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 2hdj_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSKYQCVKLN DGHFMPVLGF GTYAPAEVPK SKALEAVKLA IEAGFHHIDS DATA SEQUENCE AHVYNNEEQV GLAIRSKIAD GSVKREDIFY TSKLWSNSHR PELVRPALER DATA SEQUENCE SLKNLQLDYV DLYLIHFPVS VKPGEEVIPK DENGKILFDT VDLCATWEAM DATA SEQUENCE EKCKDAGLAK SIGVSNFNHR LLEMILNKPG LKYKPVCNQV ECHPYFNQRK DATA SEQUENCE LLDFCKSKDI VLVAYSALGS HREEPWVDPN SPVLLEDPVL CALAKKHKRT DATA SEQUENCE PALIALRYQL QRGVVVLAKS YNEQRIRQNV QVFEFQLTSE EMKAIDGLNR DATA SEQUENCE NVRYLTLDIF AGPPNYPFSD EY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.375 176.300 0.125 0.000 2.045 2 D CA 0.000 54.052 54.000 0.086 0.000 0.868 2 D CB 0.000 40.834 40.800 0.056 0.000 0.688 3 S N -0.263 115.483 115.700 0.077 0.000 2.496 3 S HA 0.187 4.657 4.470 -0.000 0.000 0.224 3 S C 0.700 175.317 174.600 0.029 0.000 0.996 3 S CA 0.445 58.687 58.200 0.070 0.000 0.927 3 S CB 0.216 63.429 63.200 0.022 0.000 0.774 3 S HN 0.286 nan 8.310 nan 0.000 0.524 4 K N 0.490 120.887 120.400 -0.005 0.000 2.295 4 K HA 0.665 4.985 4.320 -0.000 0.000 0.239 4 K C -1.361 175.208 176.600 -0.052 0.000 0.991 4 K CA -0.984 55.199 56.287 -0.175 0.000 0.845 4 K CB 1.649 34.041 32.500 -0.179 0.000 1.197 4 K HN 0.421 nan 8.250 nan 0.000 0.441 5 Y N -2.600 117.554 120.300 -0.244 0.000 2.702 5 Y HA 0.189 4.739 4.550 -0.000 0.000 0.336 5 Y C -1.382 174.361 175.900 -0.261 0.000 1.203 5 Y CA -1.451 56.475 58.100 -0.290 0.000 1.072 5 Y CB 0.655 38.944 38.460 -0.286 0.000 1.327 5 Y HN 0.341 nan 8.280 nan 0.000 0.456 6 Q N 1.540 121.232 119.800 -0.179 0.000 2.286 6 Q HA 0.516 4.856 4.340 -0.000 0.000 0.267 6 Q C -1.051 174.986 176.000 0.061 0.000 1.028 6 Q CA 0.031 55.770 55.803 -0.108 0.000 0.901 6 Q CB 0.838 29.497 28.738 -0.133 0.000 1.183 6 Q HN 0.678 nan 8.270 nan 0.000 0.392 7 C N 1.785 121.111 119.300 0.044 0.000 3.080 7 C HA 0.760 5.220 4.460 -0.000 0.000 0.307 7 C C -0.292 174.806 174.990 0.180 0.000 1.311 7 C CA -0.912 58.187 59.018 0.134 0.000 1.533 7 C CB 1.671 29.498 27.740 0.145 0.000 1.970 7 C HN 0.710 nan 8.230 nan 0.000 0.467 8 V N -0.425 119.591 119.914 0.170 0.000 2.769 8 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 8 V C -0.580 175.490 176.094 -0.040 0.000 1.061 8 V CA -0.786 61.575 62.300 0.102 0.000 0.931 8 V CB 1.626 33.466 31.823 0.028 0.000 1.010 8 V HN 0.883 nan 8.190 nan 0.000 0.433 9 K N 3.314 123.574 120.400 -0.234 0.000 2.312 9 K HA 0.520 4.840 4.320 -0.000 0.000 0.287 9 K C -0.579 175.800 176.600 -0.368 0.000 1.062 9 K CA -0.489 55.363 56.287 -0.725 0.000 0.934 9 K CB 0.589 32.695 32.500 -0.656 0.000 1.027 9 K HN 0.766 nan 8.250 nan 0.000 0.478 10 L N 3.250 124.277 121.223 -0.326 0.000 2.456 10 L HA 0.087 4.427 4.340 -0.000 0.000 0.257 10 L C 1.479 178.272 176.870 -0.129 0.000 1.162 10 L CA -0.558 54.200 54.840 -0.137 0.000 0.808 10 L CB 0.470 42.514 42.059 -0.025 0.000 1.136 10 L HN 0.777 nan 8.230 nan 0.000 0.466 11 N N -0.160 118.503 118.700 -0.062 0.000 2.609 11 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 11 N C 0.440 175.932 175.510 -0.030 0.000 1.157 11 N CA 0.799 53.822 53.050 -0.046 0.000 0.918 11 N CB -0.375 38.101 38.487 -0.018 0.000 0.978 11 N HN 0.664 nan 8.380 nan 0.000 0.448 12 D N -2.709 117.666 120.400 -0.042 0.000 2.440 12 D HA 0.215 4.855 4.640 -0.000 0.000 0.216 12 D C 1.169 177.369 176.300 -0.166 0.000 1.150 12 D CA 0.019 53.986 54.000 -0.056 0.000 0.832 12 D CB -0.264 40.519 40.800 -0.029 0.000 0.992 12 D HN 0.231 nan 8.370 nan 0.000 0.502 13 G N 0.110 108.792 108.800 -0.197 0.000 2.241 13 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 13 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 13 G C 0.269 174.966 174.900 -0.337 0.000 0.998 13 G CA 0.036 44.972 45.100 -0.272 0.000 0.621 13 G HN 0.516 nan 8.290 nan 0.000 0.519 14 H N -0.640 118.354 119.070 -0.128 0.000 2.546 14 H HA 0.612 5.168 4.556 -0.000 0.000 0.365 14 H C -0.250 174.967 175.328 -0.184 0.000 1.220 14 H CA 0.025 56.067 56.048 -0.010 0.000 1.386 14 H CB 0.577 30.396 29.762 0.095 0.000 1.510 14 H HN 0.104 nan 8.280 nan 0.000 0.591 15 F N 0.880 120.981 119.950 0.251 0.000 2.469 15 F HA 0.300 4.827 4.527 -0.000 0.000 0.332 15 F C 0.507 176.336 175.800 0.049 0.000 1.103 15 F CA -0.561 57.508 58.000 0.115 0.000 0.979 15 F CB 1.398 40.433 39.000 0.059 0.000 1.137 15 F HN 0.186 nan 8.300 nan 0.000 0.463 16 M N 5.819 125.409 119.600 -0.016 0.000 2.243 16 M HA 0.506 4.986 4.480 -0.000 0.000 0.324 16 M C -2.826 173.379 176.300 -0.159 0.000 1.031 16 M CA -1.978 53.028 55.300 -0.491 0.000 0.949 16 M CB 1.965 34.225 32.600 -0.566 0.000 1.615 16 M HN 0.193 nan 8.290 nan 0.000 0.430 17 P HA -0.031 nan 4.420 nan 0.000 0.268 17 P C 0.723 178.163 177.300 0.235 0.000 1.204 17 P CA -0.254 62.977 63.100 0.217 0.000 0.768 17 P CB 0.574 32.478 31.700 0.341 0.000 0.842 18 V N 1.765 121.826 119.914 0.244 0.000 3.305 18 V HA 0.035 4.155 4.120 -0.000 0.000 0.269 18 V C 0.538 176.757 176.094 0.209 0.000 1.157 18 V CA 1.002 63.431 62.300 0.215 0.000 1.157 18 V CB -0.845 31.102 31.823 0.207 0.000 0.772 18 V HN 0.284 nan 8.190 nan 0.000 0.498 19 L N 1.895 123.281 121.223 0.272 0.000 2.343 19 L HA 0.941 5.281 4.340 -0.000 0.000 0.278 19 L C 0.070 177.061 176.870 0.203 0.000 0.996 19 L CA -0.064 54.880 54.840 0.173 0.000 0.831 19 L CB 1.017 43.146 42.059 0.117 0.000 1.232 19 L HN 0.173 nan 8.230 nan 0.000 0.413 20 G N 3.158 111.996 108.800 0.064 0.000 2.473 20 G HA2 0.487 4.447 3.960 -0.000 0.000 0.321 20 G HA3 0.487 4.447 3.960 -0.000 0.000 0.321 20 G C -1.746 173.345 174.900 0.319 0.000 1.200 20 G CA -0.519 44.523 45.100 -0.097 0.000 0.963 20 G HN 0.469 nan 8.290 nan 0.000 0.483 21 F N 1.707 121.729 119.950 0.120 0.000 2.404 21 F HA 0.645 5.172 4.527 -0.000 0.000 0.354 21 F C 0.598 176.384 175.800 -0.024 0.000 1.122 21 F CA -0.961 56.942 58.000 -0.161 0.000 1.080 21 F CB 1.363 40.044 39.000 -0.532 0.000 1.131 21 F HN 0.559 nan 8.300 nan 0.000 0.471 22 G N 2.588 111.039 108.800 -0.583 0.000 2.395 22 G HA2 0.403 4.363 3.960 -0.000 0.000 0.283 22 G HA3 0.403 4.363 3.960 -0.000 0.000 0.283 22 G C 0.341 174.870 174.900 -0.618 0.000 1.178 22 G CA -0.011 44.852 45.100 -0.395 0.000 0.837 22 G HN 0.819 nan 8.290 nan 0.000 0.518 23 T N -1.269 113.159 114.554 -0.211 0.000 3.040 23 T HA 0.136 4.486 4.350 -0.000 0.000 0.266 23 T C 0.393 175.026 174.700 -0.113 0.000 1.005 23 T CA -0.361 61.708 62.100 -0.052 0.000 0.906 23 T CB -0.274 68.698 68.868 0.173 0.000 1.082 23 T HN 0.384 nan 8.240 nan 0.000 0.531 24 Y N 2.837 122.838 120.300 -0.498 0.000 2.511 24 Y HA 0.474 5.024 4.550 -0.000 0.000 0.332 24 Y C -0.057 175.485 175.900 -0.597 0.000 1.177 24 Y CA -0.752 56.878 58.100 -0.783 0.000 1.422 24 Y CB 0.156 37.905 38.460 -1.185 0.000 1.271 24 Y HN 0.411 nan 8.280 nan 0.000 0.550 25 A N 7.653 129.558 122.820 -1.525 0.000 2.455 25 A HA 0.611 4.931 4.320 -0.000 0.000 0.300 25 A C -2.900 173.954 177.584 -1.216 0.000 1.040 25 A CA -1.983 49.354 52.037 -1.165 0.000 0.697 25 A CB 1.050 19.568 19.000 -0.803 0.000 1.265 25 A HN 0.598 nan 8.150 nan 0.000 0.407 26 P HA 0.128 nan 4.420 nan 0.000 0.266 26 P C 1.215 178.348 177.300 -0.279 0.000 1.186 26 P CA 0.875 63.740 63.100 -0.392 0.000 0.767 26 P CB 0.681 32.286 31.700 -0.159 0.000 0.820 27 A N 3.987 126.728 122.820 -0.131 0.000 1.915 27 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 27 A C 1.881 179.423 177.584 -0.070 0.000 1.198 27 A CA 2.125 54.116 52.037 -0.077 0.000 0.647 27 A CB -1.231 17.772 19.000 0.006 0.000 0.825 27 A HN 0.723 nan 8.150 nan 0.000 0.456 28 E N 0.253 120.421 120.200 -0.053 0.000 2.273 28 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 28 E C 0.257 176.825 176.600 -0.054 0.000 1.002 28 E CA 1.138 57.512 56.400 -0.042 0.000 0.828 28 E CB -0.989 28.692 29.700 -0.031 0.000 0.747 28 E HN 0.334 nan 8.360 nan 0.000 0.491 29 V N 3.789 123.650 119.914 -0.089 0.000 2.455 29 V HA 0.156 4.276 4.120 -0.000 0.000 0.273 29 V C -2.088 173.979 176.094 -0.046 0.000 1.045 29 V CA -1.518 60.738 62.300 -0.073 0.000 0.976 29 V CB 0.733 32.478 31.823 -0.129 0.000 0.993 29 V HN 0.058 nan 8.190 nan 0.000 0.475 30 P HA 0.116 nan 4.420 nan 0.000 0.266 30 P C 0.632 177.935 177.300 0.006 0.000 1.195 30 P CA -0.263 62.833 63.100 -0.007 0.000 0.768 30 P CB 0.548 32.247 31.700 -0.001 0.000 0.838 31 K N 1.455 121.851 120.400 -0.006 0.000 2.209 31 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 31 K C 1.847 178.445 176.600 -0.004 0.000 1.048 31 K CA 1.583 57.870 56.287 0.000 0.000 0.940 31 K CB -0.951 31.544 32.500 -0.009 0.000 0.729 31 K HN 0.594 nan 8.250 nan 0.000 0.451 32 S N 1.281 116.974 115.700 -0.012 0.000 2.402 32 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 32 S C 1.696 176.265 174.600 -0.053 0.000 1.030 32 S CA 0.873 59.056 58.200 -0.029 0.000 1.003 32 S CB -0.093 63.093 63.200 -0.024 0.000 0.813 32 S HN 0.127 nan 8.310 nan 0.000 0.477 33 K N 2.027 122.408 120.400 -0.032 0.000 2.147 33 K HA 0.156 4.476 4.320 -0.000 0.000 0.205 33 K C 2.442 178.837 176.600 -0.341 0.000 1.049 33 K CA 1.212 57.445 56.287 -0.090 0.000 0.936 33 K CB -1.107 31.461 32.500 0.112 0.000 0.722 33 K HN 0.543 nan 8.250 nan 0.000 0.446 34 A N 1.596 124.294 122.820 -0.203 0.000 1.933 34 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 34 A C 2.221 179.685 177.584 -0.200 0.000 1.175 34 A CA 1.225 53.114 52.037 -0.247 0.000 0.628 34 A CB -0.521 18.483 19.000 0.006 0.000 0.814 34 A HN 0.238 nan 8.150 nan 0.000 0.444 35 L N -0.030 121.114 121.223 -0.131 0.000 1.994 35 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 35 L C 2.278 179.063 176.870 -0.141 0.000 1.071 35 L CA 2.943 57.719 54.840 -0.106 0.000 0.745 35 L CB -0.712 41.301 42.059 -0.076 0.000 0.892 35 L HN 0.447 nan 8.230 nan 0.000 0.431 36 E N -0.044 120.059 120.200 -0.162 0.000 2.077 36 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 36 E C 2.077 178.547 176.600 -0.216 0.000 0.989 36 E CA 1.615 57.919 56.400 -0.160 0.000 0.800 36 E CB -0.488 29.133 29.700 -0.131 0.000 0.746 36 E HN 0.569 nan 8.360 nan 0.000 0.452 37 A N 0.113 122.735 122.820 -0.330 0.000 1.883 37 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 37 A C 2.530 179.893 177.584 -0.368 0.000 1.186 37 A CA 1.825 53.650 52.037 -0.353 0.000 0.624 37 A CB -0.878 17.703 19.000 -0.698 0.000 0.822 37 A HN 0.206 nan 8.150 nan 0.000 0.444 38 V N 0.176 119.943 119.914 -0.244 0.000 2.407 38 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 38 V C 2.423 178.339 176.094 -0.298 0.000 1.055 38 V CA 2.266 64.404 62.300 -0.271 0.000 1.049 38 V CB -0.667 31.135 31.823 -0.034 0.000 0.662 38 V HN 0.534 nan 8.190 nan 0.000 0.455 39 K N -0.199 120.076 120.400 -0.209 0.000 2.097 39 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 39 K C 2.093 178.581 176.600 -0.186 0.000 1.049 39 K CA 1.282 57.470 56.287 -0.165 0.000 0.933 39 K CB -0.271 32.157 32.500 -0.120 0.000 0.717 39 K HN 0.378 nan 8.250 nan 0.000 0.442 40 L N 0.347 121.435 121.223 -0.224 0.000 2.093 40 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 40 L C 2.595 179.318 176.870 -0.246 0.000 1.085 40 L CA 0.903 55.626 54.840 -0.194 0.000 0.755 40 L CB -0.557 41.401 42.059 -0.169 0.000 0.904 40 L HN 0.180 nan 8.230 nan 0.000 0.435 41 A N 0.518 123.034 122.820 -0.506 0.000 1.902 41 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 41 A C 2.201 179.679 177.584 -0.176 0.000 1.181 41 A CA 1.593 53.255 52.037 -0.625 0.000 0.623 41 A CB -0.657 17.300 19.000 -1.740 0.000 0.818 41 A HN 0.354 nan 8.150 nan 0.000 0.443 42 I N -0.755 119.685 120.570 -0.218 0.000 2.252 42 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 42 I C 2.566 178.608 176.117 -0.125 0.000 1.102 42 I CA 1.682 62.892 61.300 -0.151 0.000 1.385 42 I CB -0.359 37.561 38.000 -0.133 0.000 1.064 42 I HN 0.527 nan 8.210 nan 0.000 0.414 43 E N 1.439 121.579 120.200 -0.101 0.000 2.110 43 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 43 E C 2.200 178.780 176.600 -0.034 0.000 0.988 43 E CA 1.313 57.675 56.400 -0.064 0.000 0.804 43 E CB 0.012 29.676 29.700 -0.059 0.000 0.745 43 E HN 0.493 nan 8.360 nan 0.000 0.458 44 A N -0.248 122.569 122.820 -0.004 0.000 2.119 44 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 44 A C 1.769 179.368 177.584 0.026 0.000 1.153 44 A CA 1.297 53.363 52.037 0.049 0.000 0.692 44 A CB -0.139 18.944 19.000 0.137 0.000 0.799 44 A HN 0.502 nan 8.150 nan 0.000 0.458 45 G N -2.848 105.933 108.800 -0.032 0.000 2.227 45 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.168 45 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.168 45 G C -0.072 174.683 174.900 -0.242 0.000 1.006 45 G CA -0.322 44.697 45.100 -0.135 0.000 0.684 45 G HN 0.213 nan 8.290 nan 0.000 0.489 46 F N 1.660 121.476 119.950 -0.223 0.000 2.484 46 F HA 0.496 5.023 4.527 -0.000 0.000 0.360 46 F C 1.580 177.179 175.800 -0.335 0.000 1.101 46 F CA 0.309 58.232 58.000 -0.129 0.000 1.251 46 F CB 0.721 39.686 39.000 -0.058 0.000 1.132 46 F HN 0.092 nan 8.300 nan 0.000 0.570 47 H N 1.122 120.254 119.070 0.103 0.000 3.058 47 H HA 0.082 4.638 4.556 -0.000 0.000 0.266 47 H C -0.511 174.972 175.328 0.259 0.000 1.135 47 H CA 0.110 56.144 56.048 -0.023 0.000 1.174 47 H CB 0.331 29.739 29.762 -0.591 0.000 1.581 47 H HN 0.614 nan 8.280 nan 0.000 0.553 48 H N 0.292 119.573 119.070 0.352 0.000 2.727 48 H HA 0.445 5.001 4.556 -0.000 0.000 0.330 48 H C -0.988 174.592 175.328 0.421 0.000 0.986 48 H CA -0.511 55.784 56.048 0.412 0.000 1.251 48 H CB 0.868 30.818 29.762 0.313 0.000 1.493 48 H HN 0.001 nan 8.280 nan 0.000 0.515 49 I N 4.995 125.993 120.570 0.712 0.000 2.406 49 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 49 I C -0.698 175.694 176.117 0.458 0.000 0.999 49 I CA -0.581 61.050 61.300 0.552 0.000 1.124 49 I CB 1.780 40.078 38.000 0.496 0.000 1.289 49 I HN 0.630 nan 8.210 nan 0.000 0.441 50 D N 5.275 125.875 120.400 0.333 0.000 2.344 50 D HA 0.445 5.085 4.640 -0.000 0.000 0.239 50 D C -1.053 175.365 176.300 0.197 0.000 1.064 50 D CA 0.169 54.291 54.000 0.202 0.000 0.829 50 D CB 1.979 42.908 40.800 0.215 0.000 1.129 50 D HN 0.482 nan 8.370 nan 0.000 0.506 51 S N 1.793 117.537 115.700 0.075 0.000 2.911 51 S HA 0.947 5.417 4.470 -0.000 0.000 0.319 51 S C -1.692 172.803 174.600 -0.175 0.000 1.154 51 S CA -0.241 58.081 58.200 0.203 0.000 0.857 51 S CB 1.561 64.977 63.200 0.360 0.000 1.279 51 S HN 0.738 nan 8.310 nan 0.000 0.593 52 A N -0.233 122.372 122.820 -0.358 0.000 2.590 52 A HA 0.462 4.782 4.320 -0.000 0.000 0.294 52 A C 0.126 177.581 177.584 -0.216 0.000 1.046 52 A CA -0.191 51.553 52.037 -0.488 0.000 0.684 52 A CB -0.038 18.292 19.000 -1.116 0.000 1.279 52 A HN 0.985 nan 8.150 nan 0.000 0.415 53 H N 0.822 119.854 119.070 -0.063 0.000 2.387 53 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 53 H C 1.671 176.959 175.328 -0.067 0.000 1.099 53 H CA 2.752 58.811 56.048 0.018 0.000 1.315 53 H CB 0.372 30.208 29.762 0.124 0.000 1.380 53 H HN 0.409 nan 8.280 nan 0.000 0.513 54 V N 1.210 120.969 119.914 -0.259 0.000 2.867 54 V HA -0.223 3.897 4.120 -0.000 0.000 0.260 54 V C 1.565 177.539 176.094 -0.201 0.000 1.099 54 V CA 1.232 63.239 62.300 -0.488 0.000 1.122 54 V CB -0.809 30.428 31.823 -0.977 0.000 0.708 54 V HN 0.438 nan 8.190 nan 0.000 0.490 55 Y N -0.006 120.215 120.300 -0.132 0.000 2.561 55 Y HA 0.136 4.686 4.550 -0.000 0.000 0.291 55 Y C 1.631 177.479 175.900 -0.086 0.000 1.141 55 Y CA 0.066 58.149 58.100 -0.029 0.000 1.303 55 Y CB -1.263 37.241 38.460 0.073 0.000 1.015 55 Y HN 0.547 nan 8.280 nan 0.000 0.547 56 N N 1.545 120.236 118.700 -0.015 0.000 2.725 56 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 56 N C -0.305 175.210 175.510 0.007 0.000 1.031 56 N CA 0.957 53.969 53.050 -0.063 0.000 0.720 56 N CB -1.351 37.086 38.487 -0.083 0.000 0.930 56 N HN 0.596 nan 8.380 nan 0.000 0.543 57 N N -1.806 116.931 118.700 0.061 0.000 2.036 57 N HA 0.094 4.834 4.740 -0.000 0.000 0.228 57 N C 0.684 176.242 175.510 0.080 0.000 1.368 57 N CA 0.134 53.226 53.050 0.070 0.000 0.846 57 N CB -0.075 38.474 38.487 0.103 0.000 1.145 57 N HN 0.387 nan 8.380 nan 0.000 0.502 58 E N 0.996 121.249 120.200 0.089 0.000 2.209 58 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 58 E C 1.231 177.841 176.600 0.016 0.000 0.993 58 E CA 1.127 57.577 56.400 0.083 0.000 0.819 58 E CB 0.121 29.891 29.700 0.117 0.000 0.745 58 E HN 0.604 nan 8.360 nan 0.000 0.477 59 E N 0.714 120.922 120.200 0.013 0.000 2.051 59 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 59 E C 1.952 178.538 176.600 -0.023 0.000 0.991 59 E CA 1.184 57.578 56.400 -0.010 0.000 0.799 59 E CB 0.182 29.880 29.700 -0.003 0.000 0.748 59 E HN 0.116 nan 8.360 nan 0.000 0.449 60 Q N 0.016 119.810 119.800 -0.010 0.000 2.046 60 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 60 Q C 2.226 178.212 176.000 -0.023 0.000 0.975 60 Q CA 1.380 57.172 55.803 -0.019 0.000 0.836 60 Q CB -0.219 28.512 28.738 -0.011 0.000 0.896 60 Q HN 0.172 nan 8.270 nan 0.000 0.428 61 V N 0.183 120.100 119.914 0.005 0.000 2.407 61 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 61 V C 2.077 178.126 176.094 -0.076 0.000 1.055 61 V CA 1.910 64.219 62.300 0.015 0.000 1.049 61 V CB -1.218 30.678 31.823 0.122 0.000 0.662 61 V HN 0.540 nan 8.190 nan 0.000 0.455 62 G N -0.493 108.233 108.800 -0.123 0.000 2.418 62 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 62 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 62 G C 1.621 176.442 174.900 -0.133 0.000 1.158 62 G CA 0.768 45.752 45.100 -0.192 0.000 0.771 62 G HN 0.438 nan 8.290 nan 0.000 0.545 63 L N 0.590 121.760 121.223 -0.089 0.000 2.042 63 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 63 L C 3.439 180.266 176.870 -0.072 0.000 1.076 63 L CA 1.095 55.892 54.840 -0.072 0.000 0.749 63 L CB -0.364 41.662 42.059 -0.055 0.000 0.893 63 L HN 0.330 nan 8.230 nan 0.000 0.432 64 A N 0.316 123.093 122.820 -0.072 0.000 1.883 64 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 64 A C 2.151 179.691 177.584 -0.073 0.000 1.186 64 A CA 1.815 53.809 52.037 -0.072 0.000 0.624 64 A CB -0.714 18.244 19.000 -0.070 0.000 0.822 64 A HN 0.388 nan 8.150 nan 0.000 0.444 65 I N -1.304 119.216 120.570 -0.083 0.000 2.179 65 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 65 I C 2.791 178.861 176.117 -0.079 0.000 1.088 65 I CA 1.305 62.555 61.300 -0.083 0.000 1.357 65 I CB -0.445 37.478 38.000 -0.127 0.000 1.051 65 I HN 0.278 nan 8.210 nan 0.000 0.409 66 R N 0.210 120.655 120.500 -0.092 0.000 2.105 66 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 66 R C 2.561 178.828 176.300 -0.054 0.000 1.135 66 R CA 1.729 57.784 56.100 -0.075 0.000 0.967 66 R CB -0.437 29.817 30.300 -0.077 0.000 0.861 66 R HN 0.297 nan 8.270 nan 0.000 0.442 67 S N 0.429 116.096 115.700 -0.054 0.000 2.368 67 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 67 S C 1.711 176.288 174.600 -0.039 0.000 1.029 67 S CA 1.099 59.272 58.200 -0.045 0.000 0.988 67 S CB 0.108 63.279 63.200 -0.049 0.000 0.838 67 S HN 0.129 nan 8.310 nan 0.000 0.462 68 K N 0.835 121.209 120.400 -0.043 0.000 2.365 68 K HA 0.163 4.483 4.320 -0.000 0.000 0.199 68 K C 1.818 178.405 176.600 -0.021 0.000 1.045 68 K CA 0.547 56.813 56.287 -0.036 0.000 0.962 68 K CB -0.310 32.163 32.500 -0.045 0.000 0.759 68 K HN 0.494 nan 8.250 nan 0.000 0.469 69 I N 0.247 120.804 120.570 -0.022 0.000 2.339 69 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 69 I C 2.244 178.355 176.117 -0.009 0.000 1.096 69 I CA 0.636 61.931 61.300 -0.009 0.000 1.408 69 I CB -0.267 37.724 38.000 -0.016 0.000 1.092 69 I HN -0.042 nan 8.210 nan 0.000 0.423 70 A N 1.229 124.039 122.820 -0.017 0.000 2.019 70 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 70 A C 1.610 179.188 177.584 -0.012 0.000 1.164 70 A CA 2.107 54.135 52.037 -0.015 0.000 0.644 70 A CB -0.657 18.331 19.000 -0.021 0.000 0.805 70 A HN 0.609 nan 8.150 nan 0.000 0.449 71 D N -2.930 117.462 120.400 -0.013 0.000 2.328 71 D HA 0.326 4.966 4.640 -0.000 0.000 0.221 71 D C 1.090 177.387 176.300 -0.005 0.000 1.072 71 D CA 0.790 54.783 54.000 -0.011 0.000 0.850 71 D CB -0.377 40.413 40.800 -0.015 0.000 0.922 71 D HN 0.663 nan 8.370 nan 0.000 0.516 72 G N -0.343 108.457 108.800 -0.000 0.000 2.176 72 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.253 72 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.253 72 G C 1.362 176.269 174.900 0.011 0.000 0.979 72 G CA 0.460 45.564 45.100 0.007 0.000 0.641 72 G HN 0.321 nan 8.290 nan 0.000 0.530 73 S N -1.449 114.253 115.700 0.004 0.000 2.382 73 S HA 0.283 4.753 4.470 -0.000 0.000 0.228 73 S C 0.979 175.592 174.600 0.022 0.000 1.027 73 S CA 1.457 59.660 58.200 0.005 0.000 0.991 73 S CB 0.276 63.469 63.200 -0.013 0.000 0.823 73 S HN 1.388 nan 8.310 nan 0.000 0.469 74 V N 0.194 120.125 119.914 0.027 0.000 3.216 74 V HA 0.430 4.550 4.120 -0.000 0.000 0.302 74 V C -1.842 174.288 176.094 0.060 0.000 1.286 74 V CA -1.114 61.221 62.300 0.059 0.000 1.048 74 V CB 2.335 34.192 31.823 0.056 0.000 1.081 74 V HN 0.089 nan 8.190 nan 0.000 0.442 75 K N 1.706 122.159 120.400 0.088 0.000 2.118 75 K HA 0.480 4.800 4.320 -0.000 0.000 0.254 75 K C 0.582 177.239 176.600 0.095 0.000 0.961 75 K CA -0.750 55.585 56.287 0.080 0.000 0.876 75 K CB 1.622 34.173 32.500 0.084 0.000 1.077 75 K HN 0.599 nan 8.250 nan 0.000 0.440 76 R N 2.131 122.678 120.500 0.078 0.000 2.117 76 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 76 R C 1.624 178.011 176.300 0.145 0.000 1.143 76 R CA 2.048 58.195 56.100 0.079 0.000 0.968 76 R CB -0.141 30.198 30.300 0.065 0.000 0.863 76 R HN 0.731 nan 8.270 nan 0.000 0.444 77 E N -0.427 119.872 120.200 0.165 0.000 2.478 77 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 77 E C -0.056 176.681 176.600 0.229 0.000 1.046 77 E CA 0.940 57.459 56.400 0.198 0.000 0.870 77 E CB -0.038 29.753 29.700 0.151 0.000 0.818 77 E HN 0.391 nan 8.360 nan 0.000 0.527 78 D N 0.603 121.142 120.400 0.231 0.000 2.424 78 D HA 0.208 4.848 4.640 -0.000 0.000 0.220 78 D C -0.099 176.407 176.300 0.344 0.000 1.150 78 D CA -0.115 54.073 54.000 0.313 0.000 0.831 78 D CB 0.620 41.594 40.800 0.290 0.000 0.981 78 D HN 0.128 nan 8.370 nan 0.000 0.500 79 I N 1.075 121.811 120.570 0.277 0.000 2.466 79 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 79 I C -0.798 175.497 176.117 0.296 0.000 1.026 79 I CA -0.832 60.623 61.300 0.259 0.000 1.078 79 I CB 1.607 39.697 38.000 0.150 0.000 1.249 79 I HN -0.196 nan 8.210 nan 0.000 0.429 80 F N 8.572 128.635 119.950 0.188 0.000 2.308 80 F HA 0.360 4.887 4.527 -0.000 0.000 0.370 80 F C -0.839 175.027 175.800 0.110 0.000 1.100 80 F CA -0.623 57.443 58.000 0.110 0.000 1.108 80 F CB 0.523 39.535 39.000 0.020 0.000 1.293 80 F HN 0.373 nan 8.300 nan 0.000 0.478 81 Y N 4.785 124.981 120.300 -0.172 0.000 2.330 81 Y HA 0.542 5.092 4.550 -0.000 0.000 0.336 81 Y C -0.527 175.283 175.900 -0.150 0.000 1.036 81 Y CA -0.477 57.582 58.100 -0.068 0.000 1.125 81 Y CB 1.231 39.635 38.460 -0.094 0.000 1.194 81 Y HN 0.494 nan 8.280 nan 0.000 0.469 82 T N 4.924 118.948 114.554 -0.884 0.000 2.829 82 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 82 T C -0.951 173.296 174.700 -0.755 0.000 0.999 82 T CA -0.674 61.083 62.100 -0.571 0.000 0.983 82 T CB 1.354 70.177 68.868 -0.075 0.000 0.968 82 T HN 0.605 nan 8.240 nan 0.000 0.446 83 S N 2.094 117.623 115.700 -0.283 0.000 2.709 83 S HA 0.779 5.249 4.470 -0.000 0.000 0.302 83 S C -1.521 173.108 174.600 0.048 0.000 1.127 83 S CA -0.850 57.333 58.200 -0.028 0.000 0.905 83 S CB 1.040 64.401 63.200 0.268 0.000 1.151 83 S HN 0.609 nan 8.310 nan 0.000 0.510 84 K N 1.160 121.558 120.400 -0.003 0.000 2.464 84 K HA 0.440 4.760 4.320 -0.000 0.000 0.253 84 K C -1.655 174.891 176.600 -0.089 0.000 0.933 84 K CA -0.816 55.346 56.287 -0.209 0.000 0.801 84 K CB 1.901 34.160 32.500 -0.402 0.000 1.271 84 K HN 0.448 nan 8.250 nan 0.000 0.430 85 L N 3.344 124.344 121.223 -0.372 0.000 2.315 85 L HA 0.225 4.565 4.340 -0.000 0.000 0.283 85 L C -0.349 176.666 176.870 0.241 0.000 1.089 85 L CA 0.023 54.815 54.840 -0.081 0.000 0.833 85 L CB 0.151 42.072 42.059 -0.230 0.000 1.170 85 L HN 0.637 nan 8.230 nan 0.000 0.442 86 W N 4.547 125.914 121.300 0.112 0.000 2.126 86 W HA 0.048 4.708 4.660 -0.000 0.000 0.346 86 W C 0.826 177.299 176.519 -0.078 0.000 1.279 86 W CA -0.460 56.936 57.345 0.085 0.000 1.259 86 W CB 1.190 30.737 29.460 0.145 0.000 1.133 86 W HN 0.684 nan 8.180 nan 0.000 0.592 87 S N 1.695 116.383 115.700 -1.686 0.000 2.500 87 S HA -0.242 4.228 4.470 -0.000 0.000 0.239 87 S C 1.334 175.360 174.600 -0.957 0.000 0.989 87 S CA 1.423 58.635 58.200 -1.647 0.000 0.951 87 S CB -0.331 61.888 63.200 -1.636 0.000 0.759 87 S HN 0.526 nan 8.310 nan 0.000 0.523 88 N N 0.361 118.754 118.700 -0.513 0.000 2.461 88 N HA 0.063 4.803 4.740 -0.000 0.000 0.188 88 N C 0.129 175.594 175.510 -0.076 0.000 1.134 88 N CA 0.211 53.172 53.050 -0.149 0.000 0.878 88 N CB 0.021 38.559 38.487 0.086 0.000 0.972 88 N HN 0.089 nan 8.380 nan 0.000 0.456 89 S N -0.649 114.990 115.700 -0.102 0.000 2.809 89 S HA 0.203 4.673 4.470 -0.000 0.000 0.248 89 S C 0.417 175.080 174.600 0.104 0.000 1.071 89 S CA -0.601 57.611 58.200 0.020 0.000 1.059 89 S CB -0.241 62.994 63.200 0.058 0.000 0.923 89 S HN 0.429 nan 8.310 nan 0.000 0.516 90 H N 1.330 120.387 119.070 -0.022 0.000 2.495 90 H HA 0.131 4.687 4.556 -0.000 0.000 0.287 90 H C 0.766 176.105 175.328 0.019 0.000 1.033 90 H CA 0.301 56.345 56.048 -0.006 0.000 1.307 90 H CB 0.306 30.049 29.762 -0.032 0.000 1.401 90 H HN 0.163 nan 8.280 nan 0.000 0.555 91 R N 1.555 122.139 120.500 0.139 0.000 2.522 91 R HA -0.057 4.283 4.340 -0.000 0.000 0.284 91 R C -1.830 174.516 176.300 0.076 0.000 1.032 91 R CA -1.245 54.908 56.100 0.089 0.000 1.049 91 R CB 0.234 30.572 30.300 0.064 0.000 0.956 91 R HN 0.176 nan 8.270 nan 0.000 0.422 92 P HA -0.326 nan 4.420 nan 0.000 0.218 92 P C 1.033 178.359 177.300 0.043 0.000 1.165 92 P CA 1.565 64.695 63.100 0.050 0.000 0.922 92 P CB 0.092 31.816 31.700 0.039 0.000 0.794 93 E N -0.100 120.123 120.200 0.038 0.000 2.409 93 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 93 E C 1.498 178.119 176.600 0.035 0.000 1.024 93 E CA 1.050 57.469 56.400 0.031 0.000 0.861 93 E CB -0.915 28.800 29.700 0.026 0.000 0.788 93 E HN 0.336 nan 8.360 nan 0.000 0.521 94 L N 0.427 121.678 121.223 0.046 0.000 2.616 94 L HA 0.111 4.451 4.340 -0.000 0.000 0.229 94 L C 2.186 179.096 176.870 0.066 0.000 1.110 94 L CA -0.149 54.720 54.840 0.048 0.000 0.884 94 L CB 0.287 42.376 42.059 0.049 0.000 1.115 94 L HN -0.090 nan 8.230 nan 0.000 0.481 95 V N 0.510 120.472 119.914 0.080 0.000 2.270 95 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 95 V C 2.672 178.833 176.094 0.112 0.000 1.043 95 V CA 2.048 64.421 62.300 0.122 0.000 1.014 95 V CB -0.527 31.363 31.823 0.112 0.000 0.645 95 V HN 0.475 nan 8.190 nan 0.000 0.447 96 R N 0.560 121.092 120.500 0.052 0.000 2.081 96 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 96 R C -0.147 176.149 176.300 -0.006 0.000 1.131 96 R CA 1.742 57.846 56.100 0.008 0.000 0.960 96 R CB -1.243 29.054 30.300 -0.005 0.000 0.856 96 R HN 0.418 nan 8.270 nan 0.000 0.436 97 P HA -0.070 nan 4.420 nan 0.000 0.218 97 P C 0.600 177.895 177.300 -0.007 0.000 1.149 97 P CA 1.838 64.937 63.100 -0.000 0.000 0.817 97 P CB 0.013 31.718 31.700 0.009 0.000 0.785 98 A N -0.625 122.205 122.820 0.017 0.000 1.897 98 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 98 A C 2.066 179.656 177.584 0.010 0.000 1.181 98 A CA 1.227 53.271 52.037 0.012 0.000 0.620 98 A CB -1.587 17.468 19.000 0.091 0.000 0.821 98 A HN 0.152 nan 8.150 nan 0.000 0.443 99 L N 0.324 121.526 121.223 -0.034 0.000 2.056 99 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 99 L C 2.022 178.788 176.870 -0.174 0.000 1.078 99 L CA 2.354 57.017 54.840 -0.295 0.000 0.749 99 L CB -0.763 40.954 42.059 -0.569 0.000 0.901 99 L HN 0.514 nan 8.230 nan 0.000 0.433 100 E N -0.778 119.359 120.200 -0.104 0.000 2.150 100 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 100 E C 2.241 178.816 176.600 -0.042 0.000 0.985 100 E CA 0.958 57.318 56.400 -0.068 0.000 0.814 100 E CB -0.076 29.597 29.700 -0.046 0.000 0.752 100 E HN 0.434 nan 8.360 nan 0.000 0.466 101 R N 0.632 121.113 120.500 -0.032 0.000 2.066 101 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 101 R C 2.342 178.653 176.300 0.018 0.000 1.131 101 R CA 1.567 57.662 56.100 -0.009 0.000 0.955 101 R CB -0.095 30.191 30.300 -0.023 0.000 0.851 101 R HN -0.069 nan 8.270 nan 0.000 0.432 102 S N 0.672 116.386 115.700 0.023 0.000 2.370 102 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 102 S C 1.785 176.397 174.600 0.020 0.000 1.033 102 S CA 1.334 59.581 58.200 0.078 0.000 1.011 102 S CB -0.235 63.037 63.200 0.120 0.000 0.852 102 S HN 0.283 nan 8.310 nan 0.000 0.457 103 L N 1.162 122.367 121.223 -0.030 0.000 2.083 103 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 103 L C 2.523 179.363 176.870 -0.051 0.000 1.083 103 L CA 1.260 56.064 54.840 -0.059 0.000 0.752 103 L CB -0.383 41.632 42.059 -0.073 0.000 0.899 103 L HN 0.289 nan 8.230 nan 0.000 0.433 104 K N 0.509 120.891 120.400 -0.029 0.000 2.057 104 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 104 K C 1.736 178.325 176.600 -0.018 0.000 1.050 104 K CA 1.611 57.886 56.287 -0.021 0.000 0.935 104 K CB -0.018 32.477 32.500 -0.008 0.000 0.715 104 K HN 0.377 nan 8.250 nan 0.000 0.439 105 N N 0.133 118.833 118.700 -0.000 0.000 2.188 105 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 105 N C 1.660 177.152 175.510 -0.030 0.000 1.018 105 N CA 0.977 54.030 53.050 0.006 0.000 0.858 105 N CB 0.025 38.542 38.487 0.049 0.000 0.989 105 N HN 0.109 nan 8.380 nan 0.000 0.426 106 L N 0.183 121.370 121.223 -0.061 0.000 2.240 106 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 106 L C 0.371 177.160 176.870 -0.135 0.000 1.106 106 L CA 0.329 55.088 54.840 -0.135 0.000 0.793 106 L CB -0.013 41.907 42.059 -0.232 0.000 0.927 106 L HN 0.120 nan 8.230 nan 0.000 0.446 107 Q N 0.457 120.197 119.800 -0.100 0.000 2.478 107 Q HA -0.148 4.192 4.340 -0.000 0.000 0.286 107 Q C -0.769 175.161 176.000 -0.115 0.000 1.299 107 Q CA 0.900 56.651 55.803 -0.087 0.000 0.826 107 Q CB -1.825 26.870 28.738 -0.071 0.000 1.199 107 Q HN 0.422 nan 8.270 nan 0.000 0.451 108 L N -0.818 120.317 121.223 -0.146 0.000 2.319 108 L HA 0.397 4.737 4.340 -0.000 0.000 0.267 108 L C 1.278 178.066 176.870 -0.136 0.000 1.011 108 L CA -0.895 53.831 54.840 -0.190 0.000 0.818 108 L CB 1.128 43.005 42.059 -0.304 0.000 1.316 108 L HN -0.143 nan 8.230 nan 0.000 0.432 109 D N -0.130 120.200 120.400 -0.116 0.000 2.213 109 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 109 D C -0.476 175.871 176.300 0.078 0.000 0.961 109 D CA 1.396 55.403 54.000 0.012 0.000 0.853 109 D CB 0.393 41.265 40.800 0.120 0.000 0.967 109 D HN 0.430 nan 8.370 nan 0.000 0.496 110 Y N -1.503 118.755 120.300 -0.070 0.000 2.670 110 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 110 Y C -1.006 174.855 175.900 -0.065 0.000 1.185 110 Y CA -1.679 56.370 58.100 -0.085 0.000 1.053 110 Y CB 0.992 39.398 38.460 -0.090 0.000 1.298 110 Y HN -0.240 nan 8.280 nan 0.000 0.459 111 V N -1.388 118.547 119.914 0.034 0.000 2.667 111 V HA 0.498 4.618 4.120 -0.000 0.000 0.308 111 V C -0.571 175.536 176.094 0.022 0.000 1.048 111 V CA -0.527 61.780 62.300 0.012 0.000 0.928 111 V CB 1.830 33.679 31.823 0.044 0.000 1.004 111 V HN 0.932 nan 8.190 nan 0.000 0.444 112 D N 1.938 122.223 120.400 -0.192 0.000 2.277 112 D HA 0.205 4.845 4.640 -0.000 0.000 0.208 112 D C 0.004 175.978 176.300 -0.544 0.000 0.962 112 D CA 1.166 54.882 54.000 -0.474 0.000 0.865 112 D CB 0.263 40.402 40.800 -1.102 0.000 0.939 112 D HN 0.458 nan 8.370 nan 0.000 0.510 113 L N -0.335 120.665 121.223 -0.372 0.000 2.526 113 L HA 0.396 4.736 4.340 -0.000 0.000 0.263 113 L C -2.246 174.649 176.870 0.042 0.000 0.943 113 L CA -1.082 53.681 54.840 -0.128 0.000 0.859 113 L CB 1.654 43.696 42.059 -0.029 0.000 1.313 113 L HN -0.193 nan 8.230 nan 0.000 0.406 114 Y N 5.073 125.330 120.300 -0.073 0.000 2.338 114 Y HA 0.767 5.317 4.550 -0.000 0.000 0.333 114 Y C -1.442 174.457 175.900 -0.001 0.000 0.968 114 Y CA -1.089 56.983 58.100 -0.047 0.000 1.123 114 Y CB 1.478 39.908 38.460 -0.050 0.000 1.165 114 Y HN 0.568 nan 8.280 nan 0.000 0.452 115 L N 6.254 127.341 121.223 -0.226 0.000 2.333 115 L HA 0.564 4.904 4.340 -0.000 0.000 0.269 115 L C -0.503 176.230 176.870 -0.227 0.000 1.010 115 L CA -1.138 53.609 54.840 -0.154 0.000 0.818 115 L CB 2.336 44.356 42.059 -0.064 0.000 1.306 115 L HN 0.499 nan 8.230 nan 0.000 0.430 116 I N 1.387 121.922 120.570 -0.058 0.000 2.363 116 I HA 0.004 4.174 4.170 -0.000 0.000 0.292 116 I C 1.252 177.485 176.117 0.194 0.000 1.075 116 I CA 0.147 61.480 61.300 0.055 0.000 1.333 116 I CB 0.710 38.780 38.000 0.116 0.000 1.415 116 I HN 0.709 nan 8.210 nan 0.000 0.502 117 H N 5.846 125.013 119.070 0.162 0.000 2.321 117 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 117 H C -0.249 175.321 175.328 0.403 0.000 1.087 117 H CA 1.223 57.437 56.048 0.277 0.000 1.319 117 H CB 0.459 30.465 29.762 0.405 0.000 1.379 117 H HN 0.473 nan 8.280 nan 0.000 0.501 118 F N -0.645 119.452 119.950 0.244 0.000 2.596 118 F HA 0.255 4.782 4.527 -0.000 0.000 0.311 118 F C -2.018 173.809 175.800 0.045 0.000 1.116 118 F CA -2.665 55.378 58.000 0.071 0.000 0.957 118 F CB 1.904 40.779 39.000 -0.209 0.000 1.250 118 F HN -0.161 nan 8.300 nan 0.000 0.444 119 P HA -0.059 nan 4.420 nan 0.000 0.226 119 P C 0.014 177.173 177.300 -0.235 0.000 1.153 119 P CA 0.924 63.724 63.100 -0.499 0.000 0.777 119 P CB 0.413 31.528 31.700 -0.974 0.000 0.794 120 V N 1.218 121.077 119.914 -0.093 0.000 2.406 120 V HA 0.139 4.259 4.120 -0.000 0.000 0.272 120 V C 0.676 176.801 176.094 0.052 0.000 1.043 120 V CA -0.099 62.240 62.300 0.065 0.000 0.915 120 V CB 1.009 32.986 31.823 0.257 0.000 0.988 120 V HN 0.036 nan 8.190 nan 0.000 0.466 121 S N 4.052 119.821 115.700 0.114 0.000 2.616 121 S HA 0.741 5.211 4.470 -0.000 0.000 0.277 121 S C -0.140 174.490 174.600 0.051 0.000 1.234 121 S CA -0.632 57.572 58.200 0.007 0.000 1.028 121 S CB 1.808 65.112 63.200 0.174 0.000 0.988 121 S HN 0.841 nan 8.310 nan 0.000 0.522 122 V N -0.886 118.968 119.914 -0.099 0.000 3.040 122 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 122 V C -0.711 175.369 176.094 -0.023 0.000 1.115 122 V CA -1.402 60.888 62.300 -0.017 0.000 0.998 122 V CB 1.344 33.147 31.823 -0.033 0.000 1.042 122 V HN 0.587 nan 8.190 nan 0.000 0.433 123 K N 2.007 122.412 120.400 0.010 0.000 2.485 123 K HA 0.276 4.596 4.320 -0.000 0.000 0.277 123 K C -2.426 174.187 176.600 0.022 0.000 0.990 123 K CA -1.070 55.229 56.287 0.020 0.000 0.994 123 K CB 0.019 32.533 32.500 0.023 0.000 0.906 123 K HN 0.581 nan 8.250 nan 0.000 0.488 124 P HA 0.136 nan 4.420 nan 0.000 0.268 124 P C -0.072 177.256 177.300 0.047 0.000 1.208 124 P CA 0.266 63.386 63.100 0.034 0.000 0.777 124 P CB 0.605 32.324 31.700 0.033 0.000 0.875 125 G N 0.659 109.495 108.800 0.059 0.000 2.351 125 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.353 125 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.353 125 G C 0.268 175.224 174.900 0.092 0.000 1.358 125 G CA -0.570 44.569 45.100 0.065 0.000 0.995 125 G HN 0.376 nan 8.290 nan 0.000 0.611 126 E N -0.044 120.210 120.200 0.089 0.000 2.150 126 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 126 E C 0.353 177.036 176.600 0.138 0.000 0.985 126 E CA 1.046 57.515 56.400 0.114 0.000 0.814 126 E CB 0.034 29.787 29.700 0.088 0.000 0.752 126 E HN 0.487 nan 8.360 nan 0.000 0.466 127 E N 0.582 120.850 120.200 0.114 0.000 2.366 127 E HA -0.061 4.289 4.350 -0.000 0.000 0.266 127 E C 1.107 177.819 176.600 0.186 0.000 1.015 127 E CA -0.039 56.433 56.400 0.120 0.000 0.906 127 E CB 1.039 30.793 29.700 0.090 0.000 0.979 127 E HN 0.033 nan 8.360 nan 0.000 0.443 128 V N 1.542 121.575 119.914 0.198 0.000 2.453 128 V HA -0.032 4.088 4.120 -0.000 0.000 0.247 128 V C 0.982 177.364 176.094 0.481 0.000 1.048 128 V CA 1.114 63.614 62.300 0.332 0.000 1.049 128 V CB -0.390 31.412 31.823 -0.036 0.000 0.672 128 V HN 0.559 nan 8.190 nan 0.000 0.457 129 I N 3.692 124.435 120.570 0.290 0.000 2.697 129 I HA 0.343 4.513 4.170 -0.000 0.000 0.279 129 I C -2.476 173.723 176.117 0.137 0.000 1.171 129 I CA -1.656 59.814 61.300 0.283 0.000 1.135 129 I CB 1.420 39.580 38.000 0.266 0.000 1.445 129 I HN 0.204 nan 8.210 nan 0.000 0.541 130 P HA 0.186 nan 4.420 nan 0.000 0.271 130 P C -0.903 176.390 177.300 -0.012 0.000 1.216 130 P CA -0.028 63.098 63.100 0.044 0.000 0.771 130 P CB 1.136 32.861 31.700 0.041 0.000 0.864 131 K N 1.710 122.102 120.400 -0.014 0.000 2.426 131 K HA 0.310 4.630 4.320 -0.000 0.000 0.251 131 K C -0.072 176.514 176.600 -0.024 0.000 0.941 131 K CA -0.807 55.456 56.287 -0.039 0.000 0.808 131 K CB 1.495 33.974 32.500 -0.036 0.000 1.265 131 K HN 0.457 nan 8.250 nan 0.000 0.432 132 D N 0.134 120.517 120.400 -0.027 0.000 2.440 132 D HA -0.077 4.563 4.640 -0.000 0.000 0.269 132 D C 0.855 177.149 176.300 -0.010 0.000 1.249 132 D CA -0.256 53.736 54.000 -0.013 0.000 1.055 132 D CB 0.380 41.175 40.800 -0.008 0.000 1.104 132 D HN 0.669 nan 8.370 nan 0.000 0.561 133 E N -0.815 119.382 120.200 -0.005 0.000 2.333 133 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 133 E C 0.384 176.980 176.600 -0.007 0.000 1.007 133 E CA 0.958 57.355 56.400 -0.004 0.000 0.845 133 E CB -0.669 29.031 29.700 -0.001 0.000 0.766 133 E HN 0.480 nan 8.360 nan 0.000 0.507 134 N N -0.050 118.645 118.700 -0.009 0.000 2.251 134 N HA 0.179 4.919 4.740 -0.000 0.000 0.217 134 N C 0.403 175.903 175.510 -0.017 0.000 1.124 134 N CA 0.209 53.252 53.050 -0.010 0.000 0.843 134 N CB 1.232 39.716 38.487 -0.005 0.000 1.024 134 N HN 0.334 nan 8.380 nan 0.000 0.501 135 G N 1.054 109.841 108.800 -0.022 0.000 2.162 135 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 135 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 135 G C -0.060 174.813 174.900 -0.045 0.000 0.976 135 G CA 0.019 45.099 45.100 -0.033 0.000 0.655 135 G HN 0.286 nan 8.290 nan 0.000 0.533 136 K N 0.338 120.714 120.400 -0.040 0.000 2.276 136 K HA 0.492 4.812 4.320 -0.000 0.000 0.283 136 K C 0.965 177.498 176.600 -0.111 0.000 1.044 136 K CA -0.604 55.653 56.287 -0.050 0.000 0.944 136 K CB 1.195 33.686 32.500 -0.015 0.000 1.012 136 K HN 0.290 nan 8.250 nan 0.000 0.472 137 I N 3.811 124.258 120.570 -0.206 0.000 2.710 137 I HA -0.110 4.060 4.170 -0.000 0.000 0.286 137 I C 0.339 176.178 176.117 -0.463 0.000 1.181 137 I CA 0.068 61.139 61.300 -0.382 0.000 1.430 137 I CB 0.288 37.892 38.000 -0.659 0.000 1.367 137 I HN 0.367 nan 8.210 nan 0.000 0.577 138 L N 7.760 128.802 121.223 -0.303 0.000 2.358 138 L HA 0.252 4.592 4.340 -0.000 0.000 0.274 138 L C -0.289 176.487 176.870 -0.156 0.000 1.136 138 L CA -0.321 54.419 54.840 -0.167 0.000 0.970 138 L CB -0.598 41.426 42.059 -0.058 0.000 1.314 138 L HN 0.350 nan 8.230 nan 0.000 0.427 139 F N 0.993 120.987 119.950 0.074 0.000 2.496 139 F HA 0.169 4.696 4.527 -0.000 0.000 0.344 139 F C 0.741 176.566 175.800 0.043 0.000 1.155 139 F CA -0.043 57.999 58.000 0.070 0.000 1.302 139 F CB 0.418 39.464 39.000 0.076 0.000 1.159 139 F HN 0.344 nan 8.300 nan 0.000 0.595 140 D N -0.342 120.206 120.400 0.247 0.000 2.527 140 D HA 0.360 5.000 4.640 -0.000 0.000 0.233 140 D C -1.199 175.172 176.300 0.118 0.000 1.063 140 D CA -0.464 53.617 54.000 0.136 0.000 0.880 140 D CB 1.701 42.551 40.800 0.084 0.000 1.457 140 D HN 0.375 nan 8.370 nan 0.000 0.475 141 T N 1.681 116.283 114.554 0.081 0.000 2.753 141 T HA 0.546 4.896 4.350 -0.000 0.000 0.297 141 T C -0.680 174.050 174.700 0.049 0.000 0.981 141 T CA -0.447 61.686 62.100 0.054 0.000 0.956 141 T CB 0.589 69.480 68.868 0.038 0.000 0.936 141 T HN 0.157 nan 8.240 nan 0.000 0.463 142 V N 2.902 122.845 119.914 0.048 0.000 2.760 142 V HA 0.361 4.481 4.120 -0.000 0.000 0.309 142 V C -0.549 175.555 176.094 0.016 0.000 1.077 142 V CA -1.147 61.181 62.300 0.047 0.000 0.910 142 V CB 2.340 34.216 31.823 0.089 0.000 1.008 142 V HN 0.738 nan 8.190 nan 0.000 0.424 143 D N 3.258 123.666 120.400 0.014 0.000 2.352 143 D HA 0.243 4.883 4.640 -0.000 0.000 0.245 143 D C 1.060 177.362 176.300 0.003 0.000 1.224 143 D CA 0.035 54.035 54.000 0.000 0.000 0.879 143 D CB 1.115 41.921 40.800 0.010 0.000 1.057 143 D HN 0.474 nan 8.370 nan 0.000 0.491 144 L N 2.756 123.962 121.223 -0.028 0.000 2.187 144 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 144 L C 2.331 179.250 176.870 0.082 0.000 1.100 144 L CA 0.570 55.401 54.840 -0.016 0.000 0.765 144 L CB -0.256 41.764 42.059 -0.063 0.000 0.904 144 L HN 0.530 nan 8.230 nan 0.000 0.437 145 C N -0.423 118.916 119.300 0.065 0.000 2.432 145 C HA -0.072 4.388 4.460 -0.000 0.000 0.280 145 C C 3.024 178.099 174.990 0.141 0.000 1.353 145 C CA 0.740 59.825 59.018 0.111 0.000 1.766 145 C CB -0.947 26.826 27.740 0.055 0.000 1.924 145 C HN 0.618 nan 8.230 nan 0.000 0.509 146 A N -0.077 122.797 122.820 0.090 0.000 1.970 146 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 146 A C 2.175 179.810 177.584 0.085 0.000 1.170 146 A CA 1.953 54.035 52.037 0.075 0.000 0.645 146 A CB -0.804 18.226 19.000 0.049 0.000 0.816 146 A HN 0.514 nan 8.150 nan 0.000 0.447 147 T N -1.287 113.323 114.554 0.093 0.000 2.777 147 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 147 T C 1.630 176.408 174.700 0.129 0.000 1.040 147 T CA 1.082 63.233 62.100 0.086 0.000 1.141 147 T CB -0.316 68.567 68.868 0.023 0.000 0.868 147 T HN 0.690 nan 8.240 nan 0.000 0.444 148 W N 1.994 123.294 121.300 -0.001 0.000 2.358 148 W HA -0.108 4.552 4.660 -0.000 0.000 0.303 148 W C 1.927 178.466 176.519 0.034 0.000 1.208 148 W CA 1.154 58.507 57.345 0.014 0.000 1.274 148 W CB -0.122 29.346 29.460 0.013 0.000 1.138 148 W HN 0.404 nan 8.180 nan 0.000 0.515 149 E N 0.205 120.447 120.200 0.071 0.000 2.118 149 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 149 E C 2.343 178.893 176.600 -0.083 0.000 0.992 149 E CA 1.541 57.929 56.400 -0.019 0.000 0.804 149 E CB -0.373 29.349 29.700 0.037 0.000 0.741 149 E HN 0.221 nan 8.360 nan 0.000 0.458 150 A N 0.670 123.461 122.820 -0.049 0.000 1.969 150 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 150 A C 2.076 179.607 177.584 -0.088 0.000 1.169 150 A CA 1.026 53.039 52.037 -0.039 0.000 0.635 150 A CB -0.203 18.802 19.000 0.009 0.000 0.810 150 A HN 0.129 nan 8.150 nan 0.000 0.445 151 M N -0.323 119.157 119.600 -0.200 0.000 2.132 151 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 151 M C 1.890 177.986 176.300 -0.340 0.000 1.065 151 M CA 1.415 56.535 55.300 -0.301 0.000 1.122 151 M CB -1.397 30.822 32.600 -0.635 0.000 1.365 151 M HN 0.537 nan 8.290 nan 0.000 0.411 152 E N 0.253 120.202 120.200 -0.419 0.000 2.085 152 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 152 E C 2.013 178.613 176.600 -0.000 0.000 0.994 152 E CA 1.102 57.419 56.400 -0.139 0.000 0.801 152 E CB -0.152 29.478 29.700 -0.117 0.000 0.743 152 E HN 0.502 nan 8.360 nan 0.000 0.453 153 K N 0.166 120.538 120.400 -0.047 0.000 2.147 153 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 153 K C 2.196 178.786 176.600 -0.018 0.000 1.049 153 K CA 0.958 57.237 56.287 -0.013 0.000 0.936 153 K CB -0.106 32.381 32.500 -0.021 0.000 0.722 153 K HN 0.185 nan 8.250 nan 0.000 0.446 154 C N 0.949 120.223 119.300 -0.043 0.000 2.440 154 C HA -0.062 4.398 4.460 -0.000 0.000 0.278 154 C C 2.585 177.540 174.990 -0.059 0.000 1.295 154 C CA 0.547 59.533 59.018 -0.052 0.000 1.738 154 C CB -0.421 27.288 27.740 -0.052 0.000 1.987 154 C HN 0.484 nan 8.230 nan 0.000 0.492 155 K N 0.944 121.306 120.400 -0.065 0.000 2.025 155 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 155 K C 1.489 178.060 176.600 -0.048 0.000 1.049 155 K CA 1.726 57.954 56.287 -0.098 0.000 0.933 155 K CB -0.243 32.134 32.500 -0.205 0.000 0.714 155 K HN 0.365 nan 8.250 nan 0.000 0.438 156 D N 0.335 120.758 120.400 0.039 0.000 2.218 156 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 156 D C 1.494 177.800 176.300 0.010 0.000 0.976 156 D CA 1.156 55.192 54.000 0.060 0.000 0.853 156 D CB 0.037 40.895 40.800 0.097 0.000 0.939 156 D HN 0.389 nan 8.370 nan 0.000 0.481 157 A N -0.240 122.574 122.820 -0.011 0.000 2.208 157 A HA 0.340 4.660 4.320 -0.000 0.000 0.209 157 A C 1.894 179.457 177.584 -0.035 0.000 1.161 157 A CA 1.238 53.263 52.037 -0.021 0.000 0.782 157 A CB -0.116 18.869 19.000 -0.025 0.000 0.816 157 A HN 0.256 nan 8.150 nan 0.000 0.477 158 G N -1.075 107.694 108.800 -0.051 0.000 2.179 158 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 158 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 158 G C 0.865 175.725 174.900 -0.066 0.000 0.977 158 G CA 0.527 45.580 45.100 -0.078 0.000 0.641 158 G HN 0.443 nan 8.290 nan 0.000 0.533 159 L N -0.075 121.117 121.223 -0.051 0.000 2.217 159 L HA 0.403 4.743 4.340 -0.000 0.000 0.211 159 L C 1.619 178.465 176.870 -0.040 0.000 1.107 159 L CA 1.313 56.129 54.840 -0.039 0.000 0.783 159 L CB -0.162 41.844 42.059 -0.088 0.000 0.919 159 L HN 0.603 nan 8.230 nan 0.000 0.442 160 A N -0.968 121.809 122.820 -0.072 0.000 2.353 160 A HA 0.412 4.732 4.320 -0.000 0.000 0.299 160 A C 0.429 177.945 177.584 -0.113 0.000 1.089 160 A CA -0.695 51.299 52.037 -0.072 0.000 0.736 160 A CB 1.173 20.133 19.000 -0.067 0.000 1.195 160 A HN -0.158 nan 8.150 nan 0.000 0.447 161 K N 0.781 121.083 120.400 -0.164 0.000 2.057 161 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 161 K C 0.366 176.822 176.600 -0.240 0.000 1.050 161 K CA 1.278 57.373 56.287 -0.321 0.000 0.935 161 K CB -0.093 32.033 32.500 -0.624 0.000 0.715 161 K HN 0.606 nan 8.250 nan 0.000 0.439 162 S N 0.066 115.667 115.700 -0.166 0.000 2.599 162 S HA 0.629 5.099 4.470 -0.000 0.000 0.287 162 S C -0.252 174.345 174.600 -0.005 0.000 1.105 162 S CA -0.955 57.224 58.200 -0.035 0.000 0.899 162 S CB 2.152 65.397 63.200 0.076 0.000 1.100 162 S HN 0.252 nan 8.310 nan 0.000 0.482 163 I N -1.084 119.504 120.570 0.029 0.000 2.647 163 I HA 1.018 5.188 4.170 -0.000 0.000 0.295 163 I C 0.007 176.284 176.117 0.267 0.000 1.078 163 I CA -0.750 60.585 61.300 0.059 0.000 1.048 163 I CB 1.873 39.757 38.000 -0.193 0.000 1.239 163 I HN 0.754 nan 8.210 nan 0.000 0.421 164 G N 3.514 112.482 108.800 0.280 0.000 2.782 164 G HA2 0.732 4.692 3.960 -0.000 0.000 0.304 164 G HA3 0.732 4.692 3.960 -0.000 0.000 0.304 164 G C -1.036 173.933 174.900 0.114 0.000 1.315 164 G CA -0.257 44.996 45.100 0.256 0.000 0.791 164 G HN 1.025 nan 8.290 nan 0.000 0.519 165 V N -3.142 116.691 119.914 -0.134 0.000 3.164 165 V HA 0.965 5.085 4.120 -0.000 0.000 0.313 165 V C -0.300 175.713 176.094 -0.134 0.000 1.188 165 V CA -0.646 61.431 62.300 -0.372 0.000 1.058 165 V CB 1.418 32.458 31.823 -1.306 0.000 1.110 165 V HN 1.382 nan 8.190 nan 0.000 0.453 166 S N 0.016 115.710 115.700 -0.011 0.000 2.543 166 S HA 0.533 5.003 4.470 -0.000 0.000 0.271 166 S C -0.285 174.577 174.600 0.436 0.000 1.148 166 S CA 0.082 58.437 58.200 0.257 0.000 0.914 166 S CB 0.763 64.142 63.200 0.299 0.000 1.096 166 S HN 1.328 nan 8.310 nan 0.000 0.471 167 N N 0.769 119.746 118.700 0.461 0.000 2.741 167 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 167 N C -1.267 174.356 175.510 0.190 0.000 1.115 167 N CA 0.747 54.041 53.050 0.407 0.000 0.724 167 N CB -1.303 37.436 38.487 0.420 0.000 1.090 167 N HN 0.366 nan 8.380 nan 0.000 0.558 168 F N 1.383 121.320 119.950 -0.021 0.000 2.399 168 F HA 0.405 4.932 4.527 -0.000 0.000 0.334 168 F C 1.144 176.918 175.800 -0.043 0.000 1.097 168 F CA -1.120 56.815 58.000 -0.109 0.000 1.076 168 F CB 0.812 39.754 39.000 -0.096 0.000 1.162 168 F HN 0.084 nan 8.300 nan 0.000 0.495 169 N N 0.591 119.281 118.700 -0.015 0.000 2.604 169 N HA 0.119 4.859 4.740 -0.000 0.000 0.297 169 N C 1.151 176.615 175.510 -0.076 0.000 1.266 169 N CA -0.354 52.691 53.050 -0.010 0.000 0.961 169 N CB -0.168 38.265 38.487 -0.091 0.000 1.166 169 N HN 0.608 nan 8.380 nan 0.000 0.601 170 H N -0.254 118.620 119.070 -0.326 0.000 2.319 170 H HA -0.146 4.410 4.556 -0.000 0.000 0.297 170 H C 1.784 176.843 175.328 -0.448 0.000 1.097 170 H CA 2.113 57.803 56.048 -0.597 0.000 1.285 170 H CB 0.156 29.282 29.762 -1.059 0.000 1.368 170 H HN 0.654 nan 8.280 nan 0.000 0.495 171 R N 0.312 120.645 120.500 -0.278 0.000 2.080 171 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 171 R C 2.855 179.012 176.300 -0.238 0.000 1.137 171 R CA 1.624 57.581 56.100 -0.239 0.000 0.943 171 R CB -0.264 29.929 30.300 -0.178 0.000 0.846 171 R HN 0.328 nan 8.270 nan 0.000 0.431 172 L N 0.691 121.772 121.223 -0.237 0.000 2.083 172 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 172 L C 2.492 179.351 176.870 -0.018 0.000 1.083 172 L CA 1.056 55.759 54.840 -0.228 0.000 0.752 172 L CB -0.340 41.391 42.059 -0.548 0.000 0.899 172 L HN 0.294 nan 8.230 nan 0.000 0.433 173 L N -0.820 120.413 121.223 0.017 0.000 2.005 173 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 173 L C 2.750 179.598 176.870 -0.036 0.000 1.072 173 L CA 1.059 55.934 54.840 0.057 0.000 0.744 173 L CB -0.541 41.625 42.059 0.178 0.000 0.895 173 L HN 0.240 nan 8.230 nan 0.000 0.433 174 E N -0.241 119.872 120.200 -0.145 0.000 2.118 174 E HA -0.301 4.048 4.350 -0.000 0.000 0.195 174 E C 2.066 178.607 176.600 -0.099 0.000 0.992 174 E CA 1.491 57.814 56.400 -0.129 0.000 0.804 174 E CB -0.267 29.268 29.700 -0.275 0.000 0.741 174 E HN 0.492 nan 8.360 nan 0.000 0.458 175 M N 0.114 119.646 119.600 -0.112 0.000 2.117 175 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 175 M C 1.871 178.117 176.300 -0.090 0.000 1.065 175 M CA 1.272 56.516 55.300 -0.093 0.000 1.114 175 M CB 0.115 32.653 32.600 -0.103 0.000 1.361 175 M HN 0.005 nan 8.290 nan 0.000 0.408 176 I N 0.449 120.945 120.570 -0.124 0.000 2.286 176 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 176 I C 2.272 178.273 176.117 -0.193 0.000 1.104 176 I CA 1.253 62.416 61.300 -0.229 0.000 1.397 176 I CB -1.227 36.490 38.000 -0.472 0.000 1.072 176 I HN 0.402 nan 8.210 nan 0.000 0.417 177 L N 0.372 121.510 121.223 -0.142 0.000 2.093 177 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 177 L C 1.451 178.292 176.870 -0.048 0.000 1.085 177 L CA 1.445 56.233 54.840 -0.086 0.000 0.755 177 L CB -0.619 41.412 42.059 -0.047 0.000 0.904 177 L HN 0.329 nan 8.230 nan 0.000 0.435 178 N N -0.326 118.348 118.700 -0.044 0.000 2.322 178 N HA -0.017 4.723 4.740 -0.000 0.000 0.194 178 N C 0.350 175.846 175.510 -0.023 0.000 1.126 178 N CA -0.161 52.872 53.050 -0.027 0.000 0.845 178 N CB 0.287 38.758 38.487 -0.027 0.000 0.976 178 N HN 0.176 nan 8.380 nan 0.000 0.475 179 K N 2.505 122.889 120.400 -0.026 0.000 2.368 179 K HA 0.158 4.478 4.320 -0.000 0.000 0.282 179 K C -2.564 174.039 176.600 0.006 0.000 1.035 179 K CA -1.519 54.764 56.287 -0.007 0.000 0.973 179 K CB 0.592 33.095 32.500 0.005 0.000 0.957 179 K HN -0.186 nan 8.250 nan 0.000 0.474 180 P HA 0.055 nan 4.420 nan 0.000 0.267 180 P C 0.036 177.343 177.300 0.010 0.000 1.205 180 P CA 0.571 63.674 63.100 0.005 0.000 0.765 180 P CB 0.864 32.566 31.700 0.003 0.000 0.828 181 G N 2.137 110.938 108.800 0.002 0.000 2.148 181 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 181 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 181 G C 0.007 174.905 174.900 -0.002 0.000 0.981 181 G CA -0.252 44.845 45.100 -0.005 0.000 0.670 181 G HN 0.607 nan 8.290 nan 0.000 0.528 182 L N 0.510 121.744 121.223 0.018 0.000 2.628 182 L HA 0.425 4.765 4.340 -0.000 0.000 0.274 182 L C 1.450 178.312 176.870 -0.013 0.000 1.209 182 L CA 1.670 56.540 54.840 0.049 0.000 0.930 182 L CB 0.547 42.637 42.059 0.051 0.000 1.183 182 L HN 0.280 nan 8.230 nan 0.000 0.492 183 K N 3.626 123.983 120.400 -0.072 0.000 2.214 183 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 183 K C -0.642 175.719 176.600 -0.400 0.000 1.049 183 K CA 0.390 56.469 56.287 -0.345 0.000 0.978 183 K CB 0.282 32.421 32.500 -0.602 0.000 0.842 183 K HN 0.578 nan 8.250 nan 0.000 0.474 184 Y N 1.285 121.700 120.300 0.192 0.000 2.373 184 Y HA 0.350 4.900 4.550 -0.000 0.000 0.336 184 Y C -0.729 175.392 175.900 0.369 0.000 0.979 184 Y CA -1.315 56.916 58.100 0.218 0.000 1.080 184 Y CB 1.586 40.142 38.460 0.159 0.000 1.190 184 Y HN -0.219 nan 8.280 nan 0.000 0.446 185 K N 4.625 125.244 120.400 0.366 0.000 2.168 185 K HA 0.297 4.617 4.320 -0.000 0.000 0.258 185 K C -2.494 174.273 176.600 0.278 0.000 1.010 185 K CA -1.665 54.743 56.287 0.201 0.000 0.929 185 K CB 0.222 32.766 32.500 0.074 0.000 0.998 185 K HN 0.318 nan 8.250 nan 0.000 0.479 186 P HA -0.053 nan 4.420 nan 0.000 0.271 186 P C 0.728 178.085 177.300 0.096 0.000 1.216 186 P CA -0.148 63.029 63.100 0.129 0.000 0.776 186 P CB 0.898 32.430 31.700 -0.279 0.000 0.881 187 V N 0.752 120.751 119.914 0.142 0.000 3.041 187 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 187 V C 0.944 177.072 176.094 0.056 0.000 1.105 187 V CA 0.995 63.347 62.300 0.087 0.000 1.125 187 V CB -1.353 30.536 31.823 0.110 0.000 0.730 187 V HN 0.796 nan 8.190 nan 0.000 0.479 188 C N -1.175 118.158 119.300 0.055 0.000 3.320 188 C HA 0.776 5.236 4.460 -0.000 0.000 0.335 188 C C -1.025 173.976 174.990 0.019 0.000 1.430 188 C CA -0.488 58.559 59.018 0.047 0.000 1.271 188 C CB 1.033 28.827 27.740 0.090 0.000 1.609 188 C HN 0.423 nan 8.230 nan 0.000 0.457 189 N N 0.952 119.682 118.700 0.051 0.000 2.581 189 N HA 0.272 5.012 4.740 -0.000 0.000 0.279 189 N C -1.270 174.322 175.510 0.136 0.000 1.124 189 N CA 0.062 53.150 53.050 0.062 0.000 0.833 189 N CB 1.456 39.991 38.487 0.081 0.000 1.338 189 N HN 0.935 nan 8.380 nan 0.000 0.533 190 Q N 3.137 123.045 119.800 0.179 0.000 2.307 190 Q HA 0.493 4.833 4.340 -0.000 0.000 0.259 190 Q C -0.655 175.557 176.000 0.353 0.000 0.998 190 Q CA -0.408 55.554 55.803 0.265 0.000 0.923 190 Q CB 0.553 29.472 28.738 0.301 0.000 1.196 190 Q HN 0.461 nan 8.270 nan 0.000 0.416 191 V N 0.358 120.391 119.914 0.198 0.000 3.159 191 V HA 0.492 4.612 4.120 -0.000 0.000 0.308 191 V C -0.629 175.084 176.094 -0.634 0.000 1.190 191 V CA -1.263 61.033 62.300 -0.006 0.000 1.037 191 V CB 1.710 33.611 31.823 0.131 0.000 1.060 191 V HN 0.859 nan 8.190 nan 0.000 0.437 192 E N 0.241 119.829 120.200 -1.022 0.000 2.415 192 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 192 E C -1.019 175.465 176.600 -0.194 0.000 0.995 192 E CA 0.085 55.977 56.400 -0.847 0.000 0.915 192 E CB 0.727 30.159 29.700 -0.447 0.000 0.951 192 E HN 0.963 nan 8.360 nan 0.000 0.449 193 C N 7.032 126.317 119.300 -0.025 0.000 2.871 193 C HA 0.501 4.961 4.460 -0.000 0.000 0.378 193 C C -1.417 173.665 174.990 0.154 0.000 1.052 193 C CA -0.350 58.688 59.018 0.033 0.000 1.250 193 C CB 0.631 28.392 27.740 0.034 0.000 1.689 193 C HN 0.986 nan 8.230 nan 0.000 0.506 194 H N 2.280 121.463 119.070 0.188 0.000 2.887 194 H HA 0.372 4.928 4.556 -0.000 0.000 0.290 194 H C -2.895 172.518 175.328 0.143 0.000 1.429 194 H CA -1.027 55.120 56.048 0.165 0.000 1.137 194 H CB 0.325 30.171 29.762 0.140 0.000 1.824 194 H HN 0.111 nan 8.280 nan 0.000 0.520 195 P HA -0.101 nan 4.420 nan 0.000 0.221 195 P C 0.700 178.072 177.300 0.120 0.000 1.145 195 P CA 1.408 64.469 63.100 -0.066 0.000 0.795 195 P CB -0.049 31.481 31.700 -0.282 0.000 0.775 196 Y N -3.016 117.426 120.300 0.237 0.000 2.523 196 Y HA 0.292 4.842 4.550 -0.000 0.000 0.279 196 Y C 0.687 176.616 175.900 0.048 0.000 1.139 196 Y CA -0.335 57.860 58.100 0.158 0.000 1.296 196 Y CB -0.289 38.312 38.460 0.235 0.000 1.045 196 Y HN -0.110 nan 8.280 nan 0.000 0.538 197 F N 1.346 121.127 119.950 -0.281 0.000 3.065 197 F HA 0.199 4.726 4.527 -0.000 0.000 0.383 197 F C 0.360 175.969 175.800 -0.318 0.000 1.259 197 F CA -1.082 56.707 58.000 -0.351 0.000 1.217 197 F CB 0.085 38.795 39.000 -0.483 0.000 2.042 197 F HN -0.071 nan 8.300 nan 0.000 0.641 198 N N 1.022 119.592 118.700 -0.216 0.000 2.521 198 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 198 N C 0.337 175.770 175.510 -0.129 0.000 1.146 198 N CA 0.459 53.463 53.050 -0.076 0.000 0.893 198 N CB -0.125 38.411 38.487 0.082 0.000 0.975 198 N HN 0.515 nan 8.380 nan 0.000 0.451 199 Q N -0.966 118.656 119.800 -0.295 0.000 2.437 199 Q HA -0.293 4.047 4.340 -0.000 0.000 0.274 199 Q C 0.776 176.694 176.000 -0.136 0.000 1.165 199 Q CA 0.514 56.194 55.803 -0.205 0.000 0.925 199 Q CB -1.076 27.640 28.738 -0.036 0.000 1.327 199 Q HN 0.546 nan 8.270 nan 0.000 0.505 200 R N 1.538 121.942 120.500 -0.159 0.000 2.112 200 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 200 R C 1.718 177.933 176.300 -0.141 0.000 1.137 200 R CA 2.187 58.214 56.100 -0.122 0.000 0.944 200 R CB -0.052 30.177 30.300 -0.117 0.000 0.857 200 R HN 0.470 nan 8.270 nan 0.000 0.435 201 K N 0.061 120.315 120.400 -0.243 0.000 2.026 201 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 201 K C 2.102 178.565 176.600 -0.229 0.000 1.048 201 K CA 1.372 57.419 56.287 -0.399 0.000 0.929 201 K CB -0.343 31.654 32.500 -0.839 0.000 0.713 201 K HN 0.082 nan 8.250 nan 0.000 0.439 202 L N 1.384 122.585 121.223 -0.038 0.000 2.141 202 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 202 L C 2.027 179.029 176.870 0.221 0.000 1.094 202 L CA 1.180 56.184 54.840 0.274 0.000 0.763 202 L CB -0.467 41.764 42.059 0.287 0.000 0.908 202 L HN 0.084 nan 8.230 nan 0.000 0.437 203 L N -0.427 120.847 121.223 0.085 0.000 2.017 203 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 203 L C 2.098 179.000 176.870 0.052 0.000 1.073 203 L CA 1.959 56.830 54.840 0.052 0.000 0.745 203 L CB -1.104 40.950 42.059 -0.008 0.000 0.894 203 L HN 0.295 nan 8.230 nan 0.000 0.432 204 D N -0.990 119.434 120.400 0.040 0.000 2.117 204 D HA -0.240 4.399 4.640 -0.000 0.000 0.197 204 D C 2.046 178.403 176.300 0.095 0.000 0.987 204 D CA 1.500 55.523 54.000 0.039 0.000 0.829 204 D CB -0.280 40.528 40.800 0.013 0.000 0.961 204 D HN 0.412 nan 8.370 nan 0.000 0.460 205 F N 1.499 121.491 119.950 0.070 0.000 2.095 205 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 205 F C 2.357 178.207 175.800 0.083 0.000 1.104 205 F CA 1.118 59.200 58.000 0.137 0.000 1.232 205 F CB -0.570 38.614 39.000 0.308 0.000 0.987 205 F HN -0.011 nan 8.300 nan 0.000 0.475 206 C N 1.008 120.293 119.300 -0.026 0.000 2.413 206 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 206 C C 2.731 177.616 174.990 -0.175 0.000 1.248 206 C CA 1.383 60.315 59.018 -0.144 0.000 1.742 206 C CB -1.181 26.575 27.740 0.027 0.000 2.017 206 C HN 0.465 nan 8.230 nan 0.000 0.481 207 K N 1.366 121.707 120.400 -0.099 0.000 2.057 207 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 207 K C 2.169 178.698 176.600 -0.120 0.000 1.049 207 K CA 1.880 58.115 56.287 -0.087 0.000 0.931 207 K CB -0.319 32.151 32.500 -0.050 0.000 0.714 207 K HN 0.654 nan 8.250 nan 0.000 0.440 208 S N 0.726 116.334 115.700 -0.153 0.000 2.469 208 S HA -0.051 4.419 4.470 -0.000 0.000 0.238 208 S C 1.370 175.849 174.600 -0.203 0.000 0.998 208 S CA 0.897 59.007 58.200 -0.149 0.000 0.957 208 S CB 0.058 63.189 63.200 -0.115 0.000 0.764 208 S HN 0.102 nan 8.310 nan 0.000 0.514 209 K N 0.710 120.933 120.400 -0.295 0.000 2.374 209 K HA 0.193 4.513 4.320 -0.000 0.000 0.202 209 K C -0.048 176.452 176.600 -0.168 0.000 1.040 209 K CA 0.512 56.640 56.287 -0.266 0.000 1.085 209 K CB -0.186 32.062 32.500 -0.420 0.000 0.873 209 K HN 0.373 nan 8.250 nan 0.000 0.539 210 D N 1.142 121.459 120.400 -0.139 0.000 2.716 210 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 210 D C -1.013 175.238 176.300 -0.082 0.000 1.125 210 D CA 0.399 54.343 54.000 -0.093 0.000 0.681 210 D CB -1.409 39.347 40.800 -0.073 0.000 1.070 210 D HN 0.267 nan 8.370 nan 0.000 0.432 211 I N 0.284 120.797 120.570 -0.094 0.000 2.404 211 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 211 I C 0.593 176.691 176.117 -0.032 0.000 0.992 211 I CA -1.256 60.007 61.300 -0.061 0.000 1.149 211 I CB 1.842 39.794 38.000 -0.080 0.000 1.315 211 I HN -0.200 nan 8.210 nan 0.000 0.446 212 V N 7.108 127.018 119.914 -0.006 0.000 2.530 212 V HA 0.155 4.275 4.120 -0.000 0.000 0.282 212 V C 0.117 176.233 176.094 0.037 0.000 1.048 212 V CA -0.375 61.932 62.300 0.010 0.000 0.997 212 V CB 1.429 33.263 31.823 0.017 0.000 0.987 212 V HN 0.476 nan 8.190 nan 0.000 0.477 213 L N 6.419 127.665 121.223 0.039 0.000 2.265 213 L HA 0.502 4.842 4.340 -0.000 0.000 0.288 213 L C -0.509 176.405 176.870 0.074 0.000 1.058 213 L CA -0.181 54.697 54.840 0.063 0.000 0.809 213 L CB 1.255 43.347 42.059 0.055 0.000 1.179 213 L HN 0.449 nan 8.230 nan 0.000 0.429 214 V N 5.532 125.511 119.914 0.109 0.000 2.347 214 V HA 0.496 4.616 4.120 -0.000 0.000 0.280 214 V C 0.469 176.647 176.094 0.141 0.000 1.021 214 V CA -0.545 61.836 62.300 0.135 0.000 0.847 214 V CB 1.243 33.178 31.823 0.186 0.000 0.990 214 V HN 0.874 nan 8.190 nan 0.000 0.444 215 A N 6.032 128.921 122.820 0.114 0.000 2.320 215 A HA 0.720 5.040 4.320 -0.000 0.000 0.287 215 A C -0.613 177.080 177.584 0.182 0.000 1.181 215 A CA -0.302 51.794 52.037 0.100 0.000 0.831 215 A CB 0.112 19.163 19.000 0.085 0.000 1.102 215 A HN 0.949 nan 8.150 nan 0.000 0.513 216 Y N 0.145 120.543 120.300 0.163 0.000 2.567 216 Y HA 0.618 5.168 4.550 -0.000 0.000 0.333 216 Y C 0.578 176.577 175.900 0.166 0.000 1.106 216 Y CA -1.413 56.774 58.100 0.146 0.000 1.157 216 Y CB 0.791 39.344 38.460 0.155 0.000 1.277 216 Y HN 0.771 nan 8.280 nan 0.000 0.490 217 S N -0.571 115.391 115.700 0.436 0.000 3.587 217 S HA -0.262 4.208 4.470 -0.000 0.000 0.337 217 S C 1.061 175.778 174.600 0.195 0.000 1.119 217 S CA 0.711 59.067 58.200 0.260 0.000 0.976 217 S CB -1.669 61.731 63.200 0.334 0.000 0.922 217 S HN 1.208 nan 8.310 nan 0.000 0.503 218 A N -0.149 122.785 122.820 0.190 0.000 2.121 218 A HA 0.166 4.485 4.320 -0.000 0.000 0.218 218 A C 1.537 179.190 177.584 0.116 0.000 1.154 218 A CA 1.218 53.369 52.037 0.191 0.000 0.679 218 A CB -0.189 18.905 19.000 0.157 0.000 0.795 218 A HN 0.645 nan 8.150 nan 0.000 0.458 219 L N -1.812 119.434 121.223 0.038 0.000 2.700 219 L HA 0.333 4.673 4.340 -0.000 0.000 0.234 219 L C 1.393 178.194 176.870 -0.116 0.000 1.156 219 L CA 0.491 55.319 54.840 -0.019 0.000 0.946 219 L CB 0.256 42.313 42.059 -0.003 0.000 1.216 219 L HN 0.507 nan 8.230 nan 0.000 0.493 220 G N -0.044 108.631 108.800 -0.210 0.000 2.184 220 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.206 220 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.206 220 G C 0.227 174.716 174.900 -0.684 0.000 0.995 220 G CA 0.287 45.124 45.100 -0.438 0.000 0.651 220 G HN 0.652 nan 8.290 nan 0.000 0.511 221 S N -1.431 114.045 115.700 -0.372 0.000 3.832 221 S HA -0.180 4.290 4.470 -0.000 0.000 0.719 221 S C 0.994 175.386 174.600 -0.347 0.000 1.382 221 S CA 1.278 59.259 58.200 -0.366 0.000 1.406 221 S CB -1.420 61.448 63.200 -0.553 0.000 0.425 221 S HN 2.061 nan 8.310 nan 0.000 0.834 222 H N 1.826 120.827 119.070 -0.116 0.000 2.521 222 H HA 0.076 4.632 4.556 -0.000 0.000 0.286 222 H C 1.338 176.617 175.328 -0.082 0.000 1.034 222 H CA 1.102 57.096 56.048 -0.089 0.000 1.278 222 H CB -0.505 29.246 29.762 -0.017 0.000 1.386 222 H HN 0.817 nan 8.280 nan 0.000 0.567 223 R N 0.955 121.229 120.500 -0.376 0.000 3.641 223 R HA -0.176 4.164 4.340 -0.000 0.000 0.286 223 R C -0.186 176.128 176.300 0.023 0.000 1.153 223 R CA 0.925 56.904 56.100 -0.201 0.000 0.775 223 R CB -1.799 28.402 30.300 -0.165 0.000 1.215 223 R HN 0.665 nan 8.270 nan 0.000 0.474 224 E N 1.776 122.127 120.200 0.251 0.000 2.289 224 E HA 0.103 4.453 4.350 -0.000 0.000 0.278 224 E C -0.380 176.417 176.600 0.328 0.000 1.032 224 E CA -0.243 56.372 56.400 0.359 0.000 0.854 224 E CB 0.717 30.739 29.700 0.538 0.000 1.046 224 E HN 0.157 nan 8.360 nan 0.000 0.409 225 E N 4.451 124.755 120.200 0.173 0.000 2.319 225 E HA 0.141 4.491 4.350 -0.000 0.000 0.268 225 E C -1.709 174.861 176.600 -0.049 0.000 1.050 225 E CA -1.837 54.595 56.400 0.053 0.000 0.878 225 E CB 1.036 30.739 29.700 0.006 0.000 1.066 225 E HN 0.501 nan 8.360 nan 0.000 0.406 226 P HA 0.006 nan 4.420 nan 0.000 0.256 226 P C -0.024 177.097 177.300 -0.297 0.000 1.384 226 P CA 0.127 63.048 63.100 -0.298 0.000 0.879 226 P CB -0.019 31.462 31.700 -0.366 0.000 1.403 227 W N 0.230 121.563 121.300 0.055 0.000 2.402 227 W HA -0.001 4.659 4.660 -0.000 0.000 0.286 227 W C 0.742 177.302 176.519 0.069 0.000 1.221 227 W CA 0.268 57.660 57.345 0.078 0.000 1.257 227 W CB -0.304 29.243 29.460 0.144 0.000 1.120 227 W HN -0.266 nan 8.180 nan 0.000 0.551 228 V N 0.988 121.036 119.914 0.224 0.000 2.656 228 V HA 0.092 4.212 4.120 -0.000 0.000 0.307 228 V C -0.386 175.760 176.094 0.086 0.000 1.051 228 V CA -1.197 61.182 62.300 0.131 0.000 0.893 228 V CB 1.742 33.580 31.823 0.024 0.000 0.999 228 V HN -0.216 nan 8.190 nan 0.000 0.426 229 D N 6.755 127.212 120.400 0.095 0.000 2.382 229 D HA 0.095 4.735 4.640 -0.000 0.000 0.259 229 D C -1.217 175.123 176.300 0.066 0.000 1.224 229 D CA -1.348 52.693 54.000 0.068 0.000 0.894 229 D CB 1.904 42.747 40.800 0.070 0.000 1.127 229 D HN 0.301 nan 8.370 nan 0.000 0.487 230 P HA -0.112 nan 4.420 nan 0.000 0.228 230 P C 0.366 177.689 177.300 0.039 0.000 1.151 230 P CA 0.851 63.970 63.100 0.031 0.000 0.770 230 P CB 0.240 31.950 31.700 0.017 0.000 0.786 231 N N -0.158 118.567 118.700 0.043 0.000 2.467 231 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 231 N C 0.452 175.997 175.510 0.059 0.000 1.106 231 N CA -0.185 52.889 53.050 0.040 0.000 0.892 231 N CB -0.004 38.498 38.487 0.026 0.000 0.969 231 N HN 0.188 nan 8.380 nan 0.000 0.454 232 S N 1.497 117.257 115.700 0.101 0.000 2.562 232 S HA 0.219 4.689 4.470 -0.000 0.000 0.281 232 S C -2.440 172.273 174.600 0.189 0.000 1.333 232 S CA -1.378 56.919 58.200 0.161 0.000 1.052 232 S CB 0.722 64.122 63.200 0.333 0.000 0.884 232 S HN -0.076 nan 8.310 nan 0.000 0.506 233 P HA 0.138 nan 4.420 nan 0.000 0.267 233 P C -0.950 176.541 177.300 0.318 0.000 1.200 233 P CA -0.412 62.794 63.100 0.178 0.000 0.772 233 P CB 0.312 32.043 31.700 0.052 0.000 0.855 234 V N 4.626 124.678 119.914 0.230 0.000 2.353 234 V HA 0.009 4.129 4.120 -0.000 0.000 0.264 234 V C 1.645 177.860 176.094 0.201 0.000 1.049 234 V CA -0.094 62.306 62.300 0.166 0.000 0.896 234 V CB 0.392 32.260 31.823 0.075 0.000 1.025 234 V HN 0.564 nan 8.190 nan 0.000 0.475 235 L N 5.791 127.119 121.223 0.174 0.000 1.978 235 L HA -0.188 4.152 4.340 -0.000 0.000 0.218 235 L C 1.974 178.788 176.870 -0.093 0.000 1.075 235 L CA 2.183 56.980 54.840 -0.072 0.000 0.767 235 L CB -0.319 41.640 42.059 -0.167 0.000 0.890 235 L HN 0.610 nan 8.230 nan 0.000 0.434 236 L N -0.779 120.412 121.223 -0.052 0.000 2.549 236 L HA -0.162 4.178 4.340 -0.000 0.000 0.230 236 L C 2.067 178.933 176.870 -0.006 0.000 1.162 236 L CA 0.838 55.657 54.840 -0.035 0.000 0.834 236 L CB -0.626 41.417 42.059 -0.026 0.000 0.947 236 L HN 0.462 nan 8.230 nan 0.000 0.452 237 E N -0.834 119.379 120.200 0.023 0.000 2.447 237 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 237 E C 0.555 177.188 176.600 0.056 0.000 1.028 237 E CA -0.315 56.109 56.400 0.040 0.000 0.876 237 E CB 0.242 29.973 29.700 0.053 0.000 0.885 237 E HN 0.339 nan 8.360 nan 0.000 0.500 238 D N 2.018 122.460 120.400 0.069 0.000 2.583 238 D HA -0.071 4.569 4.640 -0.000 0.000 0.232 238 D C -1.308 175.024 176.300 0.053 0.000 1.128 238 D CA -0.994 53.065 54.000 0.099 0.000 0.859 238 D CB 1.246 42.092 40.800 0.076 0.000 1.169 238 D HN -0.035 nan 8.370 nan 0.000 0.481 239 P HA -0.142 nan 4.420 nan 0.000 0.217 239 P C 1.657 178.974 177.300 0.028 0.000 1.150 239 P CA 0.558 63.680 63.100 0.038 0.000 0.832 239 P CB 0.314 32.037 31.700 0.039 0.000 0.787 240 V N 0.432 120.365 119.914 0.031 0.000 2.358 240 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 240 V C 2.855 178.954 176.094 0.009 0.000 1.047 240 V CA 1.419 63.730 62.300 0.019 0.000 1.035 240 V CB -1.153 30.680 31.823 0.018 0.000 0.658 240 V HN -0.002 nan 8.190 nan 0.000 0.452 241 L N -0.855 120.365 121.223 -0.006 0.000 2.046 241 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 241 L C 2.614 179.486 176.870 0.004 0.000 1.077 241 L CA 1.447 56.278 54.840 -0.015 0.000 0.747 241 L CB -0.810 41.221 42.059 -0.047 0.000 0.896 241 L HN 0.378 nan 8.230 nan 0.000 0.432 242 C N -0.193 119.111 119.300 0.006 0.000 2.435 242 C HA -0.080 4.380 4.460 -0.000 0.000 0.279 242 C C 3.138 178.134 174.990 0.010 0.000 1.321 242 C CA 0.615 59.637 59.018 0.007 0.000 1.752 242 C CB -1.001 26.745 27.740 0.010 0.000 1.959 242 C HN 0.602 nan 8.230 nan 0.000 0.500 243 A N 0.503 123.332 122.820 0.014 0.000 1.873 243 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 243 A C 2.094 179.692 177.584 0.023 0.000 1.186 243 A CA 1.328 53.374 52.037 0.014 0.000 0.616 243 A CB -0.577 18.432 19.000 0.015 0.000 0.823 243 A HN 0.583 nan 8.150 nan 0.000 0.442 244 L N -0.677 120.573 121.223 0.044 0.000 2.046 244 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 244 L C 3.102 180.033 176.870 0.103 0.000 1.077 244 L CA 1.011 55.910 54.840 0.099 0.000 0.747 244 L CB -0.578 41.552 42.059 0.118 0.000 0.896 244 L HN 0.440 nan 8.230 nan 0.000 0.432 245 A N 0.188 123.034 122.820 0.043 0.000 1.883 245 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 245 A C 2.394 179.973 177.584 -0.008 0.000 1.186 245 A CA 2.140 54.178 52.037 0.002 0.000 0.624 245 A CB -0.491 18.502 19.000 -0.012 0.000 0.822 245 A HN 0.321 nan 8.150 nan 0.000 0.444 246 K N -0.216 120.181 120.400 -0.005 0.000 2.057 246 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 246 K C 2.196 178.778 176.600 -0.030 0.000 1.049 246 K CA 1.822 58.099 56.287 -0.017 0.000 0.931 246 K CB -0.170 32.323 32.500 -0.012 0.000 0.714 246 K HN 0.472 nan 8.250 nan 0.000 0.440 247 K N -0.367 120.014 120.400 -0.032 0.000 2.026 247 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 247 K C 1.644 178.143 176.600 -0.169 0.000 1.048 247 K CA 1.491 57.719 56.287 -0.097 0.000 0.929 247 K CB -0.050 32.383 32.500 -0.111 0.000 0.713 247 K HN 0.348 nan 8.250 nan 0.000 0.439 248 H N 0.318 119.339 119.070 -0.082 0.000 2.539 248 H HA 0.093 4.649 4.556 -0.000 0.000 0.267 248 H C -0.010 175.208 175.328 -0.184 0.000 0.982 248 H CA 0.493 56.458 56.048 -0.139 0.000 1.146 248 H CB 0.634 30.251 29.762 -0.242 0.000 1.382 248 H HN 0.126 nan 8.280 nan 0.000 0.577 249 K N 0.744 121.114 120.400 -0.049 0.000 3.117 249 K HA -0.153 4.167 4.320 -0.000 0.000 0.269 249 K C 0.262 176.793 176.600 -0.114 0.000 1.098 249 K CA 0.392 56.640 56.287 -0.065 0.000 0.785 249 K CB -0.730 31.741 32.500 -0.048 0.000 1.242 249 K HN 0.359 nan 8.250 nan 0.000 0.491 250 R N -0.571 119.833 120.500 -0.161 0.000 3.412 250 R HA 0.495 4.835 4.340 -0.000 0.000 0.216 250 R C 0.792 177.022 176.300 -0.116 0.000 1.677 250 R CA 0.050 56.016 56.100 -0.224 0.000 0.931 250 R CB -0.041 29.936 30.300 -0.538 0.000 2.019 250 R HN 0.286 nan 8.270 nan 0.000 0.537 251 T N -2.229 112.268 114.554 -0.095 0.000 2.916 251 T HA 0.392 4.742 4.350 -0.000 0.000 0.292 251 T C -2.306 172.386 174.700 -0.014 0.000 1.064 251 T CA -1.852 60.228 62.100 -0.034 0.000 1.011 251 T CB 2.536 71.399 68.868 -0.007 0.000 1.152 251 T HN 0.016 nan 8.240 nan 0.000 0.510 252 P HA -0.048 nan 4.420 nan 0.000 0.215 252 P C 1.693 179.001 177.300 0.014 0.000 1.153 252 P CA 1.692 64.793 63.100 0.001 0.000 0.853 252 P CB -0.239 31.457 31.700 -0.007 0.000 0.788 253 A N -0.659 122.173 122.820 0.021 0.000 1.883 253 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 253 A C 2.228 179.854 177.584 0.070 0.000 1.186 253 A CA 1.525 53.585 52.037 0.039 0.000 0.624 253 A CB -1.676 17.351 19.000 0.044 0.000 0.822 253 A HN 0.112 nan 8.150 nan 0.000 0.444 254 L N -0.288 120.985 121.223 0.083 0.000 2.046 254 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 254 L C 2.429 179.453 176.870 0.257 0.000 1.077 254 L CA 0.785 55.724 54.840 0.165 0.000 0.747 254 L CB -0.472 41.676 42.059 0.150 0.000 0.896 254 L HN 0.340 nan 8.230 nan 0.000 0.432 255 I N 0.221 120.897 120.570 0.178 0.000 2.226 255 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 255 I C 2.832 179.037 176.117 0.146 0.000 1.100 255 I CA 1.680 63.092 61.300 0.186 0.000 1.374 255 I CB -1.484 36.570 38.000 0.089 0.000 1.057 255 I HN 0.193 nan 8.210 nan 0.000 0.413 256 A N 0.863 123.741 122.820 0.097 0.000 1.933 256 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 256 A C 2.413 180.088 177.584 0.151 0.000 1.175 256 A CA 1.222 53.321 52.037 0.103 0.000 0.628 256 A CB -0.698 18.333 19.000 0.051 0.000 0.814 256 A HN 0.399 nan 8.150 nan 0.000 0.444 257 L N -1.493 119.789 121.223 0.099 0.000 2.044 257 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 257 L C 2.723 179.582 176.870 -0.017 0.000 1.075 257 L CA 1.507 56.373 54.840 0.044 0.000 0.747 257 L CB -0.443 41.620 42.059 0.007 0.000 0.903 257 L HN 0.323 nan 8.230 nan 0.000 0.435 258 R N -0.135 120.339 120.500 -0.044 0.000 2.091 258 R HA -0.260 4.080 4.340 -0.000 0.000 0.238 258 R C 2.306 178.566 176.300 -0.067 0.000 1.136 258 R CA 1.653 57.644 56.100 -0.181 0.000 0.959 258 R CB -0.973 29.111 30.300 -0.359 0.000 0.856 258 R HN 0.331 nan 8.270 nan 0.000 0.437 259 Y N 1.035 121.294 120.300 -0.068 0.000 2.102 259 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 259 Y C 1.890 177.767 175.900 -0.037 0.000 1.178 259 Y CA 2.217 60.294 58.100 -0.038 0.000 1.146 259 Y CB -0.321 38.134 38.460 -0.007 0.000 0.968 259 Y HN 0.161 nan 8.280 nan 0.000 0.504 260 Q N 0.240 119.942 119.800 -0.163 0.000 2.050 260 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 260 Q C 2.542 178.428 176.000 -0.190 0.000 0.980 260 Q CA 1.794 57.459 55.803 -0.229 0.000 0.840 260 Q CB -0.719 27.990 28.738 -0.048 0.000 0.898 260 Q HN 0.573 nan 8.270 nan 0.000 0.424 261 L N 0.563 121.704 121.223 -0.137 0.000 2.127 261 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 261 L C 2.186 178.988 176.870 -0.115 0.000 1.089 261 L CA 1.218 55.993 54.840 -0.109 0.000 0.757 261 L CB -0.363 41.620 42.059 -0.127 0.000 0.899 261 L HN 0.296 nan 8.230 nan 0.000 0.434 262 Q N 0.021 119.730 119.800 -0.151 0.000 2.444 262 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 262 Q C 1.266 177.177 176.000 -0.147 0.000 0.948 262 Q CA 0.214 55.942 55.803 -0.126 0.000 0.946 262 Q CB 0.279 28.955 28.738 -0.102 0.000 1.027 262 Q HN 0.570 nan 8.270 nan 0.000 0.513 263 R N -1.507 118.865 120.500 -0.213 0.000 2.546 263 R HA 0.283 4.623 4.340 -0.000 0.000 0.320 263 R C 0.647 176.864 176.300 -0.138 0.000 1.021 263 R CA 0.506 56.481 56.100 -0.207 0.000 1.088 263 R CB 0.333 30.420 30.300 -0.354 0.000 1.278 263 R HN 0.080 nan 8.270 nan 0.000 0.557 264 G N 0.892 109.630 108.800 -0.103 0.000 2.136 264 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 264 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 264 G C -0.099 174.771 174.900 -0.050 0.000 0.989 264 G CA 0.158 45.221 45.100 -0.062 0.000 0.682 264 G HN 0.193 nan 8.290 nan 0.000 0.522 265 V N 0.658 120.532 119.914 -0.068 0.000 2.472 265 V HA 0.558 4.678 4.120 -0.000 0.000 0.290 265 V C 0.840 176.931 176.094 -0.005 0.000 1.037 265 V CA -0.800 61.478 62.300 -0.036 0.000 0.908 265 V CB 1.923 33.712 31.823 -0.058 0.000 0.985 265 V HN 0.197 nan 8.190 nan 0.000 0.454 266 V N 5.754 125.687 119.914 0.031 0.000 2.461 266 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 266 V C 0.090 176.221 176.094 0.063 0.000 1.047 266 V CA -0.045 62.292 62.300 0.061 0.000 0.955 266 V CB 1.571 33.450 31.823 0.093 0.000 0.988 266 V HN 0.605 nan 8.190 nan 0.000 0.471 267 V N 7.351 127.295 119.914 0.050 0.000 2.581 267 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 267 V C -0.346 175.781 176.094 0.056 0.000 1.041 267 V CA -0.523 61.811 62.300 0.056 0.000 0.907 267 V CB 1.893 33.740 31.823 0.040 0.000 0.994 267 V HN 0.734 nan 8.190 nan 0.000 0.442 268 L N 5.461 126.732 121.223 0.080 0.000 2.344 268 L HA 0.923 5.263 4.340 -0.000 0.000 0.272 268 L C -0.056 176.882 176.870 0.113 0.000 1.035 268 L CA -0.608 54.277 54.840 0.075 0.000 0.807 268 L CB 1.811 43.916 42.059 0.076 0.000 1.237 268 L HN 0.765 nan 8.230 nan 0.000 0.442 269 A N 2.369 125.265 122.820 0.127 0.000 2.429 269 A HA 0.521 4.841 4.320 -0.000 0.000 0.289 269 A C -1.194 176.373 177.584 -0.029 0.000 1.043 269 A CA -0.639 51.472 52.037 0.122 0.000 0.722 269 A CB 1.621 20.777 19.000 0.260 0.000 1.243 269 A HN 0.496 nan 8.150 nan 0.000 0.415 270 K N 1.335 121.668 120.400 -0.110 0.000 2.159 270 K HA 0.759 5.079 4.320 -0.000 0.000 0.266 270 K C -0.997 175.542 176.600 -0.102 0.000 0.975 270 K CA -0.048 56.062 56.287 -0.294 0.000 0.865 270 K CB 1.490 33.826 32.500 -0.273 0.000 1.087 270 K HN 0.944 nan 8.250 nan 0.000 0.446 271 S N 3.919 119.622 115.700 0.005 0.000 2.586 271 S HA 0.342 4.812 4.470 -0.000 0.000 0.296 271 S C -1.250 173.653 174.600 0.505 0.000 1.120 271 S CA -0.525 57.797 58.200 0.202 0.000 0.927 271 S CB 0.283 63.613 63.200 0.216 0.000 1.114 271 S HN 0.493 nan 8.310 nan 0.000 0.453 272 Y N 2.652 122.991 120.300 0.065 0.000 2.507 272 Y HA 0.399 4.949 4.550 -0.000 0.000 0.254 272 Y C 0.827 176.753 175.900 0.044 0.000 1.171 272 Y CA -0.771 57.370 58.100 0.068 0.000 1.238 272 Y CB -0.100 38.366 38.460 0.009 0.000 1.148 272 Y HN 0.697 nan 8.280 nan 0.000 0.525 273 N N 1.060 119.877 118.700 0.195 0.000 2.426 273 N HA 0.045 4.785 4.740 -0.000 0.000 0.257 273 N C 1.179 176.744 175.510 0.091 0.000 1.002 273 N CA 0.042 53.160 53.050 0.112 0.000 0.942 273 N CB 0.792 39.332 38.487 0.088 0.000 1.112 273 N HN 0.220 nan 8.380 nan 0.000 0.499 274 E N 2.524 122.757 120.200 0.054 0.000 2.114 274 E HA -0.387 3.963 4.350 -0.000 0.000 0.199 274 E C 1.320 177.950 176.600 0.050 0.000 1.008 274 E CA 1.542 57.962 56.400 0.035 0.000 0.810 274 E CB 0.102 29.810 29.700 0.013 0.000 0.739 274 E HN 0.813 nan 8.360 nan 0.000 0.456 275 Q N 0.051 119.882 119.800 0.051 0.000 2.079 275 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 275 Q C 2.216 178.261 176.000 0.075 0.000 0.974 275 Q CA 1.374 57.209 55.803 0.054 0.000 0.840 275 Q CB 0.038 28.801 28.738 0.042 0.000 0.898 275 Q HN 0.220 nan 8.270 nan 0.000 0.430 276 R N -0.104 120.447 120.500 0.086 0.000 2.148 276 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 276 R C 2.270 178.667 176.300 0.161 0.000 1.088 276 R CA 0.965 57.130 56.100 0.108 0.000 0.985 276 R CB -0.109 30.250 30.300 0.099 0.000 0.880 276 R HN 0.373 nan 8.270 nan 0.000 0.451 277 I N 0.519 121.189 120.570 0.167 0.000 2.202 277 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 277 I C 2.355 178.634 176.117 0.271 0.000 1.091 277 I CA 1.436 62.871 61.300 0.225 0.000 1.368 277 I CB -0.195 37.864 38.000 0.097 0.000 1.058 277 I HN 0.119 nan 8.210 nan 0.000 0.410 278 R N 0.183 120.781 120.500 0.163 0.000 2.115 278 R HA -0.198 4.142 4.340 -0.000 0.000 0.230 278 R C 2.276 178.653 176.300 0.128 0.000 1.111 278 R CA 1.127 57.309 56.100 0.136 0.000 0.976 278 R CB -0.355 29.994 30.300 0.082 0.000 0.870 278 R HN 0.473 nan 8.270 nan 0.000 0.445 279 Q N 0.927 120.800 119.800 0.122 0.000 2.084 279 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 279 Q C 1.439 177.507 176.000 0.113 0.000 0.978 279 Q CA 1.445 57.309 55.803 0.102 0.000 0.844 279 Q CB 0.032 28.822 28.738 0.086 0.000 0.898 279 Q HN 0.302 nan 8.270 nan 0.000 0.426 280 N N 0.472 119.269 118.700 0.162 0.000 2.205 280 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 280 N C 1.793 177.313 175.510 0.017 0.000 1.015 280 N CA 1.578 54.718 53.050 0.151 0.000 0.862 280 N CB -0.353 38.330 38.487 0.328 0.000 0.986 280 N HN 0.386 nan 8.380 nan 0.000 0.429 281 V N -1.189 118.720 119.914 -0.009 0.000 3.444 281 V HA -0.043 4.077 4.120 -0.000 0.000 0.271 281 V C 1.623 177.743 176.094 0.043 0.000 1.188 281 V CA 0.996 63.248 62.300 -0.079 0.000 1.168 281 V CB -0.740 31.048 31.823 -0.059 0.000 0.810 281 V HN 0.129 nan 8.190 nan 0.000 0.500 282 Q N -0.070 119.768 119.800 0.064 0.000 2.488 282 Q HA 0.032 4.372 4.340 -0.000 0.000 0.211 282 Q C 2.197 178.289 176.000 0.153 0.000 0.967 282 Q CA 1.048 56.932 55.803 0.136 0.000 0.926 282 Q CB 0.140 28.963 28.738 0.141 0.000 0.992 282 Q HN 0.632 nan 8.270 nan 0.000 0.506 283 V N -0.006 119.864 119.914 -0.074 0.000 2.688 283 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 283 V C 0.932 176.720 176.094 -0.511 0.000 1.084 283 V CA 1.568 63.682 62.300 -0.310 0.000 1.103 283 V CB -0.295 31.210 31.823 -0.530 0.000 0.688 283 V HN 0.312 nan 8.190 nan 0.000 0.480 284 F N 0.056 119.969 119.950 -0.062 0.000 2.765 284 F HA 0.269 4.796 4.527 -0.000 0.000 0.302 284 F C 2.038 177.826 175.800 -0.019 0.000 1.111 284 F CA 0.157 58.113 58.000 -0.073 0.000 1.359 284 F CB -0.090 38.890 39.000 -0.033 0.000 1.097 284 F HN 0.271 nan 8.300 nan 0.000 0.577 285 E N -0.043 120.279 120.200 0.204 0.000 2.474 285 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 285 E C -0.139 176.644 176.600 0.304 0.000 1.041 285 E CA 0.238 56.784 56.400 0.244 0.000 0.874 285 E CB 0.269 30.122 29.700 0.254 0.000 0.914 285 E HN 0.384 nan 8.360 nan 0.000 0.498 286 F N -0.792 119.174 119.950 0.027 0.000 2.754 286 F HA 0.559 5.086 4.527 -0.000 0.000 0.320 286 F C -1.451 174.335 175.800 -0.024 0.000 1.156 286 F CA -1.310 56.696 58.000 0.009 0.000 0.950 286 F CB 1.063 40.053 39.000 -0.016 0.000 1.388 286 F HN -0.378 nan 8.300 nan 0.000 0.485 287 Q N 1.026 120.817 119.800 -0.014 0.000 2.416 287 Q HA 0.680 5.020 4.340 -0.000 0.000 0.281 287 Q C -1.753 174.255 176.000 0.014 0.000 1.067 287 Q CA -1.028 54.701 55.803 -0.124 0.000 0.809 287 Q CB 3.457 32.181 28.738 -0.023 0.000 1.418 287 Q HN 0.672 nan 8.270 nan 0.000 0.411 288 L N 1.148 122.358 121.223 -0.021 0.000 2.325 288 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 288 L C 0.558 177.493 176.870 0.108 0.000 1.023 288 L CA -0.776 54.114 54.840 0.083 0.000 0.811 288 L CB 1.629 43.729 42.059 0.069 0.000 1.249 288 L HN 0.762 nan 8.230 nan 0.000 0.431 289 T N -2.288 112.358 114.554 0.152 0.000 2.788 289 T HA 0.086 4.436 4.350 -0.000 0.000 0.287 289 T C 1.288 176.039 174.700 0.085 0.000 1.007 289 T CA -0.150 62.014 62.100 0.106 0.000 1.005 289 T CB 1.217 70.148 68.868 0.105 0.000 1.012 289 T HN 0.723 nan 8.240 nan 0.000 0.530 290 S N 0.035 115.773 115.700 0.063 0.000 2.382 290 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 290 S C 1.697 176.333 174.600 0.060 0.000 1.027 290 S CA 1.119 59.351 58.200 0.054 0.000 0.991 290 S CB -0.757 62.466 63.200 0.038 0.000 0.823 290 S HN 0.805 nan 8.310 nan 0.000 0.469 291 E N 1.339 121.575 120.200 0.059 0.000 2.072 291 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 291 E C 2.273 178.913 176.600 0.067 0.000 0.985 291 E CA 1.343 57.776 56.400 0.055 0.000 0.801 291 E CB -0.158 29.570 29.700 0.046 0.000 0.750 291 E HN 0.729 nan 8.360 nan 0.000 0.452 292 E N 0.228 120.482 120.200 0.090 0.000 2.072 292 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 292 E C 2.116 178.779 176.600 0.104 0.000 0.985 292 E CA 0.828 57.291 56.400 0.106 0.000 0.801 292 E CB -0.007 29.793 29.700 0.166 0.000 0.750 292 E HN 0.186 nan 8.360 nan 0.000 0.452 293 M N 0.970 120.645 119.600 0.125 0.000 2.108 293 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 293 M C 1.986 178.378 176.300 0.153 0.000 1.066 293 M CA 1.629 57.038 55.300 0.181 0.000 1.107 293 M CB -0.696 31.992 32.600 0.147 0.000 1.356 293 M HN 0.001 nan 8.290 nan 0.000 0.406 294 K N -0.134 120.323 120.400 0.095 0.000 2.097 294 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 294 K C 2.072 178.696 176.600 0.041 0.000 1.049 294 K CA 1.348 57.675 56.287 0.067 0.000 0.933 294 K CB -0.251 32.277 32.500 0.047 0.000 0.717 294 K HN 0.299 nan 8.250 nan 0.000 0.442 295 A N 1.395 124.236 122.820 0.034 0.000 1.933 295 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 295 A C 2.064 179.631 177.584 -0.027 0.000 1.175 295 A CA 1.243 53.287 52.037 0.012 0.000 0.628 295 A CB -0.524 18.489 19.000 0.022 0.000 0.814 295 A HN 0.180 nan 8.150 nan 0.000 0.444 296 I N -0.412 120.117 120.570 -0.069 0.000 2.439 296 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 296 I C 1.609 177.579 176.117 -0.245 0.000 1.139 296 I CA 0.986 62.135 61.300 -0.251 0.000 1.438 296 I CB -0.442 37.239 38.000 -0.532 0.000 1.085 296 I HN 0.203 nan 8.210 nan 0.000 0.427 297 D N 1.347 121.711 120.400 -0.059 0.000 2.149 297 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 297 D C 2.207 178.504 176.300 -0.004 0.000 0.990 297 D CA 1.601 55.619 54.000 0.030 0.000 0.839 297 D CB -0.433 40.419 40.800 0.086 0.000 0.948 297 D HN 0.390 nan 8.370 nan 0.000 0.460 298 G N 0.418 109.214 108.800 -0.006 0.000 2.535 298 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 298 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 298 G C 1.591 176.499 174.900 0.013 0.000 1.122 298 G CA 0.063 45.164 45.100 0.002 0.000 0.769 298 G HN 0.278 nan 8.290 nan 0.000 0.549 299 L N -0.036 121.197 121.223 0.016 0.000 2.552 299 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 299 L C 1.032 178.000 176.870 0.162 0.000 1.146 299 L CA -0.458 54.443 54.840 0.101 0.000 0.858 299 L CB -0.469 41.647 42.059 0.095 0.000 0.969 299 L HN 0.070 nan 8.230 nan 0.000 0.451 300 N N 1.272 120.015 118.700 0.072 0.000 2.365 300 N HA -0.095 4.645 4.740 -0.000 0.000 0.265 300 N C 0.879 176.405 175.510 0.026 0.000 1.288 300 N CA 0.621 53.702 53.050 0.052 0.000 0.869 300 N CB 0.476 38.946 38.487 -0.029 0.000 1.071 300 N HN 0.091 nan 8.380 nan 0.000 0.480 301 R N 2.281 122.802 120.500 0.035 0.000 2.335 301 R HA 0.142 4.482 4.340 -0.000 0.000 0.210 301 R C 0.094 176.393 176.300 -0.002 0.000 0.892 301 R CA -0.181 55.889 56.100 -0.050 0.000 1.048 301 R CB 0.060 30.233 30.300 -0.212 0.000 1.067 301 R HN 0.660 nan 8.270 nan 0.000 0.524 302 N N -0.033 118.691 118.700 0.041 0.000 2.741 302 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 302 N C -1.447 174.264 175.510 0.334 0.000 1.112 302 N CA 0.650 53.752 53.050 0.088 0.000 0.750 302 N CB -0.561 37.917 38.487 -0.015 0.000 1.119 302 N HN -0.069 nan 8.380 nan 0.000 0.561 303 V N 0.772 120.846 119.914 0.267 0.000 2.370 303 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 303 V C 0.771 176.775 176.094 -0.150 0.000 1.023 303 V CA -0.676 61.654 62.300 0.051 0.000 0.857 303 V CB 1.608 33.380 31.823 -0.085 0.000 0.985 303 V HN 0.155 nan 8.190 nan 0.000 0.443 304 R N 2.848 123.114 120.500 -0.389 0.000 2.340 304 R HA 0.245 4.585 4.340 -0.000 0.000 0.300 304 R C 0.080 176.202 176.300 -0.297 0.000 1.069 304 R CA -0.218 55.471 56.100 -0.685 0.000 0.984 304 R CB 0.556 30.360 30.300 -0.825 0.000 1.003 304 R HN 0.687 nan 8.270 nan 0.000 0.459 305 Y N 3.262 123.484 120.300 -0.130 0.000 2.243 305 Y HA 0.017 4.567 4.550 -0.000 0.000 0.293 305 Y C 0.662 176.553 175.900 -0.015 0.000 1.124 305 Y CA 0.829 58.903 58.100 -0.042 0.000 1.159 305 Y CB 0.366 38.805 38.460 -0.035 0.000 1.008 305 Y HN 0.372 nan 8.280 nan 0.000 0.527 306 L N 1.096 122.409 121.223 0.151 0.000 2.301 306 L HA 0.221 4.561 4.340 -0.000 0.000 0.278 306 L C 0.976 177.931 176.870 0.142 0.000 1.022 306 L CA -0.161 54.799 54.840 0.200 0.000 0.854 306 L CB 1.131 43.374 42.059 0.306 0.000 1.226 306 L HN 0.116 nan 8.230 nan 0.000 0.429 307 T N -0.718 113.979 114.554 0.238 0.000 3.051 307 T HA 0.133 4.483 4.350 -0.000 0.000 0.255 307 T C 1.030 176.166 174.700 0.726 0.000 1.085 307 T CA -0.168 62.172 62.100 0.400 0.000 1.109 307 T CB -0.015 69.050 68.868 0.328 0.000 0.921 307 T HN 0.423 nan 8.240 nan 0.000 0.488 308 L N 2.384 123.937 121.223 0.551 0.000 3.739 308 L HA -0.229 4.111 4.340 -0.000 0.000 0.442 308 L C 0.598 177.769 176.870 0.502 0.000 1.241 308 L CA 0.493 55.653 54.840 0.532 0.000 0.819 308 L CB -1.955 40.416 42.059 0.520 0.000 1.679 308 L HN 0.487 nan 8.230 nan 0.000 0.889 309 D N -0.029 120.568 120.400 0.328 0.000 2.351 309 D HA -0.178 4.462 4.640 -0.000 0.000 0.216 309 D C 1.796 178.097 176.300 0.001 0.000 0.968 309 D CA 1.298 55.381 54.000 0.139 0.000 0.899 309 D CB -0.142 40.697 40.800 0.065 0.000 0.907 309 D HN 0.802 nan 8.370 nan 0.000 0.514 310 I N -3.208 117.310 120.570 -0.086 0.000 2.700 310 I HA -0.095 4.075 4.170 -0.000 0.000 0.261 310 I C 1.002 177.053 176.117 -0.110 0.000 1.219 310 I CA 0.968 62.138 61.300 -0.217 0.000 1.463 310 I CB -0.584 37.148 38.000 -0.446 0.000 1.092 310 I HN -0.148 nan 8.210 nan 0.000 0.452 311 F N 1.847 121.970 119.950 0.288 0.000 2.664 311 F HA 0.514 5.041 4.527 -0.000 0.000 0.303 311 F C 1.577 177.480 175.800 0.170 0.000 1.092 311 F CA -0.467 57.790 58.000 0.427 0.000 1.305 311 F CB 0.092 39.360 39.000 0.447 0.000 1.054 311 F HN 0.019 nan 8.300 nan 0.000 0.565 312 A N 0.219 122.999 122.820 -0.067 0.000 2.351 312 A HA 0.611 4.931 4.320 -0.000 0.000 0.257 312 A C 1.175 178.569 177.584 -0.316 0.000 1.087 312 A CA 0.719 52.363 52.037 -0.655 0.000 0.798 312 A CB -0.001 18.495 19.000 -0.840 0.000 1.033 312 A HN 0.604 nan 8.150 nan 0.000 0.488 313 G N 1.138 109.756 108.800 -0.303 0.000 2.981 313 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.199 313 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.199 313 G C -2.123 172.636 174.900 -0.235 0.000 1.586 313 G CA -0.108 44.854 45.100 -0.229 0.000 1.162 313 G HN 0.815 nan 8.290 nan 0.000 0.538 314 P HA 0.342 nan 4.420 nan 0.000 0.268 314 P C -1.895 175.324 177.300 -0.135 0.000 1.208 314 P CA -0.762 62.162 63.100 -0.293 0.000 0.777 314 P CB 0.630 32.070 31.700 -0.433 0.000 0.875 315 P HA -0.163 nan 4.420 nan 0.000 0.216 315 P C 0.754 177.993 177.300 -0.102 0.000 1.150 315 P CA 1.350 64.399 63.100 -0.084 0.000 0.843 315 P CB -0.040 31.610 31.700 -0.083 0.000 0.787 316 N N -2.055 116.565 118.700 -0.134 0.000 2.571 316 N HA -0.091 4.649 4.740 -0.000 0.000 0.189 316 N C 0.226 175.583 175.510 -0.255 0.000 1.154 316 N CA 0.142 53.060 53.050 -0.220 0.000 0.907 316 N CB -0.825 37.512 38.487 -0.250 0.000 0.977 316 N HN 0.244 nan 8.380 nan 0.000 0.449 317 Y N 3.887 124.044 120.300 -0.238 0.000 2.729 317 Y HA 0.015 4.565 4.550 -0.000 0.000 0.331 317 Y C -1.183 174.520 175.900 -0.328 0.000 1.208 317 Y CA -1.549 56.416 58.100 -0.224 0.000 1.521 317 Y CB 0.833 39.249 38.460 -0.074 0.000 1.233 317 Y HN 0.088 nan 8.280 nan 0.000 0.539 318 P HA -0.086 nan 4.420 nan 0.000 0.235 318 P C 0.410 177.345 177.300 -0.608 0.000 1.177 318 P CA 1.010 63.593 63.100 -0.861 0.000 0.785 318 P CB 0.130 31.236 31.700 -0.990 0.000 0.885 319 F N -0.079 119.491 119.950 -0.633 0.000 2.692 319 F HA 0.242 4.769 4.527 -0.000 0.000 0.303 319 F C 2.158 177.981 175.800 0.038 0.000 1.114 319 F CA -0.143 57.726 58.000 -0.218 0.000 1.361 319 F CB -0.959 37.954 39.000 -0.145 0.000 1.063 319 F HN -0.119 nan 8.300 nan 0.000 0.550 320 S N -1.108 114.711 115.700 0.198 0.000 2.388 320 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 320 S C 0.566 175.244 174.600 0.130 0.000 1.034 320 S CA 0.297 58.630 58.200 0.221 0.000 0.963 320 S CB -0.092 63.233 63.200 0.208 0.000 0.827 320 S HN 0.190 nan 8.310 nan 0.000 0.481 321 D N 1.372 121.812 120.400 0.067 0.000 2.362 321 D HA 0.036 4.676 4.640 -0.000 0.000 0.238 321 D C 1.226 177.576 176.300 0.083 0.000 1.212 321 D CA -0.017 53.999 54.000 0.027 0.000 0.902 321 D CB 0.305 41.067 40.800 -0.063 0.000 1.180 321 D HN 0.259 nan 8.370 nan 0.000 0.445 322 E N -0.041 120.205 120.200 0.077 0.000 2.085 322 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 322 E C -0.195 176.571 176.600 0.276 0.000 0.994 322 E CA 1.323 57.822 56.400 0.165 0.000 0.801 322 E CB 0.165 29.981 29.700 0.193 0.000 0.743 322 E HN 0.560 nan 8.360 nan 0.000 0.453 323 Y N 0.000 120.304 120.300 0.007 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 323 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758