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 2d51_1_B DATA FIRST_RESID 11 DATA SEQUENCE LPLMEDVQGI RKAQKADGTA TVMAIGTAHP PHIFPQDTYA DVYFRATNSE DATA SEQUENCE HKVELKKKFD HICKKTMIGK RYFNYDEEFL KKYPNITSYD EPSLNDRQDI DATA SEQUENCE CVPGVPALGT EAAVKAIEEW GRPKSEITHL VFCTSCGVDM PSADFQCAKL DATA SEQUENCE LGLHANVNKY CIYMQGXYAG GTVMRYAKDL AENNRGARVL VVCAELTIMG DATA SEQUENCE LRAPNETHLD NAIGISLFGD GAAALIIGSD PIIGVEKPMF EIVCTKQTVI DATA SEQUENCE PNTEDVIHLH LRETGMMFYL SKGSPMTISN NVEACLIDVF KSVGITPPED DATA SEQUENCE WNSLFWIPHP GGRAILDQVE AKLKLRPEKF RAARTVLWDY GNMVSASVGY DATA SEQUENCE ILDEMRRKSA AKGLETYGEG LEWGVLLGFG PGITVETILL HSLPL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.871 176.870 0.002 0.000 1.165 11 L CA 0.000 54.841 54.840 0.002 0.000 0.813 11 L CB 0.000 42.060 42.059 0.002 0.000 0.961 12 P HA 0.409 nan 4.420 nan 0.000 0.272 12 P C -0.559 176.743 177.300 0.003 0.000 1.230 12 P CA -0.495 62.606 63.100 0.003 0.000 0.788 12 P CB 1.022 32.724 31.700 0.003 0.000 0.949 13 L N 0.908 122.133 121.223 0.003 0.000 2.479 13 L HA 0.222 4.558 4.340 -0.006 0.000 0.248 13 L C 2.332 179.203 176.870 0.003 0.000 1.205 13 L CA -0.650 54.192 54.840 0.003 0.000 0.817 13 L CB -0.002 42.059 42.059 0.002 0.000 1.162 13 L HN 0.475 nan 8.230 nan 0.000 0.486 14 M N -0.022 119.580 119.600 0.003 0.000 2.202 14 M HA -0.186 4.291 4.480 -0.006 0.000 0.262 14 M C 1.465 177.767 176.300 0.003 0.000 1.063 14 M CA 1.812 57.114 55.300 0.003 0.000 1.097 14 M CB 0.061 32.663 32.600 0.003 0.000 1.382 14 M HN 0.601 nan 8.290 nan 0.000 0.413 15 E N 0.330 120.531 120.200 0.003 0.000 2.427 15 E HA -0.104 4.243 4.350 -0.006 0.000 0.196 15 E C 1.088 177.690 176.600 0.004 0.000 1.028 15 E CA 0.815 57.217 56.400 0.003 0.000 0.864 15 E CB -0.061 29.641 29.700 0.003 0.000 0.813 15 E HN 0.546 nan 8.360 nan 0.000 0.514 16 D N -0.568 119.834 120.400 0.004 0.000 2.354 16 D HA -0.004 4.633 4.640 -0.006 0.000 0.209 16 D C 1.574 177.877 176.300 0.005 0.000 1.015 16 D CA 0.210 54.212 54.000 0.004 0.000 0.867 16 D CB 0.475 41.277 40.800 0.004 0.000 0.933 16 D HN 0.054 nan 8.370 nan 0.000 0.520 17 V N 1.194 121.111 119.914 0.005 0.000 2.407 17 V HA -0.257 3.860 4.120 -0.006 0.000 0.248 17 V C 2.529 178.627 176.094 0.006 0.000 1.055 17 V CA 1.528 63.831 62.300 0.006 0.000 1.049 17 V CB -0.359 31.467 31.823 0.005 0.000 0.662 17 V HN 0.100 nan 8.190 nan 0.000 0.455 18 Q N 0.936 120.739 119.800 0.005 0.000 2.172 18 Q HA -0.039 4.298 4.340 -0.006 0.000 0.200 18 Q C 2.149 178.153 176.000 0.006 0.000 0.964 18 Q CA 1.853 57.659 55.803 0.005 0.000 0.855 18 Q CB -0.773 27.968 28.738 0.005 0.000 0.918 18 Q HN 0.550 nan 8.270 nan 0.000 0.444 19 G N 0.250 109.054 108.800 0.006 0.000 2.408 19 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.217 19 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.217 19 G C 1.415 176.319 174.900 0.007 0.000 1.150 19 G CA 0.782 45.886 45.100 0.006 0.000 0.776 19 G HN 0.414 nan 8.290 nan 0.000 0.542 20 I N -0.053 120.522 120.570 0.008 0.000 2.252 20 I HA -0.094 4.072 4.170 -0.006 0.000 0.245 20 I C 2.812 178.936 176.117 0.011 0.000 1.102 20 I CA 0.966 62.272 61.300 0.009 0.000 1.385 20 I CB -0.084 37.922 38.000 0.009 0.000 1.064 20 I HN 0.070 nan 8.210 nan 0.000 0.414 21 R N 1.546 122.052 120.500 0.010 0.000 2.081 21 R HA -0.184 4.152 4.340 -0.006 0.000 0.235 21 R C 2.203 178.509 176.300 0.010 0.000 1.131 21 R CA 1.644 57.750 56.100 0.011 0.000 0.960 21 R CB -0.338 29.967 30.300 0.009 0.000 0.856 21 R HN 0.178 nan 8.270 nan 0.000 0.436 22 K N -0.681 119.724 120.400 0.009 0.000 2.057 22 K HA -0.083 4.234 4.320 -0.006 0.000 0.207 22 K C 1.738 178.344 176.600 0.010 0.000 1.049 22 K CA 1.496 57.787 56.287 0.008 0.000 0.931 22 K CB -0.182 32.322 32.500 0.007 0.000 0.714 22 K HN 0.262 nan 8.250 nan 0.000 0.440 23 A N 0.605 123.431 122.820 0.011 0.000 2.016 23 A HA -0.135 4.182 4.320 -0.006 0.000 0.217 23 A C 1.963 179.556 177.584 0.016 0.000 1.162 23 A CA 1.087 53.132 52.037 0.012 0.000 0.662 23 A CB -0.306 18.700 19.000 0.011 0.000 0.812 23 A HN 0.492 nan 8.150 nan 0.000 0.450 24 Q N 0.414 120.224 119.800 0.017 0.000 2.212 24 Q HA -0.063 4.274 4.340 -0.006 0.000 0.199 24 Q C 0.614 176.628 176.000 0.023 0.000 0.950 24 Q CA 0.769 56.587 55.803 0.023 0.000 0.863 24 Q CB -0.074 28.679 28.738 0.025 0.000 0.944 24 Q HN 0.752 nan 8.270 nan 0.000 0.465 25 K N -0.140 120.270 120.400 0.016 0.000 2.202 25 K HA 0.495 4.811 4.320 -0.006 0.000 0.264 25 K C -0.710 175.895 176.600 0.009 0.000 1.010 25 K CA -0.150 56.143 56.287 0.010 0.000 0.940 25 K CB 1.186 33.689 32.500 0.005 0.000 0.983 25 K HN 0.007 nan 8.250 nan 0.000 0.475 26 A N 1.931 124.753 122.820 0.003 0.000 2.271 26 A HA 0.142 4.458 4.320 -0.006 0.000 0.288 26 A C 0.074 177.658 177.584 0.001 0.000 1.094 26 A CA -0.630 51.408 52.037 0.003 0.000 0.828 26 A CB 0.394 19.392 19.000 -0.005 0.000 1.091 26 A HN 0.930 nan 8.150 nan 0.000 0.493 27 D N 0.659 121.061 120.400 0.004 0.000 2.214 27 D HA 0.096 4.733 4.640 -0.006 0.000 0.217 27 D C 1.302 177.603 176.300 0.002 0.000 0.973 27 D CA 1.650 55.652 54.000 0.004 0.000 0.880 27 D CB -0.388 40.416 40.800 0.006 0.000 1.031 27 D HN 0.629 nan 8.370 nan 0.000 0.468 28 G N -0.012 108.789 108.800 0.002 0.000 2.532 28 G HA2 0.371 4.328 3.960 -0.006 0.000 0.291 28 G HA3 0.371 4.328 3.960 -0.006 0.000 0.291 28 G C -0.309 174.589 174.900 -0.003 0.000 1.349 28 G CA -0.285 44.816 45.100 0.001 0.000 1.038 28 G HN -0.048 nan 8.290 nan 0.000 0.518 29 T N 0.677 115.231 114.554 -0.000 0.000 2.907 29 T HA 0.478 4.825 4.350 -0.006 0.000 0.298 29 T C 0.726 175.422 174.700 -0.007 0.000 1.017 29 T CA 0.194 62.293 62.100 -0.001 0.000 1.118 29 T CB 1.197 70.071 68.868 0.011 0.000 0.948 29 T HN 0.801 nan 8.240 nan 0.000 0.531 30 A N 3.476 126.285 122.820 -0.018 0.000 2.548 30 A HA 0.450 4.766 4.320 -0.006 0.000 0.247 30 A C 0.585 178.158 177.584 -0.019 0.000 1.067 30 A CA -0.073 51.944 52.037 -0.033 0.000 0.757 30 A CB -0.217 18.753 19.000 -0.050 0.000 0.996 30 A HN 0.774 nan 8.150 nan 0.000 0.504 31 T N 2.291 116.829 114.554 -0.028 0.000 2.861 31 T HA 0.430 4.777 4.350 -0.006 0.000 0.287 31 T C -0.287 174.388 174.700 -0.040 0.000 1.003 31 T CA -0.519 61.569 62.100 -0.019 0.000 0.977 31 T CB 1.494 70.349 68.868 -0.022 0.000 0.996 31 T HN 0.428 nan 8.240 nan 0.000 0.448 32 V N 4.542 124.450 119.914 -0.009 0.000 2.470 32 V HA 0.188 4.304 4.120 -0.006 0.000 0.276 32 V C 0.745 176.795 176.094 -0.073 0.000 1.040 32 V CA 0.310 62.594 62.300 -0.027 0.000 1.008 32 V CB 0.422 32.293 31.823 0.080 0.000 0.990 32 V HN 0.954 nan 8.190 nan 0.000 0.477 33 M N 3.667 123.202 119.600 -0.109 0.000 2.306 33 M HA 0.512 4.989 4.480 -0.006 0.000 0.292 33 M C 0.249 176.509 176.300 -0.066 0.000 1.018 33 M CA 0.237 55.484 55.300 -0.088 0.000 1.007 33 M CB 1.057 33.651 32.600 -0.010 0.000 1.510 33 M HN 0.689 nan 8.290 nan 0.000 0.537 34 A N 1.262 124.019 122.820 -0.105 0.000 2.582 34 A HA 0.789 5.105 4.320 -0.006 0.000 0.297 34 A C -1.578 175.942 177.584 -0.106 0.000 1.059 34 A CA -0.567 51.425 52.037 -0.075 0.000 0.705 34 A CB 1.356 20.340 19.000 -0.026 0.000 1.279 34 A HN 0.241 nan 8.150 nan 0.000 0.404 35 I N 1.252 121.766 120.570 -0.092 0.000 2.534 35 I HA 0.639 4.806 4.170 -0.006 0.000 0.288 35 I C 0.377 176.411 176.117 -0.138 0.000 1.077 35 I CA -0.503 60.722 61.300 -0.124 0.000 1.051 35 I CB 2.631 40.560 38.000 -0.118 0.000 1.234 35 I HN 0.857 nan 8.210 nan 0.000 0.425 36 G N 2.794 111.490 108.800 -0.173 0.000 2.591 36 G HA2 0.769 4.726 3.960 -0.006 0.000 0.306 36 G HA3 0.769 4.726 3.960 -0.006 0.000 0.306 36 G C -0.893 173.836 174.900 -0.284 0.000 1.334 36 G CA -0.521 44.465 45.100 -0.190 0.000 0.981 36 G HN 0.559 nan 8.290 nan 0.000 0.491 37 T N -1.886 112.455 114.554 -0.356 0.000 2.906 37 T HA 0.882 5.229 4.350 -0.006 0.000 0.295 37 T C -0.402 174.080 174.700 -0.363 0.000 1.075 37 T CA -0.438 61.345 62.100 -0.529 0.000 1.005 37 T CB 2.165 70.361 68.868 -1.121 0.000 1.136 37 T HN 1.855 nan 8.240 nan 0.000 0.498 38 A N 1.597 124.257 122.820 -0.266 0.000 2.594 38 A HA 0.893 5.210 4.320 -0.006 0.000 0.295 38 A C -1.281 176.249 177.584 -0.089 0.000 1.071 38 A CA -1.036 50.864 52.037 -0.228 0.000 0.685 38 A CB 1.136 20.030 19.000 -0.177 0.000 1.285 38 A HN 1.609 nan 8.150 nan 0.000 0.405 39 H N -1.222 117.782 119.070 -0.111 0.000 3.012 39 H HA 0.792 5.344 4.556 -0.006 0.000 0.367 39 H C -3.381 171.867 175.328 -0.133 0.000 1.211 39 H CA -2.050 53.913 56.048 -0.142 0.000 1.139 39 H CB 0.295 29.884 29.762 -0.287 0.000 1.838 39 H HN 0.401 nan 8.280 nan 0.000 0.550 40 P HA 0.097 nan 4.420 nan 0.000 0.272 40 P C -1.800 175.604 177.300 0.175 0.000 1.240 40 P CA -1.417 61.738 63.100 0.091 0.000 0.791 40 P CB 0.702 32.458 31.700 0.093 0.000 0.978 41 P HA -0.114 nan 4.420 nan 0.000 0.225 41 P C -0.145 177.167 177.300 0.020 0.000 1.156 41 P CA 1.236 64.329 63.100 -0.012 0.000 0.787 41 P CB 0.096 31.680 31.700 -0.193 0.000 0.802 42 H N 1.288 120.521 119.070 0.272 0.000 3.015 42 H HA 0.230 4.783 4.556 -0.005 0.000 0.268 42 H C 0.682 176.226 175.328 0.360 0.000 1.113 42 H CA -0.271 55.956 56.048 0.298 0.000 1.479 42 H CB 0.104 30.077 29.762 0.351 0.000 1.493 42 H HN 0.154 nan 8.280 nan 0.000 0.486 43 I N 4.074 124.809 120.570 0.275 0.000 2.416 43 I HA 0.094 4.261 4.170 -0.006 0.000 0.288 43 I C 0.004 176.195 176.117 0.124 0.000 1.051 43 I CA 0.130 61.441 61.300 0.019 0.000 1.375 43 I CB 0.239 38.189 38.000 -0.083 0.000 1.407 43 I HN 0.304 nan 8.210 nan 0.000 0.516 44 F N 7.223 127.121 119.950 -0.087 0.000 2.430 44 F HA 0.390 4.914 4.527 -0.006 0.000 0.362 44 F C -2.211 173.582 175.800 -0.013 0.000 1.103 44 F CA -2.219 55.839 58.000 0.098 0.000 1.045 44 F CB 1.353 40.597 39.000 0.408 0.000 1.276 44 F HN 0.228 nan 8.300 nan 0.000 0.444 45 P HA 0.043 nan 4.420 nan 0.000 0.271 45 P C 0.233 177.561 177.300 0.046 0.000 1.216 45 P CA -0.065 63.017 63.100 -0.030 0.000 0.776 45 P CB 1.031 32.710 31.700 -0.035 0.000 0.881 46 Q N 1.700 121.441 119.800 -0.098 0.000 2.230 46 Q HA -0.159 4.177 4.340 -0.006 0.000 0.202 46 Q C 1.105 177.115 176.000 0.016 0.000 0.963 46 Q CA 1.745 57.503 55.803 -0.075 0.000 0.866 46 Q CB -0.491 28.086 28.738 -0.267 0.000 0.931 46 Q HN 0.367 nan 8.270 nan 0.000 0.452 47 D N -0.868 119.530 120.400 -0.002 0.000 2.144 47 D HA -0.120 4.516 4.640 -0.006 0.000 0.199 47 D C 1.390 177.731 176.300 0.069 0.000 0.984 47 D CA 1.891 55.908 54.000 0.028 0.000 0.834 47 D CB -0.135 40.679 40.800 0.023 0.000 0.955 47 D HN 0.500 nan 8.370 nan 0.000 0.465 48 T N -2.899 111.712 114.554 0.095 0.000 3.069 48 T HA -0.004 4.343 4.350 -0.006 0.000 0.252 48 T C 1.736 176.544 174.700 0.181 0.000 1.053 48 T CA -0.371 61.792 62.100 0.105 0.000 0.964 48 T CB -0.311 68.591 68.868 0.058 0.000 1.005 48 T HN -0.017 nan 8.240 nan 0.000 0.532 49 Y N 2.558 122.944 120.300 0.144 0.000 2.165 49 Y HA 0.010 4.556 4.550 -0.006 0.000 0.286 49 Y C 2.674 178.831 175.900 0.428 0.000 1.155 49 Y CA 1.241 59.502 58.100 0.268 0.000 1.164 49 Y CB -0.714 37.873 38.460 0.212 0.000 0.978 49 Y HN 0.365 nan 8.280 nan 0.000 0.513 50 A N -0.223 122.860 122.820 0.438 0.000 1.902 50 A HA -0.202 4.114 4.320 -0.006 0.000 0.217 50 A C 1.915 179.692 177.584 0.322 0.000 1.181 50 A CA 2.082 54.443 52.037 0.541 0.000 0.623 50 A CB -0.779 18.428 19.000 0.346 0.000 0.818 50 A HN 0.475 nan 8.150 nan 0.000 0.443 51 D N -0.482 120.019 120.400 0.168 0.000 2.097 51 D HA -0.078 4.558 4.640 -0.006 0.000 0.197 51 D C 2.064 178.419 176.300 0.092 0.000 0.984 51 D CA 1.403 55.462 54.000 0.098 0.000 0.826 51 D CB -0.352 40.482 40.800 0.056 0.000 0.973 51 D HN 0.208 nan 8.370 nan 0.000 0.460 52 V N 0.263 120.214 119.914 0.062 0.000 2.358 52 V HA -0.238 3.879 4.120 -0.006 0.000 0.246 52 V C 2.152 178.258 176.094 0.020 0.000 1.047 52 V CA 1.425 63.739 62.300 0.023 0.000 1.035 52 V CB -0.704 31.123 31.823 0.007 0.000 0.658 52 V HN 0.256 nan 8.190 nan 0.000 0.452 53 Y N -0.122 120.052 120.300 -0.209 0.000 2.163 53 Y HA -0.240 4.306 4.550 -0.007 0.000 0.288 53 Y C 2.222 178.007 175.900 -0.192 0.000 1.136 53 Y CA 1.793 59.722 58.100 -0.284 0.000 1.147 53 Y CB -0.234 37.954 38.460 -0.453 0.000 0.987 53 Y HN 0.205 nan 8.280 nan 0.000 0.509 54 F N 0.444 120.179 119.950 -0.358 0.000 2.365 54 F HA -0.054 4.471 4.527 -0.004 0.000 0.300 54 F C 2.614 178.262 175.800 -0.254 0.000 1.090 54 F CA 1.411 59.172 58.000 -0.400 0.000 1.408 54 F CB -0.364 38.496 39.000 -0.234 0.000 1.060 54 F HN 0.007 nan 8.300 nan 0.000 0.534 55 R N 0.048 120.541 120.500 -0.012 0.000 2.066 55 R HA 0.008 4.345 4.340 -0.006 0.000 0.224 55 R C 2.335 178.599 176.300 -0.060 0.000 1.122 55 R CA 1.037 57.128 56.100 -0.015 0.000 0.974 55 R CB -0.371 29.936 30.300 0.011 0.000 0.871 55 R HN 0.182 nan 8.270 nan 0.000 0.435 56 A N 0.187 122.961 122.820 -0.077 0.000 2.015 56 A HA -0.104 4.212 4.320 -0.006 0.000 0.219 56 A C 1.820 179.321 177.584 -0.138 0.000 1.163 56 A CA 1.775 53.771 52.037 -0.067 0.000 0.646 56 A CB -0.442 18.555 19.000 -0.004 0.000 0.806 56 A HN 0.569 nan 8.150 nan 0.000 0.448 57 T N -3.755 110.634 114.554 -0.274 0.000 3.105 57 T HA 0.193 4.540 4.350 -0.006 0.000 0.253 57 T C 0.297 174.853 174.700 -0.239 0.000 1.047 57 T CA 0.284 62.190 62.100 -0.324 0.000 0.944 57 T CB -0.833 67.667 68.868 -0.613 0.000 1.016 57 T HN 0.535 nan 8.240 nan 0.000 0.544 58 N N 0.793 119.402 118.700 -0.151 0.000 2.716 58 N HA -0.153 4.584 4.740 -0.006 0.000 0.250 58 N C -0.058 175.446 175.510 -0.009 0.000 1.033 58 N CA 0.773 53.794 53.050 -0.049 0.000 0.727 58 N CB -1.468 37.009 38.487 -0.016 0.000 0.950 58 N HN 0.390 nan 8.380 nan 0.000 0.541 59 S N -0.752 114.866 115.700 -0.137 0.000 2.651 59 S HA 0.110 4.577 4.470 -0.006 0.000 0.246 59 S C 0.966 175.527 174.600 -0.065 0.000 1.039 59 S CA -0.563 57.489 58.200 -0.247 0.000 1.013 59 S CB 0.446 63.337 63.200 -0.514 0.000 0.861 59 S HN 0.334 nan 8.310 nan 0.000 0.485 60 E N 1.481 121.720 120.200 0.064 0.000 2.268 60 E HA -0.168 4.178 4.350 -0.006 0.000 0.195 60 E C 1.718 178.358 176.600 0.066 0.000 0.995 60 E CA 0.941 57.400 56.400 0.098 0.000 0.836 60 E CB -0.103 29.652 29.700 0.092 0.000 0.763 60 E HN 0.720 nan 8.360 nan 0.000 0.491 61 H N 0.416 119.513 119.070 0.045 0.000 2.529 61 H HA 0.091 4.643 4.556 -0.007 0.000 0.277 61 H C 0.352 175.701 175.328 0.035 0.000 0.999 61 H CA 0.493 56.557 56.048 0.026 0.000 1.256 61 H CB -0.140 29.629 29.762 0.011 0.000 1.402 61 H HN -0.109 nan 8.280 nan 0.000 0.566 62 K N 1.991 122.242 120.400 -0.248 0.000 2.222 62 K HA 0.197 4.514 4.320 -0.006 0.000 0.243 62 K C 0.876 177.449 176.600 -0.045 0.000 1.160 62 K CA -0.260 55.962 56.287 -0.108 0.000 1.090 62 K CB 1.233 33.665 32.500 -0.114 0.000 1.694 62 K HN -0.024 nan 8.250 nan 0.000 0.361 63 V N 0.815 120.702 119.914 -0.045 0.000 2.358 63 V HA -0.206 3.911 4.120 -0.006 0.000 0.246 63 V C 1.771 177.820 176.094 -0.075 0.000 1.047 63 V CA 1.574 63.831 62.300 -0.072 0.000 1.035 63 V CB -0.227 31.574 31.823 -0.036 0.000 0.658 63 V HN 0.551 nan 8.190 nan 0.000 0.452 64 E N -0.196 119.983 120.200 -0.034 0.000 2.274 64 E HA -0.086 4.260 4.350 -0.006 0.000 0.194 64 E C 1.737 178.336 176.600 -0.002 0.000 0.996 64 E CA 0.463 56.852 56.400 -0.019 0.000 0.840 64 E CB -0.126 29.573 29.700 -0.003 0.000 0.772 64 E HN 0.439 nan 8.360 nan 0.000 0.491 65 L N 0.006 121.239 121.223 0.015 0.000 2.446 65 L HA 0.124 4.461 4.340 -0.006 0.000 0.219 65 L C 1.764 178.670 176.870 0.060 0.000 1.116 65 L CA 1.236 56.135 54.840 0.098 0.000 0.844 65 L CB -0.002 42.156 42.059 0.165 0.000 0.970 65 L HN -0.092 nan 8.230 nan 0.000 0.457 66 K N 0.130 120.382 120.400 -0.246 0.000 2.076 66 K HA -0.150 4.166 4.320 -0.006 0.000 0.204 66 K C 1.986 178.450 176.600 -0.228 0.000 1.051 66 K CA 1.276 57.156 56.287 -0.679 0.000 0.949 66 K CB 0.102 32.092 32.500 -0.850 0.000 0.726 66 K HN 0.417 nan 8.250 nan 0.000 0.443 67 K N 0.311 120.644 120.400 -0.110 0.000 2.288 67 K HA -0.116 4.200 4.320 -0.006 0.000 0.201 67 K C 1.936 178.558 176.600 0.038 0.000 1.048 67 K CA 1.081 57.349 56.287 -0.032 0.000 0.956 67 K CB 0.073 32.549 32.500 -0.040 0.000 0.746 67 K HN -0.032 nan 8.250 nan 0.000 0.461 68 K N 0.573 121.016 120.400 0.071 0.000 2.076 68 K HA -0.074 4.242 4.320 -0.006 0.000 0.204 68 K C 1.811 178.540 176.600 0.214 0.000 1.051 68 K CA 0.795 57.158 56.287 0.128 0.000 0.949 68 K CB -0.119 32.459 32.500 0.130 0.000 0.726 68 K HN 0.222 nan 8.250 nan 0.000 0.443 69 F N 1.703 121.717 119.950 0.107 0.000 2.206 69 F HA -0.136 4.389 4.527 -0.004 0.000 0.298 69 F C 1.782 177.660 175.800 0.130 0.000 1.090 69 F CA 1.570 59.673 58.000 0.171 0.000 1.323 69 F CB -0.039 39.175 39.000 0.357 0.000 1.028 69 F HN 0.131 nan 8.300 nan 0.000 0.492 70 D N -0.935 119.517 120.400 0.086 0.000 2.144 70 D HA -0.246 4.390 4.640 -0.006 0.000 0.200 70 D C 2.266 178.552 176.300 -0.022 0.000 0.978 70 D CA 1.358 55.359 54.000 0.002 0.000 0.833 70 D CB -0.413 40.410 40.800 0.037 0.000 0.961 70 D HN 0.432 nan 8.370 nan 0.000 0.470 71 H N -0.160 118.873 119.070 -0.063 0.000 2.389 71 H HA -0.047 4.506 4.556 -0.006 0.000 0.299 71 H C 2.166 177.440 175.328 -0.089 0.000 1.081 71 H CA 1.091 57.106 56.048 -0.055 0.000 1.345 71 H CB 0.069 29.817 29.762 -0.023 0.000 1.393 71 H HN 0.227 nan 8.280 nan 0.000 0.520 72 I N -0.120 120.377 120.570 -0.121 0.000 2.252 72 I HA -0.294 3.873 4.170 -0.006 0.000 0.245 72 I C 2.838 178.776 176.117 -0.299 0.000 1.102 72 I CA 0.754 61.931 61.300 -0.205 0.000 1.385 72 I CB -0.303 37.603 38.000 -0.157 0.000 1.064 72 I HN 0.305 nan 8.210 nan 0.000 0.414 73 C N 0.795 119.860 119.300 -0.392 0.000 2.425 73 C HA -0.136 4.320 4.460 -0.006 0.000 0.277 73 C C 2.702 177.560 174.990 -0.221 0.000 1.280 73 C CA 0.806 59.610 59.018 -0.356 0.000 1.744 73 C CB -0.930 26.587 27.740 -0.372 0.000 1.989 73 C HN 0.404 nan 8.230 nan 0.000 0.491 74 K N 0.928 121.218 120.400 -0.182 0.000 2.283 74 K HA -0.115 4.202 4.320 -0.006 0.000 0.202 74 K C 1.686 178.211 176.600 -0.125 0.000 1.048 74 K CA 1.030 57.242 56.287 -0.124 0.000 0.948 74 K CB -0.041 32.398 32.500 -0.100 0.000 0.742 74 K HN 0.665 nan 8.250 nan 0.000 0.458 75 K N -0.140 120.149 120.400 -0.185 0.000 2.399 75 K HA 0.081 4.397 4.320 -0.006 0.000 0.204 75 K C 1.023 177.555 176.600 -0.113 0.000 1.023 75 K CA 0.354 56.553 56.287 -0.148 0.000 1.127 75 K CB 0.573 32.948 32.500 -0.208 0.000 0.856 75 K HN -0.083 nan 8.250 nan 0.000 0.514 76 T N -1.600 112.877 114.554 -0.128 0.000 3.023 76 T HA 0.016 4.362 4.350 -0.006 0.000 0.266 76 T C 1.121 175.782 174.700 -0.064 0.000 1.093 76 T CA -0.008 62.014 62.100 -0.130 0.000 1.129 76 T CB -0.314 68.431 68.868 -0.204 0.000 0.899 76 T HN 0.222 nan 8.240 nan 0.000 0.491 77 M N 0.100 119.712 119.600 0.019 0.000 2.653 77 M HA -0.095 4.382 4.480 -0.006 0.000 0.203 77 M C -0.647 175.765 176.300 0.187 0.000 0.502 77 M CA 0.347 55.767 55.300 0.200 0.000 0.601 77 M CB -2.296 30.394 32.600 0.150 0.000 2.228 77 M HN 0.496 nan 8.290 nan 0.000 0.711 78 I N -0.982 119.501 120.570 -0.144 0.000 2.378 78 I HA 0.453 4.620 4.170 -0.006 0.000 0.291 78 I C 1.411 176.962 176.117 -0.943 0.000 0.992 78 I CA 0.010 61.047 61.300 -0.439 0.000 1.154 78 I CB 1.906 39.683 38.000 -0.370 0.000 1.315 78 I HN 0.286 nan 8.210 nan 0.000 0.448 79 G N 5.643 113.444 108.800 -1.666 0.000 2.576 79 G HA2 0.125 4.082 3.960 -0.006 0.000 0.210 79 G HA3 0.125 4.082 3.960 -0.006 0.000 0.210 79 G C 0.262 174.637 174.900 -0.874 0.000 1.143 79 G CA 0.215 44.206 45.100 -1.849 0.000 0.819 79 G HN 0.616 nan 8.290 nan 0.000 0.534 80 K N -1.165 118.782 120.400 -0.754 0.000 2.575 80 K HA 0.734 5.051 4.320 -0.006 0.000 0.279 80 K C -1.492 174.775 176.600 -0.554 0.000 0.969 80 K CA -1.036 54.927 56.287 -0.540 0.000 0.868 80 K CB 1.763 33.945 32.500 -0.530 0.000 1.457 80 K HN 0.001 nan 8.250 nan 0.000 0.426 81 R N 0.668 120.847 120.500 -0.536 0.000 2.740 81 R HA 0.404 4.740 4.340 -0.006 0.000 0.273 81 R C -1.546 174.280 176.300 -0.790 0.000 0.998 81 R CA -0.913 54.820 56.100 -0.611 0.000 0.900 81 R CB 1.761 31.715 30.300 -0.577 0.000 1.223 81 R HN 0.555 nan 8.270 nan 0.000 0.466 82 Y N 0.996 120.908 120.300 -0.647 0.000 2.377 82 Y HA 0.530 5.077 4.550 -0.006 0.000 0.339 82 Y C -0.486 174.911 175.900 -0.838 0.000 1.011 82 Y CA -0.488 57.328 58.100 -0.473 0.000 1.093 82 Y CB 1.263 39.547 38.460 -0.294 0.000 1.201 82 Y HN 0.339 nan 8.280 nan 0.000 0.455 83 F N 0.922 120.835 119.950 -0.060 0.000 2.603 83 F HA 0.283 4.807 4.527 -0.005 0.000 0.317 83 F C 0.726 176.433 175.800 -0.155 0.000 1.066 83 F CA -1.444 56.335 58.000 -0.369 0.000 0.941 83 F CB 1.385 39.649 39.000 -1.226 0.000 1.291 83 F HN 0.521 nan 8.300 nan 0.000 0.472 84 N N 0.787 119.510 118.700 0.038 0.000 2.449 84 N HA -0.044 4.693 4.740 -0.006 0.000 0.191 84 N C -0.848 174.645 175.510 -0.028 0.000 1.161 84 N CA 0.314 53.412 53.050 0.080 0.000 0.863 84 N CB -0.480 38.033 38.487 0.043 0.000 0.980 84 N HN 0.655 nan 8.380 nan 0.000 0.458 85 Y N -1.403 118.893 120.300 -0.006 0.000 2.581 85 Y HA 0.672 5.220 4.550 -0.003 0.000 0.345 85 Y C -0.878 174.964 175.900 -0.097 0.000 1.036 85 Y CA -1.547 56.412 58.100 -0.235 0.000 1.042 85 Y CB 1.020 39.444 38.460 -0.060 0.000 1.289 85 Y HN -0.108 nan 8.280 nan 0.000 0.471 86 D N -0.484 119.937 120.400 0.035 0.000 2.689 86 D HA 0.245 4.881 4.640 -0.006 0.000 0.255 86 D C 0.190 176.684 176.300 0.324 0.000 1.113 86 D CA -0.795 53.264 54.000 0.099 0.000 1.115 86 D CB 0.788 41.435 40.800 -0.254 0.000 1.334 86 D HN 0.723 nan 8.370 nan 0.000 0.621 87 E N -0.600 119.720 120.200 0.200 0.000 2.150 87 E HA -0.175 4.171 4.350 -0.006 0.000 0.193 87 E C 1.413 178.097 176.600 0.141 0.000 0.985 87 E CA 0.820 57.322 56.400 0.169 0.000 0.814 87 E CB 0.146 29.893 29.700 0.078 0.000 0.752 87 E HN 0.580 nan 8.360 nan 0.000 0.466 88 E N 0.092 120.373 120.200 0.134 0.000 2.107 88 E HA -0.166 4.181 4.350 -0.006 0.000 0.191 88 E C 1.710 178.407 176.600 0.161 0.000 0.982 88 E CA 0.478 56.949 56.400 0.118 0.000 0.809 88 E CB -0.018 29.747 29.700 0.108 0.000 0.756 88 E HN 0.179 nan 8.360 nan 0.000 0.459 89 F N 0.998 120.999 119.950 0.084 0.000 2.186 89 F HA -0.096 4.428 4.527 -0.005 0.000 0.299 89 F C 1.873 177.767 175.800 0.158 0.000 1.090 89 F CA 1.067 59.148 58.000 0.136 0.000 1.307 89 F CB 0.057 39.169 39.000 0.186 0.000 1.019 89 F HN -0.007 nan 8.300 nan 0.000 0.489 90 L N -0.053 121.350 121.223 0.300 0.000 2.275 90 L HA -0.198 4.138 4.340 -0.006 0.000 0.215 90 L C 2.101 179.002 176.870 0.052 0.000 1.119 90 L CA 1.153 56.083 54.840 0.150 0.000 0.790 90 L CB -0.586 41.512 42.059 0.065 0.000 0.919 90 L HN 0.089 nan 8.230 nan 0.000 0.443 91 K N 0.142 120.550 120.400 0.013 0.000 2.365 91 K HA -0.106 4.211 4.320 -0.006 0.000 0.199 91 K C 1.807 178.331 176.600 -0.128 0.000 1.045 91 K CA 0.749 57.010 56.287 -0.043 0.000 0.962 91 K CB 0.085 32.567 32.500 -0.030 0.000 0.759 91 K HN 0.311 nan 8.250 nan 0.000 0.469 92 K N -0.133 120.125 120.400 -0.237 0.000 2.365 92 K HA -0.033 4.284 4.320 -0.006 0.000 0.197 92 K C -0.183 176.010 176.600 -0.678 0.000 1.042 92 K CA 0.701 56.689 56.287 -0.499 0.000 0.987 92 K CB 0.298 32.347 32.500 -0.752 0.000 0.779 92 K HN 0.106 nan 8.250 nan 0.000 0.484 93 Y N 0.837 121.042 120.300 -0.159 0.000 2.748 93 Y HA 0.184 4.729 4.550 -0.009 0.000 0.359 93 Y C -1.895 173.948 175.900 -0.095 0.000 1.030 93 Y CA -2.366 55.660 58.100 -0.123 0.000 1.169 93 Y CB 1.024 39.407 38.460 -0.128 0.000 1.127 93 Y HN -0.030 nan 8.280 nan 0.000 0.644 94 P HA -0.130 nan 4.420 nan 0.000 0.226 94 P C 0.660 177.960 177.300 0.001 0.000 1.153 94 P CA 1.243 64.338 63.100 -0.008 0.000 0.777 94 P CB 0.474 32.156 31.700 -0.030 0.000 0.794 95 N N 0.610 119.323 118.700 0.021 0.000 2.354 95 N HA -0.068 4.669 4.740 -0.006 0.000 0.179 95 N C 1.810 177.320 175.510 -0.001 0.000 1.021 95 N CA 0.714 53.771 53.050 0.011 0.000 0.887 95 N CB -1.164 37.334 38.487 0.018 0.000 0.974 95 N HN 0.236 nan 8.380 nan 0.000 0.437 96 I N 1.380 121.953 120.570 0.006 0.000 2.406 96 I HA -0.141 4.025 4.170 -0.006 0.000 0.249 96 I C 1.851 177.938 176.117 -0.050 0.000 1.122 96 I CA 1.477 62.754 61.300 -0.038 0.000 1.431 96 I CB -0.388 37.566 38.000 -0.076 0.000 1.087 96 I HN 0.265 nan 8.210 nan 0.000 0.424 97 T N -1.924 112.603 114.554 -0.045 0.000 3.148 97 T HA 0.063 4.410 4.350 -0.006 0.000 0.253 97 T C 0.987 175.650 174.700 -0.063 0.000 1.134 97 T CA 0.166 62.224 62.100 -0.069 0.000 1.051 97 T CB -0.457 68.365 68.868 -0.077 0.000 0.959 97 T HN 0.338 nan 8.240 nan 0.000 0.525 98 S N -0.453 115.231 115.700 -0.026 0.000 2.666 98 S HA 0.464 4.931 4.470 -0.006 0.000 0.279 98 S C 0.675 175.311 174.600 0.060 0.000 1.149 98 S CA -0.888 57.315 58.200 0.006 0.000 1.020 98 S CB 0.579 63.786 63.200 0.011 0.000 1.127 98 S HN 0.311 nan 8.310 nan 0.000 0.537 99 Y N 0.976 121.254 120.300 -0.036 0.000 2.217 99 Y HA 0.101 4.650 4.550 -0.002 0.000 0.286 99 Y C 1.229 177.137 175.900 0.013 0.000 1.117 99 Y CA 1.391 59.485 58.100 -0.011 0.000 1.113 99 Y CB 0.008 38.466 38.460 -0.004 0.000 1.053 99 Y HN 0.786 nan 8.280 nan 0.000 0.501 100 D N -1.000 119.268 120.400 -0.221 0.000 2.538 100 D HA 0.098 4.735 4.640 -0.006 0.000 0.231 100 D C -0.463 175.770 176.300 -0.113 0.000 1.229 100 D CA -0.116 53.713 54.000 -0.285 0.000 0.828 100 D CB -0.277 40.337 40.800 -0.310 0.000 1.035 100 D HN 0.101 nan 8.370 nan 0.000 0.495 101 E N 1.497 121.660 120.200 -0.062 0.000 2.366 101 E HA 0.243 4.589 4.350 -0.006 0.000 0.266 101 E C -2.243 174.334 176.600 -0.039 0.000 1.051 101 E CA -2.007 54.373 56.400 -0.034 0.000 0.884 101 E CB 0.518 30.209 29.700 -0.014 0.000 1.006 101 E HN 0.076 nan 8.360 nan 0.000 0.417 102 P HA -0.050 nan 4.420 nan 0.000 0.260 102 P C 0.115 177.405 177.300 -0.017 0.000 1.185 102 P CA 0.685 63.770 63.100 -0.024 0.000 0.763 102 P CB 0.390 32.081 31.700 -0.015 0.000 0.776 103 S N 1.701 117.387 115.700 -0.024 0.000 2.820 103 S HA 0.042 4.509 4.470 -0.006 0.000 0.265 103 S C 1.205 175.788 174.600 -0.028 0.000 1.043 103 S CA -0.313 57.874 58.200 -0.021 0.000 1.245 103 S CB -0.681 62.500 63.200 -0.032 0.000 1.187 103 S HN 0.224 nan 8.310 nan 0.000 0.673 104 L N 3.197 124.404 121.223 -0.027 0.000 2.042 104 L HA 0.010 4.346 4.340 -0.006 0.000 0.210 104 L C 1.840 178.694 176.870 -0.027 0.000 1.076 104 L CA 2.073 56.895 54.840 -0.029 0.000 0.749 104 L CB -0.972 41.072 42.059 -0.025 0.000 0.893 104 L HN 0.225 nan 8.230 nan 0.000 0.432 105 N N 0.128 118.819 118.700 -0.015 0.000 2.104 105 N HA -0.199 4.538 4.740 -0.006 0.000 0.190 105 N C 1.536 177.045 175.510 -0.001 0.000 1.024 105 N CA 1.726 54.773 53.050 -0.005 0.000 0.853 105 N CB -0.516 37.975 38.487 0.006 0.000 1.008 105 N HN 0.449 nan 8.380 nan 0.000 0.424 106 D N 0.238 120.638 120.400 -0.001 0.000 2.149 106 D HA -0.031 4.605 4.640 -0.006 0.000 0.201 106 D C 1.989 178.210 176.300 -0.132 0.000 0.972 106 D CA 0.646 54.634 54.000 -0.020 0.000 0.835 106 D CB -0.054 40.770 40.800 0.040 0.000 0.966 106 D HN 0.291 nan 8.370 nan 0.000 0.476 107 R N 0.356 120.792 120.500 -0.107 0.000 2.092 107 R HA -0.037 4.300 4.340 -0.006 0.000 0.231 107 R C 2.306 178.569 176.300 -0.062 0.000 1.119 107 R CA 0.776 56.814 56.100 -0.104 0.000 0.970 107 R CB -0.030 30.225 30.300 -0.076 0.000 0.864 107 R HN 0.191 nan 8.270 nan 0.000 0.440 108 Q N 0.617 120.391 119.800 -0.043 0.000 2.079 108 Q HA -0.143 4.194 4.340 -0.006 0.000 0.200 108 Q C 1.446 177.441 176.000 -0.007 0.000 0.974 108 Q CA 1.273 57.060 55.803 -0.027 0.000 0.840 108 Q CB -0.124 28.598 28.738 -0.027 0.000 0.898 108 Q HN 0.319 nan 8.270 nan 0.000 0.430 109 D N 0.306 120.704 120.400 -0.003 0.000 2.221 109 D HA -0.091 4.546 4.640 -0.006 0.000 0.204 109 D C 1.842 178.168 176.300 0.043 0.000 0.982 109 D CA 0.821 54.838 54.000 0.028 0.000 0.857 109 D CB -0.003 40.829 40.800 0.053 0.000 0.934 109 D HN 0.285 nan 8.370 nan 0.000 0.475 110 I N -0.453 120.124 120.570 0.011 0.000 2.512 110 I HA -0.141 4.025 4.170 -0.006 0.000 0.247 110 I C 2.185 178.336 176.117 0.057 0.000 1.094 110 I CA 0.336 61.666 61.300 0.050 0.000 1.427 110 I CB 0.048 38.053 38.000 0.009 0.000 1.149 110 I HN 0.007 nan 8.210 nan 0.000 0.438 111 C N 0.203 119.521 119.300 0.031 0.000 2.457 111 C HA -0.059 4.398 4.460 -0.006 0.000 0.278 111 C C 2.883 177.904 174.990 0.050 0.000 1.309 111 C CA 0.195 59.239 59.018 0.043 0.000 1.735 111 C CB -0.523 27.231 27.740 0.024 0.000 1.992 111 C HN 0.318 nan 8.230 nan 0.000 0.493 112 V N 2.477 122.412 119.914 0.035 0.000 2.287 112 V HA -0.152 3.965 4.120 -0.006 0.000 0.248 112 V C 0.185 176.304 176.094 0.043 0.000 1.053 112 V CA 2.618 64.939 62.300 0.036 0.000 1.027 112 V CB -1.638 30.198 31.823 0.021 0.000 0.646 112 V HN 0.498 nan 8.190 nan 0.000 0.447 113 P HA 0.085 nan 4.420 nan 0.000 0.232 113 P C 1.672 179.007 177.300 0.059 0.000 1.170 113 P CA 1.418 64.549 63.100 0.051 0.000 0.824 113 P CB 0.108 31.844 31.700 0.060 0.000 0.896 114 G N 0.862 109.705 108.800 0.072 0.000 2.402 114 G HA2 -0.147 3.810 3.960 -0.006 0.000 0.216 114 G HA3 -0.147 3.810 3.960 -0.006 0.000 0.216 114 G C 1.635 176.591 174.900 0.092 0.000 1.162 114 G CA 0.561 45.709 45.100 0.080 0.000 0.777 114 G HN 0.110 nan 8.290 nan 0.000 0.539 115 V N 2.423 122.403 119.914 0.111 0.000 2.295 115 V HA -0.089 4.027 4.120 -0.006 0.000 0.246 115 V C 0.376 176.624 176.094 0.256 0.000 1.049 115 V CA 2.231 64.639 62.300 0.181 0.000 1.024 115 V CB -0.924 31.031 31.823 0.220 0.000 0.648 115 V HN 0.339 nan 8.190 nan 0.000 0.447 116 P HA -0.075 nan 4.420 nan 0.000 0.223 116 P C 1.482 178.846 177.300 0.107 0.000 1.151 116 P CA 1.768 64.906 63.100 0.062 0.000 0.787 116 P CB 0.069 31.643 31.700 -0.209 0.000 0.788 117 A N 0.291 123.157 122.820 0.077 0.000 1.898 117 A HA -0.135 4.182 4.320 -0.006 0.000 0.216 117 A C 2.190 179.810 177.584 0.060 0.000 1.181 117 A CA 1.293 53.364 52.037 0.057 0.000 0.620 117 A CB -1.555 17.474 19.000 0.050 0.000 0.819 117 A HN 0.174 nan 8.150 nan 0.000 0.442 118 L N 0.057 121.326 121.223 0.076 0.000 2.093 118 L HA 0.058 4.395 4.340 -0.006 0.000 0.208 118 L C 2.357 179.256 176.870 0.048 0.000 1.085 118 L CA 2.138 57.007 54.840 0.049 0.000 0.755 118 L CB -0.965 41.126 42.059 0.052 0.000 0.904 118 L HN 0.292 nan 8.230 nan 0.000 0.435 119 G N -1.844 107.032 108.800 0.126 0.000 2.422 119 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.218 119 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.218 119 G C 1.443 176.394 174.900 0.085 0.000 1.146 119 G CA 1.147 46.315 45.100 0.113 0.000 0.769 119 G HN 0.413 nan 8.290 nan 0.000 0.547 120 T N 0.845 115.463 114.554 0.106 0.000 2.788 120 T HA -0.061 4.286 4.350 -0.006 0.000 0.268 120 T C 2.164 176.867 174.700 0.004 0.000 1.044 120 T CA 1.459 63.591 62.100 0.052 0.000 1.139 120 T CB -0.144 68.747 68.868 0.039 0.000 0.867 120 T HN 0.482 nan 8.240 nan 0.000 0.454 121 E N 0.984 121.178 120.200 -0.010 0.000 2.077 121 E HA -0.076 4.270 4.350 -0.006 0.000 0.193 121 E C 2.538 179.095 176.600 -0.072 0.000 0.989 121 E CA 1.044 57.417 56.400 -0.044 0.000 0.800 121 E CB -0.183 29.481 29.700 -0.059 0.000 0.746 121 E HN 0.489 nan 8.360 nan 0.000 0.452 122 A N 1.354 124.125 122.820 -0.082 0.000 1.929 122 A HA -0.016 4.301 4.320 -0.006 0.000 0.216 122 A C 2.369 179.893 177.584 -0.100 0.000 1.176 122 A CA 1.404 53.368 52.037 -0.121 0.000 0.628 122 A CB -0.482 18.431 19.000 -0.145 0.000 0.816 122 A HN 0.279 nan 8.150 nan 0.000 0.444 123 A N -0.452 122.329 122.820 -0.065 0.000 1.933 123 A HA -0.006 4.310 4.320 -0.006 0.000 0.218 123 A C 2.205 179.772 177.584 -0.029 0.000 1.175 123 A CA 1.742 53.750 52.037 -0.048 0.000 0.628 123 A CB -0.907 18.085 19.000 -0.013 0.000 0.814 123 A HN 0.361 nan 8.150 nan 0.000 0.444 124 V N 0.187 120.086 119.914 -0.025 0.000 2.343 124 V HA -0.295 3.821 4.120 -0.006 0.000 0.247 124 V C 2.458 178.542 176.094 -0.017 0.000 1.051 124 V CA 2.443 64.734 62.300 -0.014 0.000 1.036 124 V CB -0.644 31.166 31.823 -0.021 0.000 0.654 124 V HN 0.570 nan 8.190 nan 0.000 0.451 125 K N 0.089 120.462 120.400 -0.044 0.000 2.097 125 K HA -0.066 4.250 4.320 -0.006 0.000 0.205 125 K C 2.280 178.859 176.600 -0.035 0.000 1.050 125 K CA 1.355 57.612 56.287 -0.051 0.000 0.938 125 K CB -0.361 32.084 32.500 -0.091 0.000 0.718 125 K HN 0.479 nan 8.250 nan 0.000 0.442 126 A N 1.375 124.167 122.820 -0.046 0.000 1.898 126 A HA -0.105 4.212 4.320 -0.006 0.000 0.216 126 A C 2.099 179.712 177.584 0.049 0.000 1.181 126 A CA 1.173 53.187 52.037 -0.039 0.000 0.620 126 A CB -0.490 18.453 19.000 -0.096 0.000 0.819 126 A HN 0.154 nan 8.150 nan 0.000 0.442 127 I N -0.490 120.129 120.570 0.082 0.000 2.315 127 I HA -0.213 3.953 4.170 -0.006 0.000 0.248 127 I C 2.395 178.639 176.117 0.211 0.000 1.117 127 I CA 1.306 62.749 61.300 0.239 0.000 1.404 127 I CB -0.371 37.747 38.000 0.197 0.000 1.071 127 I HN 0.390 nan 8.210 nan 0.000 0.419 128 E N 0.514 120.771 120.200 0.095 0.000 2.106 128 E HA -0.254 4.092 4.350 -0.006 0.000 0.192 128 E C 2.094 178.726 176.600 0.053 0.000 0.984 128 E CA 1.031 57.461 56.400 0.050 0.000 0.806 128 E CB -0.048 29.661 29.700 0.014 0.000 0.750 128 E HN 0.453 nan 8.360 nan 0.000 0.458 129 E N 0.119 120.360 120.200 0.069 0.000 2.072 129 E HA -0.191 4.156 4.350 -0.006 0.000 0.191 129 E C 1.816 178.492 176.600 0.126 0.000 0.985 129 E CA 0.811 57.250 56.400 0.065 0.000 0.801 129 E CB -0.114 29.610 29.700 0.039 0.000 0.750 129 E HN 0.287 nan 8.360 nan 0.000 0.452 130 W N 0.874 122.146 121.300 -0.047 0.000 2.338 130 W HA -0.142 4.515 4.660 -0.006 0.000 0.304 130 W C 1.531 178.030 176.519 -0.034 0.000 1.212 130 W CA 2.776 60.095 57.345 -0.043 0.000 1.264 130 W CB -0.538 28.898 29.460 -0.040 0.000 1.142 130 W HN 0.339 nan 8.180 nan 0.000 0.512 131 G N 0.171 108.935 108.800 -0.059 0.000 2.205 131 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.261 131 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.261 131 G C 0.716 175.373 174.900 -0.405 0.000 0.980 131 G CA 0.282 45.258 45.100 -0.207 0.000 0.632 131 G HN 0.413 nan 8.290 nan 0.000 0.533 132 R N 0.710 120.700 120.500 -0.851 0.000 2.532 132 R HA 0.500 4.837 4.340 -0.006 0.000 0.272 132 R C -2.387 173.553 176.300 -0.601 0.000 1.032 132 R CA -1.774 53.769 56.100 -0.928 0.000 1.089 132 R CB 0.530 29.873 30.300 -1.595 0.000 1.098 132 R HN 0.072 nan 8.270 nan 0.000 0.526 133 P HA -0.033 nan 4.420 nan 0.000 0.269 133 P C -0.070 177.222 177.300 -0.014 0.000 1.209 133 P CA 0.006 63.023 63.100 -0.139 0.000 0.776 133 P CB 0.562 32.205 31.700 -0.094 0.000 0.876 134 K N 0.641 121.072 120.400 0.052 0.000 2.360 134 K HA -0.117 4.199 4.320 -0.006 0.000 0.201 134 K C 1.345 177.999 176.600 0.090 0.000 1.046 134 K CA 1.692 58.056 56.287 0.128 0.000 0.945 134 K CB -0.537 31.994 32.500 0.052 0.000 0.750 134 K HN 0.389 nan 8.250 nan 0.000 0.464 135 S N 0.951 116.667 115.700 0.026 0.000 2.474 135 S HA -0.057 4.409 4.470 -0.006 0.000 0.235 135 S C 1.267 175.992 174.600 0.210 0.000 0.997 135 S CA 0.544 58.768 58.200 0.039 0.000 0.949 135 S CB -0.029 63.194 63.200 0.037 0.000 0.766 135 S HN 0.310 nan 8.310 nan 0.000 0.517 136 E N 0.910 121.236 120.200 0.210 0.000 2.489 136 E HA 0.298 4.644 4.350 -0.006 0.000 0.193 136 E C 0.173 176.984 176.600 0.350 0.000 1.057 136 E CA -0.080 56.484 56.400 0.274 0.000 0.866 136 E CB -0.153 29.687 29.700 0.234 0.000 0.916 136 E HN 0.642 nan 8.360 nan 0.000 0.500 137 I N 2.134 122.886 120.570 0.303 0.000 2.396 137 I HA -0.029 4.138 4.170 -0.006 0.000 0.289 137 I C 1.507 177.720 176.117 0.160 0.000 1.056 137 I CA 0.184 61.594 61.300 0.184 0.000 1.365 137 I CB 1.053 39.121 38.000 0.115 0.000 1.407 137 I HN -0.054 nan 8.210 nan 0.000 0.509 138 T N 0.831 115.484 114.554 0.166 0.000 2.990 138 T HA 0.186 4.533 4.350 -0.006 0.000 0.249 138 T C 0.370 175.050 174.700 -0.034 0.000 1.039 138 T CA 0.173 62.342 62.100 0.114 0.000 1.036 138 T CB 0.038 69.029 68.868 0.206 0.000 0.994 138 T HN 0.509 nan 8.240 nan 0.000 0.489 139 H N 0.056 119.179 119.070 0.088 0.000 2.717 139 H HA 0.749 5.302 4.556 -0.006 0.000 0.366 139 H C -1.590 173.807 175.328 0.115 0.000 1.132 139 H CA -1.021 55.115 56.048 0.147 0.000 1.180 139 H CB 2.021 31.860 29.762 0.127 0.000 1.678 139 H HN 0.156 nan 8.280 nan 0.000 0.537 140 L N 2.848 124.248 121.223 0.295 0.000 2.406 140 L HA 0.585 4.921 4.340 -0.006 0.000 0.272 140 L C -1.574 175.474 176.870 0.296 0.000 0.980 140 L CA -0.618 54.346 54.840 0.207 0.000 0.831 140 L CB 1.541 43.683 42.059 0.137 0.000 1.253 140 L HN 0.491 nan 8.230 nan 0.000 0.406 141 V N 6.089 126.107 119.914 0.175 0.000 2.313 141 V HA 0.404 4.521 4.120 -0.006 0.000 0.278 141 V C -0.546 175.571 176.094 0.038 0.000 1.017 141 V CA -0.338 62.040 62.300 0.129 0.000 0.823 141 V CB 0.977 32.786 31.823 -0.023 0.000 1.010 141 V HN 0.654 nan 8.190 nan 0.000 0.443 142 F N 4.898 124.812 119.950 -0.060 0.000 2.443 142 F HA 0.714 5.237 4.527 -0.006 0.000 0.335 142 F C -0.062 175.642 175.800 -0.160 0.000 1.104 142 F CA -0.364 57.574 58.000 -0.102 0.000 1.013 142 F CB 1.361 40.306 39.000 -0.092 0.000 1.136 142 F HN 0.568 nan 8.300 nan 0.000 0.470 143 C N 5.287 124.304 119.300 -0.473 0.000 2.481 143 C HA 0.839 5.296 4.460 -0.006 0.000 0.324 143 C C -0.832 174.035 174.990 -0.205 0.000 1.170 143 C CA 0.008 58.865 59.018 -0.267 0.000 1.361 143 C CB 0.655 28.207 27.740 -0.313 0.000 1.977 143 C HN 0.988 nan 8.230 nan 0.000 0.459 144 T N 2.814 117.392 114.554 0.041 0.000 2.957 144 T HA 0.432 4.779 4.350 -0.006 0.000 0.336 144 T C 0.063 174.846 174.700 0.138 0.000 1.462 144 T CA -0.200 61.968 62.100 0.114 0.000 1.073 144 T CB 1.543 70.595 68.868 0.306 0.000 1.319 144 T HN 0.613 nan 8.240 nan 0.000 0.485 145 S N 1.240 116.956 115.700 0.026 0.000 2.578 145 S HA 0.254 4.721 4.470 -0.006 0.000 0.231 145 S C 0.016 174.597 174.600 -0.032 0.000 0.994 145 S CA -0.248 57.940 58.200 -0.019 0.000 0.956 145 S CB 0.015 63.150 63.200 -0.107 0.000 0.870 145 S HN 0.754 nan 8.310 nan 0.000 0.494 146 C N 2.905 122.212 119.300 0.011 0.000 2.317 146 C HA 0.776 5.233 4.460 -0.006 0.000 0.306 146 C C 0.857 175.856 174.990 0.015 0.000 1.087 146 C CA -0.953 58.064 59.018 -0.002 0.000 1.529 146 C CB -0.738 27.007 27.740 0.008 0.000 1.880 146 C HN 0.622 nan 8.230 nan 0.000 0.417 147 G N 2.160 110.927 108.800 -0.054 0.000 2.788 147 G HA2 0.277 4.234 3.960 -0.006 0.000 0.686 147 G HA3 0.277 4.234 3.960 -0.006 0.000 0.686 147 G C -1.052 173.697 174.900 -0.252 0.000 1.147 147 G CA -0.253 44.794 45.100 -0.088 0.000 0.755 147 G HN 1.753 nan 8.290 nan 0.000 0.634 148 V N -1.385 118.334 119.914 -0.326 0.000 2.841 148 V HA 0.979 5.095 4.120 -0.006 0.000 0.310 148 V C -0.509 175.462 176.094 -0.206 0.000 1.090 148 V CA -0.433 61.511 62.300 -0.592 0.000 0.930 148 V CB 2.171 33.580 31.823 -0.689 0.000 1.014 148 V HN 1.297 nan 8.190 nan 0.000 0.425 149 D N 2.577 122.947 120.400 -0.050 0.000 2.622 149 D HA 0.633 5.269 4.640 -0.006 0.000 0.255 149 D C -1.281 175.050 176.300 0.051 0.000 1.246 149 D CA -0.486 53.520 54.000 0.010 0.000 0.795 149 D CB 2.301 43.114 40.800 0.020 0.000 1.369 149 D HN 0.753 nan 8.370 nan 0.000 0.425 150 M N 2.506 122.100 119.600 -0.010 0.000 2.106 150 M HA 0.360 4.837 4.480 -0.006 0.000 0.288 150 M C -2.276 173.946 176.300 -0.130 0.000 0.941 150 M CA -1.561 53.709 55.300 -0.051 0.000 0.934 150 M CB 1.907 34.483 32.600 -0.039 0.000 1.551 150 M HN 0.236 nan 8.290 nan 0.000 0.437 151 P HA 0.185 nan 4.420 nan 0.000 0.271 151 P C -0.271 176.958 177.300 -0.118 0.000 1.216 151 P CA -0.125 62.779 63.100 -0.327 0.000 0.776 151 P CB 0.613 31.749 31.700 -0.940 0.000 0.881 152 S N 1.401 117.091 115.700 -0.016 0.000 2.598 152 S HA 0.199 4.666 4.470 -0.006 0.000 0.256 152 S C 1.577 176.180 174.600 0.005 0.000 1.350 152 S CA -0.127 58.114 58.200 0.069 0.000 0.984 152 S CB -0.019 63.185 63.200 0.008 0.000 0.930 152 S HN 0.608 nan 8.310 nan 0.000 0.577 153 A N 1.052 123.819 122.820 -0.089 0.000 2.024 153 A HA -0.159 4.157 4.320 -0.006 0.000 0.220 153 A C 1.909 179.047 177.584 -0.743 0.000 1.164 153 A CA 1.653 53.433 52.037 -0.428 0.000 0.643 153 A CB -1.130 17.573 19.000 -0.496 0.000 0.806 153 A HN 0.958 nan 8.150 nan 0.000 0.451 154 D N -0.778 119.367 120.400 -0.426 0.000 2.117 154 D HA -0.206 4.430 4.640 -0.006 0.000 0.198 154 D C 1.780 178.019 176.300 -0.102 0.000 0.982 154 D CA 1.316 55.192 54.000 -0.206 0.000 0.828 154 D CB -0.828 39.954 40.800 -0.031 0.000 0.967 154 D HN 0.474 nan 8.370 nan 0.000 0.464 155 F N 1.664 121.508 119.950 -0.176 0.000 2.102 155 F HA -0.181 4.343 4.527 -0.005 0.000 0.298 155 F C 2.395 178.123 175.800 -0.119 0.000 1.105 155 F CA 1.503 59.435 58.000 -0.114 0.000 1.239 155 F CB -0.140 38.807 39.000 -0.088 0.000 0.991 155 F HN -0.211 nan 8.300 nan 0.000 0.474 156 Q N -0.218 119.586 119.800 0.006 0.000 2.124 156 Q HA -0.229 4.107 4.340 -0.006 0.000 0.202 156 Q C 2.630 178.517 176.000 -0.188 0.000 0.977 156 Q CA 1.628 57.378 55.803 -0.089 0.000 0.850 156 Q CB -1.575 27.147 28.738 -0.026 0.000 0.901 156 Q HN 0.620 nan 8.270 nan 0.000 0.429 157 C N 0.648 119.808 119.300 -0.232 0.000 2.446 157 C HA 0.021 4.477 4.460 -0.006 0.000 0.277 157 C C 2.875 177.808 174.990 -0.096 0.000 1.275 157 C CA 0.986 59.930 59.018 -0.123 0.000 1.727 157 C CB -1.033 26.685 27.740 -0.036 0.000 2.010 157 C HN 0.572 nan 8.230 nan 0.000 0.486 158 A N 0.030 122.767 122.820 -0.138 0.000 1.933 158 A HA -0.195 4.121 4.320 -0.006 0.000 0.218 158 A C 2.313 179.777 177.584 -0.200 0.000 1.175 158 A CA 2.003 53.956 52.037 -0.140 0.000 0.628 158 A CB -0.714 18.197 19.000 -0.149 0.000 0.814 158 A HN 0.766 nan 8.150 nan 0.000 0.444 159 K N -0.336 119.873 120.400 -0.319 0.000 2.057 159 K HA -0.020 4.297 4.320 -0.006 0.000 0.206 159 K C 1.844 178.342 176.600 -0.170 0.000 1.050 159 K CA 1.236 57.333 56.287 -0.317 0.000 0.935 159 K CB -0.275 31.946 32.500 -0.466 0.000 0.715 159 K HN 0.476 nan 8.250 nan 0.000 0.439 160 L N 0.849 121.995 121.223 -0.129 0.000 2.141 160 L HA -0.142 4.194 4.340 -0.006 0.000 0.209 160 L C 2.190 179.027 176.870 -0.055 0.000 1.094 160 L CA 0.806 55.604 54.840 -0.071 0.000 0.763 160 L CB -0.163 41.869 42.059 -0.045 0.000 0.908 160 L HN 0.204 nan 8.230 nan 0.000 0.437 161 L N -0.592 120.596 121.223 -0.058 0.000 2.418 161 L HA 0.114 4.450 4.340 -0.006 0.000 0.218 161 L C 1.282 178.119 176.870 -0.055 0.000 1.125 161 L CA 0.508 55.324 54.840 -0.040 0.000 0.835 161 L CB -0.389 41.656 42.059 -0.023 0.000 0.953 161 L HN 0.444 nan 8.230 nan 0.000 0.454 162 G N 1.025 109.777 108.800 -0.080 0.000 2.256 162 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.272 162 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.272 162 G C 0.120 174.957 174.900 -0.105 0.000 1.076 162 G CA -0.134 44.912 45.100 -0.090 0.000 0.882 162 G HN 0.188 nan 8.290 nan 0.000 0.497 163 L N -0.147 121.018 121.223 -0.095 0.000 2.479 163 L HA 0.392 4.729 4.340 -0.006 0.000 0.248 163 L C 1.459 178.282 176.870 -0.078 0.000 1.205 163 L CA -1.202 53.586 54.840 -0.087 0.000 0.817 163 L CB 0.267 42.306 42.059 -0.033 0.000 1.162 163 L HN 0.191 nan 8.230 nan 0.000 0.486 164 H N 0.243 119.304 119.070 -0.016 0.000 2.871 164 H HA -0.005 4.547 4.556 -0.006 0.000 0.355 164 H C 0.685 175.994 175.328 -0.031 0.000 1.092 164 H CA 0.445 56.482 56.048 -0.018 0.000 1.420 164 H CB 1.325 31.084 29.762 -0.005 0.000 1.400 164 H HN 0.720 nan 8.280 nan 0.000 0.604 165 A N 3.490 126.395 122.820 0.143 0.000 2.019 165 A HA -0.214 4.102 4.320 -0.006 0.000 0.219 165 A C 1.532 179.134 177.584 0.030 0.000 1.164 165 A CA 1.538 53.607 52.037 0.054 0.000 0.644 165 A CB -0.314 18.714 19.000 0.047 0.000 0.805 165 A HN 0.787 nan 8.150 nan 0.000 0.449 166 N N -0.235 118.478 118.700 0.022 0.000 2.295 166 N HA 0.140 4.876 4.740 -0.006 0.000 0.221 166 N C -0.453 175.038 175.510 -0.032 0.000 1.129 166 N CA -0.182 52.858 53.050 -0.018 0.000 0.836 166 N CB -0.473 37.986 38.487 -0.047 0.000 1.040 166 N HN 0.077 nan 8.380 nan 0.000 0.494 167 V N 1.547 121.457 119.914 -0.005 0.000 2.521 167 V HA 0.018 4.134 4.120 -0.006 0.000 0.286 167 V C 0.119 176.168 176.094 -0.076 0.000 1.034 167 V CA -0.414 61.868 62.300 -0.030 0.000 1.045 167 V CB 0.164 31.998 31.823 0.018 0.000 0.974 167 V HN 0.293 nan 8.190 nan 0.000 0.480 168 N N 5.252 123.853 118.700 -0.164 0.000 2.420 168 N HA 0.216 4.952 4.740 -0.006 0.000 0.262 168 N C -0.242 175.235 175.510 -0.054 0.000 1.144 168 N CA 0.101 53.059 53.050 -0.154 0.000 0.952 168 N CB 0.516 38.888 38.487 -0.191 0.000 1.081 168 N HN 0.602 nan 8.380 nan 0.000 0.480 169 K N 2.128 122.403 120.400 -0.209 0.000 2.156 169 K HA 0.427 4.744 4.320 -0.006 0.000 0.254 169 K C -0.984 175.325 176.600 -0.485 0.000 0.950 169 K CA -0.594 55.606 56.287 -0.145 0.000 0.849 169 K CB 1.392 33.865 32.500 -0.045 0.000 1.100 169 K HN 0.365 nan 8.250 nan 0.000 0.434 170 Y N 0.253 120.608 120.300 0.092 0.000 2.329 170 Y HA 0.252 4.798 4.550 -0.006 0.000 0.328 170 Y C -0.590 175.326 175.900 0.027 0.000 0.992 170 Y CA -0.967 57.203 58.100 0.117 0.000 1.151 170 Y CB 1.646 40.248 38.460 0.237 0.000 1.150 170 Y HN 0.533 nan 8.280 nan 0.000 0.450 171 C N 6.367 125.685 119.300 0.030 0.000 2.251 171 C HA 0.612 5.068 4.460 -0.006 0.000 0.323 171 C C 0.032 174.923 174.990 -0.164 0.000 1.241 171 C CA -0.746 58.182 59.018 -0.151 0.000 1.601 171 C CB -1.373 26.138 27.740 -0.382 0.000 2.251 171 C HN 0.789 nan 8.230 nan 0.000 0.488 172 I N 7.217 127.686 120.570 -0.168 0.000 2.276 172 I HA 0.248 4.414 4.170 -0.006 0.000 0.290 172 I C -0.410 175.689 176.117 -0.031 0.000 1.109 172 I CA -0.014 61.206 61.300 -0.133 0.000 1.229 172 I CB -0.007 37.814 38.000 -0.298 0.000 1.452 172 I HN 0.620 nan 8.210 nan 0.000 0.497 173 Y N 5.582 125.899 120.300 0.027 0.000 2.323 173 Y HA 0.319 4.867 4.550 -0.003 0.000 0.331 173 Y C 1.034 176.931 175.900 -0.005 0.000 1.092 173 Y CA -1.188 56.924 58.100 0.021 0.000 1.150 173 Y CB 1.461 39.945 38.460 0.040 0.000 1.200 173 Y HN 0.439 nan 8.280 nan 0.000 0.472 174 M N 2.647 122.341 119.600 0.158 0.000 2.206 174 M HA -0.300 4.177 4.480 -0.006 0.000 0.197 174 M C -0.042 176.243 176.300 -0.025 0.000 0.375 174 M CA 0.454 55.776 55.300 0.036 0.000 0.410 174 M CB -0.513 32.111 32.600 0.040 0.000 1.204 174 M HN 0.697 nan 8.290 nan 0.000 0.932 175 Q N -0.554 119.156 119.800 -0.150 0.000 2.219 175 Q HA 0.357 4.694 4.340 -0.006 0.000 0.209 175 Q C 1.225 176.729 176.000 -0.826 0.000 0.854 175 Q CA 0.916 56.463 55.803 -0.427 0.000 0.960 175 Q CB 0.841 29.355 28.738 -0.373 0.000 1.116 175 Q HN 0.826 nan 8.270 nan 0.000 0.500 179 A N 1.882 124.458 122.820 -0.407 0.000 2.024 179 A HA 0.058 4.375 4.320 -0.006 0.000 0.220 179 A C 2.238 179.700 177.584 -0.203 0.000 1.164 179 A CA 2.018 53.871 52.037 -0.307 0.000 0.643 179 A CB -1.286 17.495 19.000 -0.365 0.000 0.806 179 A HN 0.773 nan 8.150 nan 0.000 0.451 180 G N -0.997 107.686 108.800 -0.196 0.000 2.484 180 G HA2 0.130 4.086 3.960 -0.006 0.000 0.218 180 G HA3 0.130 4.086 3.960 -0.006 0.000 0.218 180 G C 1.320 176.148 174.900 -0.120 0.000 1.130 180 G CA 1.121 46.130 45.100 -0.153 0.000 0.784 180 G HN 0.650 nan 8.290 nan 0.000 0.543 181 G N 0.165 108.909 108.800 -0.093 0.000 2.459 181 G HA2 -0.026 3.931 3.960 -0.006 0.000 0.213 181 G HA3 -0.026 3.931 3.960 -0.006 0.000 0.213 181 G C 1.771 176.662 174.900 -0.014 0.000 1.155 181 G CA 1.382 46.447 45.100 -0.057 0.000 0.811 181 G HN 0.317 nan 8.290 nan 0.000 0.534 182 T N 1.739 116.304 114.554 0.019 0.000 2.759 182 T HA -0.182 4.164 4.350 -0.006 0.000 0.269 182 T C 2.695 177.382 174.700 -0.020 0.000 1.042 182 T CA 1.864 64.001 62.100 0.060 0.000 1.140 182 T CB -0.497 68.413 68.868 0.070 0.000 0.864 182 T HN 0.317 nan 8.240 nan 0.000 0.455 183 V N -0.233 119.593 119.914 -0.147 0.000 2.490 183 V HA -0.116 4.000 4.120 -0.006 0.000 0.250 183 V C 2.253 178.297 176.094 -0.084 0.000 1.061 183 V CA 1.246 63.429 62.300 -0.195 0.000 1.064 183 V CB -0.931 30.759 31.823 -0.223 0.000 0.670 183 V HN 0.288 nan 8.190 nan 0.000 0.461 184 M N 0.439 120.003 119.600 -0.060 0.000 2.200 184 M HA 0.008 4.484 4.480 -0.006 0.000 0.265 184 M C 2.393 178.689 176.300 -0.007 0.000 1.066 184 M CA 1.951 57.222 55.300 -0.048 0.000 1.127 184 M CB -1.284 31.281 32.600 -0.058 0.000 1.379 184 M HN 0.452 nan 8.290 nan 0.000 0.420 185 R N -0.487 120.038 120.500 0.043 0.000 2.075 185 R HA -0.170 4.167 4.340 -0.006 0.000 0.232 185 R C 2.100 178.450 176.300 0.083 0.000 1.126 185 R CA 1.515 57.654 56.100 0.066 0.000 0.963 185 R CB -0.176 30.186 30.300 0.104 0.000 0.858 185 R HN 0.166 nan 8.270 nan 0.000 0.435 186 Y N 0.170 120.407 120.300 -0.105 0.000 2.133 186 Y HA -0.071 4.475 4.550 -0.006 0.000 0.287 186 Y C 2.424 178.184 175.900 -0.233 0.000 1.134 186 Y CA 1.401 59.399 58.100 -0.169 0.000 1.133 186 Y CB -0.752 37.598 38.460 -0.183 0.000 0.987 186 Y HN 0.213 nan 8.280 nan 0.000 0.502 187 A N 0.045 122.854 122.820 -0.018 0.000 1.940 187 A HA -0.281 4.035 4.320 -0.006 0.000 0.219 187 A C 2.286 179.792 177.584 -0.130 0.000 1.176 187 A CA 2.054 54.019 52.037 -0.119 0.000 0.631 187 A CB -0.759 18.175 19.000 -0.109 0.000 0.814 187 A HN 0.471 nan 8.150 nan 0.000 0.446 188 K N -0.511 119.837 120.400 -0.086 0.000 2.009 188 K HA -0.227 4.090 4.320 -0.006 0.000 0.210 188 K C 1.321 177.862 176.600 -0.100 0.000 1.049 188 K CA 1.893 58.133 56.287 -0.078 0.000 0.929 188 K CB -0.261 32.210 32.500 -0.048 0.000 0.714 188 K HN 0.368 nan 8.250 nan 0.000 0.440 189 D N 0.732 121.063 120.400 -0.115 0.000 2.144 189 D HA -0.107 4.529 4.640 -0.006 0.000 0.200 189 D C 2.024 178.226 176.300 -0.164 0.000 0.978 189 D CA 0.906 54.831 54.000 -0.124 0.000 0.833 189 D CB -0.054 40.668 40.800 -0.131 0.000 0.961 189 D HN 0.267 nan 8.370 nan 0.000 0.470 190 L N 0.469 121.544 121.223 -0.247 0.000 2.056 190 L HA -0.072 4.265 4.340 -0.006 0.000 0.207 190 L C 2.525 179.159 176.870 -0.392 0.000 1.078 190 L CA 1.125 55.734 54.840 -0.385 0.000 0.749 190 L CB -0.468 41.247 42.059 -0.574 0.000 0.901 190 L HN -0.038 nan 8.230 nan 0.000 0.433 191 A N 0.114 122.767 122.820 -0.280 0.000 1.897 191 A HA -0.166 4.151 4.320 -0.006 0.000 0.215 191 A C 2.163 179.677 177.584 -0.116 0.000 1.181 191 A CA 1.351 53.273 52.037 -0.193 0.000 0.620 191 A CB -0.360 18.554 19.000 -0.143 0.000 0.821 191 A HN 0.414 nan 8.150 nan 0.000 0.443 192 E N -0.672 119.469 120.200 -0.097 0.000 2.208 192 E HA -0.130 4.217 4.350 -0.006 0.000 0.193 192 E C 1.334 177.907 176.600 -0.046 0.000 0.988 192 E CA 0.958 57.323 56.400 -0.058 0.000 0.828 192 E CB -0.097 29.575 29.700 -0.048 0.000 0.763 192 E HN 0.588 nan 8.360 nan 0.000 0.478 193 N N 0.455 119.120 118.700 -0.059 0.000 2.336 193 N HA 0.000 4.737 4.740 -0.006 0.000 0.189 193 N C -0.870 174.634 175.510 -0.010 0.000 1.113 193 N CA 0.158 53.189 53.050 -0.031 0.000 0.858 193 N CB 0.475 38.944 38.487 -0.030 0.000 0.970 193 N HN -0.032 nan 8.380 nan 0.000 0.471 194 N N 0.760 119.449 118.700 -0.019 0.000 2.540 194 N HA 0.095 4.832 4.740 -0.006 0.000 0.275 194 N C -1.210 174.316 175.510 0.027 0.000 1.053 194 N CA -0.443 52.622 53.050 0.025 0.000 0.876 194 N CB 1.829 40.362 38.487 0.076 0.000 1.284 194 N HN 0.132 nan 8.380 nan 0.000 0.518 195 R N 0.748 121.268 120.500 0.033 0.000 2.502 195 R HA 0.118 4.455 4.340 -0.006 0.000 0.292 195 R C 1.092 177.422 176.300 0.051 0.000 0.998 195 R CA 1.539 57.659 56.100 0.033 0.000 1.056 195 R CB -0.066 30.251 30.300 0.029 0.000 0.939 195 R HN 0.864 nan 8.270 nan 0.000 0.411 196 G N 2.216 111.047 108.800 0.052 0.000 2.205 196 G HA2 -0.341 3.615 3.960 -0.006 0.000 0.261 196 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.261 196 G C 0.150 175.109 174.900 0.098 0.000 0.980 196 G CA 0.113 45.257 45.100 0.073 0.000 0.632 196 G HN 0.935 nan 8.290 nan 0.000 0.533 197 A N 0.465 123.337 122.820 0.087 0.000 2.520 197 A HA 0.609 4.925 4.320 -0.006 0.000 0.245 197 A C 0.650 178.272 177.584 0.064 0.000 1.072 197 A CA 0.427 52.530 52.037 0.110 0.000 0.761 197 A CB 0.252 19.278 19.000 0.044 0.000 1.004 197 A HN 0.357 nan 8.150 nan 0.000 0.499 198 R N 2.293 122.853 120.500 0.101 0.000 2.435 198 R HA 0.398 4.734 4.340 -0.006 0.000 0.308 198 R C -1.391 174.882 176.300 -0.045 0.000 0.975 198 R CA -0.546 55.547 56.100 -0.012 0.000 0.867 198 R CB 1.377 31.705 30.300 0.047 0.000 1.171 198 R HN 0.457 nan 8.270 nan 0.000 0.470 199 V N 4.705 124.543 119.914 -0.126 0.000 2.383 199 V HA 0.270 4.386 4.120 -0.006 0.000 0.275 199 V C 0.105 176.098 176.094 -0.167 0.000 1.036 199 V CA -0.881 61.363 62.300 -0.094 0.000 0.889 199 V CB 1.386 33.126 31.823 -0.138 0.000 0.985 199 V HN 0.450 nan 8.190 nan 0.000 0.459 200 L N 7.287 128.446 121.223 -0.107 0.000 2.257 200 L HA 0.579 4.915 4.340 -0.006 0.000 0.290 200 L C -0.290 176.527 176.870 -0.088 0.000 1.044 200 L CA 0.303 55.061 54.840 -0.137 0.000 0.810 200 L CB 1.387 43.389 42.059 -0.095 0.000 1.193 200 L HN 0.433 nan 8.230 nan 0.000 0.425 201 V N 6.134 125.967 119.914 -0.135 0.000 2.435 201 V HA 0.576 4.693 4.120 -0.006 0.000 0.290 201 V C -0.438 175.546 176.094 -0.183 0.000 1.030 201 V CA -0.526 61.686 62.300 -0.146 0.000 0.881 201 V CB 1.797 33.523 31.823 -0.163 0.000 0.983 201 V HN 0.551 nan 8.190 nan 0.000 0.445 202 V N 4.095 123.860 119.914 -0.248 0.000 2.525 202 V HA 0.391 4.508 4.120 -0.006 0.000 0.299 202 V C -0.521 175.201 176.094 -0.620 0.000 1.034 202 V CA -0.478 61.594 62.300 -0.379 0.000 0.863 202 V CB 1.836 33.457 31.823 -0.338 0.000 0.999 202 V HN 0.940 nan 8.190 nan 0.000 0.423 203 C N 4.607 123.630 119.300 -0.462 0.000 2.319 203 C HA 0.927 5.384 4.460 -0.006 0.000 0.323 203 C C 0.490 175.272 174.990 -0.346 0.000 1.277 203 C CA -0.498 58.269 59.018 -0.419 0.000 1.517 203 C CB 0.313 27.900 27.740 -0.254 0.000 2.206 203 C HN 1.023 nan 8.230 nan 0.000 0.486 204 A N 3.769 126.378 122.820 -0.352 0.000 2.455 204 A HA 0.884 5.201 4.320 -0.006 0.000 0.300 204 A C -1.145 176.414 177.584 -0.041 0.000 1.040 204 A CA -0.403 51.549 52.037 -0.141 0.000 0.697 204 A CB 1.168 20.137 19.000 -0.051 0.000 1.265 204 A HN 0.751 nan 8.150 nan 0.000 0.407 205 E N 1.776 121.967 120.200 -0.015 0.000 2.308 205 E HA 0.474 4.821 4.350 -0.006 0.000 0.275 205 E C -1.666 174.944 176.600 0.016 0.000 0.890 205 E CA -0.451 55.945 56.400 -0.008 0.000 0.754 205 E CB 2.285 31.952 29.700 -0.056 0.000 1.207 205 E HN 0.548 nan 8.360 nan 0.000 0.426 206 L N 2.214 123.460 121.223 0.037 0.000 2.388 206 L HA 0.205 4.542 4.340 -0.006 0.000 0.267 206 L C 1.363 178.282 176.870 0.082 0.000 0.995 206 L CA -0.442 54.444 54.840 0.077 0.000 0.864 206 L CB 1.427 43.541 42.059 0.092 0.000 1.216 206 L HN 0.673 nan 8.230 nan 0.000 0.430 207 T N -1.263 113.366 114.554 0.125 0.000 3.077 207 T HA -0.150 4.197 4.350 -0.006 0.000 0.269 207 T C 1.489 176.273 174.700 0.139 0.000 1.146 207 T CA 0.697 62.872 62.100 0.124 0.000 1.091 207 T CB -0.125 68.879 68.868 0.228 0.000 0.892 207 T HN 0.561 nan 8.240 nan 0.000 0.533 208 I N -0.175 120.505 120.570 0.183 0.000 2.850 208 I HA -0.058 4.108 4.170 -0.006 0.000 0.266 208 I C 2.116 178.225 176.117 -0.014 0.000 1.257 208 I CA 0.870 62.216 61.300 0.076 0.000 1.465 208 I CB -0.175 37.868 38.000 0.072 0.000 1.091 208 I HN 0.260 nan 8.210 nan 0.000 0.467 209 M N 0.303 119.900 119.600 -0.005 0.000 2.374 209 M HA 0.011 4.488 4.480 -0.006 0.000 0.264 209 M C 1.617 177.895 176.300 -0.037 0.000 1.067 209 M CA 1.625 56.906 55.300 -0.032 0.000 1.103 209 M CB -0.577 32.002 32.600 -0.036 0.000 1.402 209 M HN 0.131 nan 8.290 nan 0.000 0.444 210 G N -1.036 107.744 108.800 -0.033 0.000 3.228 210 G HA2 0.251 4.208 3.960 -0.006 0.000 0.245 210 G HA3 0.251 4.208 3.960 -0.006 0.000 0.245 210 G C -0.184 174.712 174.900 -0.007 0.000 1.051 210 G CA -0.372 44.712 45.100 -0.027 0.000 0.809 210 G HN 0.346 nan 8.290 nan 0.000 0.531 211 L N 2.541 123.754 121.223 -0.017 0.000 2.455 211 L HA 0.558 4.894 4.340 -0.006 0.000 0.272 211 L C 0.523 177.391 176.870 -0.004 0.000 1.174 211 L CA -0.205 54.624 54.840 -0.019 0.000 0.869 211 L CB 0.221 42.224 42.059 -0.093 0.000 1.130 211 L HN 0.448 nan 8.230 nan 0.000 0.474 212 R N 4.006 124.543 120.500 0.061 0.000 2.747 212 R HA 0.837 5.174 4.340 -0.006 0.000 0.272 212 R C -1.399 174.966 176.300 0.109 0.000 1.032 212 R CA -0.666 55.478 56.100 0.073 0.000 0.896 212 R CB 0.543 30.897 30.300 0.090 0.000 1.253 212 R HN 0.629 nan 8.270 nan 0.000 0.461 213 A N 1.552 124.400 122.820 0.047 0.000 2.351 213 A HA 0.531 4.848 4.320 -0.006 0.000 0.257 213 A C -2.082 175.448 177.584 -0.090 0.000 1.087 213 A CA -1.432 50.522 52.037 -0.139 0.000 0.798 213 A CB -0.108 18.815 19.000 -0.129 0.000 1.033 213 A HN 0.599 nan 8.150 nan 0.000 0.488 214 P HA 0.228 nan 4.420 nan 0.000 0.276 214 P C -0.868 176.248 177.300 -0.307 0.000 1.244 214 P CA -0.418 62.528 63.100 -0.257 0.000 0.801 214 P CB 1.113 32.586 31.700 -0.378 0.000 1.006 215 N N 0.289 118.821 118.700 -0.281 0.000 2.732 215 N HA 0.080 4.816 4.740 -0.006 0.000 0.259 215 N C 0.544 175.969 175.510 -0.141 0.000 1.402 215 N CA -0.419 52.415 53.050 -0.361 0.000 0.829 215 N CB 1.743 39.701 38.487 -0.881 0.000 1.495 215 N HN 0.240 nan 8.380 nan 0.000 0.511 216 E N -0.019 120.118 120.200 -0.106 0.000 2.299 216 E HA -0.052 4.295 4.350 -0.006 0.000 0.193 216 E C 1.126 177.741 176.600 0.025 0.000 0.998 216 E CA 0.942 57.331 56.400 -0.017 0.000 0.851 216 E CB -0.023 29.671 29.700 -0.010 0.000 0.795 216 E HN 0.571 nan 8.360 nan 0.000 0.492 217 T N -1.132 113.434 114.554 0.020 0.000 3.054 217 T HA -0.059 4.288 4.350 -0.006 0.000 0.259 217 T C 0.538 175.358 174.700 0.199 0.000 1.092 217 T CA 0.351 62.506 62.100 0.093 0.000 1.121 217 T CB 0.001 68.924 68.868 0.092 0.000 0.912 217 T HN 0.149 nan 8.240 nan 0.000 0.489 218 H N 1.115 120.224 119.070 0.066 0.000 2.360 218 H HA 0.367 4.920 4.556 -0.005 0.000 0.233 218 H C 0.844 176.232 175.328 0.099 0.000 1.473 218 H CA -0.399 55.730 56.048 0.135 0.000 1.352 218 H CB 0.071 29.972 29.762 0.232 0.000 1.493 218 H HN 0.233 nan 8.280 nan 0.000 0.533 219 L N 0.915 122.250 121.223 0.186 0.000 2.313 219 L HA -0.100 4.237 4.340 -0.006 0.000 0.214 219 L C 1.829 178.765 176.870 0.111 0.000 1.119 219 L CA 0.663 55.579 54.840 0.126 0.000 0.809 219 L CB -0.062 42.071 42.059 0.123 0.000 0.933 219 L HN 0.589 nan 8.230 nan 0.000 0.449 220 D N -1.278 119.189 120.400 0.111 0.000 2.349 220 D HA -0.155 4.481 4.640 -0.006 0.000 0.224 220 D C 1.443 177.772 176.300 0.048 0.000 1.029 220 D CA 0.396 54.450 54.000 0.089 0.000 0.879 220 D CB -0.319 40.539 40.800 0.098 0.000 0.906 220 D HN 0.264 nan 8.370 nan 0.000 0.528 221 N N 0.761 119.370 118.700 -0.153 0.000 2.376 221 N HA 0.001 4.738 4.740 -0.006 0.000 0.177 221 N C 1.813 177.347 175.510 0.040 0.000 1.024 221 N CA 1.100 54.031 53.050 -0.198 0.000 0.893 221 N CB -0.007 38.135 38.487 -0.575 0.000 0.980 221 N HN 0.141 nan 8.380 nan 0.000 0.439 222 A N 0.270 123.160 122.820 0.117 0.000 2.015 222 A HA -0.021 4.295 4.320 -0.006 0.000 0.219 222 A C 1.986 179.745 177.584 0.290 0.000 1.163 222 A CA 0.851 53.075 52.037 0.312 0.000 0.646 222 A CB -0.617 18.631 19.000 0.412 0.000 0.806 222 A HN 0.400 nan 8.150 nan 0.000 0.448 223 I N -0.746 119.923 120.570 0.166 0.000 2.406 223 I HA -0.079 4.087 4.170 -0.006 0.000 0.249 223 I C 2.605 178.671 176.117 -0.085 0.000 1.122 223 I CA 0.921 62.261 61.300 0.066 0.000 1.431 223 I CB -0.522 37.557 38.000 0.133 0.000 1.087 223 I HN 0.343 nan 8.210 nan 0.000 0.424 224 G N 1.649 110.412 108.800 -0.061 0.000 2.403 224 G HA2 -0.123 3.833 3.960 -0.006 0.000 0.216 224 G HA3 -0.123 3.833 3.960 -0.006 0.000 0.216 224 G C 1.565 176.313 174.900 -0.253 0.000 1.154 224 G CA 0.328 45.164 45.100 -0.439 0.000 0.784 224 G HN 0.181 nan 8.290 nan 0.000 0.538 225 I N 2.324 122.848 120.570 -0.076 0.000 2.676 225 I HA -0.069 4.097 4.170 -0.006 0.000 0.259 225 I C 2.753 178.850 176.117 -0.033 0.000 1.194 225 I CA 1.495 62.757 61.300 -0.062 0.000 1.473 225 I CB -0.842 36.989 38.000 -0.281 0.000 1.096 225 I HN 0.326 nan 8.210 nan 0.000 0.443 226 S N -0.113 115.547 115.700 -0.067 0.000 2.528 226 S HA 0.032 4.498 4.470 -0.006 0.000 0.219 226 S C 1.680 176.048 174.600 -0.387 0.000 0.985 226 S CA 0.058 58.089 58.200 -0.281 0.000 0.914 226 S CB -0.027 62.942 63.200 -0.386 0.000 0.776 226 S HN 0.325 nan 8.310 nan 0.000 0.526 227 L N -0.007 120.948 121.223 -0.448 0.000 2.435 227 L HA 0.558 4.894 4.340 -0.006 0.000 0.195 227 L C -0.135 176.429 176.870 -0.510 0.000 1.072 227 L CA 0.417 54.910 54.840 -0.580 0.000 0.833 227 L CB -0.235 41.294 42.059 -0.883 0.000 1.081 227 L HN 0.277 nan 8.230 nan 0.000 0.485 228 F N 0.466 120.301 119.950 -0.191 0.000 2.495 228 F HA 0.472 4.996 4.527 -0.005 0.000 0.365 228 F C 0.997 176.733 175.800 -0.107 0.000 1.090 228 F CA 0.082 57.993 58.000 -0.148 0.000 1.235 228 F CB 0.306 39.214 39.000 -0.154 0.000 1.119 228 F HN 0.103 nan 8.300 nan 0.000 0.562 229 G N 1.948 110.745 108.800 -0.005 0.000 2.605 229 G HA2 0.446 4.402 3.960 -0.006 0.000 0.296 229 G HA3 0.446 4.402 3.960 -0.006 0.000 0.296 229 G C -1.728 173.018 174.900 -0.257 0.000 1.304 229 G CA -0.833 44.054 45.100 -0.356 0.000 0.941 229 G HN 0.398 nan 8.290 nan 0.000 0.475 230 D N -0.625 119.535 120.400 -0.400 0.000 2.313 230 D HA 0.640 5.276 4.640 -0.006 0.000 0.247 230 D C 0.601 176.830 176.300 -0.117 0.000 1.094 230 D CA 0.640 54.540 54.000 -0.166 0.000 0.925 230 D CB 1.719 42.453 40.800 -0.109 0.000 1.188 230 D HN 0.796 nan 8.370 nan 0.000 0.430 231 G N -1.227 107.543 108.800 -0.050 0.000 2.338 231 G HA2 0.609 4.566 3.960 -0.006 0.000 0.295 231 G HA3 0.609 4.566 3.960 -0.006 0.000 0.295 231 G C -1.993 172.928 174.900 0.034 0.000 1.461 231 G CA -0.299 44.800 45.100 -0.002 0.000 0.817 231 G HN 0.586 nan 8.290 nan 0.000 0.556 232 A N -0.937 121.943 122.820 0.100 0.000 2.486 232 A HA 1.073 5.389 4.320 -0.006 0.000 0.300 232 A C -0.283 177.281 177.584 -0.034 0.000 1.048 232 A CA 0.165 52.205 52.037 0.004 0.000 0.696 232 A CB 1.663 20.635 19.000 -0.047 0.000 1.278 232 A HN 2.506 nan 8.150 nan 0.000 0.405 233 A N 0.543 123.295 122.820 -0.113 0.000 2.422 233 A HA 0.949 5.265 4.320 -0.006 0.000 0.302 233 A C -0.362 177.100 177.584 -0.204 0.000 1.041 233 A CA 0.059 51.975 52.037 -0.201 0.000 0.708 233 A CB 1.455 20.367 19.000 -0.146 0.000 1.257 233 A HN 2.514 nan 8.150 nan 0.000 0.414 234 A N 1.420 124.115 122.820 -0.208 0.000 2.449 234 A HA 0.831 5.148 4.320 -0.006 0.000 0.302 234 A C -1.447 176.030 177.584 -0.179 0.000 1.048 234 A CA -0.381 51.545 52.037 -0.185 0.000 0.708 234 A CB 0.975 19.881 19.000 -0.156 0.000 1.274 234 A HN 0.938 nan 8.150 nan 0.000 0.410 235 L N 1.981 123.096 121.223 -0.179 0.000 2.371 235 L HA 0.604 4.941 4.340 -0.006 0.000 0.262 235 L C -0.692 176.041 176.870 -0.229 0.000 1.006 235 L CA -0.334 54.396 54.840 -0.184 0.000 0.818 235 L CB 1.925 43.885 42.059 -0.165 0.000 1.354 235 L HN 0.527 nan 8.230 nan 0.000 0.415 236 I N 3.203 123.601 120.570 -0.286 0.000 2.362 236 I HA 0.474 4.640 4.170 -0.006 0.000 0.289 236 I C -0.428 175.484 176.117 -0.341 0.000 0.994 236 I CA -0.202 60.827 61.300 -0.451 0.000 1.158 236 I CB 1.405 38.905 38.000 -0.834 0.000 1.315 236 I HN 0.469 nan 8.210 nan 0.000 0.451 237 I N 4.904 125.301 120.570 -0.288 0.000 2.509 237 I HA 0.763 4.930 4.170 -0.006 0.000 0.293 237 I C 0.208 176.222 176.117 -0.171 0.000 1.020 237 I CA -0.321 60.865 61.300 -0.190 0.000 1.088 237 I CB 2.430 40.342 38.000 -0.146 0.000 1.267 237 I HN 0.666 nan 8.210 nan 0.000 0.430 238 G N 2.884 111.617 108.800 -0.111 0.000 2.632 238 G HA2 0.500 4.456 3.960 -0.006 0.000 0.292 238 G HA3 0.500 4.456 3.960 -0.006 0.000 0.292 238 G C -1.616 173.263 174.900 -0.034 0.000 1.465 238 G CA -0.400 44.659 45.100 -0.068 0.000 0.824 238 G HN 0.448 nan 8.290 nan 0.000 0.509 239 S N 0.187 115.873 115.700 -0.023 0.000 2.672 239 S HA 0.549 5.015 4.470 -0.006 0.000 0.276 239 S C -0.520 174.086 174.600 0.011 0.000 1.207 239 S CA -0.318 57.876 58.200 -0.010 0.000 1.002 239 S CB 0.966 64.157 63.200 -0.016 0.000 0.998 239 S HN 0.720 nan 8.310 nan 0.000 0.542 240 D N 0.691 121.098 120.400 0.012 0.000 2.927 240 D HA -0.094 4.542 4.640 -0.006 0.000 0.236 240 D C -2.613 173.706 176.300 0.031 0.000 1.163 240 D CA 0.118 54.130 54.000 0.019 0.000 0.801 240 D CB -1.562 39.251 40.800 0.020 0.000 0.975 240 D HN 0.233 nan 8.370 nan 0.000 0.413 241 P HA 0.088 nan 4.420 nan 0.000 0.265 241 P C 0.643 177.965 177.300 0.037 0.000 1.193 241 P CA -0.186 62.940 63.100 0.043 0.000 0.765 241 P CB 0.530 32.246 31.700 0.027 0.000 0.823 242 I N 4.122 124.720 120.570 0.046 0.000 2.421 242 I HA 0.121 4.288 4.170 -0.006 0.000 0.291 242 I C 1.119 177.244 176.117 0.013 0.000 1.089 242 I CA -0.457 60.858 61.300 0.025 0.000 1.354 242 I CB 0.056 38.066 38.000 0.018 0.000 1.413 242 I HN 0.352 nan 8.210 nan 0.000 0.513 243 I N 6.959 127.533 120.570 0.008 0.000 2.668 243 I HA 0.076 4.242 4.170 -0.006 0.000 0.285 243 I C 1.349 177.464 176.117 -0.004 0.000 1.168 243 I CA 1.126 62.428 61.300 0.003 0.000 1.424 243 I CB 0.231 38.233 38.000 0.003 0.000 1.377 243 I HN 0.951 nan 8.210 nan 0.000 0.560 244 G N 4.101 112.898 108.800 -0.005 0.000 2.199 244 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.254 244 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.254 244 G C 0.434 175.321 174.900 -0.022 0.000 0.982 244 G CA 0.380 45.473 45.100 -0.012 0.000 0.632 244 G HN 0.556 nan 8.290 nan 0.000 0.529 245 V N -0.208 119.691 119.914 -0.025 0.000 2.948 245 V HA 0.309 4.425 4.120 -0.006 0.000 0.234 245 V C 1.170 177.239 176.094 -0.042 0.000 1.205 245 V CA 1.382 63.651 62.300 -0.052 0.000 1.234 245 V CB 0.340 32.120 31.823 -0.072 0.000 1.020 245 V HN 0.404 nan 8.190 nan 0.000 0.491 246 E N 0.723 120.924 120.200 0.001 0.000 2.250 246 E HA 0.394 4.741 4.350 -0.006 0.000 0.269 246 E C -0.631 175.993 176.600 0.041 0.000 1.018 246 E CA -0.585 55.851 56.400 0.060 0.000 0.873 246 E CB 1.127 30.909 29.700 0.135 0.000 1.134 246 E HN 0.073 nan 8.360 nan 0.000 0.403 247 K N 3.114 123.539 120.400 0.042 0.000 2.484 247 K HA 0.268 4.584 4.320 -0.006 0.000 0.226 247 K C -2.521 174.024 176.600 -0.091 0.000 1.031 247 K CA -1.891 54.389 56.287 -0.011 0.000 1.026 247 K CB 1.236 33.730 32.500 -0.010 0.000 1.412 247 K HN 0.346 nan 8.250 nan 0.000 0.492 248 P HA 0.101 nan 4.420 nan 0.000 0.271 248 P C 0.054 177.176 177.300 -0.297 0.000 1.226 248 P CA 0.040 63.061 63.100 -0.132 0.000 0.765 248 P CB 1.000 32.665 31.700 -0.060 0.000 0.835 249 M N 2.147 121.483 119.600 -0.439 0.000 2.971 249 M HA 0.224 4.700 4.480 -0.006 0.000 0.238 249 M C -0.014 175.773 176.300 -0.854 0.000 1.582 249 M CA 0.964 55.736 55.300 -0.880 0.000 1.223 249 M CB 0.432 32.340 32.600 -1.153 0.000 1.238 249 M HN 0.106 nan 8.290 nan 0.000 0.568 250 F N 1.083 120.924 119.950 -0.182 0.000 2.539 250 F HA 0.363 4.887 4.527 -0.005 0.000 0.318 250 F C -0.390 175.371 175.800 -0.064 0.000 1.135 250 F CA -1.008 56.934 58.000 -0.097 0.000 0.915 250 F CB 1.334 40.301 39.000 -0.055 0.000 1.176 250 F HN -0.089 nan 8.300 nan 0.000 0.440 251 E N 3.999 124.271 120.200 0.121 0.000 2.200 251 E HA 0.400 4.746 4.350 -0.006 0.000 0.283 251 E C -0.604 176.049 176.600 0.088 0.000 1.015 251 E CA -0.473 55.975 56.400 0.080 0.000 0.819 251 E CB 1.743 31.487 29.700 0.074 0.000 1.081 251 E HN 0.494 nan 8.360 nan 0.000 0.397 252 I N 4.199 124.802 120.570 0.054 0.000 2.256 252 I HA 0.003 4.169 4.170 -0.006 0.000 0.294 252 I C 1.003 177.142 176.117 0.037 0.000 1.127 252 I CA -0.169 61.154 61.300 0.037 0.000 1.247 252 I CB 0.408 38.411 38.000 0.004 0.000 1.460 252 I HN 0.448 nan 8.210 nan 0.000 0.511 253 V N 3.932 123.888 119.914 0.070 0.000 2.407 253 V HA -0.106 4.010 4.120 -0.006 0.000 0.245 253 V C 0.730 176.848 176.094 0.040 0.000 1.041 253 V CA 0.911 63.264 62.300 0.090 0.000 1.040 253 V CB 0.249 32.214 31.823 0.236 0.000 0.671 253 V HN 0.833 nan 8.190 nan 0.000 0.455 254 C N 0.689 119.996 119.300 0.011 0.000 2.701 254 C HA 0.646 5.103 4.460 -0.006 0.000 0.336 254 C C -0.243 174.732 174.990 -0.026 0.000 1.123 254 C CA -0.136 58.869 59.018 -0.020 0.000 1.326 254 C CB 0.914 28.621 27.740 -0.054 0.000 1.833 254 C HN 0.570 nan 8.230 nan 0.000 0.473 255 T N 2.413 116.956 114.554 -0.019 0.000 2.890 255 T HA 0.628 4.974 4.350 -0.006 0.000 0.295 255 T C -1.256 173.440 174.700 -0.007 0.000 0.993 255 T CA -0.648 61.444 62.100 -0.013 0.000 0.979 255 T CB 0.990 69.854 68.868 -0.008 0.000 0.967 255 T HN 0.768 nan 8.240 nan 0.000 0.441 256 K N 2.551 122.950 120.400 -0.002 0.000 2.427 256 K HA 0.425 4.741 4.320 -0.006 0.000 0.252 256 K C -0.932 175.671 176.600 0.005 0.000 0.931 256 K CA -0.784 55.505 56.287 0.004 0.000 0.793 256 K CB 3.163 35.668 32.500 0.008 0.000 1.211 256 K HN 0.660 nan 8.250 nan 0.000 0.426 257 Q N 1.660 121.461 119.800 0.001 0.000 2.282 257 Q HA 0.356 4.692 4.340 -0.006 0.000 0.260 257 Q C -1.199 174.787 176.000 -0.023 0.000 0.964 257 Q CA -0.310 55.482 55.803 -0.018 0.000 0.880 257 Q CB 1.681 30.410 28.738 -0.016 0.000 1.286 257 Q HN 0.554 nan 8.270 nan 0.000 0.445 258 T N 2.197 116.729 114.554 -0.037 0.000 2.886 258 T HA 0.430 4.776 4.350 -0.006 0.000 0.292 258 T C -1.073 173.600 174.700 -0.046 0.000 1.012 258 T CA -0.496 61.590 62.100 -0.022 0.000 0.982 258 T CB 1.617 70.491 68.868 0.010 0.000 1.018 258 T HN 0.371 nan 8.240 nan 0.000 0.451 259 V N 4.148 124.042 119.914 -0.033 0.000 2.398 259 V HA 0.415 4.532 4.120 -0.006 0.000 0.286 259 V C -0.321 175.768 176.094 -0.008 0.000 1.026 259 V CA -0.959 61.321 62.300 -0.034 0.000 0.868 259 V CB 1.392 33.198 31.823 -0.029 0.000 0.982 259 V HN 0.716 nan 8.190 nan 0.000 0.443 260 I N 7.984 128.554 120.570 -0.001 0.000 2.337 260 I HA 0.296 4.463 4.170 -0.006 0.000 0.291 260 I C -1.845 174.277 176.117 0.008 0.000 1.046 260 I CA -2.857 58.449 61.300 0.009 0.000 1.324 260 I CB 0.902 38.911 38.000 0.016 0.000 1.409 260 I HN 0.404 nan 8.210 nan 0.000 0.494 261 P HA 0.031 nan 4.420 nan 0.000 0.269 261 P C -0.083 177.222 177.300 0.007 0.000 1.209 261 P CA 0.037 63.142 63.100 0.007 0.000 0.776 261 P CB 0.440 32.144 31.700 0.007 0.000 0.876 262 N N -0.144 118.559 118.700 0.006 0.000 2.725 262 N HA -0.135 4.602 4.740 -0.006 0.000 0.249 262 N C 0.201 175.715 175.510 0.007 0.000 1.103 262 N CA 1.576 54.629 53.050 0.004 0.000 0.707 262 N CB -2.080 36.409 38.487 0.004 0.000 1.043 262 N HN 0.694 nan 8.380 nan 0.000 0.553 263 T N -4.166 110.395 114.554 0.011 0.000 3.339 263 T HA 0.224 4.571 4.350 -0.006 0.000 0.292 263 T C 0.937 175.654 174.700 0.029 0.000 1.012 263 T CA -0.348 61.764 62.100 0.021 0.000 0.937 263 T CB 0.991 69.874 68.868 0.025 0.000 1.164 263 T HN 0.222 nan 8.240 nan 0.000 0.509 264 E N 2.149 122.356 120.200 0.012 0.000 2.150 264 E HA -0.164 4.183 4.350 -0.006 0.000 0.193 264 E C 1.546 178.135 176.600 -0.018 0.000 0.985 264 E CA 1.513 57.917 56.400 0.005 0.000 0.814 264 E CB 0.008 29.697 29.700 -0.018 0.000 0.752 264 E HN 0.752 nan 8.360 nan 0.000 0.466 265 D N -0.096 120.285 120.400 -0.032 0.000 2.363 265 D HA -0.083 4.554 4.640 -0.006 0.000 0.226 265 D C 1.730 178.107 176.300 0.128 0.000 1.020 265 D CA 0.257 54.233 54.000 -0.039 0.000 0.892 265 D CB 0.286 41.062 40.800 -0.040 0.000 0.900 265 D HN 0.139 nan 8.370 nan 0.000 0.531 266 V N 1.043 121.029 119.914 0.120 0.000 2.256 266 V HA -0.018 4.099 4.120 -0.006 0.000 0.240 266 V C 1.483 177.661 176.094 0.140 0.000 1.036 266 V CA 0.846 63.215 62.300 0.116 0.000 1.008 266 V CB -0.097 31.772 31.823 0.076 0.000 0.648 266 V HN 0.148 nan 8.190 nan 0.000 0.453 267 I N 0.970 121.634 120.570 0.156 0.000 2.410 267 I HA 0.494 4.661 4.170 -0.006 0.000 0.286 267 I C -0.818 175.415 176.117 0.192 0.000 1.009 267 I CA -0.428 60.935 61.300 0.105 0.000 1.111 267 I CB 1.249 39.334 38.000 0.143 0.000 1.262 267 I HN 0.560 nan 8.210 nan 0.000 0.443 268 H N 4.837 123.893 119.070 -0.024 0.000 2.954 268 H HA 0.797 5.349 4.556 -0.007 0.000 0.361 268 H C -1.909 173.354 175.328 -0.108 0.000 1.122 268 H CA -1.031 54.994 56.048 -0.038 0.000 1.217 268 H CB 1.466 31.205 29.762 -0.038 0.000 1.776 268 H HN 0.307 nan 8.280 nan 0.000 0.533 269 L N 3.313 124.486 121.223 -0.083 0.000 2.381 269 L HA 0.443 4.780 4.340 -0.006 0.000 0.268 269 L C -0.751 176.039 176.870 -0.133 0.000 0.997 269 L CA -0.644 54.129 54.840 -0.111 0.000 0.818 269 L CB 1.939 44.031 42.059 0.055 0.000 1.310 269 L HN 0.746 nan 8.230 nan 0.000 0.416 270 H N 2.680 121.877 119.070 0.212 0.000 2.538 270 H HA 0.473 5.025 4.556 -0.006 0.000 0.353 270 H C -1.079 174.307 175.328 0.097 0.000 1.109 270 H CA -0.855 55.290 56.048 0.162 0.000 1.192 270 H CB 2.651 32.534 29.762 0.202 0.000 1.555 270 H HN 0.345 nan 8.280 nan 0.000 0.518 271 L N 4.486 125.816 121.223 0.179 0.000 2.268 271 L HA 0.290 4.627 4.340 -0.006 0.000 0.289 271 L C -0.121 176.791 176.870 0.071 0.000 1.064 271 L CA -0.188 54.702 54.840 0.083 0.000 0.824 271 L CB -0.268 41.810 42.059 0.031 0.000 1.202 271 L HN 0.440 nan 8.230 nan 0.000 0.433 272 R N 2.893 123.428 120.500 0.059 0.000 3.055 272 R HA 0.350 4.686 4.340 -0.006 0.000 0.231 272 R C 0.670 176.972 176.300 0.005 0.000 1.443 272 R CA -0.726 55.395 56.100 0.035 0.000 1.063 272 R CB 0.281 30.610 30.300 0.048 0.000 1.514 272 R HN 0.503 nan 8.270 nan 0.000 0.510 273 E N 0.529 120.725 120.200 -0.006 0.000 2.338 273 E HA -0.097 4.250 4.350 -0.006 0.000 0.197 273 E C 0.654 177.238 176.600 -0.027 0.000 1.007 273 E CA 1.540 57.929 56.400 -0.017 0.000 0.849 273 E CB 0.083 29.772 29.700 -0.018 0.000 0.774 273 E HN 0.630 nan 8.360 nan 0.000 0.506 274 T N -2.702 111.832 114.554 -0.034 0.000 3.105 274 T HA 0.449 4.795 4.350 -0.006 0.000 0.253 274 T C 0.868 175.543 174.700 -0.041 0.000 1.047 274 T CA -0.074 61.993 62.100 -0.055 0.000 0.944 274 T CB 0.662 69.471 68.868 -0.098 0.000 1.016 274 T HN 0.247 nan 8.240 nan 0.000 0.544 275 G N 1.821 110.607 108.800 -0.024 0.000 2.508 275 G HA2 -0.090 3.866 3.960 -0.006 0.000 0.220 275 G HA3 -0.090 3.866 3.960 -0.006 0.000 0.220 275 G C -0.554 174.348 174.900 0.002 0.000 1.287 275 G CA -0.389 44.699 45.100 -0.019 0.000 0.916 275 G HN 0.611 nan 8.290 nan 0.000 0.574 276 M N 1.113 120.713 119.600 -0.001 0.000 2.146 276 M HA 0.655 5.131 4.480 -0.006 0.000 0.352 276 M C 0.275 176.594 176.300 0.032 0.000 1.343 276 M CA -0.117 55.193 55.300 0.018 0.000 1.115 276 M CB 0.566 33.160 32.600 -0.011 0.000 1.657 276 M HN 0.464 nan 8.290 nan 0.000 0.471 277 M N 6.194 125.824 119.600 0.051 0.000 2.061 277 M HA 0.282 4.759 4.480 -0.006 0.000 0.346 277 M C -1.074 175.136 176.300 -0.149 0.000 1.112 277 M CA -0.334 54.956 55.300 -0.016 0.000 1.021 277 M CB 0.008 32.641 32.600 0.055 0.000 1.530 277 M HN 0.612 nan 8.290 nan 0.000 0.437 278 F N 4.798 124.557 119.950 -0.319 0.000 2.411 278 F HA 0.472 4.995 4.527 -0.007 0.000 0.350 278 F C -1.464 174.036 175.800 -0.500 0.000 1.114 278 F CA -0.353 57.473 58.000 -0.290 0.000 1.135 278 F CB 0.522 39.468 39.000 -0.089 0.000 1.120 278 F HN 0.410 nan 8.300 nan 0.000 0.495 279 Y N 6.811 126.655 120.300 -0.761 0.000 2.346 279 Y HA 0.591 5.136 4.550 -0.008 0.000 0.332 279 Y C -1.226 174.139 175.900 -0.892 0.000 0.985 279 Y CA -1.106 56.558 58.100 -0.726 0.000 1.112 279 Y CB 1.801 39.736 38.460 -0.876 0.000 1.170 279 Y HN 0.571 nan 8.280 nan 0.000 0.447 280 L N 3.901 124.847 121.223 -0.462 0.000 2.439 280 L HA 0.686 5.023 4.340 -0.006 0.000 0.270 280 L C -0.295 176.547 176.870 -0.047 0.000 0.972 280 L CA -0.447 54.225 54.840 -0.280 0.000 0.836 280 L CB 1.641 43.542 42.059 -0.263 0.000 1.255 280 L HN 0.605 nan 8.230 nan 0.000 0.404 281 S N 3.203 118.909 115.700 0.011 0.000 2.632 281 S HA 0.519 4.986 4.470 -0.006 0.000 0.271 281 S C -0.149 174.477 174.600 0.043 0.000 1.260 281 S CA -0.752 57.477 58.200 0.049 0.000 1.010 281 S CB 0.891 64.131 63.200 0.066 0.000 0.965 281 S HN 0.605 nan 8.310 nan 0.000 0.534 282 K N 1.062 121.490 120.400 0.046 0.000 2.363 282 K HA 0.434 4.750 4.320 -0.006 0.000 0.289 282 K C 0.861 177.479 176.600 0.031 0.000 1.063 282 K CA 0.471 56.782 56.287 0.039 0.000 0.967 282 K CB 0.250 32.774 32.500 0.040 0.000 0.987 282 K HN 1.019 nan 8.250 nan 0.000 0.473 283 G N 1.322 110.137 108.800 0.025 0.000 2.321 283 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.174 283 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.174 283 G C 0.870 175.776 174.900 0.011 0.000 1.008 283 G CA 0.134 45.243 45.100 0.016 0.000 0.739 283 G HN 0.577 nan 8.290 nan 0.000 0.502 284 S N 0.603 116.314 115.700 0.019 0.000 2.382 284 S HA -0.014 4.452 4.470 -0.006 0.000 0.228 284 S C 0.124 174.712 174.600 -0.021 0.000 1.027 284 S CA 1.774 59.985 58.200 0.017 0.000 0.991 284 S CB -0.811 62.420 63.200 0.051 0.000 0.823 284 S HN 0.346 nan 8.310 nan 0.000 0.469 285 P HA 0.111 nan 4.420 nan 0.000 0.221 285 P C 1.265 178.517 177.300 -0.079 0.000 1.150 285 P CA 0.891 63.949 63.100 -0.070 0.000 0.800 285 P CB -0.107 31.565 31.700 -0.047 0.000 0.787 286 M N -1.699 117.872 119.600 -0.048 0.000 2.156 286 M HA -0.075 4.402 4.480 -0.006 0.000 0.264 286 M C 1.926 178.199 176.300 -0.046 0.000 1.067 286 M CA 1.824 57.099 55.300 -0.042 0.000 1.131 286 M CB -1.781 30.805 32.600 -0.022 0.000 1.368 286 M HN -0.170 nan 8.290 nan 0.000 0.416 287 T N 0.632 115.163 114.554 -0.038 0.000 2.708 287 T HA -0.045 4.301 4.350 -0.006 0.000 0.266 287 T C 1.902 176.568 174.700 -0.056 0.000 1.037 287 T CA 1.370 63.452 62.100 -0.030 0.000 1.146 287 T CB -0.389 68.474 68.868 -0.009 0.000 0.865 287 T HN 0.267 nan 8.240 nan 0.000 0.435 288 I N 1.830 122.336 120.570 -0.107 0.000 2.142 288 I HA -0.197 3.970 4.170 -0.006 0.000 0.240 288 I C 2.853 178.847 176.117 -0.205 0.000 1.078 288 I CA 1.495 62.671 61.300 -0.206 0.000 1.343 288 I CB -0.419 37.329 38.000 -0.420 0.000 1.046 288 I HN 0.320 nan 8.210 nan 0.000 0.405 289 S N 0.742 116.333 115.700 -0.182 0.000 2.383 289 S HA -0.134 4.333 4.470 -0.006 0.000 0.227 289 S C 1.739 176.287 174.600 -0.087 0.000 1.026 289 S CA 1.139 59.256 58.200 -0.139 0.000 0.981 289 S CB -0.529 62.601 63.200 -0.116 0.000 0.818 289 S HN 0.394 nan 8.310 nan 0.000 0.472 290 N N 2.327 120.990 118.700 -0.063 0.000 2.459 290 N HA 0.093 4.830 4.740 -0.006 0.000 0.181 290 N C 0.883 176.380 175.510 -0.021 0.000 1.046 290 N CA 0.693 53.721 53.050 -0.035 0.000 0.904 290 N CB -0.391 38.082 38.487 -0.024 0.000 0.964 290 N HN 0.569 nan 8.380 nan 0.000 0.444 291 N N -0.294 118.392 118.700 -0.023 0.000 2.197 291 N HA 0.020 4.757 4.740 -0.006 0.000 0.201 291 N C 1.471 176.989 175.510 0.014 0.000 1.148 291 N CA 0.006 53.057 53.050 0.001 0.000 0.883 291 N CB 0.936 39.429 38.487 0.010 0.000 1.012 291 N HN -0.044 nan 8.380 nan 0.000 0.507 292 V N 1.816 121.727 119.914 -0.006 0.000 2.407 292 V HA -0.201 3.916 4.120 -0.006 0.000 0.248 292 V C 2.259 178.341 176.094 -0.020 0.000 1.055 292 V CA 1.918 64.232 62.300 0.023 0.000 1.049 292 V CB -0.129 31.700 31.823 0.010 0.000 0.662 292 V HN 0.248 nan 8.190 nan 0.000 0.455 293 E N -0.421 119.739 120.200 -0.066 0.000 2.110 293 E HA -0.171 4.176 4.350 -0.006 0.000 0.193 293 E C 2.152 178.782 176.600 0.049 0.000 0.988 293 E CA 1.236 57.591 56.400 -0.074 0.000 0.804 293 E CB -0.289 29.405 29.700 -0.009 0.000 0.745 293 E HN 0.694 nan 8.360 nan 0.000 0.458 294 A N 0.070 122.925 122.820 0.058 0.000 1.969 294 A HA -0.163 4.153 4.320 -0.006 0.000 0.218 294 A C 2.350 179.990 177.584 0.092 0.000 1.169 294 A CA 1.194 53.279 52.037 0.080 0.000 0.635 294 A CB -0.645 18.389 19.000 0.058 0.000 0.810 294 A HN 0.482 nan 8.150 nan 0.000 0.445 295 C N -0.877 118.472 119.300 0.083 0.000 2.457 295 C HA 0.056 4.512 4.460 -0.006 0.000 0.278 295 C C 2.591 177.660 174.990 0.131 0.000 1.309 295 C CA 0.764 59.839 59.018 0.095 0.000 1.735 295 C CB -1.379 26.420 27.740 0.097 0.000 1.992 295 C HN 0.621 nan 8.230 nan 0.000 0.493 296 L N 0.325 121.631 121.223 0.139 0.000 2.072 296 L HA -0.081 4.256 4.340 -0.006 0.000 0.205 296 L C 2.361 179.494 176.870 0.437 0.000 1.079 296 L CA 1.454 56.441 54.840 0.245 0.000 0.752 296 L CB -0.491 41.564 42.059 -0.006 0.000 0.906 296 L HN 0.303 nan 8.230 nan 0.000 0.436 297 I N 0.022 120.795 120.570 0.339 0.000 2.286 297 I HA -0.291 3.875 4.170 -0.006 0.000 0.248 297 I C 2.187 178.453 176.117 0.249 0.000 1.115 297 I CA 1.363 62.851 61.300 0.313 0.000 1.392 297 I CB -0.278 37.855 38.000 0.221 0.000 1.065 297 I HN 0.291 nan 8.210 nan 0.000 0.418 298 D N 0.455 120.966 120.400 0.185 0.000 2.117 298 D HA -0.168 4.469 4.640 -0.006 0.000 0.198 298 D C 2.189 178.558 176.300 0.115 0.000 0.982 298 D CA 0.992 55.067 54.000 0.125 0.000 0.828 298 D CB 0.027 40.881 40.800 0.089 0.000 0.967 298 D HN 0.068 nan 8.370 nan 0.000 0.464 299 V N -0.629 119.362 119.914 0.128 0.000 2.515 299 V HA -0.126 3.990 4.120 -0.006 0.000 0.250 299 V C 1.847 177.920 176.094 -0.034 0.000 1.058 299 V CA 1.326 63.645 62.300 0.033 0.000 1.064 299 V CB -0.476 31.343 31.823 -0.007 0.000 0.675 299 V HN 0.183 nan 8.190 nan 0.000 0.461 300 F N 0.320 120.289 119.950 0.031 0.000 2.187 300 F HA -0.015 4.508 4.527 -0.006 0.000 0.295 300 F C 2.402 178.180 175.800 -0.037 0.000 1.091 300 F CA 1.972 59.960 58.000 -0.021 0.000 1.308 300 F CB -0.272 38.733 39.000 0.008 0.000 1.030 300 F HN 0.005 nan 8.300 nan 0.000 0.487 301 K N -0.102 120.408 120.400 0.183 0.000 2.148 301 K HA -0.123 4.194 4.320 -0.006 0.000 0.204 301 K C 2.086 178.713 176.600 0.045 0.000 1.050 301 K CA 1.338 57.681 56.287 0.094 0.000 0.942 301 K CB -0.147 32.404 32.500 0.085 0.000 0.724 301 K HN 0.102 nan 8.250 nan 0.000 0.446 302 S N 0.339 116.060 115.700 0.034 0.000 2.442 302 S HA -0.095 4.372 4.470 -0.006 0.000 0.236 302 S C 1.452 176.046 174.600 -0.009 0.000 1.007 302 S CA 1.303 59.509 58.200 0.009 0.000 0.965 302 S CB 0.123 63.325 63.200 0.004 0.000 0.773 302 S HN 0.390 nan 8.310 nan 0.000 0.504 303 V N -2.438 117.459 119.914 -0.027 0.000 3.319 303 V HA 0.648 4.764 4.120 -0.006 0.000 0.317 303 V C 1.111 177.181 176.094 -0.041 0.000 1.411 303 V CA 0.118 62.392 62.300 -0.043 0.000 1.112 303 V CB -0.562 31.215 31.823 -0.076 0.000 1.031 303 V HN 0.383 nan 8.190 nan 0.000 0.448 304 G N 1.340 110.130 108.800 -0.017 0.000 2.155 304 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.257 304 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.257 304 G C -0.020 174.867 174.900 -0.021 0.000 0.983 304 G CA 0.617 45.710 45.100 -0.012 0.000 0.676 304 G HN 0.651 nan 8.290 nan 0.000 0.528 305 I N 1.576 122.135 120.570 -0.019 0.000 2.365 305 I HA 0.257 4.424 4.170 -0.006 0.000 0.291 305 I C 0.809 176.956 176.117 0.050 0.000 1.004 305 I CA -0.552 60.735 61.300 -0.020 0.000 1.311 305 I CB 1.348 39.283 38.000 -0.107 0.000 1.401 305 I HN -0.024 nan 8.210 nan 0.000 0.491 306 T N 7.553 122.082 114.554 -0.042 0.000 2.799 306 T HA 0.153 4.499 4.350 -0.006 0.000 0.296 306 T C -2.184 172.371 174.700 -0.241 0.000 0.947 306 T CA -0.756 61.285 62.100 -0.099 0.000 1.141 306 T CB 0.118 68.922 68.868 -0.106 0.000 0.891 306 T HN 0.328 nan 8.240 nan 0.000 0.533 307 P HA 0.149 nan 4.420 nan 0.000 0.266 307 P C -2.146 174.722 177.300 -0.719 0.000 1.195 307 P CA -1.092 61.541 63.100 -0.779 0.000 0.768 307 P CB -0.206 31.199 31.700 -0.491 0.000 0.838 308 P HA 0.067 nan 4.420 nan 0.000 0.271 308 P C 0.262 177.141 177.300 -0.701 0.000 1.218 308 P CA 0.118 62.848 63.100 -0.615 0.000 0.780 308 P CB 1.083 32.498 31.700 -0.474 0.000 0.901 309 E N 0.046 119.987 120.200 -0.430 0.000 2.204 309 E HA -0.112 4.235 4.350 -0.006 0.000 0.194 309 E C 0.260 176.637 176.600 -0.370 0.000 0.989 309 E CA 0.948 57.135 56.400 -0.356 0.000 0.824 309 E CB 0.129 29.707 29.700 -0.204 0.000 0.756 309 E HN 0.467 nan 8.360 nan 0.000 0.477 310 D N -1.466 118.734 120.400 -0.334 0.000 2.549 310 D HA 0.071 4.707 4.640 -0.006 0.000 0.251 310 D C -0.500 175.717 176.300 -0.139 0.000 1.153 310 D CA -0.634 53.251 54.000 -0.192 0.000 0.861 310 D CB 0.539 41.302 40.800 -0.061 0.000 1.207 310 D HN -0.021 nan 8.370 nan 0.000 0.543 311 W N 2.357 123.722 121.300 0.108 0.000 2.611 311 W HA 0.021 4.677 4.660 -0.005 0.000 0.251 311 W C 1.739 178.501 176.519 0.405 0.000 1.265 311 W CA -0.297 57.213 57.345 0.276 0.000 1.295 311 W CB 0.106 29.716 29.460 0.250 0.000 1.129 311 W HN 0.372 nan 8.180 nan 0.000 0.630 312 N N -0.212 118.727 118.700 0.399 0.000 2.512 312 N HA -0.082 4.654 4.740 -0.006 0.000 0.183 312 N C 1.302 177.002 175.510 0.318 0.000 1.073 312 N CA 0.954 54.213 53.050 0.348 0.000 0.911 312 N CB -0.109 38.491 38.487 0.187 0.000 0.964 312 N HN 0.067 nan 8.380 nan 0.000 0.447 313 S N 0.418 116.273 115.700 0.259 0.000 2.522 313 S HA 0.128 4.595 4.470 -0.006 0.000 0.227 313 S C 0.936 175.675 174.600 0.232 0.000 0.986 313 S CA 0.335 58.652 58.200 0.195 0.000 0.929 313 S CB 0.272 63.532 63.200 0.101 0.000 0.769 313 S HN 0.207 nan 8.310 nan 0.000 0.529 314 L N 1.105 122.488 121.223 0.268 0.000 2.322 314 L HA 0.598 4.935 4.340 -0.006 0.000 0.269 314 L C -0.306 176.536 176.870 -0.047 0.000 1.012 314 L CA -1.322 53.539 54.840 0.035 0.000 0.815 314 L CB 0.954 42.876 42.059 -0.230 0.000 1.295 314 L HN 0.185 nan 8.230 nan 0.000 0.438 315 F N -1.287 118.570 119.950 -0.155 0.000 2.377 315 F HA 0.663 5.186 4.527 -0.006 0.000 0.328 315 F C -1.128 174.456 175.800 -0.359 0.000 1.094 315 F CA -1.024 56.936 58.000 -0.067 0.000 1.093 315 F CB 0.587 39.634 39.000 0.078 0.000 1.214 315 F HN 0.205 nan 8.300 nan 0.000 0.518 316 W N 2.987 124.546 121.300 0.430 0.000 2.883 316 W HA 0.653 5.310 4.660 -0.006 0.000 0.335 316 W C -1.517 175.112 176.519 0.183 0.000 1.083 316 W CA -0.652 56.867 57.345 0.290 0.000 1.233 316 W CB 1.910 31.634 29.460 0.441 0.000 1.412 316 W HN 0.284 nan 8.180 nan 0.000 0.490 317 I N 5.264 125.992 120.570 0.264 0.000 2.833 317 I HA 0.200 4.366 4.170 -0.006 0.000 0.286 317 I C -2.209 173.912 176.117 0.006 0.000 1.287 317 I CA -1.835 59.520 61.300 0.091 0.000 1.046 317 I CB 0.431 38.441 38.000 0.016 0.000 1.612 317 I HN -0.064 nan 8.210 nan 0.000 0.585 318 P HA 0.143 nan 4.420 nan 0.000 0.288 318 P C -0.493 176.738 177.300 -0.116 0.000 1.267 318 P CA -0.353 62.661 63.100 -0.143 0.000 0.815 318 P CB 0.853 32.333 31.700 -0.365 0.000 0.989 319 H N 5.447 124.395 119.070 -0.204 0.000 3.046 319 H HA 0.102 4.654 4.556 -0.006 0.000 0.303 319 H C -1.661 173.724 175.328 0.095 0.000 1.002 319 H CA -1.363 54.637 56.048 -0.080 0.000 1.460 319 H CB 0.045 29.724 29.762 -0.139 0.000 1.493 319 H HN 0.204 nan 8.280 nan 0.000 0.559 320 P HA 0.101 nan 4.420 nan 0.000 0.225 320 P C 0.814 177.845 177.300 -0.448 0.000 1.813 320 P CA 0.050 62.933 63.100 -0.362 0.000 1.013 320 P CB 0.077 31.637 31.700 -0.233 0.000 1.961 321 G N 1.090 109.722 108.800 -0.280 0.000 2.470 321 G HA2 0.164 4.120 3.960 -0.006 0.000 0.220 321 G HA3 0.164 4.120 3.960 -0.006 0.000 0.220 321 G C 0.709 175.583 174.900 -0.042 0.000 1.121 321 G CA 0.559 45.661 45.100 0.004 0.000 0.766 321 G HN 0.688 nan 8.290 nan 0.000 0.553 322 G N -2.104 106.650 108.800 -0.077 0.000 2.325 322 G HA2 0.293 4.249 3.960 -0.006 0.000 0.297 322 G HA3 0.293 4.249 3.960 -0.006 0.000 0.297 322 G C 0.267 175.133 174.900 -0.056 0.000 1.448 322 G CA 0.092 45.139 45.100 -0.088 0.000 0.838 322 G HN 0.071 nan 8.290 nan 0.000 0.579 323 R N -0.060 120.409 120.500 -0.052 0.000 2.081 323 R HA -0.055 4.281 4.340 -0.006 0.000 0.235 323 R C 2.694 178.988 176.300 -0.010 0.000 1.131 323 R CA 2.480 58.568 56.100 -0.020 0.000 0.960 323 R CB -0.451 29.835 30.300 -0.023 0.000 0.856 323 R HN 0.711 nan 8.270 nan 0.000 0.436 324 A N 1.075 123.881 122.820 -0.025 0.000 1.933 324 A HA -0.121 4.196 4.320 -0.006 0.000 0.218 324 A C 2.174 179.742 177.584 -0.027 0.000 1.175 324 A CA 1.274 53.297 52.037 -0.023 0.000 0.628 324 A CB -0.413 18.571 19.000 -0.026 0.000 0.814 324 A HN 0.354 nan 8.150 nan 0.000 0.444 325 I N -0.377 120.172 120.570 -0.035 0.000 2.202 325 I HA -0.246 3.920 4.170 -0.006 0.000 0.242 325 I C 2.352 178.456 176.117 -0.023 0.000 1.091 325 I CA 1.077 62.333 61.300 -0.073 0.000 1.368 325 I CB -0.317 37.632 38.000 -0.086 0.000 1.058 325 I HN 0.292 nan 8.210 nan 0.000 0.410 326 L N 0.140 121.389 121.223 0.042 0.000 2.056 326 L HA -0.220 4.116 4.340 -0.006 0.000 0.207 326 L C 2.167 179.167 176.870 0.217 0.000 1.078 326 L CA 1.212 56.160 54.840 0.179 0.000 0.749 326 L CB -0.729 41.421 42.059 0.151 0.000 0.901 326 L HN 0.252 nan 8.230 nan 0.000 0.433 327 D N -0.145 120.305 120.400 0.083 0.000 2.097 327 D HA -0.190 4.447 4.640 -0.006 0.000 0.195 327 D C 2.327 178.616 176.300 -0.018 0.000 0.989 327 D CA 1.199 55.212 54.000 0.022 0.000 0.827 327 D CB -0.115 40.684 40.800 -0.001 0.000 0.966 327 D HN 0.383 nan 8.370 nan 0.000 0.456 328 Q N -0.023 119.763 119.800 -0.023 0.000 2.172 328 Q HA -0.031 4.305 4.340 -0.006 0.000 0.200 328 Q C 2.303 178.261 176.000 -0.071 0.000 0.964 328 Q CA 0.521 56.292 55.803 -0.053 0.000 0.855 328 Q CB 0.284 28.986 28.738 -0.060 0.000 0.918 328 Q HN 0.151 nan 8.270 nan 0.000 0.444 329 V N 1.085 120.975 119.914 -0.040 0.000 2.453 329 V HA -0.226 3.891 4.120 -0.006 0.000 0.247 329 V C 2.141 178.151 176.094 -0.140 0.000 1.048 329 V CA 1.817 64.090 62.300 -0.045 0.000 1.049 329 V CB -0.403 31.468 31.823 0.080 0.000 0.672 329 V HN 0.391 nan 8.190 nan 0.000 0.457 330 E N 0.464 120.557 120.200 -0.179 0.000 2.077 330 E HA -0.221 4.125 4.350 -0.006 0.000 0.193 330 E C 2.223 178.637 176.600 -0.310 0.000 0.989 330 E CA 1.419 57.518 56.400 -0.502 0.000 0.800 330 E CB -0.188 29.216 29.700 -0.494 0.000 0.746 330 E HN 0.559 nan 8.360 nan 0.000 0.452 331 A N 0.967 123.679 122.820 -0.180 0.000 1.898 331 A HA -0.166 4.151 4.320 -0.006 0.000 0.216 331 A C 2.103 179.626 177.584 -0.103 0.000 1.181 331 A CA 1.719 53.682 52.037 -0.122 0.000 0.620 331 A CB -0.368 18.583 19.000 -0.082 0.000 0.819 331 A HN 0.102 nan 8.150 nan 0.000 0.442 332 K N 0.031 120.365 120.400 -0.111 0.000 2.097 332 K HA 0.056 4.372 4.320 -0.006 0.000 0.205 332 K C 1.402 177.952 176.600 -0.083 0.000 1.050 332 K CA 1.249 57.484 56.287 -0.087 0.000 0.938 332 K CB -0.413 32.028 32.500 -0.097 0.000 0.718 332 K HN 0.460 nan 8.250 nan 0.000 0.442 333 L N 0.537 121.658 121.223 -0.170 0.000 2.591 333 L HA 0.148 4.485 4.340 -0.006 0.000 0.228 333 L C -0.040 176.841 176.870 0.017 0.000 1.133 333 L CA 0.044 54.792 54.840 -0.153 0.000 0.880 333 L CB -0.250 41.510 42.059 -0.498 0.000 1.033 333 L HN 0.160 nan 8.230 nan 0.000 0.450 334 K N 0.743 121.115 120.400 -0.048 0.000 3.077 334 K HA -0.179 4.137 4.320 -0.006 0.000 0.264 334 K C -0.318 176.246 176.600 -0.059 0.000 1.008 334 K CA 0.385 56.652 56.287 -0.032 0.000 0.740 334 K CB -1.814 30.704 32.500 0.030 0.000 1.273 334 K HN 0.308 nan 8.250 nan 0.000 0.477 335 L N 0.919 122.034 121.223 -0.180 0.000 2.395 335 L HA 0.268 4.605 4.340 -0.006 0.000 0.269 335 L C 1.122 177.879 176.870 -0.189 0.000 1.133 335 L CA -0.614 54.091 54.840 -0.225 0.000 0.812 335 L CB 0.686 42.426 42.059 -0.532 0.000 1.125 335 L HN 0.122 nan 8.230 nan 0.000 0.452 336 R N 2.967 123.404 120.500 -0.105 0.000 2.582 336 R HA 0.122 4.458 4.340 -0.006 0.000 0.271 336 R C -1.334 174.910 176.300 -0.093 0.000 1.078 336 R CA -1.402 54.658 56.100 -0.066 0.000 1.127 336 R CB 0.443 30.739 30.300 -0.006 0.000 1.038 336 R HN 0.439 nan 8.270 nan 0.000 0.500 337 P HA -0.252 nan 4.420 nan 0.000 0.217 337 P C 0.709 178.013 177.300 0.007 0.000 1.148 337 P CA 1.497 64.569 63.100 -0.047 0.000 0.828 337 P CB 0.134 31.817 31.700 -0.028 0.000 0.783 338 E N 0.356 120.574 120.200 0.031 0.000 2.347 338 E HA -0.137 4.210 4.350 -0.006 0.000 0.196 338 E C 1.425 178.112 176.600 0.145 0.000 1.008 338 E CA 0.744 57.192 56.400 0.080 0.000 0.852 338 E CB -0.423 29.321 29.700 0.072 0.000 0.783 338 E HN 0.140 nan 8.360 nan 0.000 0.505 339 K N 0.599 121.078 120.400 0.133 0.000 2.097 339 K HA -0.020 4.296 4.320 -0.006 0.000 0.206 339 K C 1.609 178.504 176.600 0.491 0.000 1.049 339 K CA 0.870 57.317 56.287 0.266 0.000 0.933 339 K CB -0.380 32.202 32.500 0.135 0.000 0.717 339 K HN 0.332 nan 8.250 nan 0.000 0.442 340 F N 0.587 120.605 119.950 0.114 0.000 2.645 340 F HA 0.160 4.684 4.527 -0.005 0.000 0.300 340 F C 2.118 177.979 175.800 0.101 0.000 1.115 340 F CA -0.621 57.446 58.000 0.111 0.000 1.355 340 F CB 0.253 39.280 39.000 0.045 0.000 1.026 340 F HN 0.004 nan 8.300 nan 0.000 0.536 341 R N 1.338 122.002 120.500 0.273 0.000 2.112 341 R HA -0.254 4.083 4.340 -0.006 0.000 0.242 341 R C 2.317 178.710 176.300 0.155 0.000 1.137 341 R CA 1.885 58.088 56.100 0.172 0.000 0.944 341 R CB -0.394 29.988 30.300 0.137 0.000 0.857 341 R HN 0.316 nan 8.270 nan 0.000 0.435 342 A N 0.423 123.345 122.820 0.170 0.000 1.908 342 A HA -0.119 4.197 4.320 -0.006 0.000 0.218 342 A C 2.340 180.000 177.584 0.126 0.000 1.181 342 A CA 1.857 53.982 52.037 0.147 0.000 0.627 342 A CB -0.675 18.416 19.000 0.150 0.000 0.818 342 A HN 0.581 nan 8.150 nan 0.000 0.445 343 A N -0.607 122.273 122.820 0.100 0.000 1.930 343 A HA -0.097 4.220 4.320 -0.006 0.000 0.217 343 A C 2.218 179.834 177.584 0.053 0.000 1.175 343 A CA 1.211 53.264 52.037 0.028 0.000 0.627 343 A CB -0.377 18.553 19.000 -0.117 0.000 0.815 343 A HN 0.424 nan 8.150 nan 0.000 0.443 344 R N -0.117 120.441 120.500 0.097 0.000 2.092 344 R HA -0.091 4.245 4.340 -0.006 0.000 0.231 344 R C 2.404 178.780 176.300 0.125 0.000 1.119 344 R CA 1.892 58.055 56.100 0.105 0.000 0.970 344 R CB -1.330 29.035 30.300 0.108 0.000 0.864 344 R HN 0.767 nan 8.270 nan 0.000 0.440 345 T N -1.286 113.343 114.554 0.124 0.000 2.821 345 T HA -0.039 4.308 4.350 -0.006 0.000 0.267 345 T C 2.150 176.951 174.700 0.168 0.000 1.046 345 T CA 1.091 63.277 62.100 0.144 0.000 1.139 345 T CB -0.516 68.427 68.868 0.124 0.000 0.871 345 T HN -0.060 nan 8.240 nan 0.000 0.454 346 V N 1.354 121.372 119.914 0.174 0.000 2.427 346 V HA -0.002 4.114 4.120 -0.006 0.000 0.248 346 V C 2.559 178.722 176.094 0.115 0.000 1.051 346 V CA 1.363 63.801 62.300 0.230 0.000 1.048 346 V CB -0.735 31.216 31.823 0.214 0.000 0.666 346 V HN 0.389 nan 8.190 nan 0.000 0.456 347 L N -0.362 120.897 121.223 0.061 0.000 2.083 347 L HA -0.159 4.177 4.340 -0.006 0.000 0.209 347 L C 2.118 178.977 176.870 -0.018 0.000 1.083 347 L CA 2.026 56.863 54.840 -0.006 0.000 0.752 347 L CB -0.694 41.362 42.059 -0.006 0.000 0.899 347 L HN 0.539 nan 8.230 nan 0.000 0.433 348 W N 0.412 121.648 121.300 -0.107 0.000 2.408 348 W HA -0.185 4.472 4.660 -0.005 0.000 0.311 348 W C 1.759 178.151 176.519 -0.213 0.000 1.190 348 W CA 1.655 58.918 57.345 -0.137 0.000 1.321 348 W CB -0.133 29.265 29.460 -0.103 0.000 1.143 348 W HN 0.248 nan 8.180 nan 0.000 0.501 349 D N -1.181 119.094 120.400 -0.209 0.000 2.224 349 D HA -0.118 4.519 4.640 -0.006 0.000 0.205 349 D C 1.151 176.957 176.300 -0.823 0.000 0.965 349 D CA 1.550 55.204 54.000 -0.576 0.000 0.852 349 D CB -0.490 39.844 40.800 -0.776 0.000 0.947 349 D HN 0.336 nan 8.370 nan 0.000 0.494 350 Y N -1.003 119.189 120.300 -0.180 0.000 2.448 350 Y HA 0.366 4.912 4.550 -0.006 0.000 0.257 350 Y C 1.512 177.227 175.900 -0.308 0.000 1.089 350 Y CA -0.056 57.897 58.100 -0.246 0.000 1.245 350 Y CB 1.020 39.246 38.460 -0.389 0.000 1.282 350 Y HN -0.008 nan 8.280 nan 0.000 0.529 351 G N 1.770 110.464 108.800 -0.176 0.000 2.642 351 G HA2 -0.311 3.646 3.960 -0.006 0.000 0.231 351 G HA3 -0.311 3.646 3.960 -0.006 0.000 0.231 351 G C -0.763 174.048 174.900 -0.149 0.000 1.338 351 G CA -0.323 44.652 45.100 -0.208 0.000 0.883 351 G HN 0.261 nan 8.290 nan 0.000 0.570 352 N N 0.679 119.297 118.700 -0.137 0.000 2.462 352 N HA 0.459 5.195 4.740 -0.006 0.000 0.242 352 N C 0.960 176.515 175.510 0.075 0.000 1.010 352 N CA -0.316 52.713 53.050 -0.034 0.000 0.939 352 N CB 0.305 38.765 38.487 -0.045 0.000 1.127 352 N HN 0.479 nan 8.380 nan 0.000 0.509 353 M N 3.493 123.098 119.600 0.008 0.000 2.626 353 M HA 0.067 4.544 4.480 -0.006 0.000 0.262 353 M C 0.570 176.883 176.300 0.021 0.000 1.256 353 M CA -0.360 54.921 55.300 -0.031 0.000 0.981 353 M CB 0.012 32.509 32.600 -0.171 0.000 1.492 353 M HN 0.277 nan 8.290 nan 0.000 0.474 354 V N -1.419 118.569 119.914 0.124 0.000 0.690 354 V HA -0.475 3.642 4.120 -0.006 0.000 0.092 354 V C 1.601 177.692 176.094 -0.006 0.000 0.782 354 V CA 1.942 64.276 62.300 0.056 0.000 3.099 354 V CB -2.027 29.723 31.823 -0.122 0.000 0.190 354 V HN 0.713 nan 8.190 nan 0.000 0.089 355 S N 1.238 116.867 115.700 -0.119 0.000 2.440 355 S HA -0.044 4.422 4.470 -0.006 0.000 0.238 355 S C 1.612 176.160 174.600 -0.086 0.000 1.010 355 S CA 2.354 60.464 58.200 -0.150 0.000 0.972 355 S CB -0.587 62.495 63.200 -0.197 0.000 0.774 355 S HN 1.905 nan 8.310 nan 0.000 0.501 356 A N 1.161 123.957 122.820 -0.040 0.000 2.119 356 A HA 0.217 4.533 4.320 -0.006 0.000 0.216 356 A C 2.317 179.970 177.584 0.116 0.000 1.152 356 A CA 0.975 53.026 52.037 0.023 0.000 0.708 356 A CB -0.783 18.245 19.000 0.047 0.000 0.805 356 A HN 0.508 nan 8.150 nan 0.000 0.460 357 S N 0.031 115.781 115.700 0.083 0.000 2.359 357 S HA -0.183 4.283 4.470 -0.006 0.000 0.224 357 S C 2.063 176.727 174.600 0.106 0.000 1.035 357 S CA 1.807 60.056 58.200 0.081 0.000 1.018 357 S CB -0.704 62.551 63.200 0.091 0.000 0.876 357 S HN 0.863 nan 8.310 nan 0.000 0.448 358 V N 0.583 120.552 119.914 0.092 0.000 2.515 358 V HA 0.022 4.139 4.120 -0.006 0.000 0.250 358 V C 2.236 178.326 176.094 -0.008 0.000 1.058 358 V CA 1.840 64.157 62.300 0.027 0.000 1.064 358 V CB -1.649 30.164 31.823 -0.017 0.000 0.675 358 V HN 0.428 nan 8.190 nan 0.000 0.461 359 G N -1.355 107.440 108.800 -0.007 0.000 2.408 359 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.217 359 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.217 359 G C 1.419 176.284 174.900 -0.058 0.000 1.150 359 G CA 0.965 46.024 45.100 -0.067 0.000 0.776 359 G HN 0.566 nan 8.290 nan 0.000 0.542 360 Y N 0.559 120.792 120.300 -0.112 0.000 2.242 360 Y HA 0.016 4.563 4.550 -0.006 0.000 0.291 360 Y C 2.712 178.587 175.900 -0.042 0.000 1.137 360 Y CA 0.979 59.012 58.100 -0.112 0.000 1.181 360 Y CB 0.004 38.367 38.460 -0.162 0.000 0.989 360 Y HN 0.131 nan 8.280 nan 0.000 0.527 361 I N -1.252 119.400 120.570 0.137 0.000 2.252 361 I HA -0.268 3.899 4.170 -0.006 0.000 0.245 361 I C 2.137 178.273 176.117 0.032 0.000 1.102 361 I CA 0.803 62.156 61.300 0.089 0.000 1.385 361 I CB -0.341 37.691 38.000 0.055 0.000 1.064 361 I HN 0.177 nan 8.210 nan 0.000 0.414 362 L N 0.953 122.150 121.223 -0.044 0.000 2.083 362 L HA -0.239 4.097 4.340 -0.006 0.000 0.209 362 L C 1.973 178.814 176.870 -0.048 0.000 1.083 362 L CA 1.947 56.699 54.840 -0.146 0.000 0.752 362 L CB -0.640 41.257 42.059 -0.271 0.000 0.899 362 L HN 0.197 nan 8.230 nan 0.000 0.433 363 D N -0.942 119.436 120.400 -0.036 0.000 2.097 363 D HA -0.233 4.404 4.640 -0.006 0.000 0.197 363 D C 2.094 178.419 176.300 0.042 0.000 0.984 363 D CA 1.153 55.141 54.000 -0.020 0.000 0.826 363 D CB 0.103 40.834 40.800 -0.115 0.000 0.973 363 D HN 0.389 nan 8.370 nan 0.000 0.460 364 E N -0.023 120.219 120.200 0.071 0.000 2.085 364 E HA -0.186 4.160 4.350 -0.006 0.000 0.194 364 E C 2.197 178.861 176.600 0.106 0.000 0.994 364 E CA 1.115 57.581 56.400 0.109 0.000 0.801 364 E CB -0.468 29.324 29.700 0.152 0.000 0.743 364 E HN 0.402 nan 8.360 nan 0.000 0.453 365 M N 0.249 119.912 119.600 0.104 0.000 2.067 365 M HA -0.210 4.267 4.480 -0.006 0.000 0.260 365 M C 2.177 178.561 176.300 0.141 0.000 1.069 365 M CA 2.359 57.728 55.300 0.115 0.000 1.117 365 M CB -0.163 32.498 32.600 0.102 0.000 1.334 365 M HN 0.126 nan 8.290 nan 0.000 0.407 366 R N -0.243 120.381 120.500 0.206 0.000 2.115 366 R HA -0.049 4.287 4.340 -0.006 0.000 0.230 366 R C 1.900 178.309 176.300 0.181 0.000 1.111 366 R CA 1.500 57.761 56.100 0.268 0.000 0.976 366 R CB -0.836 29.672 30.300 0.346 0.000 0.870 366 R HN 0.372 nan 8.270 nan 0.000 0.445 367 R N 0.333 120.907 120.500 0.123 0.000 2.073 367 R HA -0.013 4.323 4.340 -0.006 0.000 0.229 367 R C 1.995 178.333 176.300 0.063 0.000 1.120 367 R CA 1.482 57.634 56.100 0.085 0.000 0.967 367 R CB -0.176 30.166 30.300 0.070 0.000 0.862 367 R HN 0.105 nan 8.270 nan 0.000 0.436 368 K N 0.421 120.861 120.400 0.066 0.000 2.155 368 K HA 0.023 4.340 4.320 -0.006 0.000 0.203 368 K C 1.875 178.490 176.600 0.024 0.000 1.052 368 K CA 1.409 57.725 56.287 0.050 0.000 0.948 368 K CB 0.037 32.576 32.500 0.064 0.000 0.728 368 K HN -0.058 nan 8.250 nan 0.000 0.448 369 S N 0.025 115.735 115.700 0.017 0.000 2.383 369 S HA -0.033 4.434 4.470 -0.006 0.000 0.227 369 S C 1.928 176.473 174.600 -0.090 0.000 1.026 369 S CA 0.970 59.145 58.200 -0.041 0.000 0.981 369 S CB -0.232 62.927 63.200 -0.068 0.000 0.818 369 S HN 0.492 nan 8.310 nan 0.000 0.472 370 A N 1.313 124.093 122.820 -0.066 0.000 1.929 370 A HA 0.316 4.633 4.320 -0.006 0.000 0.216 370 A C 2.266 179.821 177.584 -0.047 0.000 1.176 370 A CA 1.330 53.316 52.037 -0.085 0.000 0.628 370 A CB -0.793 18.197 19.000 -0.016 0.000 0.816 370 A HN 0.483 nan 8.150 nan 0.000 0.444 371 A N -0.335 122.476 122.820 -0.016 0.000 2.014 371 A HA -0.032 4.284 4.320 -0.006 0.000 0.218 371 A C 1.992 179.568 177.584 -0.013 0.000 1.163 371 A CA 1.496 53.529 52.037 -0.006 0.000 0.652 371 A CB -0.244 18.763 19.000 0.012 0.000 0.808 371 A HN 0.478 nan 8.150 nan 0.000 0.449 372 K N -1.432 118.957 120.400 -0.019 0.000 2.393 372 K HA 0.214 4.530 4.320 -0.006 0.000 0.193 372 K C 0.857 177.436 176.600 -0.035 0.000 1.026 372 K CA 0.443 56.718 56.287 -0.019 0.000 1.064 372 K CB 0.076 32.570 32.500 -0.010 0.000 0.833 372 K HN 0.595 nan 8.250 nan 0.000 0.521 373 G N 2.217 110.983 108.800 -0.057 0.000 2.225 373 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.264 373 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.264 373 G C 0.010 174.858 174.900 -0.087 0.000 1.060 373 G CA -0.076 44.980 45.100 -0.074 0.000 0.833 373 G HN 0.122 nan 8.290 nan 0.000 0.498 374 L N -0.845 120.316 121.223 -0.104 0.000 2.476 374 L HA 0.287 4.624 4.340 -0.006 0.000 0.255 374 L C 1.962 178.742 176.870 -0.150 0.000 1.218 374 L CA -0.308 54.469 54.840 -0.104 0.000 0.819 374 L CB 0.228 42.234 42.059 -0.090 0.000 1.119 374 L HN 0.270 nan 8.230 nan 0.000 0.485 375 E N -0.362 119.765 120.200 -0.122 0.000 2.110 375 E HA -0.118 4.229 4.350 -0.006 0.000 0.193 375 E C 0.330 176.807 176.600 -0.205 0.000 0.988 375 E CA 1.524 57.845 56.400 -0.133 0.000 0.804 375 E CB 0.093 29.746 29.700 -0.078 0.000 0.745 375 E HN 0.803 nan 8.360 nan 0.000 0.458 376 T N -3.924 110.486 114.554 -0.240 0.000 2.838 376 T HA 0.242 4.588 4.350 -0.006 0.000 0.292 376 T C 0.283 174.734 174.700 -0.415 0.000 1.113 376 T CA -0.799 61.102 62.100 -0.331 0.000 1.008 376 T CB 0.506 69.221 68.868 -0.256 0.000 1.259 376 T HN -0.052 nan 8.240 nan 0.000 0.520 377 Y N 0.418 120.464 120.300 -0.424 0.000 2.439 377 Y HA 0.248 4.795 4.550 -0.006 0.000 0.292 377 Y C 2.251 177.906 175.900 -0.409 0.000 1.130 377 Y CA 0.794 58.615 58.100 -0.465 0.000 1.254 377 Y CB 0.030 38.003 38.460 -0.811 0.000 1.000 377 Y HN 0.856 nan 8.280 nan 0.000 0.554 378 G N 0.216 108.731 108.800 -0.475 0.000 3.860 378 G HA2 0.259 4.216 3.960 -0.006 0.000 0.269 378 G HA3 0.259 4.216 3.960 -0.006 0.000 0.269 378 G C -0.124 174.518 174.900 -0.431 0.000 1.112 378 G CA -0.271 44.272 45.100 -0.928 0.000 1.674 378 G HN 0.447 nan 8.290 nan 0.000 0.628 379 E N -0.832 119.270 120.200 -0.164 0.000 2.722 379 E HA -0.283 4.064 4.350 -0.006 0.000 0.265 379 E C 1.582 178.181 176.600 -0.002 0.000 1.081 379 E CA 0.658 57.047 56.400 -0.018 0.000 0.781 379 E CB -1.278 28.480 29.700 0.096 0.000 1.372 379 E HN 1.284 nan 8.360 nan 0.000 0.423 380 G N -0.858 107.902 108.800 -0.067 0.000 2.179 380 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.260 380 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.260 380 G C 0.275 175.184 174.900 0.015 0.000 0.977 380 G CA 0.534 45.609 45.100 -0.042 0.000 0.641 380 G HN 0.256 nan 8.290 nan 0.000 0.533 381 L N 0.163 121.434 121.223 0.080 0.000 2.360 381 L HA 0.530 4.866 4.340 -0.006 0.000 0.271 381 L C 1.515 178.515 176.870 0.216 0.000 1.057 381 L CA -1.149 53.813 54.840 0.202 0.000 0.803 381 L CB 0.927 43.193 42.059 0.345 0.000 1.207 381 L HN -0.068 nan 8.230 nan 0.000 0.445 382 E N 1.150 121.478 120.200 0.212 0.000 2.033 382 E HA -0.045 4.301 4.350 -0.006 0.000 0.189 382 E C -0.505 176.089 176.600 -0.011 0.000 0.979 382 E CA 1.242 57.675 56.400 0.055 0.000 0.802 382 E CB 0.116 29.915 29.700 0.165 0.000 0.763 382 E HN 0.450 nan 8.360 nan 0.000 0.449 383 W N -0.054 121.386 121.300 0.233 0.000 2.627 383 W HA 0.583 5.240 4.660 -0.006 0.000 0.339 383 W C 0.385 176.555 176.519 -0.581 0.000 1.058 383 W CA -0.453 56.900 57.345 0.012 0.000 1.223 383 W CB 1.839 31.366 29.460 0.112 0.000 1.389 383 W HN -0.044 nan 8.180 nan 0.000 0.541 384 G N 0.015 108.305 108.800 -0.848 0.000 2.649 384 G HA2 0.668 4.624 3.960 -0.006 0.000 0.290 384 G HA3 0.668 4.624 3.960 -0.006 0.000 0.290 384 G C -2.264 172.147 174.900 -0.815 0.000 1.426 384 G CA -0.829 43.332 45.100 -1.565 0.000 0.794 384 G HN 0.322 nan 8.290 nan 0.000 0.483 385 V N 0.256 119.730 119.914 -0.732 0.000 2.709 385 V HA 0.610 4.726 4.120 -0.006 0.000 0.308 385 V C -0.516 175.497 176.094 -0.135 0.000 1.062 385 V CA -0.717 61.384 62.300 -0.331 0.000 0.901 385 V CB 1.718 33.412 31.823 -0.215 0.000 1.003 385 V HN 0.797 nan 8.190 nan 0.000 0.425 386 L N 5.386 126.557 121.223 -0.086 0.000 2.296 386 L HA 0.710 5.046 4.340 -0.006 0.000 0.286 386 L C -1.259 175.564 176.870 -0.079 0.000 1.023 386 L CA -0.302 54.499 54.840 -0.065 0.000 0.812 386 L CB 1.119 43.121 42.059 -0.095 0.000 1.223 386 L HN 0.590 nan 8.230 nan 0.000 0.421 387 L N 4.992 126.135 121.223 -0.134 0.000 2.362 387 L HA 0.701 5.037 4.340 -0.006 0.000 0.275 387 L C 0.140 176.655 176.870 -0.592 0.000 0.998 387 L CA -0.520 54.123 54.840 -0.329 0.000 0.820 387 L CB 1.935 43.795 42.059 -0.332 0.000 1.270 387 L HN 0.698 nan 8.230 nan 0.000 0.415 388 G N 2.091 110.572 108.800 -0.532 0.000 2.461 388 G HA2 0.748 4.705 3.960 -0.006 0.000 0.323 388 G HA3 0.748 4.705 3.960 -0.006 0.000 0.323 388 G C -1.395 173.260 174.900 -0.407 0.000 1.229 388 G CA -0.226 44.620 45.100 -0.422 0.000 0.941 388 G HN 0.254 nan 8.290 nan 0.000 0.477 389 F N 0.703 120.737 119.950 0.140 0.000 2.556 389 F HA 0.850 5.374 4.527 -0.006 0.000 0.314 389 F C 0.610 176.542 175.800 0.221 0.000 1.106 389 F CA -0.689 57.413 58.000 0.170 0.000 0.911 389 F CB 2.513 41.622 39.000 0.181 0.000 1.190 389 F HN 0.866 nan 8.300 nan 0.000 0.448 390 G N 1.166 110.246 108.800 0.466 0.000 2.494 390 G HA2 0.530 4.486 3.960 -0.006 0.000 0.308 390 G HA3 0.530 4.486 3.960 -0.006 0.000 0.308 390 G C -3.393 171.745 174.900 0.397 0.000 1.263 390 G CA -1.268 44.117 45.100 0.475 0.000 0.840 390 G HN 0.243 nan 8.290 nan 0.000 0.479 391 P HA 0.310 nan 4.420 nan 0.000 0.261 391 P C 0.775 178.207 177.300 0.220 0.000 1.173 391 P CA 2.000 65.280 63.100 0.300 0.000 0.760 391 P CB 0.985 32.866 31.700 0.303 0.000 0.783 392 G N 3.249 112.130 108.800 0.135 0.000 4.386 392 G HA2 -0.107 3.849 3.960 -0.006 0.000 0.185 392 G HA3 -0.107 3.849 3.960 -0.006 0.000 0.185 392 G C -0.417 174.510 174.900 0.045 0.000 1.725 392 G CA -0.455 44.682 45.100 0.062 0.000 0.941 392 G HN 0.411 nan 8.290 nan 0.000 0.315 393 I N 3.154 123.750 120.570 0.043 0.000 2.496 393 I HA 0.414 4.581 4.170 -0.006 0.000 0.285 393 I C 0.149 176.265 176.117 -0.003 0.000 1.080 393 I CA 0.502 61.834 61.300 0.053 0.000 1.404 393 I CB 0.584 38.621 38.000 0.062 0.000 1.403 393 I HN 0.138 nan 8.210 nan 0.000 0.539 394 T N 6.096 120.615 114.554 -0.058 0.000 2.823 394 T HA 0.587 4.934 4.350 -0.006 0.000 0.279 394 T C -0.126 174.507 174.700 -0.113 0.000 0.998 394 T CA -0.487 61.470 62.100 -0.238 0.000 0.994 394 T CB 2.104 70.508 68.868 -0.773 0.000 0.960 394 T HN 0.259 nan 8.240 nan 0.000 0.448 395 V N 3.254 123.134 119.914 -0.057 0.000 2.487 395 V HA 0.429 4.545 4.120 -0.006 0.000 0.298 395 V C -0.320 175.764 176.094 -0.015 0.000 1.028 395 V CA -0.879 61.463 62.300 0.070 0.000 0.860 395 V CB 1.904 33.828 31.823 0.168 0.000 0.991 395 V HN 0.784 nan 8.190 nan 0.000 0.427 396 E N 2.575 122.762 120.200 -0.022 0.000 2.113 396 E HA 0.442 4.789 4.350 -0.006 0.000 0.273 396 E C -0.762 175.817 176.600 -0.036 0.000 0.924 396 E CA -0.331 56.057 56.400 -0.020 0.000 0.764 396 E CB 2.077 31.786 29.700 0.016 0.000 1.104 396 E HN 0.639 nan 8.360 nan 0.000 0.406 397 T N 3.937 118.486 114.554 -0.008 0.000 2.788 397 T HA 0.416 4.762 4.350 -0.006 0.000 0.296 397 T C 0.151 174.839 174.700 -0.019 0.000 1.009 397 T CA -0.600 61.500 62.100 -0.001 0.000 0.949 397 T CB 0.453 69.344 68.868 0.039 0.000 0.946 397 T HN 0.208 nan 8.240 nan 0.000 0.453 398 I N 4.415 124.962 120.570 -0.038 0.000 2.354 398 I HA 0.321 4.488 4.170 -0.006 0.000 0.286 398 I C -0.254 175.823 176.117 -0.066 0.000 1.007 398 I CA -1.140 60.132 61.300 -0.047 0.000 1.167 398 I CB 1.034 39.003 38.000 -0.053 0.000 1.320 398 I HN 0.468 nan 8.210 nan 0.000 0.458 399 L N 8.252 129.433 121.223 -0.070 0.000 2.281 399 L HA 0.453 4.790 4.340 -0.006 0.000 0.285 399 L C -0.681 176.197 176.870 0.014 0.000 1.074 399 L CA 0.266 55.051 54.840 -0.090 0.000 0.817 399 L CB 0.434 42.384 42.059 -0.183 0.000 1.168 399 L HN 0.400 nan 8.230 nan 0.000 0.434 400 L N 5.210 126.441 121.223 0.013 0.000 2.346 400 L HA 0.491 4.827 4.340 -0.006 0.000 0.274 400 L C -0.579 176.345 176.870 0.090 0.000 1.007 400 L CA -0.748 54.152 54.840 0.100 0.000 0.818 400 L CB 1.680 43.844 42.059 0.175 0.000 1.284 400 L HN 0.587 nan 8.230 nan 0.000 0.424 401 H N 2.297 121.293 119.070 -0.123 0.000 2.587 401 H HA 0.362 4.915 4.556 -0.006 0.000 0.325 401 H C -0.858 174.401 175.328 -0.114 0.000 1.012 401 H CA -0.559 55.179 56.048 -0.517 0.000 1.213 401 H CB 1.803 30.947 29.762 -1.030 0.000 1.431 401 H HN 0.719 nan 8.280 nan 0.000 0.492 402 S N 5.227 120.692 115.700 -0.392 0.000 2.610 402 S HA 0.439 4.906 4.470 -0.006 0.000 0.273 402 S C 0.038 174.258 174.600 -0.634 0.000 1.274 402 S CA -0.868 57.070 58.200 -0.438 0.000 1.023 402 S CB 1.569 64.510 63.200 -0.433 0.000 0.962 402 S HN 0.521 nan 8.310 nan 0.000 0.523 403 L N 2.159 123.142 121.223 -0.401 0.000 2.332 403 L HA 0.589 4.926 4.340 -0.006 0.000 0.269 403 L C -2.041 174.754 176.870 -0.126 0.000 1.016 403 L CA -2.803 51.908 54.840 -0.216 0.000 0.809 403 L CB 1.626 43.616 42.059 -0.116 0.000 1.280 403 L HN 0.522 nan 8.230 nan 0.000 0.447 404 P HA 0.119 nan 4.420 nan 0.000 0.272 404 P C -0.403 176.774 177.300 -0.206 0.000 1.240 404 P CA -0.341 62.661 63.100 -0.164 0.000 0.791 404 P CB 0.747 32.386 31.700 -0.102 0.000 0.978 405 L N 0.000 120.993 121.223 -0.383 0.000 2.949 405 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 405 L CA 0.000 54.565 54.840 -0.459 0.000 0.813 405 L CB 0.000 41.791 42.059 -0.446 0.000 0.961 405 L HN 0.000 nan 8.230 nan 0.000 0.502