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 2d5n_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMEEYYMKLA LDLAKQGEGQ TESNPLVGAV VVKDGQIVGM GAHLKYGEAH DATA SEQUENCE AEVHAIHMAG AHAEGADIYV TLEPcSHYGK TPPcAELIIN SGIKRVFVAM DATA SEQUENCE RDPNPLVAGR GISMMKEAGI EVREGILADQ AERLNEKFLH FMRTGLPYVT DATA SEQUENCE LKAAASLDGK IATSTGDSKW ITSEAARQDA QQYRKTHQSI LVGVGTVKAD DATA SEQUENCE NPSLTCRLPN VTKQPVRVIL DTVLSIPEDA KVICDQIAPT WIFTTARADE DATA SEQUENCE EKKKRLSAFG VNIFTLETER IQIPDVLKIL AEEGIMSVYV EGGSAVHGSF DATA SEQUENCE VKEGCFQEII FYFAPKLIGG THAPSLISGE GFQSMKDVPL LQFTDITQIG DATA SEQUENCE RDIKLTAKPT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.569 174.600 -0.052 0.000 1.055 0 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 0 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 1 M N 2.913 122.482 119.600 -0.052 0.000 2.319 1 M HA 0.124 4.604 4.480 -0.000 0.000 0.265 1 M C 1.882 178.108 176.300 -0.123 0.000 1.068 1 M CA 1.736 56.968 55.300 -0.114 0.000 1.118 1 M CB -0.537 32.045 32.600 -0.030 0.000 1.395 1 M HN 0.411 nan 8.290 nan 0.000 0.435 2 E N 0.231 120.424 120.200 -0.013 0.000 2.031 2 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 2 E C 1.835 178.385 176.600 -0.083 0.000 0.994 2 E CA 1.761 58.157 56.400 -0.007 0.000 0.800 2 E CB -0.961 28.657 29.700 -0.138 0.000 0.752 2 E HN 0.643 nan 8.360 nan 0.000 0.447 3 E N 0.337 120.501 120.200 -0.059 0.000 2.171 3 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 3 E C 2.025 178.581 176.600 -0.074 0.000 0.997 3 E CA 1.162 57.536 56.400 -0.043 0.000 0.810 3 E CB -0.407 29.284 29.700 -0.015 0.000 0.738 3 E HN 0.245 nan 8.360 nan 0.000 0.467 4 Y N 0.814 120.952 120.300 -0.271 0.000 2.145 4 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 4 Y C 1.800 177.488 175.900 -0.353 0.000 1.145 4 Y CA 1.458 59.352 58.100 -0.342 0.000 1.148 4 Y CB -0.630 37.527 38.460 -0.504 0.000 0.981 4 Y HN 0.008 nan 8.280 nan 0.000 0.507 5 Y N -1.065 118.872 120.300 -0.605 0.000 2.293 5 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 5 Y C 2.548 178.057 175.900 -0.652 0.000 1.137 5 Y CA 1.619 59.186 58.100 -0.889 0.000 1.202 5 Y CB -0.772 36.839 38.460 -1.414 0.000 0.990 5 Y HN 0.277 nan 8.280 nan 0.000 0.537 6 M N -0.019 119.422 119.600 -0.264 0.000 2.334 6 M HA -0.042 4.438 4.480 -0.000 0.000 0.266 6 M C 2.023 178.282 176.300 -0.068 0.000 1.082 6 M CA 1.486 56.757 55.300 -0.048 0.000 1.141 6 M CB -0.258 32.386 32.600 0.074 0.000 1.380 6 M HN -0.166 nan 8.290 nan 0.000 0.440 7 K N 0.291 120.624 120.400 -0.111 0.000 2.057 7 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 7 K C 1.973 178.508 176.600 -0.110 0.000 1.049 7 K CA 1.362 57.604 56.287 -0.075 0.000 0.931 7 K CB -0.920 31.557 32.500 -0.038 0.000 0.714 7 K HN 0.416 nan 8.250 nan 0.000 0.440 8 L N 1.201 122.287 121.223 -0.228 0.000 1.989 8 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 8 L C 2.293 179.095 176.870 -0.113 0.000 1.071 8 L CA 2.453 57.163 54.840 -0.217 0.000 0.749 8 L CB -1.110 40.723 42.059 -0.377 0.000 0.890 8 L HN 0.194 nan 8.230 nan 0.000 0.431 9 A N -0.235 122.529 122.820 -0.094 0.000 1.869 9 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 9 A C 2.306 179.881 177.584 -0.015 0.000 1.203 9 A CA 2.521 54.543 52.037 -0.024 0.000 0.638 9 A CB -1.263 17.754 19.000 0.027 0.000 0.831 9 A HN 0.550 nan 8.150 nan 0.000 0.450 10 L N -0.630 120.584 121.223 -0.016 0.000 2.021 10 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 10 L C 2.336 179.195 176.870 -0.018 0.000 1.074 10 L CA 1.839 56.672 54.840 -0.011 0.000 0.760 10 L CB -0.820 41.233 42.059 -0.010 0.000 0.889 10 L HN 0.365 nan 8.230 nan 0.000 0.433 11 D N -0.042 120.341 120.400 -0.027 0.000 2.104 11 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 11 D C 2.356 178.643 176.300 -0.022 0.000 0.994 11 D CA 1.232 55.217 54.000 -0.025 0.000 0.830 11 D CB -0.292 40.490 40.800 -0.029 0.000 0.959 11 D HN 0.248 nan 8.370 nan 0.000 0.452 12 L N 0.562 121.772 121.223 -0.021 0.000 2.127 12 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 12 L C 2.451 179.318 176.870 -0.004 0.000 1.089 12 L CA 1.190 56.022 54.840 -0.012 0.000 0.757 12 L CB -0.309 41.747 42.059 -0.006 0.000 0.899 12 L HN -0.014 nan 8.230 nan 0.000 0.434 13 A N 0.036 122.855 122.820 -0.002 0.000 1.898 13 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 13 A C 2.263 179.841 177.584 -0.009 0.000 1.181 13 A CA 1.566 53.605 52.037 0.003 0.000 0.620 13 A CB -0.341 18.658 19.000 -0.003 0.000 0.819 13 A HN 0.318 nan 8.150 nan 0.000 0.442 14 K N -0.129 120.260 120.400 -0.018 0.000 2.218 14 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 14 K C 1.788 178.372 176.600 -0.027 0.000 1.046 14 K CA 1.378 57.650 56.287 -0.026 0.000 0.933 14 K CB -0.142 32.342 32.500 -0.028 0.000 0.728 14 K HN 0.418 nan 8.250 nan 0.000 0.454 15 Q N -0.463 119.323 119.800 -0.023 0.000 2.508 15 Q HA -0.065 4.275 4.340 -0.000 0.000 0.214 15 Q C 1.762 177.744 176.000 -0.030 0.000 0.979 15 Q CA 1.224 57.011 55.803 -0.027 0.000 0.911 15 Q CB -0.023 28.699 28.738 -0.026 0.000 0.969 15 Q HN 0.483 nan 8.270 nan 0.000 0.504 16 G N -0.065 108.719 108.800 -0.025 0.000 3.126 16 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.224 16 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.224 16 G C 1.110 175.990 174.900 -0.033 0.000 1.142 16 G CA -0.047 45.035 45.100 -0.031 0.000 0.759 16 G HN 0.213 nan 8.290 nan 0.000 0.550 17 E N 0.977 121.156 120.200 -0.035 0.000 2.271 17 E HA -0.165 4.185 4.350 -0.000 0.000 0.209 17 E C 2.186 178.760 176.600 -0.043 0.000 1.046 17 E CA 1.944 58.318 56.400 -0.043 0.000 0.840 17 E CB -0.444 29.226 29.700 -0.050 0.000 0.738 17 E HN 0.340 nan 8.360 nan 0.000 0.470 18 G N -0.819 107.958 108.800 -0.039 0.000 2.558 18 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 18 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 18 G C -0.015 174.869 174.900 -0.026 0.000 1.567 18 G CA 0.174 45.253 45.100 -0.036 0.000 0.950 18 G HN 0.316 nan 8.290 nan 0.000 0.517 19 Q N 0.782 120.568 119.800 -0.023 0.000 2.255 19 Q HA 0.400 4.740 4.340 -0.000 0.000 0.280 19 Q C 0.400 176.398 176.000 -0.004 0.000 1.068 19 Q CA 1.511 57.309 55.803 -0.008 0.000 0.911 19 Q CB 0.466 29.197 28.738 -0.012 0.000 1.157 19 Q HN 0.514 nan 8.270 nan 0.000 0.380 20 T N -0.465 114.122 114.554 0.055 0.000 3.583 20 T HA -0.006 4.344 4.350 -0.000 0.000 0.294 20 T C 0.381 175.164 174.700 0.139 0.000 0.891 20 T CA 0.055 62.234 62.100 0.132 0.000 0.906 20 T CB -0.749 68.174 68.868 0.092 0.000 1.118 20 T HN 0.667 nan 8.240 nan 0.000 0.763 21 E N 1.072 121.286 120.200 0.024 0.000 3.141 21 E HA -0.281 4.069 4.350 -0.000 0.000 0.398 21 E C 1.167 177.760 176.600 -0.012 0.000 1.504 21 E CA 1.352 57.720 56.400 -0.054 0.000 1.266 21 E CB -1.782 27.791 29.700 -0.210 0.000 1.586 21 E HN 0.303 nan 8.360 nan 0.000 0.497 22 S N 1.027 116.709 115.700 -0.031 0.000 2.345 22 S HA -0.058 4.412 4.470 -0.000 0.000 0.219 22 S C 0.434 175.157 174.600 0.205 0.000 1.031 22 S CA 0.891 59.141 58.200 0.083 0.000 0.984 22 S CB -0.553 62.686 63.200 0.065 0.000 0.874 22 S HN 0.282 nan 8.310 nan 0.000 0.451 23 N N 3.175 122.023 118.700 0.247 0.000 2.138 23 N HA -0.034 4.706 4.740 -0.000 0.000 0.271 23 N C -2.641 172.830 175.510 -0.065 0.000 1.272 23 N CA -0.402 52.756 53.050 0.180 0.000 0.819 23 N CB 0.145 38.891 38.487 0.432 0.000 1.052 23 N HN 0.316 nan 8.380 nan 0.000 0.479 24 P HA 0.057 nan 4.420 nan 0.000 0.272 24 P C -0.656 176.494 177.300 -0.250 0.000 1.230 24 P CA -0.324 62.371 63.100 -0.675 0.000 0.788 24 P CB 0.738 31.701 31.700 -1.229 0.000 0.949 25 L N 2.538 123.654 121.223 -0.178 0.000 2.281 25 L HA 0.253 4.593 4.340 -0.000 0.000 0.285 25 L C 0.187 177.015 176.870 -0.069 0.000 1.074 25 L CA 0.037 54.843 54.840 -0.056 0.000 0.817 25 L CB 0.686 42.718 42.059 -0.045 0.000 1.168 25 L HN 0.155 nan 8.230 nan 0.000 0.434 26 V N 1.949 121.852 119.914 -0.018 0.000 2.789 26 V HA 0.913 5.033 4.120 -0.000 0.000 0.311 26 V C 0.217 176.324 176.094 0.021 0.000 1.073 26 V CA -0.793 61.488 62.300 -0.032 0.000 0.921 26 V CB 1.844 33.607 31.823 -0.100 0.000 1.009 26 V HN 0.781 nan 8.190 nan 0.000 0.426 27 G N 1.303 110.114 108.800 0.018 0.000 2.542 27 G HA2 0.840 4.800 3.960 -0.000 0.000 0.311 27 G HA3 0.840 4.800 3.960 -0.000 0.000 0.311 27 G C -0.968 173.962 174.900 0.050 0.000 1.298 27 G CA -0.259 44.863 45.100 0.036 0.000 0.973 27 G HN 1.217 nan 8.290 nan 0.000 0.487 28 A N 0.313 123.172 122.820 0.065 0.000 2.454 28 A HA 0.900 5.220 4.320 -0.000 0.000 0.302 28 A C -1.068 176.564 177.584 0.081 0.000 1.079 28 A CA -0.769 51.318 52.037 0.084 0.000 0.731 28 A CB 2.258 21.307 19.000 0.083 0.000 1.299 28 A HN 2.153 nan 8.150 nan 0.000 0.413 29 V N 1.673 121.652 119.914 0.108 0.000 2.752 29 V HA 0.663 4.783 4.120 -0.000 0.000 0.302 29 V C -1.587 174.577 176.094 0.116 0.000 1.133 29 V CA -0.420 61.922 62.300 0.069 0.000 0.919 29 V CB 1.693 33.510 31.823 -0.011 0.000 1.026 29 V HN 0.966 nan 8.190 nan 0.000 0.429 30 V N 6.490 126.443 119.914 0.065 0.000 2.435 30 V HA 0.662 4.782 4.120 -0.000 0.000 0.290 30 V C -0.206 175.883 176.094 -0.009 0.000 1.030 30 V CA -0.542 61.797 62.300 0.064 0.000 0.881 30 V CB 1.681 33.539 31.823 0.059 0.000 0.983 30 V HN 0.759 nan 8.190 nan 0.000 0.445 31 V N 4.316 124.216 119.914 -0.022 0.000 2.444 31 V HA 0.501 4.621 4.120 -0.000 0.000 0.294 31 V C -0.267 175.799 176.094 -0.047 0.000 1.022 31 V CA -0.834 61.392 62.300 -0.124 0.000 0.850 31 V CB 1.804 33.388 31.823 -0.398 0.000 0.992 31 V HN 0.842 nan 8.190 nan 0.000 0.426 32 K N 3.869 124.239 120.400 -0.051 0.000 2.367 32 K HA 0.418 4.738 4.320 -0.000 0.000 0.263 32 K C -0.220 176.359 176.600 -0.034 0.000 1.000 32 K CA -0.094 56.178 56.287 -0.025 0.000 0.891 32 K CB 0.336 32.825 32.500 -0.019 0.000 1.117 32 K HN 0.647 nan 8.250 nan 0.000 0.443 33 D N 4.318 124.718 120.400 -0.000 0.000 2.812 33 D HA -0.187 4.453 4.640 -0.000 0.000 0.237 33 D C 0.622 176.932 176.300 0.018 0.000 1.162 33 D CA 1.668 55.676 54.000 0.013 0.000 0.740 33 D CB -1.096 39.708 40.800 0.008 0.000 1.000 33 D HN 1.040 nan 8.370 nan 0.000 0.416 34 G N 0.176 108.999 108.800 0.039 0.000 2.196 34 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.268 34 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.268 34 G C 0.256 175.203 174.900 0.079 0.000 0.975 34 G CA 0.933 46.085 45.100 0.086 0.000 0.648 34 G HN 0.549 nan 8.290 nan 0.000 0.538 35 Q N -0.671 119.132 119.800 0.005 0.000 2.309 35 Q HA 0.621 4.961 4.340 -0.000 0.000 0.264 35 Q C 0.203 176.175 176.000 -0.046 0.000 1.008 35 Q CA -0.909 54.889 55.803 -0.009 0.000 0.853 35 Q CB 1.810 30.509 28.738 -0.066 0.000 1.314 35 Q HN 0.353 nan 8.270 nan 0.000 0.448 36 I N 3.563 124.131 120.570 -0.004 0.000 2.293 36 I HA -0.038 4.132 4.170 -0.000 0.000 0.299 36 I C 1.358 177.457 176.117 -0.030 0.000 1.153 36 I CA -0.089 61.196 61.300 -0.024 0.000 1.302 36 I CB 0.249 38.273 38.000 0.039 0.000 1.460 36 I HN 0.583 nan 8.210 nan 0.000 0.552 37 V N 3.068 122.955 119.914 -0.045 0.000 2.488 37 V HA 0.235 4.354 4.120 -0.000 0.000 0.246 37 V C 0.985 177.105 176.094 0.043 0.000 1.046 37 V CA 0.773 63.064 62.300 -0.015 0.000 1.053 37 V CB -0.694 31.127 31.823 -0.003 0.000 0.679 37 V HN 0.672 nan 8.190 nan 0.000 0.458 38 G N -0.169 108.655 108.800 0.039 0.000 2.667 38 G HA2 0.728 4.688 3.960 -0.000 0.000 0.298 38 G HA3 0.728 4.688 3.960 -0.000 0.000 0.298 38 G C -1.252 173.678 174.900 0.050 0.000 1.377 38 G CA -0.871 44.264 45.100 0.059 0.000 0.964 38 G HN 0.127 nan 8.290 nan 0.000 0.493 39 M N 0.819 120.453 119.600 0.057 0.000 2.393 39 M HA 0.691 5.171 4.480 -0.000 0.000 0.299 39 M C -0.065 176.276 176.300 0.067 0.000 1.103 39 M CA -0.615 54.713 55.300 0.046 0.000 0.910 39 M CB 2.777 35.389 32.600 0.021 0.000 1.659 39 M HN 0.844 nan 8.290 nan 0.000 0.445 40 G N 1.183 110.029 108.800 0.077 0.000 2.623 40 G HA2 0.901 4.861 3.960 -0.000 0.000 0.290 40 G HA3 0.901 4.861 3.960 -0.000 0.000 0.290 40 G C -2.360 172.608 174.900 0.113 0.000 1.437 40 G CA -0.476 44.694 45.100 0.117 0.000 0.798 40 G HN 0.949 nan 8.290 nan 0.000 0.488 41 A N -0.491 122.423 122.820 0.158 0.000 2.610 41 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 41 A C -1.561 176.169 177.584 0.243 0.000 1.086 41 A CA -0.750 51.373 52.037 0.143 0.000 0.677 41 A CB 1.331 20.370 19.000 0.064 0.000 1.278 41 A HN 1.375 nan 8.150 nan 0.000 0.414 42 H N 1.068 120.188 119.070 0.084 0.000 2.864 42 H HA 0.561 5.117 4.556 -0.000 0.000 0.281 42 H C 0.257 175.632 175.328 0.078 0.000 1.093 42 H CA -0.068 56.039 56.048 0.099 0.000 1.453 42 H CB 0.335 30.116 29.762 0.033 0.000 1.462 42 H HN 0.442 nan 8.280 nan 0.000 0.480 43 L N 3.352 124.495 121.223 -0.133 0.000 2.470 43 L HA 0.280 4.620 4.340 -0.000 0.000 0.219 43 L C 0.404 177.149 176.870 -0.208 0.000 1.071 43 L CA 0.343 55.098 54.840 -0.141 0.000 0.850 43 L CB 0.162 42.178 42.059 -0.072 0.000 1.040 43 L HN 0.370 nan 8.230 nan 0.000 0.475 44 K N -0.121 120.088 120.400 -0.319 0.000 2.513 44 K HA 0.242 4.562 4.320 -0.000 0.000 0.251 44 K C -1.458 175.018 176.600 -0.206 0.000 0.939 44 K CA -0.831 55.344 56.287 -0.186 0.000 0.793 44 K CB 2.610 35.067 32.500 -0.071 0.000 1.241 44 K HN -0.260 nan 8.250 nan 0.000 0.431 45 Y N 1.057 121.292 120.300 -0.108 0.000 2.903 45 Y HA -0.027 4.523 4.550 -0.000 0.000 0.338 45 Y C 1.343 177.288 175.900 0.076 0.000 1.265 45 Y CA 2.320 60.444 58.100 0.040 0.000 1.532 45 Y CB 0.255 38.747 38.460 0.053 0.000 1.293 45 Y HN 1.010 nan 8.280 nan 0.000 0.609 46 G N 3.326 111.522 108.800 -1.007 0.000 2.196 46 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.268 46 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.268 46 G C 0.209 174.961 174.900 -0.246 0.000 0.975 46 G CA 0.673 45.356 45.100 -0.696 0.000 0.648 46 G HN 0.678 nan 8.290 nan 0.000 0.538 47 E N -0.283 119.853 120.200 -0.107 0.000 2.285 47 E HA 0.688 5.038 4.350 -0.000 0.000 0.254 47 E C 0.855 177.475 176.600 0.033 0.000 1.011 47 E CA -0.713 55.661 56.400 -0.043 0.000 0.873 47 E CB 0.993 30.678 29.700 -0.025 0.000 1.229 47 E HN 0.815 nan 8.360 nan 0.000 0.422 48 A N 1.026 123.819 122.820 -0.045 0.000 2.622 48 A HA -0.146 4.174 4.320 -0.000 0.000 0.235 48 A C -0.547 177.069 177.584 0.053 0.000 1.013 48 A CA 1.001 52.932 52.037 -0.176 0.000 0.765 48 A CB -0.528 18.126 19.000 -0.577 0.000 0.921 48 A HN 0.548 nan 8.150 nan 0.000 0.506 49 H N 1.284 120.301 119.070 -0.088 0.000 2.551 49 H HA 0.328 4.884 4.556 -0.000 0.000 0.358 49 H C 1.654 176.966 175.328 -0.026 0.000 1.151 49 H CA -0.193 55.827 56.048 -0.047 0.000 1.374 49 H CB 1.181 30.872 29.762 -0.120 0.000 1.473 49 H HN 0.865 nan 8.280 nan 0.000 0.574 50 A N 3.090 126.011 122.820 0.168 0.000 1.881 50 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 50 A C 2.065 179.720 177.584 0.117 0.000 1.215 50 A CA 2.279 54.413 52.037 0.162 0.000 0.648 50 A CB -0.606 18.451 19.000 0.095 0.000 0.832 50 A HN 0.862 nan 8.150 nan 0.000 0.455 51 E N -0.405 119.837 120.200 0.070 0.000 2.114 51 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 51 E C 1.931 178.568 176.600 0.062 0.000 1.008 51 E CA 1.467 57.904 56.400 0.062 0.000 0.810 51 E CB -0.637 29.087 29.700 0.039 0.000 0.739 51 E HN 0.393 nan 8.360 nan 0.000 0.456 52 V N 0.619 120.547 119.914 0.023 0.000 2.282 52 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 52 V C 1.912 178.023 176.094 0.028 0.000 1.057 52 V CA 2.421 64.707 62.300 -0.022 0.000 1.032 52 V CB -0.741 30.998 31.823 -0.139 0.000 0.645 52 V HN 0.377 nan 8.190 nan 0.000 0.447 53 H N -0.013 119.107 119.070 0.084 0.000 2.270 53 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 53 H C 2.352 177.743 175.328 0.105 0.000 1.077 53 H CA 1.539 57.633 56.048 0.077 0.000 1.294 53 H CB -0.311 29.484 29.762 0.056 0.000 1.371 53 H HN 0.443 nan 8.280 nan 0.000 0.491 54 A N 0.950 123.903 122.820 0.222 0.000 1.908 54 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 54 A C 2.380 180.040 177.584 0.127 0.000 1.181 54 A CA 1.601 53.727 52.037 0.148 0.000 0.627 54 A CB -0.755 18.313 19.000 0.113 0.000 0.818 54 A HN 0.375 nan 8.150 nan 0.000 0.445 55 I N -1.367 119.273 120.570 0.116 0.000 2.286 55 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 55 I C 2.591 178.761 176.117 0.088 0.000 1.115 55 I CA 1.546 62.897 61.300 0.085 0.000 1.392 55 I CB -0.540 37.499 38.000 0.065 0.000 1.065 55 I HN 0.556 nan 8.210 nan 0.000 0.418 56 H N 1.530 120.631 119.070 0.053 0.000 2.276 56 H HA -0.201 4.355 4.556 -0.000 0.000 0.301 56 H C 2.219 177.577 175.328 0.052 0.000 1.073 56 H CA 1.856 57.932 56.048 0.047 0.000 1.311 56 H CB -0.246 29.552 29.762 0.059 0.000 1.379 56 H HN 0.233 nan 8.280 nan 0.000 0.494 57 M N 0.545 120.277 119.600 0.220 0.000 2.521 57 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 57 M C 1.899 178.238 176.300 0.064 0.000 1.068 57 M CA 1.508 56.897 55.300 0.147 0.000 1.060 57 M CB -0.149 32.543 32.600 0.153 0.000 1.398 57 M HN 0.364 nan 8.290 nan 0.000 0.473 58 A N 0.074 122.920 122.820 0.044 0.000 2.030 58 A HA 0.387 4.707 4.320 -0.000 0.000 0.215 58 A C 1.565 179.156 177.584 0.012 0.000 1.164 58 A CA 1.004 53.084 52.037 0.071 0.000 0.697 58 A CB -0.859 18.185 19.000 0.073 0.000 0.827 58 A HN 0.714 nan 8.150 nan 0.000 0.457 59 G N -0.848 107.887 108.800 -0.108 0.000 2.582 59 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.288 59 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.288 59 G C 1.352 176.155 174.900 -0.161 0.000 1.247 59 G CA 1.296 46.287 45.100 -0.183 0.000 0.972 59 G HN 1.477 nan 8.290 nan 0.000 0.557 60 A N -1.613 121.061 122.820 -0.243 0.000 1.978 60 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 60 A C 1.977 179.478 177.584 -0.138 0.000 1.170 60 A CA 2.375 54.291 52.037 -0.202 0.000 0.636 60 A CB -0.782 18.076 19.000 -0.237 0.000 0.810 60 A HN 0.840 nan 8.150 nan 0.000 0.448 61 H N -0.064 118.993 119.070 -0.023 0.000 2.492 61 H HA -0.097 4.459 4.556 -0.000 0.000 0.296 61 H C 2.430 177.750 175.328 -0.012 0.000 1.095 61 H CA 1.076 57.116 56.048 -0.014 0.000 1.281 61 H CB -0.702 29.054 29.762 -0.010 0.000 1.374 61 H HN 0.561 nan 8.280 nan 0.000 0.545 62 A N 1.169 124.036 122.820 0.078 0.000 1.917 62 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 62 A C 1.490 179.092 177.584 0.029 0.000 1.182 62 A CA 0.728 52.791 52.037 0.044 0.000 0.633 62 A CB -0.323 18.685 19.000 0.013 0.000 0.819 62 A HN 0.250 nan 8.150 nan 0.000 0.448 63 E N 0.326 120.536 120.200 0.018 0.000 2.614 63 E HA 0.191 4.541 4.350 -0.000 0.000 0.245 63 E C 1.064 177.676 176.600 0.021 0.000 1.039 63 E CA 0.954 57.360 56.400 0.010 0.000 0.948 63 E CB -0.562 29.138 29.700 0.000 0.000 0.937 63 E HN 0.901 nan 8.360 nan 0.000 0.498 64 G N 2.872 111.678 108.800 0.010 0.000 2.159 64 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.256 64 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.256 64 G C 0.384 175.292 174.900 0.014 0.000 0.977 64 G CA 0.320 45.426 45.100 0.010 0.000 0.652 64 G HN 0.823 nan 8.290 nan 0.000 0.531 65 A N -0.659 122.171 122.820 0.017 0.000 2.239 65 A HA 0.748 5.068 4.320 -0.000 0.000 0.303 65 A C -0.149 177.437 177.584 0.004 0.000 1.114 65 A CA -0.076 51.973 52.037 0.020 0.000 0.871 65 A CB 0.721 19.741 19.000 0.034 0.000 1.201 65 A HN 0.190 nan 8.150 nan 0.000 0.506 66 D N -0.392 120.022 120.400 0.023 0.000 2.342 66 D HA 0.568 5.208 4.640 -0.000 0.000 0.243 66 D C -1.056 175.269 176.300 0.042 0.000 1.019 66 D CA 0.128 54.130 54.000 0.002 0.000 0.864 66 D CB 2.010 42.867 40.800 0.096 0.000 1.315 66 D HN 0.437 nan 8.370 nan 0.000 0.468 67 I N 1.337 121.890 120.570 -0.029 0.000 2.545 67 I HA 0.328 4.497 4.170 -0.000 0.000 0.292 67 I C -1.534 174.604 176.117 0.035 0.000 1.040 67 I CA -0.854 60.489 61.300 0.071 0.000 1.068 67 I CB 1.171 39.191 38.000 0.034 0.000 1.251 67 I HN 0.183 nan 8.210 nan 0.000 0.424 68 Y N 6.183 126.554 120.300 0.119 0.000 2.328 68 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 68 Y C -0.310 175.638 175.900 0.080 0.000 0.966 68 Y CA -0.850 57.343 58.100 0.156 0.000 1.136 68 Y CB 1.673 40.193 38.460 0.099 0.000 1.170 68 Y HN 0.130 nan 8.280 nan 0.000 0.470 69 V N 1.696 121.718 119.914 0.180 0.000 2.680 69 V HA 0.281 4.401 4.120 -0.000 0.000 0.309 69 V C 0.706 176.852 176.094 0.088 0.000 1.052 69 V CA -0.760 61.601 62.300 0.102 0.000 0.908 69 V CB 1.842 33.693 31.823 0.047 0.000 1.001 69 V HN 0.866 nan 8.190 nan 0.000 0.431 70 T N 1.206 115.794 114.554 0.056 0.000 3.118 70 T HA 0.262 4.612 4.350 -0.000 0.000 0.260 70 T C 0.253 174.965 174.700 0.019 0.000 1.139 70 T CA 0.644 62.768 62.100 0.040 0.000 1.085 70 T CB -0.013 68.867 68.868 0.020 0.000 0.934 70 T HN 0.329 nan 8.240 nan 0.000 0.518 71 L N 0.357 121.581 121.223 0.002 0.000 2.518 71 L HA 0.431 4.771 4.340 -0.000 0.000 0.257 71 L C -0.840 176.019 176.870 -0.018 0.000 0.980 71 L CA -0.925 53.907 54.840 -0.013 0.000 0.837 71 L CB 2.790 44.817 42.059 -0.053 0.000 1.410 71 L HN 0.106 nan 8.230 nan 0.000 0.410 72 E N 3.504 123.698 120.200 -0.010 0.000 2.480 72 E HA 0.124 4.474 4.350 -0.000 0.000 0.258 72 E C -2.204 174.376 176.600 -0.033 0.000 0.984 72 E CA -1.218 55.174 56.400 -0.014 0.000 0.930 72 E CB 0.830 30.527 29.700 -0.004 0.000 0.936 72 E HN 0.240 nan 8.360 nan 0.000 0.466 73 P HA -0.080 nan 4.420 nan 0.000 0.269 73 P C -0.639 176.647 177.300 -0.023 0.000 1.217 73 P CA -0.356 62.723 63.100 -0.036 0.000 0.783 73 P CB 0.410 32.095 31.700 -0.025 0.000 0.898 74 c N 1.191 119.792 118.600 0.002 0.000 2.665 74 c HA 0.163 4.732 4.570 -0.000 0.000 0.416 74 c C 1.728 175.808 174.090 -0.018 0.000 1.305 74 c CA 0.736 57.103 56.329 0.063 0.000 1.903 74 c CB -0.896 41.703 42.510 0.148 0.000 2.704 74 c HN 0.700 nan 8.230 nan 0.000 0.629 75 S N -0.448 115.243 115.700 -0.014 0.000 2.651 75 S HA 0.048 4.518 4.470 -0.000 0.000 0.259 75 S C 0.292 174.697 174.600 -0.325 0.000 1.073 75 S CA -0.201 57.910 58.200 -0.149 0.000 1.090 75 S CB -0.315 62.848 63.200 -0.061 0.000 1.042 75 S HN 0.962 nan 8.310 nan 0.000 0.581 76 H N 0.724 119.621 119.070 -0.289 0.000 2.607 76 H HA 0.466 5.022 4.556 -0.000 0.000 0.367 76 H C -1.581 173.491 175.328 -0.426 0.000 1.181 76 H CA -0.130 55.749 56.048 -0.282 0.000 1.402 76 H CB 0.140 29.850 29.762 -0.087 0.000 1.474 76 H HN 0.238 nan 8.280 nan 0.000 0.596 77 Y N 1.047 121.251 120.300 -0.161 0.000 2.328 77 Y HA 0.465 5.015 4.550 -0.000 0.000 0.337 77 Y C 0.862 176.690 175.900 -0.120 0.000 0.966 77 Y CA 0.255 58.234 58.100 -0.200 0.000 1.136 77 Y CB 2.045 40.459 38.460 -0.077 0.000 1.170 77 Y HN 0.944 nan 8.280 nan 0.000 0.470 78 G N 2.177 110.951 108.800 -0.043 0.000 2.830 78 G HA2 0.115 4.075 3.960 -0.000 0.000 0.177 78 G HA3 0.115 4.075 3.960 -0.000 0.000 0.177 78 G C 0.761 175.676 174.900 0.026 0.000 1.649 78 G CA -0.223 44.907 45.100 0.051 0.000 0.867 78 G HN 0.290 nan 8.290 nan 0.000 0.780 79 K N 0.478 120.879 120.400 0.002 0.000 2.057 79 K HA 0.157 4.477 4.320 -0.000 0.000 0.209 79 K C 1.506 178.090 176.600 -0.026 0.000 1.028 79 K CA 1.382 57.664 56.287 -0.007 0.000 0.950 79 K CB -0.809 31.683 32.500 -0.012 0.000 0.784 79 K HN 0.522 nan 8.250 nan 0.000 0.448 80 T N 1.405 115.924 114.554 -0.059 0.000 2.927 80 T HA 0.341 4.691 4.350 -0.000 0.000 0.281 80 T C -2.516 172.142 174.700 -0.070 0.000 0.998 80 T CA -1.858 60.205 62.100 -0.062 0.000 1.019 80 T CB 1.297 70.114 68.868 -0.085 0.000 1.061 80 T HN -0.038 nan 8.240 nan 0.000 0.518 81 P HA 0.204 nan 4.420 nan 0.000 0.265 81 P C -2.523 174.730 177.300 -0.079 0.000 1.193 81 P CA -1.065 62.031 63.100 -0.007 0.000 0.765 81 P CB -0.461 31.250 31.700 0.018 0.000 0.823 82 P HA 0.017 nan 4.420 nan 0.000 0.271 82 P C 0.804 178.058 177.300 -0.076 0.000 1.216 82 P CA -0.190 62.794 63.100 -0.195 0.000 0.771 82 P CB 0.509 31.966 31.700 -0.404 0.000 0.864 83 c N 2.847 121.438 118.600 -0.015 0.000 2.398 83 c HA -0.164 4.406 4.570 -0.000 0.000 0.282 83 c C 2.855 176.940 174.090 -0.008 0.000 1.275 83 c CA 1.361 57.698 56.329 0.014 0.000 1.797 83 c CB -2.152 40.398 42.510 0.067 0.000 1.991 83 c HN 0.667 nan 8.230 nan 0.000 0.505 84 A N 0.576 123.378 122.820 -0.030 0.000 1.872 84 A HA -0.175 4.144 4.320 -0.000 0.000 0.214 84 A C 2.232 179.805 177.584 -0.017 0.000 1.187 84 A CA 1.605 53.624 52.037 -0.030 0.000 0.614 84 A CB -0.664 18.309 19.000 -0.044 0.000 0.826 84 A HN 0.678 nan 8.150 nan 0.000 0.442 85 E N -0.526 119.665 120.200 -0.015 0.000 2.110 85 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 85 E C 1.879 178.489 176.600 0.017 0.000 0.988 85 E CA 0.968 57.384 56.400 0.025 0.000 0.804 85 E CB -0.126 29.622 29.700 0.080 0.000 0.745 85 E HN 0.384 nan 8.360 nan 0.000 0.458 86 L N 1.298 122.525 121.223 0.006 0.000 2.046 86 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 86 L C 2.196 179.069 176.870 0.005 0.000 1.077 86 L CA 1.523 56.367 54.840 0.007 0.000 0.747 86 L CB -0.811 41.252 42.059 0.006 0.000 0.896 86 L HN 0.319 nan 8.230 nan 0.000 0.432 87 I N -0.745 119.825 120.570 0.000 0.000 2.226 87 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 87 I C 2.525 178.635 176.117 -0.011 0.000 1.100 87 I CA 1.134 62.430 61.300 -0.006 0.000 1.374 87 I CB -0.186 37.805 38.000 -0.016 0.000 1.057 87 I HN 0.190 nan 8.210 nan 0.000 0.413 88 I N 0.976 121.541 120.570 -0.009 0.000 2.099 88 I HA -0.360 3.810 4.170 -0.000 0.000 0.239 88 I C 2.151 178.265 176.117 -0.006 0.000 1.066 88 I CA 2.042 63.337 61.300 -0.009 0.000 1.324 88 I CB -0.601 37.400 38.000 0.000 0.000 1.037 88 I HN 0.319 nan 8.210 nan 0.000 0.401 89 N N 0.209 118.909 118.700 0.001 0.000 2.205 89 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 89 N C 1.861 177.368 175.510 -0.004 0.000 1.015 89 N CA 1.453 54.503 53.050 0.000 0.000 0.862 89 N CB -0.116 38.374 38.487 0.005 0.000 0.986 89 N HN 0.362 nan 8.380 nan 0.000 0.429 90 S N -0.641 115.057 115.700 -0.003 0.000 2.474 90 S HA 0.065 4.535 4.470 -0.000 0.000 0.235 90 S C 1.508 176.104 174.600 -0.008 0.000 0.997 90 S CA 1.251 59.448 58.200 -0.005 0.000 0.949 90 S CB 0.131 63.331 63.200 0.000 0.000 0.766 90 S HN 0.519 nan 8.310 nan 0.000 0.517 91 G N 0.953 109.747 108.800 -0.009 0.000 2.612 91 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.200 91 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.200 91 G C 0.128 175.020 174.900 -0.014 0.000 1.053 91 G CA -0.360 44.734 45.100 -0.010 0.000 0.707 91 G HN 0.572 nan 8.290 nan 0.000 0.497 92 I N 2.442 123.004 120.570 -0.014 0.000 3.435 92 I HA -0.177 3.993 4.170 -0.000 0.000 0.354 92 I C 1.678 177.767 176.117 -0.046 0.000 1.211 92 I CA 0.745 62.029 61.300 -0.027 0.000 1.512 92 I CB 0.356 38.338 38.000 -0.031 0.000 1.295 92 I HN 0.200 nan 8.210 nan 0.000 0.472 93 K N 6.268 126.637 120.400 -0.052 0.000 2.314 93 K HA 0.122 4.442 4.320 -0.000 0.000 0.198 93 K C 0.689 177.222 176.600 -0.111 0.000 1.045 93 K CA 0.611 56.859 56.287 -0.064 0.000 0.988 93 K CB 0.155 32.628 32.500 -0.046 0.000 0.783 93 K HN 0.600 nan 8.250 nan 0.000 0.484 94 R N 0.258 120.665 120.500 -0.155 0.000 2.566 94 R HA 0.319 4.659 4.340 -0.000 0.000 0.271 94 R C -1.707 174.367 176.300 -0.377 0.000 1.071 94 R CA -0.345 55.585 56.100 -0.283 0.000 0.915 94 R CB 1.729 31.830 30.300 -0.332 0.000 1.228 94 R HN -0.225 nan 8.270 nan 0.000 0.449 95 V N 4.093 123.743 119.914 -0.439 0.000 2.715 95 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 95 V C -1.002 174.724 176.094 -0.612 0.000 1.054 95 V CA -0.605 61.458 62.300 -0.395 0.000 0.928 95 V CB 1.832 33.536 31.823 -0.199 0.000 1.007 95 V HN 0.595 nan 8.190 nan 0.000 0.437 96 F N 2.630 122.409 119.950 -0.285 0.000 2.359 96 F HA 0.522 5.049 4.527 -0.000 0.000 0.369 96 F C 0.028 175.777 175.800 -0.085 0.000 1.084 96 F CA -0.606 57.256 58.000 -0.230 0.000 1.096 96 F CB 1.612 40.351 39.000 -0.434 0.000 1.335 96 F HN 0.148 nan 8.300 nan 0.000 0.457 97 V N 3.477 123.437 119.914 0.076 0.000 2.465 97 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 97 V C 0.837 176.985 176.094 0.090 0.000 1.045 97 V CA -0.172 62.167 62.300 0.065 0.000 0.938 97 V CB 1.203 33.036 31.823 0.017 0.000 0.986 97 V HN 0.873 nan 8.190 nan 0.000 0.467 98 A N 5.432 128.303 122.820 0.085 0.000 1.935 98 A HA 0.330 4.650 4.320 -0.000 0.000 0.214 98 A C 0.762 178.380 177.584 0.057 0.000 1.178 98 A CA 1.261 53.345 52.037 0.078 0.000 0.640 98 A CB 0.012 19.055 19.000 0.071 0.000 0.825 98 A HN 0.931 nan 8.150 nan 0.000 0.447 99 M N -3.019 116.608 119.600 0.046 0.000 2.682 99 M HA 0.580 5.060 4.480 -0.000 0.000 0.272 99 M C -1.252 175.068 176.300 0.033 0.000 1.232 99 M CA -0.848 54.476 55.300 0.040 0.000 0.849 99 M CB 1.478 34.105 32.600 0.045 0.000 1.695 99 M HN -0.046 nan 8.290 nan 0.000 0.481 100 R N 0.392 120.911 120.500 0.031 0.000 2.549 100 R HA 0.421 4.761 4.340 -0.000 0.000 0.259 100 R C -0.938 175.384 176.300 0.036 0.000 1.095 100 R CA -0.799 55.316 56.100 0.025 0.000 1.148 100 R CB 0.693 31.003 30.300 0.018 0.000 1.181 100 R HN 0.779 nan 8.270 nan 0.000 0.571 101 D N 0.548 120.967 120.400 0.032 0.000 2.455 101 D HA 0.017 4.657 4.640 -0.000 0.000 0.241 101 D C -1.646 174.687 176.300 0.056 0.000 1.138 101 D CA -1.232 52.799 54.000 0.052 0.000 0.877 101 D CB 1.061 41.883 40.800 0.037 0.000 1.187 101 D HN 0.106 nan 8.370 nan 0.000 0.451 102 P HA -0.118 nan 4.420 nan 0.000 0.215 102 P C -0.201 177.092 177.300 -0.012 0.000 1.157 102 P CA 0.723 63.850 63.100 0.044 0.000 0.863 102 P CB -0.014 31.727 31.700 0.067 0.000 0.787 103 N N 1.021 119.717 118.700 -0.007 0.000 2.406 103 N HA -0.019 4.721 4.740 -0.000 0.000 0.274 103 N C -1.387 174.109 175.510 -0.024 0.000 1.249 103 N CA -1.619 51.410 53.050 -0.035 0.000 0.951 103 N CB -0.189 38.286 38.487 -0.020 0.000 1.241 103 N HN 0.073 nan 8.380 nan 0.000 0.485 104 P HA -0.195 nan 4.420 nan 0.000 0.224 104 P C 1.187 178.477 177.300 -0.017 0.000 1.142 104 P CA 0.470 63.556 63.100 -0.024 0.000 0.778 104 P CB 0.350 32.030 31.700 -0.034 0.000 0.764 105 L N -0.697 120.516 121.223 -0.018 0.000 2.313 105 L HA 0.011 4.351 4.340 -0.000 0.000 0.214 105 L C 1.961 178.831 176.870 -0.000 0.000 1.119 105 L CA 1.248 56.082 54.840 -0.009 0.000 0.809 105 L CB -0.570 41.482 42.059 -0.012 0.000 0.933 105 L HN -0.099 nan 8.230 nan 0.000 0.449 106 V N -0.624 119.290 119.914 -0.000 0.000 3.307 106 V HA 0.290 4.410 4.120 -0.000 0.000 0.244 106 V C 1.315 177.413 176.094 0.006 0.000 1.196 106 V CA 0.385 62.688 62.300 0.006 0.000 1.132 106 V CB -0.154 31.672 31.823 0.005 0.000 0.875 106 V HN 0.348 nan 8.190 nan 0.000 0.468 107 A N 1.312 124.135 122.820 0.005 0.000 2.573 107 A HA 0.275 4.595 4.320 -0.000 0.000 0.266 107 A C 1.710 179.296 177.584 0.004 0.000 1.007 107 A CA 1.257 53.297 52.037 0.006 0.000 0.878 107 A CB -1.209 17.792 19.000 0.002 0.000 0.886 107 A HN 1.649 nan 8.150 nan 0.000 0.507 108 G N 2.049 110.851 108.800 0.004 0.000 2.199 108 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 108 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 108 G C 1.220 176.120 174.900 -0.000 0.000 0.982 108 G CA 0.908 46.009 45.100 0.001 0.000 0.632 108 G HN 0.965 nan 8.290 nan 0.000 0.529 109 R N 0.674 121.175 120.500 0.002 0.000 2.081 109 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 109 R C 2.805 179.102 176.300 -0.005 0.000 1.131 109 R CA 2.319 58.421 56.100 0.003 0.000 0.960 109 R CB -0.805 29.499 30.300 0.007 0.000 0.856 109 R HN 0.472 nan 8.270 nan 0.000 0.436 110 G N 1.707 110.500 108.800 -0.012 0.000 2.414 110 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 110 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 110 G C 1.456 176.344 174.900 -0.020 0.000 1.188 110 G CA 0.680 45.767 45.100 -0.021 0.000 0.783 110 G HN 0.183 nan 8.290 nan 0.000 0.537 111 I N 1.357 121.916 120.570 -0.019 0.000 2.185 111 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 111 I C 2.857 178.961 176.117 -0.022 0.000 1.088 111 I CA 1.613 62.898 61.300 -0.025 0.000 1.347 111 I CB -1.373 36.615 38.000 -0.020 0.000 1.041 111 I HN 0.183 nan 8.210 nan 0.000 0.415 112 S N 0.335 116.027 115.700 -0.012 0.000 2.353 112 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 112 S C 2.098 176.696 174.600 -0.005 0.000 1.035 112 S CA 1.796 59.992 58.200 -0.006 0.000 1.025 112 S CB -0.234 62.967 63.200 0.002 0.000 0.902 112 S HN 0.399 nan 8.310 nan 0.000 0.440 113 M N 0.507 120.107 119.600 -0.000 0.000 2.065 113 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 113 M C 2.116 178.414 176.300 -0.003 0.000 1.069 113 M CA 1.832 57.137 55.300 0.007 0.000 1.110 113 M CB -0.292 32.315 32.600 0.012 0.000 1.328 113 M HN 0.386 nan 8.290 nan 0.000 0.405 114 M N -0.210 119.380 119.600 -0.017 0.000 2.108 114 M HA -0.263 4.217 4.480 -0.000 0.000 0.261 114 M C 1.988 178.269 176.300 -0.033 0.000 1.066 114 M CA 1.794 57.077 55.300 -0.029 0.000 1.107 114 M CB -0.643 31.930 32.600 -0.045 0.000 1.356 114 M HN 0.213 nan 8.290 nan 0.000 0.406 115 K N 0.310 120.691 120.400 -0.033 0.000 2.063 115 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 115 K C 1.929 178.515 176.600 -0.024 0.000 1.048 115 K CA 1.666 57.933 56.287 -0.034 0.000 0.928 115 K CB -0.322 32.160 32.500 -0.030 0.000 0.713 115 K HN 0.416 nan 8.250 nan 0.000 0.442 116 E N 0.609 120.801 120.200 -0.014 0.000 2.160 116 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 116 E C 1.330 177.924 176.600 -0.010 0.000 0.991 116 E CA 1.063 57.459 56.400 -0.008 0.000 0.810 116 E CB -0.001 29.700 29.700 0.002 0.000 0.742 116 E HN 0.331 nan 8.360 nan 0.000 0.466 117 A N -0.110 122.702 122.820 -0.012 0.000 2.259 117 A HA 0.281 4.600 4.320 -0.000 0.000 0.208 117 A C 1.442 179.013 177.584 -0.022 0.000 1.201 117 A CA 0.741 52.770 52.037 -0.014 0.000 0.824 117 A CB -0.421 18.572 19.000 -0.011 0.000 0.838 117 A HN 0.430 nan 8.150 nan 0.000 0.485 118 G N -0.566 108.218 108.800 -0.027 0.000 2.160 118 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 118 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 118 G C -0.008 174.864 174.900 -0.047 0.000 1.022 118 G CA 0.342 45.423 45.100 -0.033 0.000 0.741 118 G HN 0.505 nan 8.290 nan 0.000 0.508 119 I N 0.601 121.137 120.570 -0.057 0.000 2.331 119 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 119 I C 0.776 176.829 176.117 -0.108 0.000 0.998 119 I CA -0.614 60.636 61.300 -0.083 0.000 1.267 119 I CB 1.467 39.416 38.000 -0.084 0.000 1.386 119 I HN 0.224 nan 8.210 nan 0.000 0.476 120 E N 6.017 126.133 120.200 -0.139 0.000 2.299 120 E HA 0.218 4.568 4.350 -0.000 0.000 0.272 120 E C -1.262 175.198 176.600 -0.233 0.000 1.043 120 E CA -0.388 55.914 56.400 -0.163 0.000 0.895 120 E CB 0.953 30.549 29.700 -0.172 0.000 1.011 120 E HN 0.349 nan 8.360 nan 0.000 0.432 121 V N 6.567 126.371 119.914 -0.183 0.000 2.328 121 V HA 0.318 4.438 4.120 -0.000 0.000 0.278 121 V C -0.035 175.954 176.094 -0.175 0.000 1.021 121 V CA -0.789 61.393 62.300 -0.196 0.000 0.838 121 V CB 1.164 32.917 31.823 -0.116 0.000 0.999 121 V HN 0.574 nan 8.190 nan 0.000 0.447 122 R N 3.680 124.031 120.500 -0.249 0.000 2.239 122 R HA 0.450 4.790 4.340 -0.000 0.000 0.332 122 R C -0.010 176.305 176.300 0.025 0.000 0.988 122 R CA -0.252 55.792 56.100 -0.093 0.000 0.859 122 R CB 1.070 31.336 30.300 -0.056 0.000 1.148 122 R HN 0.730 nan 8.270 nan 0.000 0.482 123 E N 0.060 120.279 120.200 0.031 0.000 2.283 123 E HA 0.491 4.841 4.350 -0.000 0.000 0.271 123 E C 0.603 177.250 176.600 0.078 0.000 1.031 123 E CA -0.028 56.403 56.400 0.052 0.000 0.868 123 E CB 1.421 31.136 29.700 0.026 0.000 1.094 123 E HN 0.719 nan 8.360 nan 0.000 0.401 124 G N 2.140 110.988 108.800 0.080 0.000 2.981 124 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.199 124 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.199 124 G C 0.013 174.963 174.900 0.083 0.000 1.586 124 G CA -0.481 44.664 45.100 0.075 0.000 1.162 124 G HN 0.477 nan 8.290 nan 0.000 0.538 125 I N 3.702 124.337 120.570 0.108 0.000 3.475 125 I HA -0.020 4.150 4.170 -0.000 0.000 0.350 125 I C 1.514 177.676 176.117 0.074 0.000 1.223 125 I CA 1.508 62.864 61.300 0.094 0.000 1.517 125 I CB -0.418 37.654 38.000 0.120 0.000 1.308 125 I HN 0.626 nan 8.210 nan 0.000 0.465 126 L N 4.036 125.290 121.223 0.052 0.000 3.678 126 L HA -0.357 3.983 4.340 -0.000 0.000 0.425 126 L C 1.748 178.642 176.870 0.041 0.000 1.240 126 L CA 0.399 55.263 54.840 0.039 0.000 0.876 126 L CB -1.946 40.132 42.059 0.032 0.000 1.766 126 L HN 0.885 nan 8.230 nan 0.000 0.917 127 A N -0.091 122.755 122.820 0.043 0.000 1.902 127 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 127 A C 1.915 179.521 177.584 0.036 0.000 1.181 127 A CA 1.935 53.997 52.037 0.042 0.000 0.623 127 A CB -0.188 18.837 19.000 0.042 0.000 0.818 127 A HN 0.689 nan 8.150 nan 0.000 0.443 128 D N 0.013 120.432 120.400 0.031 0.000 2.133 128 D HA -0.241 4.399 4.640 -0.000 0.000 0.192 128 D C 2.050 178.365 176.300 0.025 0.000 1.001 128 D CA 1.764 55.781 54.000 0.028 0.000 0.844 128 D CB -0.536 40.278 40.800 0.024 0.000 0.944 128 D HN 0.643 nan 8.370 nan 0.000 0.447 129 Q N 0.739 120.552 119.800 0.022 0.000 2.020 129 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 129 Q C 2.435 178.445 176.000 0.016 0.000 0.982 129 Q CA 1.350 57.162 55.803 0.016 0.000 0.838 129 Q CB -0.296 28.449 28.738 0.013 0.000 0.899 129 Q HN 0.264 nan 8.270 nan 0.000 0.423 130 A N 0.923 123.757 122.820 0.023 0.000 2.076 130 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 130 A C 1.871 179.473 177.584 0.029 0.000 1.160 130 A CA 1.715 53.766 52.037 0.024 0.000 0.653 130 A CB -0.328 18.691 19.000 0.032 0.000 0.801 130 A HN 0.288 nan 8.150 nan 0.000 0.455 131 E N -0.139 120.082 120.200 0.034 0.000 2.076 131 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 131 E C 2.203 178.823 176.600 0.033 0.000 0.979 131 E CA 0.979 57.406 56.400 0.044 0.000 0.807 131 E CB -0.089 29.637 29.700 0.044 0.000 0.761 131 E HN 0.632 nan 8.360 nan 0.000 0.454 132 R N -0.097 120.414 120.500 0.018 0.000 2.115 132 R HA -0.053 4.286 4.340 -0.000 0.000 0.230 132 R C 2.223 178.516 176.300 -0.012 0.000 1.111 132 R CA 0.865 56.966 56.100 0.002 0.000 0.976 132 R CB -0.394 29.906 30.300 0.001 0.000 0.870 132 R HN 0.154 nan 8.270 nan 0.000 0.445 133 L N 1.225 122.444 121.223 -0.006 0.000 2.187 133 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 133 L C -0.051 176.808 176.870 -0.019 0.000 1.100 133 L CA 1.887 56.717 54.840 -0.018 0.000 0.765 133 L CB -0.086 41.964 42.059 -0.016 0.000 0.904 133 L HN 0.100 nan 8.230 nan 0.000 0.437 134 N N -1.352 117.356 118.700 0.014 0.000 2.536 134 N HA 0.059 4.799 4.740 -0.000 0.000 0.286 134 N C 0.832 176.399 175.510 0.096 0.000 1.577 134 N CA 0.138 53.225 53.050 0.062 0.000 0.883 134 N CB 0.289 38.831 38.487 0.092 0.000 1.390 134 N HN 0.261 nan 8.380 nan 0.000 0.491 135 E N 1.373 121.573 120.200 -0.001 0.000 2.136 135 E HA -0.315 4.035 4.350 -0.000 0.000 0.202 135 E C 1.028 177.570 176.600 -0.096 0.000 1.019 135 E CA 1.625 57.997 56.400 -0.047 0.000 0.819 135 E CB 0.254 29.874 29.700 -0.133 0.000 0.739 135 E HN 0.363 nan 8.360 nan 0.000 0.458 136 K N -0.394 119.885 120.400 -0.202 0.000 2.005 136 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 136 K C 2.108 178.804 176.600 0.159 0.000 1.044 136 K CA 1.157 57.345 56.287 -0.165 0.000 0.942 136 K CB -0.491 31.882 32.500 -0.211 0.000 0.727 136 K HN 0.134 nan 8.250 nan 0.000 0.439 137 F N 2.347 122.326 119.950 0.049 0.000 2.087 137 F HA -0.299 4.228 4.527 -0.000 0.000 0.299 137 F C 1.719 177.632 175.800 0.187 0.000 1.100 137 F CA 1.396 59.470 58.000 0.123 0.000 1.226 137 F CB -0.253 38.785 39.000 0.063 0.000 0.983 137 F HN -0.132 nan 8.300 nan 0.000 0.479 138 L N 0.302 121.640 121.223 0.191 0.000 2.012 138 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 138 L C 2.490 179.370 176.870 0.017 0.000 1.073 138 L CA 2.347 57.233 54.840 0.076 0.000 0.748 138 L CB -1.792 40.373 42.059 0.176 0.000 0.891 138 L HN 0.323 nan 8.230 nan 0.000 0.431 139 H N -1.068 118.037 119.070 0.057 0.000 2.289 139 H HA -0.296 4.260 4.556 -0.000 0.000 0.296 139 H C 2.106 177.465 175.328 0.053 0.000 1.091 139 H CA 2.124 58.229 56.048 0.096 0.000 1.274 139 H CB -0.386 29.531 29.762 0.258 0.000 1.364 139 H HN 0.250 nan 8.280 nan 0.000 0.490 140 F N -0.482 119.468 119.950 -0.001 0.000 2.250 140 F HA -0.174 4.352 4.527 -0.000 0.000 0.301 140 F C 2.092 177.759 175.800 -0.222 0.000 1.077 140 F CA 1.392 59.340 58.000 -0.088 0.000 1.348 140 F CB -0.198 38.775 39.000 -0.045 0.000 1.040 140 F HN 0.252 nan 8.300 nan 0.000 0.509 141 M N 0.145 119.533 119.600 -0.352 0.000 2.248 141 M HA 0.056 4.536 4.480 -0.000 0.000 0.265 141 M C 2.082 178.184 176.300 -0.330 0.000 1.079 141 M CA 1.513 56.555 55.300 -0.429 0.000 1.150 141 M CB -0.262 32.045 32.600 -0.489 0.000 1.366 141 M HN -0.063 nan 8.290 nan 0.000 0.433 142 R N -1.509 118.832 120.500 -0.264 0.000 2.240 142 R HA 0.053 4.393 4.340 -0.000 0.000 0.203 142 R C 1.536 177.682 176.300 -0.256 0.000 1.011 142 R CA 1.552 57.528 56.100 -0.207 0.000 1.007 142 R CB -0.239 29.982 30.300 -0.132 0.000 0.911 142 R HN 0.509 nan 8.270 nan 0.000 0.468 143 T N -4.326 110.005 114.554 -0.372 0.000 3.043 143 T HA 0.209 4.559 4.350 -0.000 0.000 0.272 143 T C 1.380 175.881 174.700 -0.333 0.000 0.990 143 T CA 0.406 62.291 62.100 -0.359 0.000 0.897 143 T CB 1.027 69.582 68.868 -0.522 0.000 1.111 143 T HN 0.265 nan 8.240 nan 0.000 0.529 144 G N 1.456 109.981 108.800 -0.458 0.000 2.196 144 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.268 144 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.268 144 G C -0.070 174.613 174.900 -0.362 0.000 0.975 144 G CA 0.788 45.591 45.100 -0.494 0.000 0.648 144 G HN 0.651 nan 8.290 nan 0.000 0.538 145 L N 0.057 121.142 121.223 -0.230 0.000 2.333 145 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 145 L C -2.057 174.998 176.870 0.308 0.000 1.010 145 L CA -2.458 52.411 54.840 0.049 0.000 0.818 145 L CB 2.174 44.272 42.059 0.065 0.000 1.306 145 L HN -0.164 nan 8.230 nan 0.000 0.430 146 P HA -0.033 nan 4.420 nan 0.000 0.271 146 P C -1.387 176.186 177.300 0.455 0.000 1.244 146 P CA -0.023 63.353 63.100 0.460 0.000 0.793 146 P CB 0.323 32.203 31.700 0.300 0.000 0.984 147 Y N 0.795 121.257 120.300 0.271 0.000 2.327 147 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 147 Y C -0.621 175.329 175.900 0.083 0.000 1.035 147 Y CA -0.202 57.978 58.100 0.132 0.000 1.165 147 Y CB 0.440 38.981 38.460 0.136 0.000 1.181 147 Y HN -0.034 nan 8.280 nan 0.000 0.494 148 V N 6.113 125.810 119.914 -0.361 0.000 2.328 148 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 148 V C -0.223 175.660 176.094 -0.352 0.000 1.021 148 V CA -0.634 61.505 62.300 -0.267 0.000 0.838 148 V CB 1.051 32.795 31.823 -0.131 0.000 0.999 148 V HN 0.833 nan 8.190 nan 0.000 0.447 149 T N 6.854 121.250 114.554 -0.262 0.000 2.770 149 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 149 T C -0.297 174.192 174.700 -0.352 0.000 0.988 149 T CA -0.294 61.694 62.100 -0.186 0.000 0.957 149 T CB 0.877 69.798 68.868 0.089 0.000 0.930 149 T HN 0.372 nan 8.240 nan 0.000 0.443 150 L N 3.906 124.892 121.223 -0.394 0.000 2.287 150 L HA 0.588 4.928 4.340 -0.000 0.000 0.287 150 L C 0.235 176.804 176.870 -0.501 0.000 1.022 150 L CA -0.845 53.650 54.840 -0.574 0.000 0.814 150 L CB 1.080 42.736 42.059 -0.672 0.000 1.217 150 L HN 0.322 nan 8.230 nan 0.000 0.420 151 K N 3.543 123.644 120.400 -0.498 0.000 2.324 151 K HA 0.891 5.211 4.320 -0.000 0.000 0.253 151 K C -1.681 174.902 176.600 -0.027 0.000 0.932 151 K CA -0.292 55.853 56.287 -0.237 0.000 0.799 151 K CB 2.416 34.755 32.500 -0.269 0.000 1.154 151 K HN 0.707 nan 8.250 nan 0.000 0.425 152 A N 1.878 124.788 122.820 0.149 0.000 2.609 152 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 152 A C -1.812 175.834 177.584 0.105 0.000 1.096 152 A CA -0.520 51.581 52.037 0.108 0.000 0.684 152 A CB 1.712 20.675 19.000 -0.062 0.000 1.282 152 A HN 0.728 nan 8.150 nan 0.000 0.412 153 A N 0.124 122.975 122.820 0.051 0.000 2.385 153 A HA 0.862 5.182 4.320 -0.000 0.000 0.290 153 A C -0.172 177.444 177.584 0.054 0.000 1.094 153 A CA 0.302 52.403 52.037 0.106 0.000 0.729 153 A CB 0.631 19.680 19.000 0.081 0.000 1.194 153 A HN 2.464 nan 8.150 nan 0.000 0.442 154 A N 1.390 124.288 122.820 0.130 0.000 2.437 154 A HA 0.940 5.260 4.320 -0.000 0.000 0.288 154 A C 0.485 178.155 177.584 0.142 0.000 1.201 154 A CA 0.094 52.194 52.037 0.105 0.000 0.795 154 A CB 0.638 19.668 19.000 0.050 0.000 1.359 154 A HN 1.953 nan 8.150 nan 0.000 0.435 155 S N -0.847 114.871 115.700 0.030 0.000 2.645 155 S HA 0.320 4.790 4.470 -0.000 0.000 0.266 155 S C 0.991 175.518 174.600 -0.122 0.000 1.258 155 S CA 0.094 58.291 58.200 -0.004 0.000 0.990 155 S CB 0.524 63.710 63.200 -0.022 0.000 0.967 155 S HN 1.441 nan 8.310 nan 0.000 0.556 156 L N 0.846 121.994 121.223 -0.126 0.000 2.187 156 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 156 L C 1.516 178.166 176.870 -0.366 0.000 1.100 156 L CA 2.159 56.841 54.840 -0.263 0.000 0.765 156 L CB -0.927 41.061 42.059 -0.118 0.000 0.904 156 L HN 0.912 nan 8.230 nan 0.000 0.437 157 D N -1.683 118.581 120.400 -0.228 0.000 2.395 157 D HA 0.126 4.766 4.640 -0.000 0.000 0.226 157 D C 1.204 177.392 176.300 -0.187 0.000 1.146 157 D CA 0.497 54.385 54.000 -0.187 0.000 0.830 157 D CB -0.353 40.387 40.800 -0.100 0.000 0.958 157 D HN 0.343 nan 8.370 nan 0.000 0.501 158 G N 1.053 109.691 108.800 -0.270 0.000 2.225 158 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 158 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 158 G C -0.139 174.706 174.900 -0.091 0.000 1.060 158 G CA -0.179 44.816 45.100 -0.176 0.000 0.833 158 G HN 0.277 nan 8.290 nan 0.000 0.498 159 K N -0.250 120.106 120.400 -0.074 0.000 2.259 159 K HA 0.598 4.918 4.320 -0.000 0.000 0.249 159 K C 0.916 177.492 176.600 -0.041 0.000 0.942 159 K CA -1.098 55.160 56.287 -0.050 0.000 0.816 159 K CB 1.584 34.061 32.500 -0.038 0.000 1.155 159 K HN -0.025 nan 8.250 nan 0.000 0.428 160 I N 0.408 120.951 120.570 -0.046 0.000 3.783 160 I HA 0.149 4.319 4.170 -0.000 0.000 0.310 160 I C 0.627 176.715 176.117 -0.048 0.000 1.274 160 I CA 0.347 61.618 61.300 -0.048 0.000 1.294 160 I CB -0.390 37.573 38.000 -0.062 0.000 1.051 160 I HN 0.615 nan 8.210 nan 0.000 0.435 161 A N 0.139 122.934 122.820 -0.042 0.000 2.511 161 A HA 0.556 4.876 4.320 -0.000 0.000 0.293 161 A C -0.037 177.530 177.584 -0.029 0.000 1.098 161 A CA -0.087 51.923 52.037 -0.045 0.000 0.643 161 A CB 0.478 19.445 19.000 -0.054 0.000 1.302 161 A HN 0.117 nan 8.150 nan 0.000 0.446 162 T N -1.814 112.723 114.554 -0.028 0.000 2.884 162 T HA 0.523 4.873 4.350 -0.000 0.000 0.277 162 T C 1.196 175.892 174.700 -0.007 0.000 0.976 162 T CA 0.475 62.567 62.100 -0.013 0.000 0.956 162 T CB 0.903 69.765 68.868 -0.009 0.000 1.113 162 T HN 0.916 nan 8.240 nan 0.000 0.554 163 S N 0.431 116.133 115.700 0.004 0.000 2.420 163 S HA -0.132 4.338 4.470 -0.000 0.000 0.237 163 S C 2.091 176.694 174.600 0.004 0.000 1.023 163 S CA 1.792 60.001 58.200 0.015 0.000 0.991 163 S CB -0.895 62.307 63.200 0.005 0.000 0.792 163 S HN 1.005 nan 8.310 nan 0.000 0.488 164 T N -2.737 111.812 114.554 -0.009 0.000 3.044 164 T HA 0.469 4.819 4.350 -0.000 0.000 0.250 164 T C 1.471 176.155 174.700 -0.026 0.000 1.081 164 T CA 0.913 63.004 62.100 -0.016 0.000 1.040 164 T CB 0.437 69.294 68.868 -0.019 0.000 0.962 164 T HN 0.559 nan 8.240 nan 0.000 0.506 165 G N 1.068 109.848 108.800 -0.033 0.000 2.201 165 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 165 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 165 G C -0.178 174.680 174.900 -0.071 0.000 0.994 165 G CA -0.035 45.036 45.100 -0.047 0.000 0.644 165 G HN 0.741 nan 8.290 nan 0.000 0.508 166 D N 0.972 121.326 120.400 -0.076 0.000 2.390 166 D HA 0.488 5.128 4.640 -0.000 0.000 0.236 166 D C 1.202 177.420 176.300 -0.137 0.000 1.189 166 D CA 1.445 55.372 54.000 -0.121 0.000 0.887 166 D CB 0.615 41.353 40.800 -0.103 0.000 1.198 166 D HN 0.896 nan 8.370 nan 0.000 0.444 167 S N -0.172 115.397 115.700 -0.218 0.000 2.923 167 S HA 0.049 4.519 4.470 -0.000 0.000 0.193 167 S C 0.903 175.308 174.600 -0.324 0.000 0.775 167 S CA -0.628 57.454 58.200 -0.197 0.000 1.205 167 S CB -0.635 62.485 63.200 -0.134 0.000 1.330 167 S HN 0.493 nan 8.310 nan 0.000 0.555 168 K N 1.048 121.078 120.400 -0.616 0.000 2.074 168 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 168 K C 0.025 176.034 176.600 -0.985 0.000 1.048 168 K CA 1.716 57.360 56.287 -1.072 0.000 0.926 168 K CB -0.083 31.149 32.500 -2.114 0.000 0.713 168 K HN 0.644 nan 8.250 nan 0.000 0.444 169 W N 0.265 121.561 121.300 -0.006 0.000 1.505 169 W HA 0.245 4.905 4.660 -0.000 0.000 0.300 169 W C 0.607 177.125 176.519 -0.002 0.000 0.826 169 W CA -1.114 56.228 57.345 -0.005 0.000 2.485 169 W CB -0.381 29.077 29.460 -0.004 0.000 2.163 169 W HN -0.001 nan 8.180 nan 0.000 0.518 170 I N 0.801 121.423 120.570 0.087 0.000 2.500 170 I HA 0.016 4.186 4.170 -0.000 0.000 0.252 170 I C 0.734 176.898 176.117 0.079 0.000 1.142 170 I CA 1.876 63.218 61.300 0.071 0.000 1.451 170 I CB 0.130 38.140 38.000 0.017 0.000 1.093 170 I HN -0.152 nan 8.210 nan 0.000 0.430 171 T N 0.081 114.671 114.554 0.059 0.000 2.879 171 T HA 0.463 4.813 4.350 -0.000 0.000 0.290 171 T C -0.043 174.673 174.700 0.027 0.000 0.993 171 T CA -0.212 61.909 62.100 0.035 0.000 0.975 171 T CB 0.552 69.406 68.868 -0.023 0.000 0.981 171 T HN 0.382 nan 8.240 nan 0.000 0.439 172 S N 3.335 119.054 115.700 0.030 0.000 2.553 172 S HA -0.011 4.459 4.470 -0.000 0.000 0.271 172 S C 1.240 175.840 174.600 0.000 0.000 1.362 172 S CA 0.169 58.386 58.200 0.028 0.000 1.010 172 S CB 0.431 63.646 63.200 0.026 0.000 0.865 172 S HN 0.865 nan 8.310 nan 0.000 0.543 173 E N 1.359 121.567 120.200 0.014 0.000 2.152 173 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 173 E C 2.054 178.647 176.600 -0.011 0.000 0.983 173 E CA 1.417 57.820 56.400 0.006 0.000 0.818 173 E CB -0.858 28.853 29.700 0.019 0.000 0.758 173 E HN 0.784 nan 8.360 nan 0.000 0.467 174 A N 0.708 123.524 122.820 -0.006 0.000 1.933 174 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 174 A C 2.395 179.961 177.584 -0.030 0.000 1.175 174 A CA 1.882 53.918 52.037 -0.003 0.000 0.628 174 A CB -0.880 18.130 19.000 0.015 0.000 0.814 174 A HN 0.380 nan 8.150 nan 0.000 0.444 175 A N -0.206 122.563 122.820 -0.087 0.000 1.855 175 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 175 A C 2.221 179.619 177.584 -0.309 0.000 1.191 175 A CA 1.267 53.141 52.037 -0.273 0.000 0.613 175 A CB -0.500 18.282 19.000 -0.363 0.000 0.829 175 A HN 0.431 nan 8.150 nan 0.000 0.442 176 R N -0.379 120.010 120.500 -0.184 0.000 2.112 176 R HA -0.262 4.078 4.340 -0.000 0.000 0.242 176 R C 2.454 178.728 176.300 -0.043 0.000 1.137 176 R CA 2.119 58.156 56.100 -0.106 0.000 0.944 176 R CB -0.846 29.427 30.300 -0.045 0.000 0.857 176 R HN 0.849 nan 8.270 nan 0.000 0.435 177 Q N 0.725 120.511 119.800 -0.024 0.000 2.050 177 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 177 Q C 1.801 177.822 176.000 0.035 0.000 0.980 177 Q CA 2.015 57.822 55.803 0.008 0.000 0.840 177 Q CB -0.236 28.505 28.738 0.005 0.000 0.898 177 Q HN 0.170 nan 8.270 nan 0.000 0.424 178 D N -0.128 120.297 120.400 0.043 0.000 2.158 178 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 178 D C 1.522 177.980 176.300 0.265 0.000 0.995 178 D CA 1.562 55.637 54.000 0.126 0.000 0.846 178 D CB -0.221 40.684 40.800 0.175 0.000 0.941 178 D HN 0.404 nan 8.370 nan 0.000 0.456 179 A N -0.175 122.792 122.820 0.244 0.000 2.119 179 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 179 A C 2.101 179.926 177.584 0.402 0.000 1.152 179 A CA 0.650 52.960 52.037 0.454 0.000 0.708 179 A CB -0.306 18.840 19.000 0.244 0.000 0.805 179 A HN 0.224 nan 8.150 nan 0.000 0.460 180 Q N -0.106 119.810 119.800 0.193 0.000 2.230 180 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 180 Q C 2.289 178.303 176.000 0.024 0.000 0.963 180 Q CA 1.527 57.394 55.803 0.107 0.000 0.866 180 Q CB -0.200 28.570 28.738 0.053 0.000 0.931 180 Q HN 1.025 nan 8.270 nan 0.000 0.452 181 Q N -0.743 119.041 119.800 -0.028 0.000 2.181 181 Q HA -0.207 4.133 4.340 -0.000 0.000 0.205 181 Q C 1.338 177.162 176.000 -0.293 0.000 0.980 181 Q CA 1.676 57.365 55.803 -0.189 0.000 0.862 181 Q CB -0.687 27.875 28.738 -0.292 0.000 0.905 181 Q HN 0.393 nan 8.270 nan 0.000 0.429 182 Y N 1.150 121.322 120.300 -0.212 0.000 2.274 182 Y HA -0.028 4.522 4.550 -0.000 0.000 0.290 182 Y C 2.295 177.937 175.900 -0.430 0.000 1.145 182 Y CA 1.013 58.891 58.100 -0.370 0.000 1.203 182 Y CB -0.130 37.975 38.460 -0.592 0.000 0.984 182 Y HN 0.049 nan 8.280 nan 0.000 0.533 183 R N 0.369 120.699 120.500 -0.282 0.000 2.200 183 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 183 R C 2.117 178.373 176.300 -0.073 0.000 1.127 183 R CA 1.372 57.387 56.100 -0.142 0.000 0.989 183 R CB -0.148 30.136 30.300 -0.026 0.000 0.869 183 R HN 0.342 nan 8.270 nan 0.000 0.459 184 K N 0.525 120.858 120.400 -0.111 0.000 2.211 184 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 184 K C 1.408 177.926 176.600 -0.136 0.000 1.052 184 K CA 1.404 57.628 56.287 -0.106 0.000 0.973 184 K CB 0.358 32.789 32.500 -0.115 0.000 0.766 184 K HN 0.131 nan 8.250 nan 0.000 0.466 185 T N -0.939 113.486 114.554 -0.215 0.000 3.144 185 T HA 0.127 4.477 4.350 -0.000 0.000 0.249 185 T C 0.235 174.690 174.700 -0.409 0.000 1.089 185 T CA -0.361 61.555 62.100 -0.307 0.000 0.989 185 T CB -0.205 68.427 68.868 -0.393 0.000 0.992 185 T HN 0.066 nan 8.240 nan 0.000 0.540 186 H N 0.435 119.475 119.070 -0.049 0.000 2.731 186 H HA 0.398 4.954 4.556 -0.000 0.000 0.368 186 H C 0.271 175.585 175.328 -0.024 0.000 1.168 186 H CA -0.710 55.339 56.048 0.001 0.000 1.181 186 H CB 1.995 31.789 29.762 0.054 0.000 1.743 186 H HN 0.138 nan 8.280 nan 0.000 0.547 187 Q N 0.535 120.403 119.800 0.112 0.000 2.425 187 Q HA 0.100 4.440 4.340 -0.000 0.000 0.204 187 Q C -0.137 175.842 176.000 -0.034 0.000 0.933 187 Q CA 0.193 56.000 55.803 0.005 0.000 0.939 187 Q CB 0.628 29.346 28.738 -0.034 0.000 1.044 187 Q HN 0.566 nan 8.270 nan 0.000 0.513 188 S N -0.827 114.884 115.700 0.019 0.000 2.565 188 S HA 0.586 5.056 4.470 -0.000 0.000 0.269 188 S C -1.003 173.613 174.600 0.026 0.000 1.153 188 S CA -0.954 57.220 58.200 -0.043 0.000 0.835 188 S CB 1.363 64.500 63.200 -0.104 0.000 1.122 188 S HN 0.118 nan 8.310 nan 0.000 0.462 189 I N 2.168 122.742 120.570 0.006 0.000 2.436 189 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 189 I C -1.028 175.078 176.117 -0.020 0.000 1.010 189 I CA -0.892 60.440 61.300 0.053 0.000 1.098 189 I CB 1.764 39.830 38.000 0.110 0.000 1.266 189 I HN 0.519 nan 8.210 nan 0.000 0.434 190 L N 7.700 128.882 121.223 -0.067 0.000 2.322 190 L HA 0.724 5.064 4.340 -0.000 0.000 0.279 190 L C -0.750 176.083 176.870 -0.060 0.000 1.036 190 L CA -0.400 54.406 54.840 -0.057 0.000 0.807 190 L CB 1.816 43.839 42.059 -0.060 0.000 1.226 190 L HN 0.355 nan 8.230 nan 0.000 0.433 191 V N 2.970 122.869 119.914 -0.025 0.000 3.000 191 V HA 0.574 4.694 4.120 -0.000 0.000 0.300 191 V C 0.383 176.466 176.094 -0.018 0.000 1.251 191 V CA -0.566 61.710 62.300 -0.040 0.000 0.972 191 V CB 2.141 33.943 31.823 -0.035 0.000 1.065 191 V HN 0.939 nan 8.190 nan 0.000 0.431 192 G N 1.103 109.879 108.800 -0.039 0.000 2.588 192 G HA2 0.451 4.411 3.960 -0.000 0.000 0.281 192 G HA3 0.451 4.411 3.960 -0.000 0.000 0.281 192 G C 1.208 176.098 174.900 -0.016 0.000 1.236 192 G CA 0.255 45.341 45.100 -0.024 0.000 0.969 192 G HN 1.093 nan 8.290 nan 0.000 0.504 193 V N -1.006 118.904 119.914 -0.007 0.000 2.453 193 V HA 0.042 4.162 4.120 -0.000 0.000 0.247 193 V C 2.802 178.886 176.094 -0.018 0.000 1.048 193 V CA 1.931 64.229 62.300 -0.003 0.000 1.049 193 V CB -1.491 30.335 31.823 0.005 0.000 0.672 193 V HN 0.758 nan 8.190 nan 0.000 0.457 194 G N 1.185 109.967 108.800 -0.030 0.000 2.491 194 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 194 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 194 G C 1.608 176.482 174.900 -0.043 0.000 1.180 194 G CA 1.980 47.058 45.100 -0.038 0.000 0.774 194 G HN 0.512 nan 8.290 nan 0.000 0.562 195 T N 0.872 115.395 114.554 -0.052 0.000 2.803 195 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 195 T C 2.470 177.148 174.700 -0.037 0.000 1.052 195 T CA 1.299 63.366 62.100 -0.054 0.000 1.136 195 T CB -0.270 68.557 68.868 -0.068 0.000 0.864 195 T HN 0.110 nan 8.240 nan 0.000 0.467 196 V N 2.742 122.640 119.914 -0.027 0.000 2.255 196 V HA -0.173 3.947 4.120 -0.000 0.000 0.243 196 V C 2.496 178.578 176.094 -0.020 0.000 1.038 196 V CA 1.889 64.178 62.300 -0.018 0.000 1.008 196 V CB -0.662 31.155 31.823 -0.009 0.000 0.645 196 V HN 0.624 nan 8.190 nan 0.000 0.449 197 K N 1.405 121.793 120.400 -0.020 0.000 2.442 197 K HA 0.054 4.373 4.320 -0.000 0.000 0.198 197 K C 1.688 178.274 176.600 -0.024 0.000 1.042 197 K CA 1.468 57.744 56.287 -0.019 0.000 0.958 197 K CB -0.198 32.292 32.500 -0.017 0.000 0.766 197 K HN 0.400 nan 8.250 nan 0.000 0.474 198 A N 0.844 123.646 122.820 -0.030 0.000 2.167 198 A HA 0.089 4.409 4.320 -0.000 0.000 0.208 198 A C 0.749 178.309 177.584 -0.040 0.000 1.198 198 A CA 0.358 52.372 52.037 -0.037 0.000 0.863 198 A CB 0.469 19.442 19.000 -0.045 0.000 0.904 198 A HN 0.249 nan 8.150 nan 0.000 0.484 199 D N -1.810 118.569 120.400 -0.035 0.000 2.449 199 D HA 0.057 4.697 4.640 -0.000 0.000 0.255 199 D C 0.083 176.369 176.300 -0.023 0.000 1.121 199 D CA 0.301 54.281 54.000 -0.034 0.000 0.830 199 D CB -0.174 40.603 40.800 -0.038 0.000 1.280 199 D HN 0.278 nan 8.370 nan 0.000 0.522 200 N N 1.308 119.996 118.700 -0.019 0.000 2.714 200 N HA -0.115 4.625 4.740 -0.000 0.000 0.252 200 N C -2.539 172.966 175.510 -0.008 0.000 1.014 200 N CA 0.280 53.323 53.050 -0.013 0.000 0.735 200 N CB -0.392 38.089 38.487 -0.011 0.000 0.924 200 N HN 0.151 nan 8.380 nan 0.000 0.540 201 P HA 0.099 nan 4.420 nan 0.000 0.274 201 P C 0.170 177.474 177.300 0.006 0.000 1.237 201 P CA -0.282 62.817 63.100 -0.001 0.000 0.793 201 P CB 1.656 33.354 31.700 -0.003 0.000 0.977 202 S N 0.876 116.584 115.700 0.012 0.000 2.486 202 S HA 0.092 4.562 4.470 -0.000 0.000 0.220 202 S C 1.068 175.680 174.600 0.020 0.000 1.011 202 S CA -0.234 57.975 58.200 0.016 0.000 0.921 202 S CB -0.945 62.265 63.200 0.017 0.000 0.785 202 S HN 0.448 nan 8.310 nan 0.000 0.517 203 L N 2.586 123.826 121.223 0.028 0.000 3.879 203 L HA -0.185 4.155 4.340 -0.000 0.000 0.481 203 L C 0.166 177.059 176.870 0.039 0.000 1.232 203 L CA 0.350 55.216 54.840 0.043 0.000 0.736 203 L CB -2.480 39.600 42.059 0.034 0.000 1.511 203 L HN 0.469 nan 8.230 nan 0.000 0.830 204 T N -3.560 111.016 114.554 0.037 0.000 2.888 204 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 204 T C -0.312 174.404 174.700 0.026 0.000 1.063 204 T CA -0.702 61.413 62.100 0.025 0.000 1.010 204 T CB 2.415 71.293 68.868 0.018 0.000 1.214 204 T HN 0.193 nan 8.240 nan 0.000 0.533 205 C N 1.107 120.415 119.300 0.012 0.000 2.264 205 C HA 0.582 5.042 4.460 -0.000 0.000 0.324 205 C C 1.436 176.427 174.990 0.001 0.000 1.267 205 C CA -0.608 58.412 59.018 0.004 0.000 1.618 205 C CB -0.524 27.209 27.740 -0.012 0.000 2.278 205 C HN 0.978 nan 8.230 nan 0.000 0.499 206 R N 2.663 123.165 120.500 0.004 0.000 2.290 206 R HA 0.117 4.457 4.340 -0.000 0.000 0.197 206 R C 0.402 176.699 176.300 -0.004 0.000 0.913 206 R CA -0.378 55.724 56.100 0.002 0.000 1.040 206 R CB 0.083 30.388 30.300 0.008 0.000 0.992 206 R HN 0.585 nan 8.270 nan 0.000 0.500 207 L N 2.756 123.973 121.223 -0.011 0.000 2.543 207 L HA 0.054 4.394 4.340 -0.000 0.000 0.285 207 L C -2.196 174.662 176.870 -0.020 0.000 1.236 207 L CA -1.292 53.536 54.840 -0.019 0.000 0.871 207 L CB 0.172 42.211 42.059 -0.033 0.000 1.121 207 L HN -0.127 nan 8.230 nan 0.000 0.501 208 P HA 0.037 nan 4.420 nan 0.000 0.264 208 P C -1.105 176.182 177.300 -0.023 0.000 1.193 208 P CA 0.300 63.389 63.100 -0.018 0.000 0.763 208 P CB 0.236 31.925 31.700 -0.017 0.000 0.810 209 N N 0.190 118.878 118.700 -0.019 0.000 2.483 209 N HA -0.081 4.659 4.740 -0.000 0.000 0.280 209 N C -0.775 174.720 175.510 -0.025 0.000 1.315 209 N CA 0.646 53.683 53.050 -0.022 0.000 0.637 209 N CB -1.137 37.334 38.487 -0.025 0.000 0.893 209 N HN 0.259 nan 8.380 nan 0.000 0.535 210 V N -1.193 118.709 119.914 -0.020 0.000 2.656 210 V HA 0.913 5.033 4.120 -0.000 0.000 0.307 210 V C 0.333 176.417 176.094 -0.017 0.000 1.051 210 V CA -0.498 61.789 62.300 -0.022 0.000 0.893 210 V CB 2.418 34.230 31.823 -0.019 0.000 0.999 210 V HN 0.442 nan 8.190 nan 0.000 0.426 211 T N 3.511 118.053 114.554 -0.020 0.000 2.879 211 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 211 T C -0.481 174.209 174.700 -0.016 0.000 0.993 211 T CA -0.291 61.801 62.100 -0.014 0.000 0.975 211 T CB 0.730 69.590 68.868 -0.014 0.000 0.981 211 T HN 1.362 nan 8.240 nan 0.000 0.439 212 K N 4.162 124.556 120.400 -0.009 0.000 5.393 212 K HA -0.140 4.179 4.320 -0.000 0.000 0.381 212 K C 0.002 176.590 176.600 -0.020 0.000 1.015 212 K CA 0.073 56.353 56.287 -0.011 0.000 1.190 212 K CB -0.320 32.170 32.500 -0.016 0.000 1.752 212 K HN 0.686 nan 8.250 nan 0.000 0.409 213 Q N 2.453 122.245 119.800 -0.015 0.000 2.342 213 Q HA -0.037 4.303 4.340 -0.000 0.000 0.330 213 Q C -1.832 174.146 176.000 -0.036 0.000 1.117 213 Q CA -0.120 55.671 55.803 -0.019 0.000 1.010 213 Q CB 0.135 28.867 28.738 -0.010 0.000 1.204 213 Q HN 0.450 nan 8.270 nan 0.000 0.400 214 P HA 0.032 nan 4.420 nan 0.000 0.271 214 P C -0.465 176.771 177.300 -0.106 0.000 1.233 214 P CA -0.214 62.852 63.100 -0.058 0.000 0.789 214 P CB 0.535 32.224 31.700 -0.018 0.000 0.951 215 V N 2.794 122.593 119.914 -0.192 0.000 2.455 215 V HA 0.146 4.266 4.120 -0.000 0.000 0.273 215 V C 1.228 177.169 176.094 -0.254 0.000 1.045 215 V CA -0.225 61.869 62.300 -0.343 0.000 0.976 215 V CB -0.199 31.198 31.823 -0.710 0.000 0.993 215 V HN 0.416 nan 8.190 nan 0.000 0.475 216 R N 3.973 124.363 120.500 -0.183 0.000 2.272 216 R HA 0.383 4.723 4.340 -0.000 0.000 0.334 216 R C -0.903 175.364 176.300 -0.053 0.000 1.117 216 R CA -0.295 55.758 56.100 -0.079 0.000 0.966 216 R CB 0.640 30.925 30.300 -0.025 0.000 1.049 216 R HN 0.523 nan 8.270 nan 0.000 0.477 217 V N 6.149 126.045 119.914 -0.030 0.000 2.347 217 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 217 V C 0.274 176.420 176.094 0.086 0.000 1.021 217 V CA -0.545 61.798 62.300 0.073 0.000 0.847 217 V CB 1.273 33.119 31.823 0.039 0.000 0.990 217 V HN 0.623 nan 8.190 nan 0.000 0.444 218 I N 5.718 126.383 120.570 0.159 0.000 2.339 218 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 218 I C -0.705 175.505 176.117 0.155 0.000 0.994 218 I CA -0.755 60.617 61.300 0.119 0.000 1.191 218 I CB 1.801 39.862 38.000 0.102 0.000 1.343 218 I HN 0.345 nan 8.210 nan 0.000 0.458 219 L N 6.870 128.138 121.223 0.075 0.000 2.312 219 L HA 0.248 4.588 4.340 -0.000 0.000 0.287 219 L C 0.388 177.302 176.870 0.073 0.000 1.091 219 L CA 0.615 55.494 54.840 0.065 0.000 0.846 219 L CB -0.139 41.914 42.059 -0.009 0.000 1.219 219 L HN 0.562 nan 8.230 nan 0.000 0.439 220 D N 0.830 121.299 120.400 0.115 0.000 2.481 220 D HA 0.510 5.150 4.640 -0.000 0.000 0.283 220 D C 0.332 176.672 176.300 0.067 0.000 1.192 220 D CA 0.210 54.258 54.000 0.080 0.000 1.100 220 D CB 1.713 42.568 40.800 0.090 0.000 1.166 220 D HN 0.507 nan 8.370 nan 0.000 0.584 221 T N -1.313 113.274 114.554 0.055 0.000 3.797 221 T HA -0.009 4.341 4.350 -0.000 0.000 0.246 221 T C 0.619 175.340 174.700 0.036 0.000 0.833 221 T CA -0.158 61.968 62.100 0.043 0.000 1.120 221 T CB 0.197 69.078 68.868 0.022 0.000 0.984 221 T HN 0.170 nan 8.240 nan 0.000 0.381 222 V N 2.453 122.383 119.914 0.026 0.000 3.099 222 V HA 0.521 4.641 4.120 -0.000 0.000 0.356 222 V C 0.369 176.475 176.094 0.021 0.000 1.364 222 V CA -0.228 62.085 62.300 0.020 0.000 1.229 222 V CB -0.952 30.879 31.823 0.012 0.000 1.227 222 V HN 0.569 nan 8.190 nan 0.000 0.493 223 L N 1.798 123.039 121.223 0.030 0.000 3.879 223 L HA -0.203 4.137 4.340 -0.000 0.000 0.481 223 L C 1.207 178.087 176.870 0.017 0.000 1.232 223 L CA 0.828 55.685 54.840 0.029 0.000 0.736 223 L CB -0.598 41.477 42.059 0.026 0.000 1.511 223 L HN 0.724 nan 8.230 nan 0.000 0.830 224 S N -0.404 115.305 115.700 0.015 0.000 2.614 224 S HA 0.240 4.710 4.470 -0.000 0.000 0.230 224 S C 0.554 175.156 174.600 0.003 0.000 0.952 224 S CA -0.447 57.758 58.200 0.007 0.000 0.949 224 S CB 0.146 63.349 63.200 0.005 0.000 0.786 224 S HN 0.514 nan 8.310 nan 0.000 0.478 225 I N 2.635 123.207 120.570 0.005 0.000 2.496 225 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 225 I C -2.632 173.476 176.117 -0.014 0.000 1.080 225 I CA -2.512 58.787 61.300 -0.002 0.000 1.404 225 I CB 1.079 39.080 38.000 0.003 0.000 1.403 225 I HN 0.004 nan 8.210 nan 0.000 0.539 226 P HA 0.051 nan 4.420 nan 0.000 0.265 226 P C -0.179 177.098 177.300 -0.038 0.000 1.222 226 P CA 0.126 63.214 63.100 -0.019 0.000 0.767 226 P CB 0.433 32.125 31.700 -0.014 0.000 0.801 227 E N 1.683 121.860 120.200 -0.038 0.000 2.333 227 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 227 E C 1.050 177.618 176.600 -0.053 0.000 1.007 227 E CA 0.474 56.832 56.400 -0.071 0.000 0.845 227 E CB -0.183 29.504 29.700 -0.020 0.000 0.766 227 E HN 0.527 nan 8.360 nan 0.000 0.507 228 D N 0.960 121.348 120.400 -0.020 0.000 2.421 228 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 228 D C 0.755 177.052 176.300 -0.004 0.000 1.022 228 D CA 2.012 56.010 54.000 -0.002 0.000 0.871 228 D CB 0.070 40.869 40.800 -0.002 0.000 1.026 228 D HN 0.254 nan 8.370 nan 0.000 0.462 229 A N -2.579 120.229 122.820 -0.021 0.000 2.457 229 A HA 0.499 4.818 4.320 -0.000 0.000 0.305 229 A C -0.108 177.463 177.584 -0.022 0.000 1.110 229 A CA 0.181 52.209 52.037 -0.015 0.000 0.616 229 A CB 1.136 20.142 19.000 0.010 0.000 1.371 229 A HN 0.008 nan 8.150 nan 0.000 0.525 230 K N -2.313 118.083 120.400 -0.006 0.000 5.147 230 K HA -0.238 4.082 4.320 -0.000 0.000 0.175 230 K C 1.588 178.184 176.600 -0.006 0.000 1.277 230 K CA 3.036 59.323 56.287 -0.001 0.000 0.622 230 K CB -2.641 29.857 32.500 -0.003 0.000 0.640 230 K HN 1.742 nan 8.250 nan 0.000 0.619 231 V N 0.578 120.488 119.914 -0.007 0.000 2.613 231 V HA -0.266 3.854 4.120 -0.000 0.000 0.259 231 V C 2.215 178.297 176.094 -0.021 0.000 1.099 231 V CA 2.512 64.811 62.300 -0.001 0.000 1.115 231 V CB -0.637 31.191 31.823 0.008 0.000 0.686 231 V HN 0.410 nan 8.190 nan 0.000 0.481 232 I N -0.532 119.993 120.570 -0.075 0.000 2.834 232 I HA 0.014 4.184 4.170 -0.000 0.000 0.239 232 I C 2.704 178.741 176.117 -0.133 0.000 1.073 232 I CA 1.343 62.528 61.300 -0.192 0.000 1.459 232 I CB -1.289 36.501 38.000 -0.350 0.000 1.288 232 I HN 0.366 nan 8.210 nan 0.000 0.455 233 C N 0.914 120.173 119.300 -0.067 0.000 2.446 233 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 233 C C 1.549 176.595 174.990 0.093 0.000 1.275 233 C CA -0.089 58.982 59.018 0.089 0.000 1.727 233 C CB -0.958 26.839 27.740 0.094 0.000 2.010 233 C HN 0.490 nan 8.230 nan 0.000 0.486 234 D N 1.782 122.212 120.400 0.050 0.000 2.426 234 D HA -0.065 4.575 4.640 -0.000 0.000 0.271 234 D C 0.083 176.417 176.300 0.058 0.000 1.376 234 D CA 0.424 54.452 54.000 0.047 0.000 1.149 234 D CB -0.094 40.724 40.800 0.029 0.000 1.118 234 D HN 0.576 nan 8.370 nan 0.000 0.529 235 Q N 3.668 123.514 119.800 0.076 0.000 3.223 235 Q HA 0.054 4.394 4.340 -0.000 0.000 0.299 235 Q C 0.888 176.925 176.000 0.060 0.000 1.385 235 Q CA -0.241 55.612 55.803 0.082 0.000 0.942 235 Q CB 0.552 29.349 28.738 0.097 0.000 1.748 235 Q HN 0.575 nan 8.270 nan 0.000 0.523 236 I N -0.988 119.611 120.570 0.048 0.000 3.616 236 I HA 0.239 4.409 4.170 -0.000 0.000 0.296 236 I C 0.744 176.879 176.117 0.031 0.000 1.226 236 I CA 0.361 61.682 61.300 0.036 0.000 1.394 236 I CB 0.070 38.087 38.000 0.028 0.000 1.171 236 I HN 0.167 nan 8.210 nan 0.000 0.442 237 A N 0.814 123.653 122.820 0.032 0.000 2.609 237 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 237 A C -2.741 174.862 177.584 0.032 0.000 1.096 237 A CA -0.970 51.079 52.037 0.020 0.000 0.684 237 A CB 0.720 19.717 19.000 -0.004 0.000 1.282 237 A HN -0.149 nan 8.150 nan 0.000 0.412 238 P HA 0.380 nan 4.420 nan 0.000 0.269 238 P C -0.616 176.692 177.300 0.014 0.000 1.209 238 P CA 0.427 63.565 63.100 0.064 0.000 0.776 238 P CB 0.712 32.434 31.700 0.038 0.000 0.876 239 T N 2.727 117.381 114.554 0.167 0.000 2.965 239 T HA 0.289 4.639 4.350 -0.000 0.000 0.306 239 T C -1.337 173.630 174.700 0.445 0.000 0.991 239 T CA -0.315 61.889 62.100 0.175 0.000 1.001 239 T CB 0.207 69.146 68.868 0.118 0.000 0.984 239 T HN 0.213 nan 8.240 nan 0.000 0.446 240 W N 4.095 125.482 121.300 0.144 0.000 2.314 240 W HA 0.603 5.263 4.660 -0.000 0.000 0.310 240 W C -0.342 176.320 176.519 0.239 0.000 1.075 240 W CA -1.807 55.657 57.345 0.198 0.000 1.253 240 W CB -0.047 29.524 29.460 0.186 0.000 1.238 240 W HN 0.452 nan 8.180 nan 0.000 0.440 241 I N 4.034 124.843 120.570 0.398 0.000 2.377 241 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 241 I C -0.740 175.565 176.117 0.314 0.000 0.987 241 I CA -0.925 60.574 61.300 0.332 0.000 1.185 241 I CB 0.880 38.993 38.000 0.188 0.000 1.341 241 I HN 0.001 nan 8.210 nan 0.000 0.455 242 F N 4.106 124.137 119.950 0.134 0.000 2.385 242 F HA 0.451 4.978 4.527 -0.000 0.000 0.360 242 F C 0.595 176.447 175.800 0.088 0.000 1.122 242 F CA -0.334 57.740 58.000 0.124 0.000 1.090 242 F CB 1.544 40.586 39.000 0.070 0.000 1.150 242 F HN 0.373 nan 8.300 nan 0.000 0.472 243 T N 0.080 114.747 114.554 0.189 0.000 2.883 243 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 243 T C 0.264 175.022 174.700 0.096 0.000 1.041 243 T CA -0.803 61.369 62.100 0.121 0.000 1.007 243 T CB 1.840 70.751 68.868 0.073 0.000 1.220 243 T HN 0.517 nan 8.240 nan 0.000 0.552 244 T N -1.924 112.669 114.554 0.065 0.000 2.708 244 T HA 0.708 5.058 4.350 -0.000 0.000 0.256 244 T C 1.667 176.384 174.700 0.029 0.000 0.946 244 T CA -0.131 61.998 62.100 0.048 0.000 1.039 244 T CB 0.289 69.181 68.868 0.040 0.000 1.557 244 T HN 0.567 nan 8.240 nan 0.000 0.576 245 A N 0.339 123.172 122.820 0.021 0.000 1.929 245 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 245 A C 2.379 179.970 177.584 0.011 0.000 1.176 245 A CA 0.522 52.566 52.037 0.012 0.000 0.628 245 A CB -0.760 18.246 19.000 0.009 0.000 0.816 245 A HN 0.629 nan 8.150 nan 0.000 0.444 246 R N 0.656 121.164 120.500 0.013 0.000 2.185 246 R HA -0.091 4.249 4.340 -0.000 0.000 0.247 246 R C 1.276 177.583 176.300 0.012 0.000 1.159 246 R CA 0.817 56.924 56.100 0.011 0.000 0.988 246 R CB -1.710 28.597 30.300 0.012 0.000 0.871 246 R HN 0.514 nan 8.270 nan 0.000 0.458 247 A N 2.160 124.989 122.820 0.015 0.000 2.583 247 A HA -0.067 4.253 4.320 -0.000 0.000 0.231 247 A C -0.000 177.590 177.584 0.010 0.000 1.065 247 A CA -0.076 51.969 52.037 0.015 0.000 0.760 247 A CB 0.067 19.077 19.000 0.016 0.000 1.001 247 A HN 0.159 nan 8.150 nan 0.000 0.509 248 D N 0.868 121.274 120.400 0.010 0.000 2.274 248 D HA 0.236 4.876 4.640 -0.000 0.000 0.239 248 D C 1.129 177.433 176.300 0.008 0.000 1.104 248 D CA -0.405 53.600 54.000 0.008 0.000 0.840 248 D CB 0.725 41.531 40.800 0.010 0.000 1.100 248 D HN 0.456 nan 8.370 nan 0.000 0.477 249 E N 3.707 123.909 120.200 0.004 0.000 2.035 249 E HA -0.251 4.099 4.350 -0.000 0.000 0.204 249 E C 1.414 178.019 176.600 0.007 0.000 1.025 249 E CA 1.276 57.678 56.400 0.002 0.000 0.835 249 E CB -0.281 29.419 29.700 -0.001 0.000 0.764 249 E HN 0.621 nan 8.360 nan 0.000 0.457 250 E N 1.036 121.242 120.200 0.011 0.000 2.086 250 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 250 E C 2.044 178.660 176.600 0.027 0.000 1.012 250 E CA 1.323 57.733 56.400 0.017 0.000 0.812 250 E CB -0.386 29.325 29.700 0.017 0.000 0.743 250 E HN 0.338 nan 8.360 nan 0.000 0.453 251 K N 1.058 121.473 120.400 0.025 0.000 2.057 251 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 251 K C 2.142 178.762 176.600 0.033 0.000 1.049 251 K CA 1.366 57.672 56.287 0.031 0.000 0.931 251 K CB 0.049 32.562 32.500 0.021 0.000 0.714 251 K HN -0.042 nan 8.250 nan 0.000 0.440 252 K N 0.647 121.060 120.400 0.021 0.000 2.001 252 K HA -0.166 4.153 4.320 -0.000 0.000 0.214 252 K C 1.948 178.565 176.600 0.027 0.000 1.050 252 K CA 1.979 58.275 56.287 0.016 0.000 0.934 252 K CB -0.052 32.447 32.500 -0.001 0.000 0.718 252 K HN 0.094 nan 8.250 nan 0.000 0.443 253 K N 0.393 120.808 120.400 0.026 0.000 2.515 253 K HA -0.098 4.222 4.320 -0.000 0.000 0.196 253 K C 2.035 178.678 176.600 0.072 0.000 1.038 253 K CA 0.494 56.801 56.287 0.033 0.000 0.967 253 K CB 0.059 32.569 32.500 0.016 0.000 0.780 253 K HN 0.121 nan 8.250 nan 0.000 0.483 254 R N 0.987 121.543 120.500 0.093 0.000 2.080 254 R HA 0.021 4.361 4.340 -0.000 0.000 0.222 254 R C 1.988 178.472 176.300 0.307 0.000 1.107 254 R CA 0.649 56.844 56.100 0.159 0.000 0.980 254 R CB 0.027 30.407 30.300 0.134 0.000 0.879 254 R HN 0.113 nan 8.270 nan 0.000 0.439 255 L N 0.166 121.501 121.223 0.186 0.000 2.109 255 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 255 L C 2.242 179.265 176.870 0.255 0.000 1.086 255 L CA 0.997 55.903 54.840 0.110 0.000 0.760 255 L CB -0.203 41.836 42.059 -0.033 0.000 0.910 255 L HN 0.168 nan 8.230 nan 0.000 0.437 256 S N 0.098 115.899 115.700 0.169 0.000 2.469 256 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 256 S C 2.030 176.735 174.600 0.174 0.000 0.998 256 S CA 0.888 59.169 58.200 0.135 0.000 0.957 256 S CB -0.161 63.070 63.200 0.051 0.000 0.764 256 S HN 0.467 nan 8.310 nan 0.000 0.514 257 A N 0.112 123.067 122.820 0.225 0.000 2.172 257 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 257 A C 1.415 179.010 177.584 0.018 0.000 1.154 257 A CA 0.941 53.028 52.037 0.085 0.000 0.701 257 A CB -0.474 18.529 19.000 0.006 0.000 0.789 257 A HN 0.456 nan 8.150 nan 0.000 0.465 258 F N -1.504 118.460 119.950 0.023 0.000 2.287 258 F HA 0.418 4.945 4.527 -0.000 0.000 0.276 258 F C 2.143 177.966 175.800 0.039 0.000 1.047 258 F CA 1.021 59.040 58.000 0.032 0.000 1.194 258 F CB -0.406 38.617 39.000 0.039 0.000 1.118 258 F HN 0.227 nan 8.300 nan 0.000 0.556 259 G N -0.920 108.055 108.800 0.291 0.000 4.511 259 G HA2 0.100 4.060 3.960 -0.000 0.000 0.220 259 G HA3 0.100 4.060 3.960 -0.000 0.000 0.220 259 G C -0.801 174.205 174.900 0.177 0.000 0.733 259 G CA -0.361 44.850 45.100 0.184 0.000 0.897 259 G HN 0.073 nan 8.290 nan 0.000 0.691 260 V N 2.193 122.210 119.914 0.172 0.000 2.585 260 V HA 0.247 4.367 4.120 -0.000 0.000 0.296 260 V C 0.263 176.432 176.094 0.124 0.000 1.035 260 V CA -0.386 62.002 62.300 0.146 0.000 1.084 260 V CB 1.187 33.048 31.823 0.063 0.000 0.953 260 V HN 0.297 nan 8.190 nan 0.000 0.483 261 N N 4.078 122.880 118.700 0.170 0.000 2.473 261 N HA 0.565 5.305 4.740 -0.000 0.000 0.291 261 N C -0.880 174.663 175.510 0.056 0.000 1.083 261 N CA -0.350 52.715 53.050 0.024 0.000 0.951 261 N CB 1.744 40.155 38.487 -0.127 0.000 1.164 261 N HN 0.534 nan 8.380 nan 0.000 0.480 262 I N 2.520 123.029 120.570 -0.102 0.000 2.466 262 I HA 0.350 4.519 4.170 -0.000 0.000 0.289 262 I C -1.069 174.893 176.117 -0.259 0.000 1.026 262 I CA -0.683 60.581 61.300 -0.059 0.000 1.078 262 I CB 1.318 39.287 38.000 -0.051 0.000 1.249 262 I HN 0.239 nan 8.210 nan 0.000 0.429 263 F N 3.269 122.978 119.950 -0.403 0.000 2.426 263 F HA 0.416 4.943 4.527 -0.000 0.000 0.348 263 F C 0.561 176.193 175.800 -0.280 0.000 1.124 263 F CA -0.831 56.881 58.000 -0.480 0.000 1.008 263 F CB 2.020 40.411 39.000 -1.014 0.000 1.139 263 F HN 0.326 nan 8.300 nan 0.000 0.452 264 T N 2.471 116.996 114.554 -0.048 0.000 2.771 264 T HA 0.784 5.134 4.350 -0.000 0.000 0.281 264 T C -0.498 174.223 174.700 0.035 0.000 0.982 264 T CA -0.735 61.367 62.100 0.004 0.000 0.978 264 T CB 1.042 69.895 68.868 -0.024 0.000 0.930 264 T HN 0.204 nan 8.240 nan 0.000 0.447 265 L N 2.834 124.101 121.223 0.073 0.000 2.358 265 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 265 L C 1.397 178.295 176.870 0.047 0.000 1.032 265 L CA -0.519 54.367 54.840 0.078 0.000 0.805 265 L CB 0.945 43.074 42.059 0.116 0.000 1.253 265 L HN 0.812 nan 8.230 nan 0.000 0.452 266 E N 0.180 120.404 120.200 0.038 0.000 2.335 266 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 266 E C -0.455 176.159 176.600 0.023 0.000 1.077 266 E CA -0.118 56.297 56.400 0.024 0.000 1.010 266 E CB -0.324 29.387 29.700 0.018 0.000 1.141 266 E HN 0.655 nan 8.360 nan 0.000 0.452 267 T N -1.576 112.996 114.554 0.029 0.000 2.916 267 T HA 0.312 4.662 4.350 -0.000 0.000 0.292 267 T C 0.491 175.204 174.700 0.021 0.000 1.055 267 T CA -0.818 61.294 62.100 0.022 0.000 1.009 267 T CB 1.810 70.691 68.868 0.021 0.000 1.118 267 T HN 0.045 nan 8.240 nan 0.000 0.497 268 E N 1.021 121.229 120.200 0.013 0.000 2.419 268 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 268 E C -0.279 176.325 176.600 0.008 0.000 1.040 268 E CA -0.444 55.963 56.400 0.011 0.000 0.900 268 E CB 0.189 29.893 29.700 0.006 0.000 1.054 268 E HN 0.497 nan 8.360 nan 0.000 0.462 269 R N 1.988 122.492 120.500 0.007 0.000 2.695 269 R HA 0.224 4.564 4.340 -0.000 0.000 0.288 269 R C 0.018 176.316 176.300 -0.002 0.000 1.344 269 R CA -0.686 55.412 56.100 -0.003 0.000 1.005 269 R CB 0.958 31.250 30.300 -0.013 0.000 1.233 269 R HN 0.134 nan 8.270 nan 0.000 0.442 270 I N 0.311 120.883 120.570 0.004 0.000 3.076 270 I HA -0.048 4.122 4.170 -0.000 0.000 0.287 270 I C 0.325 176.415 176.117 -0.046 0.000 1.204 270 I CA 0.732 62.035 61.300 0.004 0.000 1.370 270 I CB -0.492 37.512 38.000 0.007 0.000 1.444 270 I HN 0.501 nan 8.210 nan 0.000 0.549 271 Q N 5.328 125.105 119.800 -0.039 0.000 2.294 271 Q HA 0.202 4.542 4.340 -0.000 0.000 0.257 271 Q C 0.989 176.914 176.000 -0.125 0.000 0.955 271 Q CA -0.756 55.003 55.803 -0.074 0.000 0.936 271 Q CB 1.477 30.191 28.738 -0.040 0.000 1.188 271 Q HN 0.618 nan 8.270 nan 0.000 0.420 272 I N 6.150 126.588 120.570 -0.220 0.000 2.074 272 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 272 I C -0.718 175.267 176.117 -0.220 0.000 1.037 272 I CA 1.782 62.865 61.300 -0.362 0.000 1.301 272 I CB -2.313 35.362 38.000 -0.542 0.000 1.016 272 I HN 0.641 nan 8.210 nan 0.000 0.400 273 P HA -0.167 nan 4.420 nan 0.000 0.218 273 P C 1.079 178.368 177.300 -0.019 0.000 1.150 273 P CA 1.700 64.769 63.100 -0.052 0.000 0.841 273 P CB -0.044 31.637 31.700 -0.032 0.000 0.784 274 D N -1.404 118.985 120.400 -0.019 0.000 2.117 274 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 274 D C 2.020 178.358 176.300 0.064 0.000 0.982 274 D CA 0.879 54.901 54.000 0.036 0.000 0.828 274 D CB -0.870 39.961 40.800 0.051 0.000 0.967 274 D HN -0.003 nan 8.370 nan 0.000 0.464 275 V N 1.120 121.020 119.914 -0.025 0.000 2.261 275 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 275 V C 2.661 178.729 176.094 -0.044 0.000 1.047 275 V CA 1.172 63.391 62.300 -0.134 0.000 1.015 275 V CB -0.591 30.948 31.823 -0.474 0.000 0.642 275 V HN 0.196 nan 8.190 nan 0.000 0.446 276 L N -0.482 120.731 121.223 -0.016 0.000 2.043 276 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 276 L C 2.758 179.700 176.870 0.120 0.000 1.075 276 L CA 1.538 56.426 54.840 0.080 0.000 0.752 276 L CB -0.712 41.411 42.059 0.107 0.000 0.891 276 L HN 0.289 nan 8.230 nan 0.000 0.432 277 K N 0.086 120.544 120.400 0.098 0.000 2.026 277 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 277 K C 2.081 178.773 176.600 0.153 0.000 1.048 277 K CA 1.212 57.565 56.287 0.110 0.000 0.929 277 K CB -0.263 32.284 32.500 0.079 0.000 0.713 277 K HN 0.255 nan 8.250 nan 0.000 0.439 278 I N 1.430 122.108 120.570 0.181 0.000 2.208 278 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 278 I C 2.463 178.718 176.117 0.230 0.000 1.097 278 I CA 1.184 62.617 61.300 0.223 0.000 1.363 278 I CB -0.923 37.258 38.000 0.302 0.000 1.051 278 I HN 0.119 nan 8.210 nan 0.000 0.413 279 L N 0.669 122.040 121.223 0.247 0.000 2.027 279 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 279 L C 2.895 179.942 176.870 0.295 0.000 1.074 279 L CA 1.378 56.399 54.840 0.301 0.000 0.745 279 L CB -0.664 41.532 42.059 0.228 0.000 0.898 279 L HN 0.187 nan 8.230 nan 0.000 0.433 280 A N 0.064 123.052 122.820 0.280 0.000 1.892 280 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 280 A C 2.128 179.925 177.584 0.355 0.000 1.188 280 A CA 2.052 54.319 52.037 0.384 0.000 0.631 280 A CB -0.546 18.625 19.000 0.285 0.000 0.822 280 A HN 0.497 nan 8.150 nan 0.000 0.447 281 E N -0.418 119.931 120.200 0.248 0.000 2.051 281 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 281 E C 1.605 178.339 176.600 0.222 0.000 0.991 281 E CA 1.026 57.550 56.400 0.208 0.000 0.799 281 E CB -0.190 29.607 29.700 0.162 0.000 0.748 281 E HN 0.485 nan 8.360 nan 0.000 0.449 282 E N -0.164 120.185 120.200 0.248 0.000 2.510 282 E HA -0.077 4.273 4.350 -0.000 0.000 0.202 282 E C 0.867 177.644 176.600 0.295 0.000 1.072 282 E CA 0.786 57.348 56.400 0.271 0.000 0.883 282 E CB 0.069 29.959 29.700 0.317 0.000 0.818 282 E HN 0.455 nan 8.360 nan 0.000 0.548 283 G N 1.291 110.236 108.800 0.242 0.000 2.142 283 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.225 283 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.225 283 G C 0.028 174.926 174.900 -0.004 0.000 1.015 283 G CA -0.209 44.966 45.100 0.125 0.000 0.716 283 G HN 0.136 nan 8.290 nan 0.000 0.508 284 I N 1.046 121.648 120.570 0.052 0.000 2.306 284 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 284 I C 1.533 177.577 176.117 -0.121 0.000 1.036 284 I CA -0.738 60.549 61.300 -0.021 0.000 1.221 284 I CB 0.705 38.749 38.000 0.074 0.000 1.385 284 I HN 0.148 nan 8.210 nan 0.000 0.472 285 M N 3.509 122.910 119.600 -0.330 0.000 2.618 285 M HA 0.022 4.502 4.480 -0.000 0.000 0.240 285 M C 0.115 176.464 176.300 0.082 0.000 1.123 285 M CA 0.403 55.482 55.300 -0.368 0.000 1.060 285 M CB -0.068 32.215 32.600 -0.528 0.000 1.535 285 M HN 0.678 nan 8.290 nan 0.000 0.507 286 S N -1.145 114.626 115.700 0.118 0.000 2.542 286 S HA 0.628 5.098 4.470 -0.000 0.000 0.276 286 S C -0.942 173.768 174.600 0.183 0.000 1.148 286 S CA -1.065 57.291 58.200 0.259 0.000 0.886 286 S CB 1.924 65.349 63.200 0.374 0.000 1.109 286 S HN -0.087 nan 8.310 nan 0.000 0.458 287 V N 2.852 122.837 119.914 0.119 0.000 2.735 287 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 287 V C -1.619 174.323 176.094 -0.254 0.000 1.061 287 V CA -0.697 61.579 62.300 -0.039 0.000 0.913 287 V CB 1.940 33.736 31.823 -0.045 0.000 1.005 287 V HN 0.962 nan 8.190 nan 0.000 0.428 288 Y N 4.261 124.300 120.300 -0.436 0.000 2.842 288 Y HA 0.584 5.134 4.550 -0.000 0.000 0.334 288 Y C -0.397 175.321 175.900 -0.302 0.000 1.019 288 Y CA -0.888 56.891 58.100 -0.535 0.000 1.258 288 Y CB 1.255 39.451 38.460 -0.441 0.000 1.106 288 Y HN 0.368 nan 8.280 nan 0.000 0.545 289 V N 7.574 127.162 119.914 -0.543 0.000 2.338 289 V HA 0.100 4.220 4.120 -0.000 0.000 0.255 289 V C 0.609 176.505 176.094 -0.330 0.000 1.082 289 V CA 0.267 62.289 62.300 -0.463 0.000 0.951 289 V CB 0.364 31.762 31.823 -0.709 0.000 1.102 289 V HN 0.850 nan 8.190 nan 0.000 0.489 290 E N 3.359 123.383 120.200 -0.293 0.000 2.413 290 E HA 0.223 4.573 4.350 -0.000 0.000 0.203 290 E C 1.132 177.695 176.600 -0.062 0.000 0.957 290 E CA 0.196 56.529 56.400 -0.112 0.000 0.950 290 E CB 0.409 29.908 29.700 -0.335 0.000 0.957 290 E HN 0.608 nan 8.360 nan 0.000 0.497 291 G N 0.984 109.681 108.800 -0.172 0.000 2.539 291 G HA2 0.435 4.394 3.960 -0.000 0.000 0.258 291 G HA3 0.435 4.394 3.960 -0.000 0.000 0.258 291 G C 0.368 175.014 174.900 -0.424 0.000 1.202 291 G CA 0.042 44.994 45.100 -0.247 0.000 0.851 291 G HN 0.442 nan 8.290 nan 0.000 0.556 292 G N -0.674 107.928 108.800 -0.330 0.000 2.977 292 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 292 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 292 G C 0.856 175.508 174.900 -0.413 0.000 1.088 292 G CA 0.447 45.371 45.100 -0.293 0.000 0.845 292 G HN 1.504 nan 8.290 nan 0.000 0.565 293 S N 1.451 117.016 115.700 -0.225 0.000 2.406 293 S HA 0.243 4.713 4.470 -0.000 0.000 0.224 293 S C 2.671 177.222 174.600 -0.081 0.000 1.030 293 S CA 1.765 59.878 58.200 -0.145 0.000 0.958 293 S CB -0.153 62.991 63.200 -0.093 0.000 0.811 293 S HN 1.977 nan 8.310 nan 0.000 0.489 294 A N 0.848 123.618 122.820 -0.083 0.000 1.903 294 A HA 0.167 4.487 4.320 -0.000 0.000 0.213 294 A C 2.246 179.817 177.584 -0.022 0.000 1.185 294 A CA 1.190 53.197 52.037 -0.049 0.000 0.628 294 A CB -0.946 18.022 19.000 -0.054 0.000 0.830 294 A HN 0.397 nan 8.150 nan 0.000 0.446 295 V N 0.192 120.079 119.914 -0.044 0.000 2.282 295 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 295 V C 2.287 178.521 176.094 0.232 0.000 1.057 295 V CA 2.482 64.809 62.300 0.046 0.000 1.032 295 V CB -1.237 30.585 31.823 -0.002 0.000 0.645 295 V HN 0.738 nan 8.190 nan 0.000 0.447 296 H N -0.542 118.579 119.070 0.084 0.000 2.457 296 H HA -0.070 4.486 4.556 -0.000 0.000 0.294 296 H C 2.308 177.675 175.328 0.064 0.000 1.064 296 H CA 0.665 56.755 56.048 0.070 0.000 1.330 296 H CB -0.164 29.597 29.762 -0.002 0.000 1.395 296 H HN 0.525 nan 8.280 nan 0.000 0.541 297 G N 0.025 108.907 108.800 0.135 0.000 2.404 297 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 297 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 297 G C 1.829 176.735 174.900 0.009 0.000 1.174 297 G CA 0.880 46.000 45.100 0.034 0.000 0.780 297 G HN 0.273 nan 8.290 nan 0.000 0.537 298 S N 0.774 116.475 115.700 0.002 0.000 2.353 298 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 298 S C 1.994 176.560 174.600 -0.057 0.000 1.035 298 S CA 1.160 59.311 58.200 -0.082 0.000 1.025 298 S CB -0.464 62.630 63.200 -0.177 0.000 0.902 298 S HN 0.300 nan 8.310 nan 0.000 0.440 299 F N 1.330 121.286 119.950 0.010 0.000 2.202 299 F HA -0.104 4.423 4.527 -0.000 0.000 0.301 299 F C 2.219 178.087 175.800 0.113 0.000 1.082 299 F CA 0.720 58.747 58.000 0.046 0.000 1.313 299 F CB -0.501 38.509 39.000 0.017 0.000 1.024 299 F HN 0.034 nan 8.300 nan 0.000 0.495 300 V N -1.040 118.994 119.914 0.200 0.000 2.725 300 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 300 V C 2.451 178.720 176.094 0.292 0.000 1.058 300 V CA 1.116 63.520 62.300 0.173 0.000 1.080 300 V CB -0.371 31.436 31.823 -0.027 0.000 0.713 300 V HN 0.118 nan 8.190 nan 0.000 0.465 301 K N 0.582 121.041 120.400 0.099 0.000 2.001 301 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 301 K C 2.049 178.752 176.600 0.171 0.000 1.048 301 K CA 1.340 57.641 56.287 0.022 0.000 0.932 301 K CB -0.223 32.182 32.500 -0.158 0.000 0.715 301 K HN 0.421 nan 8.250 nan 0.000 0.437 302 E N -0.467 119.791 120.200 0.098 0.000 2.401 302 E HA -0.097 4.253 4.350 -0.000 0.000 0.199 302 E C 0.988 177.665 176.600 0.129 0.000 1.023 302 E CA 0.886 57.332 56.400 0.077 0.000 0.859 302 E CB -0.072 29.624 29.700 -0.006 0.000 0.780 302 E HN 0.593 nan 8.360 nan 0.000 0.523 303 G N 1.214 110.154 108.800 0.234 0.000 2.148 303 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 303 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 303 G C 0.417 175.378 174.900 0.101 0.000 0.981 303 G CA 0.357 45.583 45.100 0.209 0.000 0.670 303 G HN 0.330 nan 8.290 nan 0.000 0.528 304 C N 1.408 120.847 119.300 0.233 0.000 2.615 304 C HA 0.671 5.131 4.460 -0.000 0.000 0.503 304 C C 0.121 175.312 174.990 0.334 0.000 1.039 304 C CA -0.355 58.791 59.018 0.212 0.000 1.226 304 C CB -2.509 25.366 27.740 0.224 0.000 1.447 304 C HN 0.864 nan 8.230 nan 0.000 0.572 305 F N -0.576 119.362 119.950 -0.020 0.000 2.654 305 F HA 0.532 5.059 4.527 -0.000 0.000 0.314 305 F C -0.215 175.425 175.800 -0.267 0.000 1.116 305 F CA -0.899 57.000 58.000 -0.168 0.000 1.017 305 F CB 1.031 39.930 39.000 -0.168 0.000 1.285 305 F HN -0.038 nan 8.300 nan 0.000 0.448 306 Q N 0.780 120.301 119.800 -0.465 0.000 2.247 306 Q HA 0.338 4.678 4.340 -0.000 0.000 0.211 306 Q C -0.724 175.084 176.000 -0.321 0.000 0.861 306 Q CA 0.298 55.752 55.803 -0.582 0.000 0.949 306 Q CB 1.035 29.188 28.738 -0.976 0.000 1.115 306 Q HN 0.753 nan 8.270 nan 0.000 0.507 307 E N 0.103 120.215 120.200 -0.146 0.000 2.321 307 E HA 0.328 4.678 4.350 -0.000 0.000 0.281 307 E C -1.382 175.175 176.600 -0.071 0.000 0.910 307 E CA -0.427 55.953 56.400 -0.033 0.000 0.770 307 E CB 1.307 31.035 29.700 0.047 0.000 1.225 307 E HN -0.050 nan 8.360 nan 0.000 0.417 308 I N 5.272 125.753 120.570 -0.148 0.000 2.404 308 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 308 I C -0.342 175.538 176.117 -0.394 0.000 0.992 308 I CA -0.669 60.386 61.300 -0.409 0.000 1.149 308 I CB 1.371 39.024 38.000 -0.578 0.000 1.315 308 I HN 0.571 nan 8.210 nan 0.000 0.446 309 I N 6.574 126.887 120.570 -0.430 0.000 2.493 309 I HA 0.299 4.469 4.170 -0.000 0.000 0.279 309 I C -1.112 174.893 176.117 -0.187 0.000 1.045 309 I CA -0.385 60.705 61.300 -0.351 0.000 1.106 309 I CB 1.355 39.139 38.000 -0.361 0.000 1.216 309 I HN 0.184 nan 8.210 nan 0.000 0.459 310 F N 5.113 124.781 119.950 -0.471 0.000 2.444 310 F HA 0.462 4.989 4.527 -0.000 0.000 0.342 310 F C -0.316 175.087 175.800 -0.661 0.000 1.121 310 F CA -1.406 56.290 58.000 -0.506 0.000 0.997 310 F CB 1.301 39.955 39.000 -0.577 0.000 1.130 310 F HN 0.225 nan 8.300 nan 0.000 0.454 311 Y N 3.524 123.736 120.300 -0.147 0.000 2.335 311 Y HA 0.443 4.993 4.550 -0.000 0.000 0.339 311 Y C -0.591 175.304 175.900 -0.008 0.000 0.987 311 Y CA -0.593 57.446 58.100 -0.101 0.000 1.140 311 Y CB 0.823 39.286 38.460 0.006 0.000 1.173 311 Y HN 0.225 nan 8.280 nan 0.000 0.486 312 F N 2.261 122.322 119.950 0.185 0.000 2.411 312 F HA 0.673 5.200 4.527 -0.000 0.000 0.352 312 F C 0.418 176.276 175.800 0.097 0.000 1.123 312 F CA -1.752 56.310 58.000 0.103 0.000 1.044 312 F CB 0.954 39.998 39.000 0.074 0.000 1.135 312 F HN 0.506 nan 8.300 nan 0.000 0.461 313 A N 5.165 128.146 122.820 0.268 0.000 2.279 313 A HA 0.666 4.986 4.320 -0.000 0.000 0.303 313 A C -2.264 175.389 177.584 0.116 0.000 1.108 313 A CA -1.559 50.575 52.037 0.162 0.000 0.830 313 A CB 0.208 19.282 19.000 0.123 0.000 1.106 313 A HN 0.494 nan 8.150 nan 0.000 0.493 314 P HA 0.208 nan 4.420 nan 0.000 0.220 314 P C -1.001 176.322 177.300 0.039 0.000 1.806 314 P CA 0.292 63.425 63.100 0.055 0.000 0.976 314 P CB -0.541 31.189 31.700 0.050 0.000 1.952 315 K N 1.316 121.736 120.400 0.034 0.000 2.469 315 K HA 0.593 4.913 4.320 -0.000 0.000 0.254 315 K C -0.624 175.977 176.600 0.003 0.000 0.939 315 K CA -0.934 55.369 56.287 0.027 0.000 0.812 315 K CB 2.574 35.104 32.500 0.050 0.000 1.301 315 K HN 0.101 nan 8.250 nan 0.000 0.433 316 L N 4.001 125.224 121.223 0.000 0.000 2.316 316 L HA 0.420 4.760 4.340 -0.000 0.000 0.280 316 L C 0.597 177.465 176.870 -0.003 0.000 1.006 316 L CA -0.349 54.482 54.840 -0.015 0.000 0.836 316 L CB 1.095 43.144 42.059 -0.017 0.000 1.221 316 L HN 0.678 nan 8.230 nan 0.000 0.418 317 I N 1.542 122.107 120.570 -0.009 0.000 2.731 317 I HA 0.128 4.298 4.170 -0.000 0.000 0.260 317 I C 1.552 177.667 176.117 -0.004 0.000 1.138 317 I CA 0.621 61.921 61.300 0.000 0.000 1.461 317 I CB 0.038 38.037 38.000 -0.001 0.000 1.128 317 I HN 0.846 nan 8.210 nan 0.000 0.438 318 G N 1.048 109.841 108.800 -0.013 0.000 2.707 318 G HA2 0.007 3.967 3.960 -0.000 0.000 0.279 318 G HA3 0.007 3.967 3.960 -0.000 0.000 0.279 318 G C 0.364 175.266 174.900 0.003 0.000 1.345 318 G CA -0.271 44.824 45.100 -0.008 0.000 0.912 318 G HN 1.141 nan 8.290 nan 0.000 0.563 319 G N -2.455 106.351 108.800 0.010 0.000 3.039 319 G HA2 0.386 4.346 3.960 -0.000 0.000 0.686 319 G HA3 0.386 4.346 3.960 -0.000 0.000 0.686 319 G C 0.067 175.000 174.900 0.055 0.000 1.066 319 G CA 0.407 45.523 45.100 0.026 0.000 0.774 319 G HN 1.956 nan 8.290 nan 0.000 0.591 320 T N 1.702 116.317 114.554 0.101 0.000 2.667 320 T HA 0.440 4.790 4.350 -0.000 0.000 0.305 320 T C 1.255 176.115 174.700 0.266 0.000 1.022 320 T CA 1.252 63.453 62.100 0.168 0.000 0.995 320 T CB 0.203 69.248 68.868 0.295 0.000 1.026 320 T HN 1.500 nan 8.240 nan 0.000 0.527 321 H N -2.128 116.932 119.070 -0.017 0.000 3.612 321 H HA -0.162 4.394 4.556 -0.000 0.000 0.212 321 H C 0.457 175.771 175.328 -0.023 0.000 1.041 321 H CA 0.722 56.759 56.048 -0.019 0.000 1.205 321 H CB -1.925 27.827 29.762 -0.016 0.000 1.159 321 H HN 0.810 nan 8.280 nan 0.000 0.323 322 A N 1.436 124.298 122.820 0.071 0.000 2.331 322 A HA 0.494 4.814 4.320 -0.000 0.000 0.283 322 A C -1.916 175.664 177.584 -0.007 0.000 1.142 322 A CA -1.129 50.923 52.037 0.025 0.000 0.812 322 A CB 0.420 19.428 19.000 0.014 0.000 1.074 322 A HN 0.127 nan 8.150 nan 0.000 0.497 323 P HA 0.054 nan 4.420 nan 0.000 0.264 323 P C 0.175 177.451 177.300 -0.040 0.000 1.229 323 P CA 0.307 63.385 63.100 -0.036 0.000 0.780 323 P CB 0.305 31.980 31.700 -0.041 0.000 0.808 324 S N 3.503 119.178 115.700 -0.041 0.000 2.641 324 S HA 0.210 4.679 4.470 -0.000 0.000 0.261 324 S C 1.620 176.192 174.600 -0.046 0.000 1.257 324 S CA -0.819 57.356 58.200 -0.040 0.000 0.983 324 S CB 0.229 63.411 63.200 -0.030 0.000 0.990 324 S HN 0.290 nan 8.310 nan 0.000 0.572 325 L N -0.272 120.919 121.223 -0.055 0.000 1.971 325 L HA 0.018 4.358 4.340 -0.000 0.000 0.215 325 L C 0.548 177.416 176.870 -0.003 0.000 1.072 325 L CA 1.526 56.316 54.840 -0.084 0.000 0.758 325 L CB -0.307 41.662 42.059 -0.151 0.000 0.889 325 L HN 0.593 nan 8.230 nan 0.000 0.433 326 I N -0.122 120.466 120.570 0.030 0.000 2.464 326 I HA 0.109 4.279 4.170 -0.000 0.000 0.277 326 I C 0.077 176.192 176.117 -0.002 0.000 1.040 326 I CA -0.386 60.941 61.300 0.045 0.000 1.153 326 I CB 1.278 39.323 38.000 0.075 0.000 1.274 326 I HN 0.098 nan 8.210 nan 0.000 0.469 327 S N 4.388 120.076 115.700 -0.021 0.000 2.610 327 S HA 0.949 5.419 4.470 -0.000 0.000 0.273 327 S C 0.210 174.778 174.600 -0.053 0.000 1.274 327 S CA 0.119 58.294 58.200 -0.042 0.000 1.023 327 S CB 2.025 65.195 63.200 -0.049 0.000 0.962 327 S HN 1.021 nan 8.310 nan 0.000 0.523 328 G N 1.267 110.027 108.800 -0.067 0.000 2.316 328 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.349 328 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.349 328 G C 0.093 174.930 174.900 -0.106 0.000 1.274 328 G CA -0.109 44.943 45.100 -0.081 0.000 1.018 328 G HN 0.547 nan 8.290 nan 0.000 0.486 329 E N 0.299 120.425 120.200 -0.123 0.000 2.055 329 E HA -0.012 4.338 4.350 -0.000 0.000 0.209 329 E C 1.890 178.364 176.600 -0.209 0.000 1.036 329 E CA 2.735 59.047 56.400 -0.147 0.000 0.849 329 E CB -0.913 28.692 29.700 -0.157 0.000 0.767 329 E HN 2.234 nan 8.360 nan 0.000 0.461 330 G N 0.235 108.823 108.800 -0.353 0.000 2.645 330 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 330 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 330 G C -0.529 173.954 174.900 -0.694 0.000 1.331 330 G CA 0.021 44.810 45.100 -0.519 0.000 0.890 330 G HN 0.162 nan 8.290 nan 0.000 0.572 331 F N 0.825 120.782 119.950 0.011 0.000 2.467 331 F HA 0.528 5.055 4.527 -0.000 0.000 0.336 331 F C 1.498 177.302 175.800 0.007 0.000 1.123 331 F CA -0.702 57.304 58.000 0.010 0.000 0.964 331 F CB 1.951 40.959 39.000 0.014 0.000 1.136 331 F HN 0.556 nan 8.300 nan 0.000 0.447 332 Q N 0.971 120.862 119.800 0.151 0.000 1.941 332 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 332 Q C 0.901 176.956 176.000 0.092 0.000 0.982 332 Q CA 1.077 56.932 55.803 0.088 0.000 0.839 332 Q CB -0.053 28.720 28.738 0.058 0.000 0.904 332 Q HN 0.600 nan 8.270 nan 0.000 0.427 333 S N -0.817 114.938 115.700 0.092 0.000 2.610 333 S HA 0.114 4.583 4.470 -0.000 0.000 0.273 333 S C 0.706 175.342 174.600 0.061 0.000 1.274 333 S CA -0.444 57.792 58.200 0.061 0.000 1.023 333 S CB 0.998 64.222 63.200 0.041 0.000 0.962 333 S HN 0.214 nan 8.310 nan 0.000 0.523 334 M N 4.253 123.874 119.600 0.035 0.000 2.175 334 M HA -0.000 4.480 4.480 -0.000 0.000 0.264 334 M C 1.981 178.267 176.300 -0.023 0.000 1.063 334 M CA 1.747 57.056 55.300 0.015 0.000 1.119 334 M CB -0.556 32.052 32.600 0.013 0.000 1.377 334 M HN 0.846 nan 8.290 nan 0.000 0.415 335 K N -1.227 119.162 120.400 -0.019 0.000 2.228 335 K HA -0.184 4.135 4.320 -0.000 0.000 0.205 335 K C 0.238 176.795 176.600 -0.071 0.000 1.045 335 K CA 1.725 57.990 56.287 -0.036 0.000 0.931 335 K CB -0.649 31.839 32.500 -0.020 0.000 0.727 335 K HN 0.347 nan 8.250 nan 0.000 0.458 336 D N 1.392 121.741 120.400 -0.084 0.000 2.491 336 D HA 0.059 4.699 4.640 -0.000 0.000 0.228 336 D C -0.740 175.310 176.300 -0.417 0.000 1.183 336 D CA -0.014 53.889 54.000 -0.162 0.000 0.827 336 D CB 0.886 41.648 40.800 -0.063 0.000 0.989 336 D HN 0.006 nan 8.370 nan 0.000 0.494 337 V N 2.454 122.158 119.914 -0.351 0.000 2.350 337 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 337 V C -2.289 173.608 176.094 -0.328 0.000 1.028 337 V CA -1.702 60.306 62.300 -0.486 0.000 0.860 337 V CB 1.521 33.230 31.823 -0.189 0.000 0.990 337 V HN -0.080 nan 8.190 nan 0.000 0.453 338 P HA 0.251 nan 4.420 nan 0.000 0.271 338 P C -0.888 176.340 177.300 -0.120 0.000 1.216 338 P CA -0.333 62.651 63.100 -0.194 0.000 0.771 338 P CB 0.631 32.236 31.700 -0.157 0.000 0.864 339 L N 3.859 125.021 121.223 -0.103 0.000 2.312 339 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 339 L C -0.610 176.200 176.870 -0.099 0.000 1.070 339 L CA -0.042 54.742 54.840 -0.094 0.000 0.805 339 L CB 0.221 42.231 42.059 -0.081 0.000 1.174 339 L HN 0.280 nan 8.230 nan 0.000 0.434 340 L N 3.034 124.179 121.223 -0.131 0.000 2.585 340 L HA 0.630 4.970 4.340 -0.000 0.000 0.260 340 L C -0.501 176.252 176.870 -0.194 0.000 1.085 340 L CA -0.924 53.825 54.840 -0.151 0.000 0.913 340 L CB 0.834 42.788 42.059 -0.174 0.000 1.638 340 L HN 0.574 nan 8.230 nan 0.000 0.531 341 Q N 0.131 119.809 119.800 -0.204 0.000 2.263 341 Q HA 0.377 4.717 4.340 -0.000 0.000 0.262 341 Q C -1.765 174.149 176.000 -0.144 0.000 0.984 341 Q CA -0.599 55.109 55.803 -0.158 0.000 0.813 341 Q CB 1.767 30.468 28.738 -0.061 0.000 1.299 341 Q HN 0.297 nan 8.270 nan 0.000 0.428 342 F N 1.998 121.938 119.950 -0.016 0.000 2.541 342 F HA 0.046 4.573 4.527 -0.000 0.000 0.378 342 F C 1.716 177.505 175.800 -0.017 0.000 1.068 342 F CA 0.726 58.711 58.000 -0.025 0.000 1.199 342 F CB 1.174 40.164 39.000 -0.015 0.000 1.091 342 F HN 0.640 nan 8.300 nan 0.000 0.555 343 T N -2.111 112.543 114.554 0.167 0.000 3.015 343 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 343 T C -0.094 174.656 174.700 0.082 0.000 1.057 343 T CA 0.172 62.330 62.100 0.097 0.000 1.066 343 T CB 0.051 68.959 68.868 0.066 0.000 0.959 343 T HN 0.448 nan 8.240 nan 0.000 0.488 344 D N -0.244 120.206 120.400 0.084 0.000 2.878 344 D HA 0.404 5.044 4.640 -0.000 0.000 0.211 344 D C -1.693 174.605 176.300 -0.004 0.000 1.271 344 D CA -0.566 53.456 54.000 0.037 0.000 0.845 344 D CB 1.483 42.304 40.800 0.035 0.000 1.679 344 D HN 0.023 nan 8.370 nan 0.000 0.536 345 I N 3.410 123.962 120.570 -0.031 0.000 2.502 345 I HA 0.298 4.468 4.170 -0.000 0.000 0.276 345 I C 0.075 176.172 176.117 -0.033 0.000 1.057 345 I CA -0.318 60.940 61.300 -0.071 0.000 1.163 345 I CB 0.368 38.300 38.000 -0.113 0.000 1.288 345 I HN 0.275 nan 8.210 nan 0.000 0.479 346 T N 4.091 118.634 114.554 -0.017 0.000 2.937 346 T HA 0.465 4.815 4.350 -0.000 0.000 0.283 346 T C -0.095 174.623 174.700 0.030 0.000 1.012 346 T CA -0.580 61.529 62.100 0.014 0.000 0.997 346 T CB 2.280 71.170 68.868 0.036 0.000 1.136 346 T HN 0.476 nan 8.240 nan 0.000 0.551 347 Q N 1.552 121.380 119.800 0.047 0.000 2.397 347 Q HA 0.355 4.695 4.340 -0.000 0.000 0.260 347 Q C -1.469 174.578 176.000 0.078 0.000 1.002 347 Q CA -0.609 55.231 55.803 0.062 0.000 0.716 347 Q CB 0.378 29.143 28.738 0.044 0.000 1.258 347 Q HN 0.390 nan 8.270 nan 0.000 0.477 348 I N 4.277 124.915 120.570 0.114 0.000 2.282 348 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 348 I C 1.189 177.356 176.117 0.084 0.000 1.090 348 I CA 0.620 61.986 61.300 0.109 0.000 1.231 348 I CB -0.471 37.627 38.000 0.163 0.000 1.434 348 I HN 0.889 nan 8.210 nan 0.000 0.487 349 G N 7.593 116.428 108.800 0.059 0.000 2.547 349 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.271 349 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.271 349 G C 1.069 176.000 174.900 0.051 0.000 1.209 349 G CA 0.196 45.323 45.100 0.046 0.000 0.959 349 G HN 0.580 nan 8.290 nan 0.000 0.563 350 R N 1.208 121.737 120.500 0.048 0.000 2.189 350 R HA 0.065 4.405 4.340 -0.000 0.000 0.223 350 R C 0.351 176.695 176.300 0.074 0.000 1.092 350 R CA 1.349 57.480 56.100 0.052 0.000 0.989 350 R CB -0.267 30.060 30.300 0.044 0.000 0.876 350 R HN 0.595 nan 8.270 nan 0.000 0.457 351 D N 0.476 120.933 120.400 0.095 0.000 2.340 351 D HA 0.287 4.927 4.640 -0.000 0.000 0.251 351 D C -0.037 176.353 176.300 0.149 0.000 1.080 351 D CA -0.303 53.779 54.000 0.137 0.000 0.971 351 D CB 1.631 42.530 40.800 0.166 0.000 1.137 351 D HN -0.063 nan 8.370 nan 0.000 0.475 352 I N 0.840 121.512 120.570 0.170 0.000 2.382 352 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 352 I C 0.303 176.470 176.117 0.084 0.000 1.002 352 I CA -0.706 60.668 61.300 0.123 0.000 1.135 352 I CB 1.470 39.534 38.000 0.107 0.000 1.288 352 I HN -0.007 nan 8.210 nan 0.000 0.448 353 K N 7.074 127.498 120.400 0.040 0.000 2.267 353 K HA 0.398 4.718 4.320 -0.000 0.000 0.282 353 K C -1.323 175.154 176.600 -0.205 0.000 1.078 353 K CA -0.587 55.606 56.287 -0.156 0.000 0.903 353 K CB 0.674 33.093 32.500 -0.135 0.000 1.111 353 K HN 0.384 nan 8.250 nan 0.000 0.475 354 L N 3.763 124.813 121.223 -0.289 0.000 2.295 354 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 354 L C 0.123 176.895 176.870 -0.163 0.000 1.035 354 L CA 0.063 54.784 54.840 -0.199 0.000 0.806 354 L CB 1.600 43.543 42.059 -0.194 0.000 1.214 354 L HN 0.789 nan 8.230 nan 0.000 0.426 355 T N 1.520 116.057 114.554 -0.029 0.000 2.900 355 T HA 0.974 5.324 4.350 -0.000 0.000 0.295 355 T C -0.923 173.831 174.700 0.090 0.000 1.044 355 T CA -0.265 61.811 62.100 -0.040 0.000 0.995 355 T CB 1.927 70.770 68.868 -0.042 0.000 1.072 355 T HN 0.883 nan 8.240 nan 0.000 0.473 356 A N 2.568 125.368 122.820 -0.034 0.000 2.609 356 A HA 0.866 5.186 4.320 -0.000 0.000 0.291 356 A C -1.359 176.182 177.584 -0.072 0.000 1.096 356 A CA -1.076 50.920 52.037 -0.069 0.000 0.684 356 A CB 1.586 20.416 19.000 -0.285 0.000 1.282 356 A HN 0.916 nan 8.150 nan 0.000 0.412 357 K N 0.972 121.334 120.400 -0.064 0.000 2.477 357 K HA 0.602 4.922 4.320 -0.000 0.000 0.255 357 K C -2.941 173.609 176.600 -0.082 0.000 0.952 357 K CA -2.127 54.131 56.287 -0.048 0.000 0.826 357 K CB 2.381 34.866 32.500 -0.024 0.000 1.331 357 K HN 0.494 nan 8.250 nan 0.000 0.437 358 P HA -0.143 nan 4.420 nan 0.000 0.262 358 P C 0.155 177.387 177.300 -0.113 0.000 1.182 358 P CA 0.484 63.485 63.100 -0.165 0.000 0.761 358 P CB -0.176 31.342 31.700 -0.303 0.000 0.795 359 T N 0.000 114.494 114.554 -0.100 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 359 T CA 0.000 62.055 62.100 -0.075 0.000 1.349 359 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658