0.321 0.000 2.020 246 K HA -0.256 4.064 4.320 0.000 0.000 0.212 246 K C 2.450 178.925 176.600 -0.208 0.000 1.050 246 K CA 2.207 58.341 56.287 -0.254 0.000 0.929 246 K CB -0.461 31.941 32.500 -0.162 0.000 0.714 246 K HN 0.373 nan 8.250 nan 0.000 0.443 247 S N 0.063 115.674 115.700 -0.148 0.000 2.368 247 S HA -0.054 4.416 4.470 0.000 0.000 0.224 247 S C 1.906 176.464 174.600 -0.070 0.000 1.029 247 S CA 1.175 59.323 58.200 -0.088 0.000 0.988 247 S CB -0.277 62.892 63.200 -0.051 0.000 0.838 247 S HN 0.379 nan 8.310 nan 0.000 0.462 248 I N 1.144 121.666 120.570 -0.079 0.000 2.226 248 I HA -0.199 3.972 4.170 0.000 0.000 0.245 248 I C 2.578 178.689 176.117 -0.010 0.000 1.100 248 I CA 1.257 62.580 61.300 0.039 0.000 1.374 248 I CB -0.282 37.814 38.000 0.159 0.000 1.057 248 I HN 0.259 nan 8.210 nan 0.000 0.413 249 K N 0.849 121.048 120.400 -0.335 0.000 2.032 249 K HA -0.180 4.140 4.320 0.000 0.000 0.209 249 K C 2.300 178.835 176.600 -0.107 0.000 1.048 249 K CA 1.638 57.715 56.287 -0.350 0.000 0.927 249 K CB -0.317 31.825 32.500 -0.597 0.000 0.712 249 K HN 0.318 nan 8.250 nan 0.000 0.441 250 A N 1.412 124.164 122.820 -0.114 0.000 1.908 250 A HA -0.159 4.161 4.320 0.000 0.000 0.218 250 A C 2.346 179.915 177.584 -0.025 0.000 1.181 250 A CA 2.011 54.010 52.037 -0.064 0.000 0.627 250 A CB -0.709 18.253 19.000 -0.064 0.000 0.818 250 A HN 0.370 nan 8.150 nan 0.000 0.445 251 A N -0.013 122.808 122.820 0.001 0.000 1.969 251 A HA -0.006 4.315 4.320 0.000 0.000 0.218 251 A C 2.223 179.817 177.584 0.018 0.000 1.169 251 A CA 1.969 54.023 52.037 0.030 0.000 0.635 251 A CB -0.668 18.377 19.000 0.076 0.000 0.810 251 A HN 1.045 nan 8.150 nan 0.000 0.445 252 S N -0.047 115.666 115.700 0.021 0.000 2.597 252 S HA 0.060 4.531 4.470 0.000 0.000 0.224 252 S C 1.429 176.003 174.600 -0.043 0.000 0.955 252 S CA 0.656 58.811 58.200 -0.074 0.000 0.933 252 S CB -0.452 62.661 63.200 -0.144 0.000 0.788 252 S HN 0.747 nan 8.310 nan 0.000 0.488 253 S N 1.920 117.603 115.700 -0.028 0.000 2.507 253 S HA -0.155 4.315 4.470 0.000 0.000 0.235 253 S C 1.943 176.495 174.600 -0.080 0.000 0.988 253 S CA 1.201 59.374 58.200 -0.044 0.000 0.944 253 S CB -1.479 61.697 63.200 -0.041 0.000 0.762 253 S HN 0.778 nan 8.310 nan 0.000 0.526 254 T N -0.528 113.978 114.554 -0.081 0.000 2.897 254 T HA -0.019 4.332 4.350 0.000 0.000 0.271 254 T C 0.445 175.071 174.700 -0.124 0.000 1.084 254 T CA 0.794 62.844 62.100 -0.085 0.000 1.123 254 T CB -0.480 68.348 68.868 -0.066 0.000 0.865 254 T HN 0.612 nan 8.240 nan 0.000 0.496 255 E N 0.775 120.858 120.200 -0.194 0.000 2.222 255 E HA 0.452 4.802 4.350 0.000 0.000 0.267 255 E C -0.905 175.300 176.600 -0.658 0.000 0.884 255 E CA -1.079 55.086 56.400 -0.392 0.000 0.764 255 E CB 1.465 30.936 29.700 -0.382 0.000 1.169 255 E HN 0.028 nan 8.360 nan 0.000 0.413 256 K N 2.292 122.323 120.400 -0.615 0.000 2.159 256 K HA 0.514 4.835 4.320 0.000 0.000 0.266 256 K C -0.714 175.461 176.600 -0.708 0.000 0.975 256 K CA -0.387 55.614 56.287 -0.476 0.000 0.865 256 K CB 0.652 33.045 32.500 -0.178 0.000 1.087 256 K HN 0.358 nan 8.250 nan 0.000 0.446 257 F N 1.704 121.734 119.950 0.134 0.000 2.579 257 F HA 0.427 4.955 4.527 0.000 0.000 0.324 257 F C -1.775 174.120 175.800 0.158 0.000 1.058 257 F CA -2.400 55.591 58.000 -0.016 0.000 0.944 257 F CB 1.079 39.843 39.000 -0.395 0.000 1.245 257 F HN 0.301 nan 8.300 nan 0.000 0.477 258 P HA 0.107 nan 4.420 nan 0.000 0.271 258 P C 0.007 177.539 177.300 0.388 0.000 1.218 258 P CA 0.018 63.270 63.100 0.254 0.000 0.780 258 P CB 0.749 32.547 31.700 0.163 0.000 0.901 259 D N 2.102 122.712 120.400 0.351 0.000 2.200 259 D HA -0.217 4.423 4.640 0.000 0.000 0.192 259 D C 2.142 178.648 176.300 0.343 0.000 1.008 259 D CA 2.374 56.593 54.000 0.365 0.000 0.872 259 D CB -0.541 40.390 40.800 0.219 0.000 0.923 259 D HN 0.594 nan 8.370 nan 0.000 0.447 260 G N -0.819 108.128 108.800 0.246 0.000 2.432 260 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 260 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 260 G C 1.428 176.440 174.900 0.186 0.000 1.135 260 G CA 0.618 45.834 45.100 0.194 0.000 0.767 260 G HN 0.363 nan 8.290 nan 0.000 0.550 261 F N 0.562 120.520 119.950 0.013 0.000 2.095 261 F HA -0.076 4.451 4.527 0.000 0.000 0.298 261 F C 2.208 177.925 175.800 -0.139 0.000 1.104 261 F CA 1.340 59.248 58.000 -0.154 0.000 1.232 261 F CB -0.379 38.386 39.000 -0.393 0.000 0.987 261 F HN 0.230 nan 8.300 nan 0.000 0.475 262 W N 0.559 121.789 121.300 -0.117 0.000 2.465 262 W HA 0.002 4.662 4.660 0.000 0.000 0.268 262 W C 1.752 178.376 176.519 0.175 0.000 1.242 262 W CA 0.437 57.640 57.345 -0.237 0.000 1.248 262 W CB -0.456 28.954 29.460 -0.084 0.000 1.118 262 W HN 0.001 nan 8.180 nan 0.000 0.587 263 L N 0.380 121.809 121.223 0.343 0.000 2.591 263 L HA 0.276 4.616 4.340 0.000 0.000 0.228 263 L C 1.906 178.897 176.870 0.201 0.000 1.133 263 L CA 0.655 55.676 54.840 0.302 0.000 0.880 263 L CB -0.944 41.244 42.059 0.215 0.000 1.033 263 L HN 0.247 nan 8.230 nan 0.000 0.450 264 G N 0.104 108.996 108.800 0.153 0.000 2.162 264 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 264 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 264 G C 0.753 175.692 174.900 0.065 0.000 0.976 264 G CA 0.711 45.860 45.100 0.082 0.000 0.655 264 G HN 0.490 nan 8.290 nan 0.000 0.533 265 E N -0.209 120.039 120.200 0.079 0.000 2.030 265 E HA 0.063 4.413 4.350 0.000 0.000 0.189 265 E C 1.290 177.939 176.600 0.081 0.000 0.974 265 E CA 0.481 56.928 56.400 0.077 0.000 0.807 265 E CB 0.018 29.769 29.700 0.085 0.000 0.771 265 E HN 0.671 nan 8.360 nan 0.000 0.451 266 Q N 1.107 120.971 119.800 0.106 0.000 2.293 266 Q HA 0.295 4.636 4.340 0.000 0.000 0.251 266 Q C -0.340 175.752 176.000 0.153 0.000 0.930 266 Q CA -0.295 55.575 55.803 0.111 0.000 0.893 266 Q CB 1.375 30.186 28.738 0.121 0.000 1.215 266 Q HN 0.148 nan 8.270 nan 0.000 0.425 267 L N 1.362 122.639 121.223 0.090 0.000 2.453 267 L HA 0.339 4.679 4.340 0.000 0.000 0.261 267 L C -0.288 176.573 176.870 -0.015 0.000 1.179 267 L CA -0.548 54.336 54.840 0.073 0.000 0.813 267 L CB 0.718 42.778 42.059 0.002 0.000 1.110 267 L HN 0.319 nan 8.230 nan 0.000 0.466 268 V N 0.604 120.449 119.914 -0.115 0.000 2.604 268 V HA 0.412 4.532 4.120 0.000 0.000 0.305 268 V C -0.538 175.276 176.094 -0.467 0.000 1.043 268 V CA -0.517 61.502 62.300 -0.468 0.000 0.888 268 V CB 1.900 33.145 31.823 -0.963 0.000 0.995 268 V HN 0.845 nan 8.190 nan 0.000 0.429 269 c N 4.019 122.261 118.600 -0.597 0.000 2.634 269 c HA 0.723 5.293 4.570 0.000 0.000 0.313 269 c C -0.864 172.910 174.090 -0.526 0.000 1.198 269 c CA -0.944 55.162 56.329 -0.372 0.000 1.605 269 c CB 1.659 44.048 42.510 -0.202 0.000 2.196 269 c HN 0.867 nan 8.230 nan 0.000 0.486 270 W N 0.832 122.143 121.300 0.020 0.000 2.950 270 W HA 0.389 5.049 4.660 0.000 0.000 0.340 270 W C -0.398 176.120 176.519 -0.000 0.000 1.139 270 W CA -0.549 56.801 57.345 0.008 0.000 1.188 270 W CB 1.030 30.487 29.460 -0.005 0.000 1.426 270 W HN 0.684 nan 8.180 nan 0.000 0.531 271 Q N 1.219 121.154 119.800 0.225 0.000 2.310 271 Q HA 0.167 4.507 4.340 0.000 0.000 0.315 271 Q C 0.531 176.611 176.000 0.132 0.000 1.081 271 Q CA 0.311 56.193 55.803 0.131 0.000 0.981 271 Q CB 0.540 29.339 28.738 0.103 0.000 1.184 271 Q HN 0.407 nan 8.270 nan 0.000 0.389 272 A N 2.413 125.287 122.820 0.089 0.000 2.591 272 A HA 0.239 4.559 4.320 0.000 0.000 0.244 272 A C 1.358 178.993 177.584 0.085 0.000 1.031 272 A CA 0.817 52.904 52.037 0.082 0.000 0.767 272 A CB -0.673 18.358 19.000 0.053 0.000 0.942 272 A HN 1.115 nan 8.150 nan 0.000 0.514 273 G N 1.661 110.522 108.800 0.103 0.000 2.179 273 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 273 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 273 G C 0.894 175.828 174.900 0.057 0.000 0.977 273 G CA 1.345 46.502 45.100 0.095 0.000 0.641 273 G HN 2.210 nan 8.290 nan 0.000 0.533 274 T N -1.299 113.272 114.554 0.028 0.000 3.145 274 T HA 0.414 4.764 4.350 0.000 0.000 0.255 274 T C 0.878 175.400 174.700 -0.297 0.000 1.039 274 T CA 0.903 62.972 62.100 -0.052 0.000 0.928 274 T CB 0.203 69.082 68.868 0.019 0.000 1.029 274 T HN 0.374 nan 8.240 nan 0.000 0.554 275 T N 5.949 120.245 114.554 -0.430 0.000 2.822 275 T HA 0.164 4.515 4.350 0.000 0.000 0.288 275 T C -2.231 171.732 174.700 -1.228 0.000 0.991 275 T CA -0.512 60.895 62.100 -1.155 0.000 1.176 275 T CB 0.642 68.656 68.868 -1.423 0.000 0.951 275 T HN 0.257 nan 8.240 nan 0.000 0.526 276 P HA 0.165 nan 4.420 nan 0.000 0.219 276 P C 0.206 177.312 177.300 -0.322 0.000 1.832 276 P CA -0.491 62.262 63.100 -0.578 0.000 1.014 276 P CB -0.263 31.180 31.700 -0.427 0.000 1.939 277 W N 2.241 123.447 121.300 -0.157 0.000 2.308 277 W HA -0.284 4.377 4.660 0.000 0.000 0.301 277 W C 2.040 178.615 176.519 0.092 0.000 1.220 277 W CA 1.586 58.899 57.345 -0.054 0.000 1.240 277 W CB -1.449 27.962 29.460 -0.081 0.000 1.142 277 W HN 0.312 nan 8.180 nan 0.000 0.521 278 N N 1.503 120.359 118.700 0.261 0.000 2.453 278 N HA -0.168 4.572 4.740 0.000 0.000 0.183 278 N C 1.443 177.030 175.510 0.130 0.000 1.041 278 N CA 1.768 54.926 53.050 0.180 0.000 0.900 278 N CB -0.970 37.572 38.487 0.092 0.000 0.961 278 N HN 0.429 nan 8.380 nan 0.000 0.443 279 I N -3.892 116.732 120.570 0.090 0.000 3.059 279 I HA 0.213 4.384 4.170 0.000 0.000 0.270 279 I C -0.375 175.723 176.117 -0.032 0.000 1.238 279 I CA -0.059 61.227 61.300 -0.024 0.000 1.478 279 I CB -0.221 37.698 38.000 -0.136 0.000 1.097 279 I HN -0.162 nan 8.210 nan 0.000 0.455 280 F N 3.836 123.887 119.950 0.168 0.000 2.384 280 F HA 0.505 5.032 4.527 0.000 0.000 0.338 280 F C -1.965 174.004 175.800 0.282 0.000 1.103 280 F CA -2.525 55.639 58.000 0.275 0.000 1.157 280 F CB 0.464 39.627 39.000 0.271 0.000 1.167 280 F HN -0.108 nan 8.300 nan 0.000 0.529 281 P HA 0.208 nan 4.420 nan 0.000 0.279 281 P C -0.778 176.777 177.300 0.426 0.000 1.252 281 P CA -0.332 62.984 63.100 0.361 0.000 0.811 281 P CB 1.512 33.368 31.700 0.259 0.000 1.035 282 V N -0.185 119.897 119.914 0.279 0.000 3.003 282 V HA 0.421 4.542 4.120 0.000 0.000 0.305 282 V C 0.123 176.333 176.094 0.193 0.000 1.078 282 V CA -0.378 62.075 62.300 0.255 0.000 1.083 282 V CB 0.080 31.995 31.823 0.154 0.000 1.039 282 V HN 0.292 nan 8.190 nan 0.000 0.481 283 I N 2.717 123.387 120.570 0.167 0.000 2.436 283 I HA 0.463 4.633 4.170 0.000 0.000 0.289 283 I C -0.127 175.996 176.117 0.010 0.000 1.010 283 I CA -0.162 61.173 61.300 0.058 0.000 1.098 283 I CB 1.929 39.935 38.000 0.010 0.000 1.266 283 I HN 0.702 nan 8.210 nan 0.000 0.434 284 S N 7.034 122.704 115.700 -0.050 0.000 2.473 284 S HA 0.645 5.115 4.470 0.000 0.000 0.307 284 S C -0.461 174.027 174.600 -0.186 0.000 1.094 284 S CA -0.629 57.483 58.200 -0.147 0.000 1.070 284 S CB 1.530 64.622 63.200 -0.180 0.000 1.019 284 S HN 0.357 nan 8.310 nan 0.000 0.480 285 L N 3.505 124.554 121.223 -0.291 0.000 2.313 285 L HA 0.502 4.842 4.340 0.000 0.000 0.283 285 L C -1.334 175.262 176.870 -0.456 0.000 1.013 285 L CA -0.794 53.857 54.840 -0.314 0.000 0.816 285 L CB 0.829 42.694 42.059 -0.324 0.000 1.236 285 L HN 0.617 nan 8.230 nan 0.000 0.419 286 Y N 3.763 123.789 120.300 -0.456 0.000 2.326 286 Y HA 0.485 5.036 4.550 0.000 0.000 0.337 286 Y C 0.108 175.696 175.900 -0.519 0.000 1.023 286 Y CA -0.328 57.471 58.100 -0.502 0.000 1.143 286 Y CB 1.207 39.423 38.460 -0.407 0.000 1.183 286 Y HN 0.359 nan 8.280 nan 0.000 0.485 287 L N 4.256 125.075 121.223 -0.673 0.000 2.334 287 L HA 0.471 4.811 4.340 0.000 0.000 0.273 287 L C 0.125 176.764 176.870 -0.385 0.000 1.013 287 L CA -1.047 53.424 54.840 -0.615 0.000 0.816 287 L CB 1.643 43.122 42.059 -0.967 0.000 1.278 287 L HN 0.623 nan 8.230 nan 0.000 0.431 288 M N 1.604 121.140 119.600 -0.106 0.000 2.251 288 M HA 0.165 4.645 4.480 0.000 0.000 0.343 288 M C 0.495 176.908 176.300 0.189 0.000 1.245 288 M CA 0.367 55.695 55.300 0.046 0.000 1.061 288 M CB 0.622 33.270 32.600 0.080 0.000 1.723 288 M HN 0.710 nan 8.290 nan 0.000 0.449 289 G N 3.221 112.184 108.800 0.271 0.000 2.557 289 G HA2 0.206 4.167 3.960 0.000 0.000 0.292 289 G HA3 0.206 4.167 3.960 0.000 0.000 0.292 289 G C 0.053 175.126 174.900 0.289 0.000 1.237 289 G CA -0.429 44.924 45.100 0.421 0.000 0.978 289 G HN 0.905 nan 8.290 nan 0.000 0.498 290 E N -1.574 118.786 120.200 0.268 0.000 2.385 290 E HA 0.053 4.403 4.350 0.000 0.000 0.194 290 E C 0.409 177.082 176.600 0.122 0.000 1.013 290 E CA 0.091 56.589 56.400 0.164 0.000 0.866 290 E CB 0.467 30.237 29.700 0.117 0.000 0.832 290 E HN 0.104 nan 8.360 nan 0.000 0.500 291 V N 1.621 121.622 119.914 0.145 0.000 2.617 291 V HA 0.091 4.211 4.120 0.000 0.000 0.298 291 V C 0.437 176.597 176.094 0.110 0.000 1.048 291 V CA -0.584 61.782 62.300 0.110 0.000 0.964 291 V CB 1.710 33.601 31.823 0.113 0.000 1.004 291 V HN 0.020 nan 8.190 nan 0.000 0.466 292 T N 4.805 119.408 114.554 0.081 0.000 2.905 292 T HA 0.025 4.375 4.350 0.000 0.000 0.299 292 T C 0.838 175.586 174.700 0.079 0.000 1.024 292 T CA 0.473 62.616 62.100 0.071 0.000 1.151 292 T CB -0.350 68.549 68.868 0.052 0.000 0.987 292 T HN 0.853 nan 8.240 nan 0.000 0.535 293 N N 1.129 119.876 118.700 0.079 0.000 2.741 293 N HA -0.151 4.589 4.740 0.000 0.000 0.250 293 N C -0.233 175.338 175.510 0.102 0.000 1.115 293 N CA 0.803 53.899 53.050 0.077 0.000 0.724 293 N CB -0.649 37.874 38.487 0.060 0.000 1.090 293 N HN 0.753 nan 8.380 nan 0.000 0.558 294 Q N 0.879 120.759 119.800 0.133 0.000 2.333 294 Q HA 0.551 4.891 4.340 0.000 0.000 0.267 294 Q C -0.533 175.596 176.000 0.216 0.000 1.012 294 Q CA -0.283 55.628 55.803 0.179 0.000 0.824 294 Q CB 1.744 30.605 28.738 0.206 0.000 1.290 294 Q HN 0.299 nan 8.270 nan 0.000 0.449 295 S N 2.923 118.769 115.700 0.243 0.000 2.715 295 S HA 0.882 5.352 4.470 0.000 0.000 0.307 295 S C -0.553 174.237 174.600 0.317 0.000 1.119 295 S CA -0.657 57.686 58.200 0.239 0.000 0.937 295 S CB 1.256 64.559 63.200 0.172 0.000 1.150 295 S HN 0.546 nan 8.310 nan 0.000 0.521 296 F N -1.239 118.729 119.950 0.029 0.000 2.629 296 F HA 0.888 5.416 4.527 0.000 0.000 0.316 296 F C -0.664 174.942 175.800 -0.323 0.000 1.081 296 F CA -1.388 56.481 58.000 -0.218 0.000 0.954 296 F CB 1.391 39.987 39.000 -0.673 0.000 1.337 296 F HN 0.893 nan 8.300 nan 0.000 0.474 297 R N 2.115 122.386 120.500 -0.382 0.000 2.670 297 R HA 0.823 5.164 4.340 0.000 0.000 0.289 297 R C -1.348 174.662 176.300 -0.483 0.000 0.965 297 R CA -0.933 54.691 56.100 -0.792 0.000 0.899 297 R CB 2.267 31.685 30.300 -1.470 0.000 1.173 297 R HN 0.963 nan 8.270 nan 0.000 0.456 298 I N -0.748 119.477 120.570 -0.574 0.000 2.441 298 I HA 0.560 4.730 4.170 0.000 0.000 0.295 298 I C -1.065 174.926 176.117 -0.210 0.000 0.994 298 I CA -0.663 60.347 61.300 -0.483 0.000 1.144 298 I CB 2.493 39.882 38.000 -1.018 0.000 1.314 298 I HN 0.545 nan 8.210 nan 0.000 0.445 299 T N 7.558 122.158 114.554 0.077 0.000 2.840 299 T HA 0.606 4.956 4.350 0.000 0.000 0.287 299 T C -0.209 174.609 174.700 0.197 0.000 0.991 299 T CA -0.419 61.734 62.100 0.087 0.000 0.964 299 T CB 1.348 70.226 68.868 0.017 0.000 0.954 299 T HN 0.656 nan 8.240 nan 0.000 0.438 300 I N 0.991 121.657 120.570 0.160 0.000 2.750 300 I HA 0.737 4.907 4.170 0.000 0.000 0.308 300 I C -0.824 175.382 176.117 0.148 0.000 1.016 300 I CA -1.307 60.054 61.300 0.102 0.000 1.098 300 I CB 1.228 39.314 38.000 0.144 0.000 1.279 300 I HN 0.415 nan 8.210 nan 0.000 0.454 301 L N 3.157 124.420 121.223 0.066 0.000 2.365 301 L HA 0.526 4.866 4.340 0.000 0.000 0.267 301 L C -1.486 175.273 176.870 -0.184 0.000 1.033 301 L CA -1.766 53.091 54.840 0.028 0.000 0.802 301 L CB 1.018 43.042 42.059 -0.059 0.000 1.267 301 L HN 0.441 nan 8.230 nan 0.000 0.457 302 P HA -0.154 nan 4.420 nan 0.000 0.222 302 P C 0.915 177.873 177.300 -0.570 0.000 1.147 302 P CA 1.126 63.596 63.100 -1.051 0.000 0.790 302 P CB 0.275 31.705 31.700 -0.449 0.000 0.780 303 Q N -0.446 119.045 119.800 -0.516 0.000 2.291 303 Q HA -0.159 4.182 4.340 0.000 0.000 0.206 303 Q C 2.232 178.077 176.000 -0.260 0.000 0.976 303 Q CA 1.467 56.898 55.803 -0.620 0.000 0.875 303 Q CB -0.496 27.753 28.738 -0.814 0.000 0.927 303 Q HN 0.305 nan 8.270 nan 0.000 0.450 304 Q N -1.544 118.142 119.800 -0.189 0.000 2.165 304 Q HA -0.052 4.289 4.340 0.000 0.000 0.197 304 Q C 1.244 177.266 176.000 0.037 0.000 0.952 304 Q CA 1.049 56.826 55.803 -0.043 0.000 0.848 304 Q CB 0.014 28.752 28.738 0.001 0.000 0.931 304 Q HN 0.697 nan 8.270 nan 0.000 0.470 305 Y N -1.648 118.671 120.300 0.033 0.000 2.466 305 Y HA 0.397 4.948 4.550 0.000 0.000 0.272 305 Y C -0.161 175.763 175.900 0.041 0.000 1.169 305 Y CA -0.307 57.802 58.100 0.014 0.000 1.285 305 Y CB 0.001 38.471 38.460 0.016 0.000 1.078 305 Y HN -0.176 nan 8.280 nan 0.000 0.523 306 L N 3.198 124.407 121.223 -0.024 0.000 2.283 306 L HA 0.430 4.770 4.340 0.000 0.000 0.281 306 L C 0.013 177.030 176.870 0.244 0.000 1.033 306 L CA -0.554 54.341 54.840 0.093 0.000 0.848 306 L CB 1.029 42.983 42.059 -0.175 0.000 1.226 306 L HN 0.100 nan 8.230 nan 0.000 0.429 307 R N 4.778 125.432 120.500 0.257 0.000 2.267 307 R HA 0.309 4.649 4.340 0.000 0.000 0.319 307 R C -2.382 174.098 176.300 0.301 0.000 1.067 307 R CA -1.430 54.809 56.100 0.232 0.000 0.936 307 R CB 0.910 31.291 30.300 0.134 0.000 1.006 307 R HN 0.202 nan 8.270 nan 0.000 0.452 308 P HA 0.029 nan 4.420 nan 0.000 0.271 308 P C -1.139 176.147 177.300 -0.023 0.000 1.216 308 P CA -0.114 63.011 63.100 0.043 0.000 0.771 308 P CB 1.045 32.779 31.700 0.057 0.000 0.864 309 V N 2.978 122.828 119.914 -0.108 0.000 2.789 309 V HA 0.278 4.398 4.120 0.000 0.000 0.311 309 V C 0.442 176.478 176.094 -0.097 0.000 1.073 309 V CA -0.794 61.467 62.300 -0.065 0.000 0.921 309 V CB 2.304 34.112 31.823 -0.026 0.000 1.009 309 V HN 0.450 nan 8.190 nan 0.000 0.426 317 D N 0.880 121.273 120.400 -0.012 0.000 2.449 317 D HA 0.388 5.028 4.640 0.000 0.000 0.250 317 D C -1.055 175.233 176.300 -0.020 0.000 1.050 317 D CA -0.338 53.663 54.000 0.001 0.000 1.024 317 D CB 1.002 41.793 40.800 -0.014 0.000 1.218 317 D HN 0.173 nan 8.370 nan 0.000 0.566 318 D N 0.420 120.829 120.400 0.015 0.000 2.317 318 D HA 0.298 4.938 4.640 0.000 0.000 0.234 318 D C -0.386 175.778 176.300 -0.227 0.000 1.112 318 D CA -0.067 53.880 54.000 -0.088 0.000 0.840 318 D CB 0.760 41.614 40.800 0.090 0.000 1.078 318 D HN 0.148 nan 8.370 nan 0.000 0.486 319 c N 2.512 120.820 118.600 -0.486 0.000 2.529 319 c HA 0.672 5.242 4.570 0.000 0.000 0.329 319 c C -0.722 172.973 174.090 -0.659 0.000 1.194 319 c CA -0.718 55.374 56.329 -0.394 0.000 1.779 319 c CB 0.381 42.775 42.510 -0.193 0.000 2.322 319 c HN 0.555 nan 8.230 nan 0.000 0.500 320 Y N 0.016 120.341 120.300 0.043 0.000 2.544 320 Y HA 0.491 5.041 4.550 0.000 0.000 0.342 320 Y C -0.080 175.902 175.900 0.136 0.000 1.062 320 Y CA -0.856 57.304 58.100 0.101 0.000 1.023 320 Y CB 1.286 39.832 38.460 0.143 0.000 1.308 320 Y HN 0.476 nan 8.280 nan 0.000 0.457 321 K N 1.558 122.131 120.400 0.288 0.000 2.123 321 K HA 0.418 4.738 4.320 0.000 0.000 0.259 321 K C -1.321 175.411 176.600 0.221 0.000 0.960 321 K CA -0.906 55.515 56.287 0.224 0.000 0.872 321 K CB 1.448 34.021 32.500 0.122 0.000 1.079 321 K HN 0.502 nan 8.250 nan 0.000 0.440 322 F N 1.908 121.745 119.950 -0.187 0.000 2.471 322 F HA 0.213 4.740 4.527 0.000 0.000 0.365 322 F C 0.353 176.126 175.800 -0.045 0.000 1.095 322 F CA -0.687 57.148 58.000 -0.276 0.000 1.174 322 F CB 0.501 38.983 39.000 -0.864 0.000 1.105 322 F HN 0.605 nan 8.300 nan 0.000 0.535 323 A N 7.842 130.513 122.820 -0.247 0.000 2.684 323 A HA 0.410 4.730 4.320 0.000 0.000 0.288 323 A C 0.028 177.422 177.584 -0.316 0.000 1.337 323 A CA -0.259 51.669 52.037 -0.181 0.000 0.946 323 A CB -1.023 17.968 19.000 -0.016 0.000 1.093 323 A HN 0.607 nan 8.150 nan 0.000 0.543 324 I N 1.329 121.454 120.570 -0.741 0.000 2.378 324 I HA 0.433 4.603 4.170 0.000 0.000 0.291 324 I C 0.060 176.099 176.117 -0.130 0.000 0.992 324 I CA -0.378 60.642 61.300 -0.466 0.000 1.154 324 I CB 2.125 39.768 38.000 -0.594 0.000 1.315 324 I HN 0.305 nan 8.210 nan 0.000 0.448 325 S N 4.215 119.885 115.700 -0.050 0.000 2.651 325 S HA 0.459 4.929 4.470 0.000 0.000 0.279 325 S C -0.929 173.308 174.600 -0.605 0.000 1.148 325 S CA -0.930 57.087 58.200 -0.305 0.000 0.837 325 S CB 1.991 65.069 63.200 -0.205 0.000 1.138 325 S HN 0.650 nan 8.310 nan 0.000 0.478 326 Q N 0.499 119.685 119.800 -1.024 0.000 2.299 326 Q HA 0.599 4.939 4.340 0.000 0.000 0.246 326 Q C -0.648 175.164 176.000 -0.313 0.000 0.935 326 Q CA -0.250 55.087 55.803 -0.776 0.000 0.887 326 Q CB 1.080 29.357 28.738 -0.768 0.000 1.223 326 Q HN 0.739 nan 8.270 nan 0.000 0.439 327 S N 0.647 116.244 115.700 -0.173 0.000 2.568 327 S HA 0.438 4.908 4.470 0.000 0.000 0.293 327 S C -0.165 174.378 174.600 -0.095 0.000 1.089 327 S CA -0.237 57.893 58.200 -0.116 0.000 0.945 327 S CB 1.534 64.677 63.200 -0.094 0.000 1.077 327 S HN 0.733 nan 8.310 nan 0.000 0.485 328 S N 0.570 116.210 115.700 -0.101 0.000 2.603 328 S HA 0.131 4.602 4.470 0.000 0.000 0.232 328 S C 0.674 175.174 174.600 -0.166 0.000 1.016 328 S CA 0.333 58.465 58.200 -0.113 0.000 0.976 328 S CB -0.019 63.137 63.200 -0.074 0.000 0.921 328 S HN 0.814 nan 8.310 nan 0.000 0.516 329 T N -1.466 112.994 114.554 -0.157 0.000 3.296 329 T HA 0.631 4.982 4.350 0.000 0.000 0.285 329 T C 0.865 175.452 174.700 -0.189 0.000 1.014 329 T CA 0.035 62.034 62.100 -0.168 0.000 0.920 329 T CB 0.084 68.876 68.868 -0.127 0.000 1.143 329 T HN 1.207 nan 8.240 nan 0.000 0.522 330 G N 1.236 109.920 108.800 -0.193 0.000 2.685 330 G HA2 -0.064 3.897 3.960 0.000 0.000 0.387 330 G HA3 -0.064 3.897 3.960 0.000 0.000 0.387 330 G C -0.429 174.421 174.900 -0.083 0.000 1.324 330 G CA -0.656 44.360 45.100 -0.141 0.000 0.878 330 G HN 0.494 nan 8.290 nan 0.000 0.527 331 T N 0.111 114.644 114.554 -0.036 0.000 2.884 331 T HA 0.479 4.830 4.350 0.000 0.000 0.298 331 T C 0.338 175.012 174.700 -0.043 0.000 0.998 331 T CA 0.212 62.304 62.100 -0.013 0.000 1.124 331 T CB 1.314 70.198 68.868 0.026 0.000 0.931 331 T HN 1.152 nan 8.240 nan 0.000 0.531 332 V N 5.191 125.084 119.914 -0.035 0.000 2.409 332 V HA 0.289 4.410 4.120 0.000 0.000 0.290 332 V C 0.030 176.130 176.094 0.010 0.000 1.017 332 V CA -0.681 61.600 62.300 -0.032 0.000 0.841 332 V CB 1.289 33.080 31.823 -0.053 0.000 1.003 332 V HN 0.910 nan 8.190 nan 0.000 0.426 333 M N 4.625 124.250 119.600 0.041 0.000 2.775 333 M HA 0.347 4.827 4.480 0.000 0.000 0.313 333 M C 1.038 177.398 176.300 0.102 0.000 1.429 333 M CA 0.198 55.544 55.300 0.078 0.000 1.494 333 M CB 0.291 32.955 32.600 0.106 0.000 1.274 333 M HN 0.777 nan 8.290 nan 0.000 0.491 334 G N 0.911 109.759 108.800 0.080 0.000 2.509 334 G HA2 0.467 4.428 3.960 0.000 0.000 0.269 334 G HA3 0.467 4.428 3.960 0.000 0.000 0.269 334 G C 0.928 175.895 174.900 0.111 0.000 1.416 334 G CA -0.004 45.146 45.100 0.083 0.000 1.052 334 G HN 0.688 nan 8.290 nan 0.000 0.542 335 A N -1.452 121.438 122.820 0.115 0.000 2.032 335 A HA -0.047 4.273 4.320 0.000 0.000 0.221 335 A C 2.521 180.182 177.584 0.129 0.000 1.165 335 A CA 2.054 54.176 52.037 0.142 0.000 0.645 335 A CB -0.687 18.441 19.000 0.212 0.000 0.807 335 A HN 0.478 nan 8.150 nan 0.000 0.453 336 V N 0.284 120.264 119.914 0.111 0.000 2.287 336 V HA -0.277 3.843 4.120 0.000 0.000 0.248 336 V C 2.436 178.606 176.094 0.126 0.000 1.053 336 V CA 1.976 64.341 62.300 0.107 0.000 1.027 336 V CB -0.558 31.320 31.823 0.092 0.000 0.646 336 V HN 0.548 nan 8.190 nan 0.000 0.447 337 I N -0.681 119.984 120.570 0.158 0.000 2.233 337 I HA -0.198 3.972 4.170 0.000 0.000 0.243 337 I C 2.415 178.732 176.117 0.332 0.000 1.093 337 I CA 1.867 63.319 61.300 0.254 0.000 1.380 337 I CB -0.895 37.244 38.000 0.231 0.000 1.067 337 I HN 0.312 nan 8.210 nan 0.000 0.413 338 M N -0.083 119.667 119.600 0.251 0.000 2.296 338 M HA -0.173 4.307 4.480 0.000 0.000 0.265 338 M C 1.794 178.162 176.300 0.114 0.000 1.064 338 M CA 1.397 56.838 55.300 0.234 0.000 1.109 338 M CB -0.462 32.219 32.600 0.135 0.000 1.396 338 M HN 0.194 nan 8.290 nan 0.000 0.430 339 E N 0.104 120.332 120.200 0.046 0.000 2.418 339 E HA -0.068 4.283 4.350 0.000 0.000 0.197 339 E C 1.962 178.487 176.600 -0.125 0.000 1.026 339 E CA 0.576 56.973 56.400 -0.005 0.000 0.862 339 E CB -0.125 29.607 29.700 0.053 0.000 0.799 339 E HN 0.602 nan 8.360 nan 0.000 0.518 340 G N 0.048 108.611 108.800 -0.395 0.000 2.712 340 G HA2 0.005 3.966 3.960 0.000 0.000 0.212 340 G HA3 0.005 3.966 3.960 0.000 0.000 0.212 340 G C 0.190 174.395 174.900 -1.158 0.000 1.142 340 G CA 0.117 44.622 45.100 -0.991 0.000 0.789 340 G HN 0.024 nan 8.290 nan 0.000 0.535 341 F N -2.553 117.422 119.950 0.043 0.000 2.613 341 F HA 0.462 4.989 4.527 0.000 0.000 0.314 341 F C -0.993 174.867 175.800 0.100 0.000 1.075 341 F CA -1.681 56.362 58.000 0.072 0.000 0.945 341 F CB 1.544 40.634 39.000 0.150 0.000 1.310 341 F HN -0.125 nan 8.300 nan 0.000 0.467 342 Y N 2.295 122.675 120.300 0.134 0.000 2.350 342 Y HA 0.641 5.191 4.550 0.000 0.000 0.340 342 Y C -0.914 174.874 175.900 -0.187 0.000 1.006 342 Y CA -1.387 56.703 58.100 -0.017 0.000 1.166 342 Y CB 0.872 39.327 38.460 -0.009 0.000 1.168 342 Y HN 0.299 nan 8.280 nan 0.000 0.502 343 V N 7.362 126.972 119.914 -0.508 0.000 2.409 343 V HA 0.383 4.503 4.120 0.000 0.000 0.291 343 V C -0.771 174.739 176.094 -0.973 0.000 1.020 343 V CA -0.990 60.811 62.300 -0.831 0.000 0.848 343 V CB 1.501 32.920 31.823 -0.672 0.000 0.990 343 V HN 0.536 nan 8.190 nan 0.000 0.430 344 V N 5.643 124.900 119.914 -1.095 0.000 2.347 344 V HA 0.437 4.558 4.120 0.000 0.000 0.280 344 V C -0.503 175.042 176.094 -0.916 0.000 1.021 344 V CA -0.338 61.453 62.300 -0.849 0.000 0.847 344 V CB 1.235 32.678 31.823 -0.634 0.000 0.990 344 V HN 0.720 nan 8.190 nan 0.000 0.444 345 F N 2.929 122.342 119.950 -0.895 0.000 2.384 345 F HA 0.295 4.823 4.527 0.000 0.000 0.359 345 F C 0.745 176.164 175.800 -0.635 0.000 1.143 345 F CA -0.466 56.941 58.000 -0.988 0.000 1.216 345 F CB 0.481 38.348 39.000 -1.890 0.000 1.512 345 F HN 0.424 nan 8.300 nan 0.000 0.573 346 D N 2.831 123.102 120.400 -0.216 0.000 2.517 346 D HA 0.122 4.762 4.640 0.000 0.000 0.220 346 D C 1.368 177.683 176.300 0.026 0.000 1.158 346 D CA 0.059 54.006 54.000 -0.088 0.000 0.992 346 D CB 0.309 41.060 40.800 -0.083 0.000 1.058 346 D HN 0.421 nan 8.370 nan 0.000 0.516 347 R N 1.701 122.252 120.500 0.085 0.000 2.092 347 R HA -0.047 4.293 4.340 0.000 0.000 0.231 347 R C 2.086 178.497 176.300 0.185 0.000 1.119 347 R CA 1.299 57.543 56.100 0.240 0.000 0.970 347 R CB 0.019 30.494 30.300 0.292 0.000 0.864 347 R HN 0.373 nan 8.270 nan 0.000 0.440 348 A N 0.960 123.853 122.820 0.121 0.000 1.972 348 A HA -0.136 4.184 4.320 0.000 0.000 0.219 348 A C 1.720 179.329 177.584 0.043 0.000 1.169 348 A CA 1.262 53.349 52.037 0.084 0.000 0.635 348 A CB -0.136 18.901 19.000 0.060 0.000 0.810 348 A HN 0.198 nan 8.150 nan 0.000 0.446 349 R N -1.702 118.804 120.500 0.010 0.000 2.546 349 R HA 0.205 4.546 4.340 0.000 0.000 0.320 349 R C -0.079 176.220 176.300 -0.002 0.000 1.021 349 R CA 0.087 56.169 56.100 -0.030 0.000 1.088 349 R CB 0.123 30.350 30.300 -0.122 0.000 1.278 349 R HN 0.459 nan 8.270 nan 0.000 0.557 350 K N 2.019 122.457 120.400 0.063 0.000 3.278 350 K HA -0.236 4.085 4.320 0.000 0.000 0.270 350 K C -1.087 175.573 176.600 0.101 0.000 0.955 350 K CA 0.873 57.221 56.287 0.103 0.000 0.723 350 K CB -0.636 31.902 32.500 0.063 0.000 1.382 350 K HN 0.431 nan 8.250 nan 0.000 0.461 351 R N -0.305 120.249 120.500 0.091 0.000 2.739 351 R HA 0.645 4.986 4.340 0.000 0.000 0.271 351 R C -0.857 175.495 176.300 0.086 0.000 1.010 351 R CA -1.169 54.998 56.100 0.111 0.000 0.897 351 R CB 1.152 31.491 30.300 0.065 0.000 1.236 351 R HN 0.069 nan 8.270 nan 0.000 0.466 352 I N 0.963 121.583 120.570 0.083 0.000 2.436 352 I HA 0.452 4.622 4.170 0.000 0.000 0.289 352 I C -0.021 175.961 176.117 -0.226 0.000 1.010 352 I CA -0.907 60.257 61.300 -0.225 0.000 1.098 352 I CB 2.350 40.127 38.000 -0.371 0.000 1.266 352 I HN 0.876 nan 8.210 nan 0.000 0.434 353 G N 5.338 113.760 108.800 -0.629 0.000 2.371 353 G HA2 0.718 4.678 3.960 0.000 0.000 0.326 353 G HA3 0.718 4.678 3.960 0.000 0.000 0.326 353 G C -1.308 173.001 174.900 -0.984 0.000 1.127 353 G CA -0.219 44.248 45.100 -1.055 0.000 0.885 353 G HN 0.325 nan 8.290 nan 0.000 0.477 354 F N 0.633 120.203 119.950 -0.633 0.000 2.529 354 F HA 0.732 5.259 4.527 0.001 0.000 0.320 354 F C 0.429 176.015 175.800 -0.357 0.000 1.118 354 F CA -0.574 57.160 58.000 -0.444 0.000 0.915 354 F CB 2.687 41.439 39.000 -0.413 0.000 1.161 354 F HN 0.710 nan 8.300 nan 0.000 0.445 355 A N 1.577 124.384 122.820 -0.022 0.000 2.556 355 A HA 0.784 5.104 4.320 0.000 0.000 0.294 355 A C -1.346 176.452 177.584 0.355 0.000 1.091 355 A CA -0.864 51.230 52.037 0.094 0.000 0.704 355 A CB 1.186 20.105 19.000 -0.134 0.000 1.300 355 A HN 0.455 nan 8.150 nan 0.000 0.406 356 V N 1.538 121.655 119.914 0.340 0.000 2.599 356 V HA 0.201 4.322 4.120 0.000 0.000 0.300 356 V C 1.158 177.389 176.094 0.227 0.000 1.034 356 V CA 0.305 62.749 62.300 0.240 0.000 1.115 356 V CB 1.152 33.050 31.823 0.126 0.000 0.934 356 V HN 0.878 nan 8.190 nan 0.000 0.485 357 S N 3.888 119.671 115.700 0.138 0.000 2.531 357 S HA 0.362 4.833 4.470 0.000 0.000 0.279 357 S C 1.279 176.027 174.600 0.248 0.000 1.305 357 S CA -0.124 58.193 58.200 0.195 0.000 1.058 357 S CB 1.163 64.447 63.200 0.139 0.000 0.899 357 S HN 0.978 nan 8.310 nan 0.000 0.493 358 A N 3.294 126.200 122.820 0.143 0.000 2.172 358 A HA -0.048 4.273 4.320 0.000 0.000 0.216 358 A C 1.942 179.567 177.584 0.069 0.000 1.154 358 A CA 1.309 53.403 52.037 0.095 0.000 0.701 358 A CB -1.008 18.005 19.000 0.023 0.000 0.789 358 A HN 1.146 nan 8.150 nan 0.000 0.465 359 c N -1.001 117.642 118.600 0.072 0.000 3.038 359 c HA 0.313 4.883 4.570 0.000 0.000 0.279 359 c C 1.041 175.140 174.090 0.016 0.000 1.276 359 c CA -0.155 56.188 56.329 0.022 0.000 1.697 359 c CB -1.736 40.783 42.510 0.015 0.000 2.032 359 c HN 0.689 nan 8.230 nan 0.000 0.636 360 H N 1.066 120.143 119.070 0.012 0.000 2.790 360 H HA 0.403 4.959 4.556 0.000 0.000 0.358 360 H C -0.640 174.703 175.328 0.025 0.000 1.103 360 H CA 0.111 56.150 56.048 -0.015 0.000 1.426 360 H CB 0.641 30.346 29.762 -0.094 0.000 1.424 360 H HN 0.167 nan 8.280 nan 0.000 0.599 361 V N 6.247 126.106 119.914 -0.092 0.000 2.470 361 V HA 0.158 4.279 4.120 0.000 0.000 0.276 361 V C 0.624 176.574 176.094 -0.239 0.000 1.040 361 V CA 0.144 62.300 62.300 -0.240 0.000 1.008 361 V CB -0.242 31.464 31.823 -0.195 0.000 0.990 361 V HN 1.012 nan 8.190 nan 0.000 0.477 362 H N 2.463 121.289 119.070 -0.408 0.000 2.960 362 H HA 0.627 5.184 4.556 0.000 0.000 0.323 362 H C -1.327 173.787 175.328 -0.355 0.000 1.326 362 H CA -0.986 54.842 56.048 -0.366 0.000 1.124 362 H CB 1.867 31.473 29.762 -0.260 0.000 1.853 362 H HN 0.620 nan 8.280 nan 0.000 0.536 363 D N -0.909 119.389 120.400 -0.170 0.000 2.569 363 D HA 0.119 4.759 4.640 0.000 0.000 0.266 363 D C 1.141 177.395 176.300 -0.077 0.000 1.164 363 D CA -0.596 53.301 54.000 -0.171 0.000 1.071 363 D CB 1.237 41.985 40.800 -0.088 0.000 1.183 363 D HN 0.651 nan 8.370 nan 0.000 0.613 364 E N -0.680 119.376 120.200 -0.240 0.000 2.118 364 E HA -0.181 4.169 4.350 0.000 0.000 0.195 364 E C 0.816 177.149 176.600 -0.445 0.000 0.992 364 E CA 1.554 57.664 56.400 -0.483 0.000 0.804 364 E CB -0.360 28.794 29.700 -0.910 0.000 0.741 364 E HN 0.574 nan 8.360 nan 0.000 0.458 365 F N -0.445 119.540 119.950 0.058 0.000 2.721 365 F HA 0.416 4.943 4.527 0.000 0.000 0.301 365 F C 0.777 176.606 175.800 0.048 0.000 1.096 365 F CA -0.243 57.788 58.000 0.051 0.000 1.308 365 F CB 0.533 39.563 39.000 0.051 0.000 1.086 365 F HN -0.264 nan 8.300 nan 0.000 0.587 366 R N -0.449 120.162 120.500 0.184 0.000 2.698 366 R HA 0.529 4.869 4.340 0.000 0.000 0.275 366 R C -0.877 175.460 176.300 0.061 0.000 1.001 366 R CA -0.502 55.670 56.100 0.120 0.000 0.896 366 R CB 2.383 32.759 30.300 0.127 0.000 1.218 366 R HN -0.087 nan 8.270 nan 0.000 0.462 367 T N -0.202 114.361 114.554 0.014 0.000 2.903 367 T HA 0.652 5.002 4.350 0.000 0.000 0.299 367 T C -0.520 174.180 174.700 -0.001 0.000 1.093 367 T CA -0.420 61.675 62.100 -0.009 0.000 1.002 367 T CB 1.610 70.383 68.868 -0.158 0.000 1.127 367 T HN 0.674 nan 8.240 nan 0.000 0.488 368 A N 1.778 124.520 122.820 -0.131 0.000 2.429 368 A HA 0.712 5.032 4.320 0.000 0.000 0.242 368 A C 0.525 178.024 177.584 -0.142 0.000 1.088 368 A CA 0.166 52.017 52.037 -0.310 0.000 0.784 368 A CB -0.545 17.944 19.000 -0.851 0.000 1.038 368 A HN 1.683 nan 8.150 nan 0.000 0.501 369 A N -0.089 122.769 122.820 0.064 0.000 2.594 369 A HA 0.646 4.967 4.320 0.000 0.000 0.295 369 A C -1.273 176.412 177.584 0.168 0.000 1.071 369 A CA -0.390 51.704 52.037 0.095 0.000 0.685 369 A CB 1.494 20.520 19.000 0.043 0.000 1.285 369 A HN 1.469 nan 8.150 nan 0.000 0.405 370 V N 2.246 122.223 119.914 0.106 0.000 2.524 370 V HA 0.598 4.718 4.120 0.000 0.000 0.297 370 V C -0.968 175.090 176.094 -0.059 0.000 1.035 370 V CA -0.528 61.777 62.300 0.008 0.000 0.867 370 V CB 1.519 33.391 31.823 0.081 0.000 1.004 370 V HN 0.897 nan 8.190 nan 0.000 0.426 371 E N 2.526 122.600 120.200 -0.209 0.000 2.340 371 E HA 0.864 5.215 4.350 0.000 0.000 0.273 371 E C -0.074 176.167 176.600 -0.599 0.000 0.891 371 E CA -0.530 55.717 56.400 -0.256 0.000 0.757 371 E CB 3.098 32.784 29.700 -0.024 0.000 1.231 371 E HN 0.899 nan 8.360 nan 0.000 0.439 372 G N 1.347 109.611 108.800 -0.892 0.000 2.441 372 G HA2 0.520 4.480 3.960 0.000 0.000 0.294 372 G HA3 0.520 4.480 3.960 0.000 0.000 0.294 372 G C -3.012 171.493 174.900 -0.659 0.000 1.393 372 G CA -0.752 43.583 45.100 -1.276 0.000 0.796 372 G HN 0.323 nan 8.290 nan 0.000 0.494 373 P HA 0.756 nan 4.420 nan 0.000 0.283 373 P C -1.476 175.419 177.300 -0.675 0.000 1.278 373 P CA -0.607 62.241 63.100 -0.419 0.000 0.834 373 P CB 1.304 33.051 31.700 0.078 0.000 1.150 374 F N -1.244 118.718 119.950 0.020 0.000 2.540 374 F HA 0.268 4.795 4.527 0.000 0.000 0.317 374 F C 0.158 175.988 175.800 0.050 0.000 1.104 374 F CA -1.182 56.847 58.000 0.049 0.000 0.913 374 F CB 1.890 40.953 39.000 0.106 0.000 1.170 374 F HN -0.090 nan 8.300 nan 0.000 0.450 375 V N 2.568 122.598 119.914 0.192 0.000 2.479 375 V HA 0.243 4.363 4.120 0.000 0.000 0.281 375 V C -0.118 176.038 176.094 0.104 0.000 1.031 375 V CA 0.368 62.739 62.300 0.120 0.000 1.038 375 V CB 0.376 32.248 31.823 0.081 0.000 0.981 375 V HN 0.824 nan 8.190 nan 0.000 0.478 376 T N 6.758 121.363 114.554 0.086 0.000 3.031 376 T HA 0.509 4.859 4.350 0.000 0.000 0.305 376 T C -0.401 174.324 174.700 0.041 0.000 0.985 376 T CA -0.468 61.660 62.100 0.046 0.000 1.008 376 T CB 0.894 69.787 68.868 0.042 0.000 1.005 376 T HN 0.323 nan 8.240 nan 0.000 0.444 377 L N 2.332 123.570 121.223 0.024 0.000 2.421 377 L HA 0.445 4.785 4.340 0.000 0.000 0.263 377 L C 0.245 177.127 176.870 0.018 0.000 1.122 377 L CA -0.704 54.150 54.840 0.023 0.000 0.804 377 L CB 0.372 42.440 42.059 0.016 0.000 1.150 377 L HN 0.684 nan 8.230 nan 0.000 0.457 378 D N 1.304 121.716 120.400 0.021 0.000 2.772 378 D HA -0.217 4.423 4.640 0.000 0.000 0.233 378 D C 0.996 177.310 176.300 0.023 0.000 1.143 378 D CA 0.795 54.806 54.000 0.018 0.000 0.700 378 D CB -0.661 40.144 40.800 0.008 0.000 1.076 378 D HN 0.614 nan 8.370 nan 0.000 0.430 379 M N -0.472 119.148 119.600 0.034 0.000 2.394 379 M HA -0.109 4.371 4.480 0.000 0.000 0.264 379 M C 1.916 178.245 176.300 0.048 0.000 1.073 379 M CA 0.969 56.294 55.300 0.042 0.000 1.111 379 M CB 0.051 32.682 32.600 0.053 0.000 1.401 379 M HN -0.065 nan 8.290 nan 0.000 0.448 380 E N 0.772 120.997 120.200 0.042 0.000 2.150 380 E HA -0.162 4.188 4.350 0.000 0.000 0.193 380 E C 1.310 177.932 176.600 0.037 0.000 0.985 380 E CA 1.070 57.495 56.400 0.041 0.000 0.814 380 E CB -0.412 29.306 29.700 0.031 0.000 0.752 380 E HN 0.482 nan 8.360 nan 0.000 0.466 381 D N -0.048 120.368 120.400 0.027 0.000 2.309 381 D HA -0.106 4.534 4.640 0.000 0.000 0.212 381 D C 1.580 177.902 176.300 0.036 0.000 0.968 381 D CA 0.489 54.502 54.000 0.020 0.000 0.882 381 D CB -0.310 40.495 40.800 0.008 0.000 0.918 381 D HN 0.194 nan 8.370 nan 0.000 0.503 382 c N 0.584 119.215 118.600 0.052 0.000 2.481 382 c HA 0.196 4.766 4.570 0.000 0.000 0.275 382 c C 1.624 175.784 174.090 0.117 0.000 1.419 382 c CA -0.229 56.147 56.329 0.077 0.000 1.773 382 c CB -1.041 41.523 42.510 0.091 0.000 1.862 382 c HN 0.216 nan 8.230 nan 0.000 0.530 383 G N -0.958 107.907 108.800 0.109 0.000 2.403 383 G HA2 0.404 4.364 3.960 0.000 0.000 0.259 383 G HA3 0.404 4.364 3.960 0.000 0.000 0.259 383 G C -1.060 173.940 174.900 0.168 0.000 1.244 383 G CA 0.037 45.221 45.100 0.141 0.000 0.849 383 G HN 0.434 nan 8.290 nan 0.000 0.532 384 Y N 2.012 122.372 120.300 0.100 0.000 2.361 384 Y HA 0.507 5.057 4.550 0.000 0.000 0.332 384 Y C 0.225 176.183 175.900 0.097 0.000 1.101 384 Y CA -0.604 57.562 58.100 0.111 0.000 1.137 384 Y CB 1.414 39.983 38.460 0.182 0.000 1.207 384 Y HN 0.682 nan 8.280 nan 0.000 0.463 385 N N 0.000 118.338 118.700 -0.604 0.000 1.763 385 N HA 0.000 4.740 4.740 0.000 0.000 0.220 385 N CA 0.000 52.817 53.050 -0.388 0.000 0.885 385 N CB 0.000 38.363 38.487 -0.206 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667