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_A DATA FIRST_RESID 1 DATA SEQUENCE GPGMSSLSNS LPLMEDVQGI RKAQKADGTA TVMAIGTAHP PHIFPQDTYA DATA SEQUENCE DVYFRATNSE HKVELKKKFD HICKKTMIGK RYFNYDEEFL KKYPNITSYD DATA SEQUENCE EPSLNDRQDI CVPGVPALGT EAAVKAIEEW GRPKSEITHL VFCTSCGVDM DATA SEQUENCE PSADFQCAKL LGLHANVNKY CIYMQGXYAG GTVMRYAKDL AENNRGARVL DATA SEQUENCE VVCAELTIMG LRAPNETHLD NAIGISLFGD GAAALIIGSD PIIGVEKPMF DATA SEQUENCE EIVCTKQTVI PNTEDVIHLH LRETGMMFYL SKGSPMTISN NVEACLIDVF DATA SEQUENCE KSVGITPPED WNSLFWIPHP GGRAILDQVE AKLKLRPEKF RAARTVLWDY DATA SEQUENCE GNMVSASVGY ILDEMRRKSA AKGLETYGEG LEWGVLLGFG PGITVETILL DATA SEQUENCE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 P HA 0.104 nan 4.420 nan 0.000 0.218 2 P C 1.355 178.664 177.300 0.015 0.000 1.149 2 P CA 1.910 65.022 63.100 0.020 0.000 0.817 2 P CB 0.168 31.886 31.700 0.029 0.000 0.785 3 G N -0.861 107.946 108.800 0.012 0.000 2.272 3 G HA2 -0.286 3.674 3.960 0.001 0.000 0.280 3 G HA3 -0.286 3.674 3.960 0.001 0.000 0.280 3 G C 0.872 175.777 174.900 0.009 0.000 1.067 3 G CA 0.271 45.376 45.100 0.008 0.000 0.902 3 G HN 0.050 nan 8.290 nan 0.000 0.500 4 M N 0.712 120.318 119.600 0.011 0.000 2.149 4 M HA -0.105 4.376 4.480 0.001 0.000 0.261 4 M C 2.634 178.938 176.300 0.007 0.000 1.064 4 M CA 2.349 57.656 55.300 0.011 0.000 1.102 4 M CB -0.972 31.636 32.600 0.013 0.000 1.369 4 M HN 0.914 nan 8.290 nan 0.000 0.408 5 S N -1.630 114.072 115.700 0.004 0.000 2.556 5 S HA 0.138 4.609 4.470 0.001 0.000 0.216 5 S C 0.768 175.369 174.600 0.002 0.000 0.970 5 S CA -0.525 57.676 58.200 0.002 0.000 0.912 5 S CB -0.085 63.114 63.200 -0.001 0.000 0.790 5 S HN 0.205 nan 8.310 nan 0.000 0.504 6 S N 1.987 117.688 115.700 0.003 0.000 2.576 6 S HA 0.319 4.789 4.470 0.001 0.000 0.276 6 S C 0.959 175.561 174.600 0.003 0.000 1.339 6 S CA -0.588 57.613 58.200 0.002 0.000 1.039 6 S CB 1.132 64.334 63.200 0.003 0.000 0.902 6 S HN 0.361 nan 8.310 nan 0.000 0.516 7 L N 3.625 124.849 121.223 0.002 0.000 2.083 7 L HA -0.122 4.218 4.340 0.001 0.000 0.209 7 L C 2.364 179.236 176.870 0.003 0.000 1.083 7 L CA 2.167 57.008 54.840 0.003 0.000 0.752 7 L CB -0.988 41.072 42.059 0.002 0.000 0.899 7 L HN 0.834 nan 8.230 nan 0.000 0.433 8 S N -1.303 114.399 115.700 0.004 0.000 2.474 8 S HA -0.062 4.409 4.470 0.001 0.000 0.235 8 S C 1.402 176.005 174.600 0.005 0.000 0.997 8 S CA 1.046 59.248 58.200 0.004 0.000 0.949 8 S CB -0.556 62.646 63.200 0.004 0.000 0.766 8 S HN 0.575 nan 8.310 nan 0.000 0.517 9 N N 1.773 120.476 118.700 0.006 0.000 2.187 9 N HA 0.164 4.904 4.740 0.001 0.000 0.212 9 N C -0.105 175.409 175.510 0.007 0.000 1.152 9 N CA 0.334 53.388 53.050 0.007 0.000 0.872 9 N CB 0.816 39.307 38.487 0.008 0.000 1.025 9 N HN 0.611 nan 8.380 nan 0.000 0.514 10 S N 0.320 116.023 115.700 0.006 0.000 2.576 10 S HA 0.334 4.805 4.470 0.001 0.000 0.276 10 S C 0.485 175.089 174.600 0.007 0.000 1.339 10 S CA -0.612 57.592 58.200 0.006 0.000 1.039 10 S CB 1.015 64.218 63.200 0.005 0.000 0.902 10 S HN 0.111 nan 8.310 nan 0.000 0.516 11 L N 3.039 124.267 121.223 0.007 0.000 2.439 11 L HA 0.345 4.685 4.340 0.001 0.000 0.269 11 L C -1.564 175.310 176.870 0.007 0.000 1.179 11 L CA -1.725 53.120 54.840 0.008 0.000 0.828 11 L CB 0.007 42.071 42.059 0.009 0.000 1.106 11 L HN 0.595 nan 8.230 nan 0.000 0.467 12 P HA 0.082 nan 4.420 nan 0.000 0.275 12 P C 0.544 177.848 177.300 0.006 0.000 1.228 12 P CA -0.343 62.761 63.100 0.006 0.000 0.786 12 P CB 1.114 32.818 31.700 0.006 0.000 0.927 13 L N 0.802 122.028 121.223 0.005 0.000 2.093 13 L HA -0.046 4.295 4.340 0.001 0.000 0.208 13 L C 1.671 178.544 176.870 0.005 0.000 1.085 13 L CA 1.120 55.963 54.840 0.005 0.000 0.755 13 L CB -0.461 41.600 42.059 0.004 0.000 0.904 13 L HN 0.468 nan 8.230 nan 0.000 0.435 14 M N -0.534 119.069 119.600 0.005 0.000 2.359 14 M HA 0.224 4.704 4.480 0.001 0.000 0.322 14 M C 0.343 176.646 176.300 0.005 0.000 1.166 14 M CA -0.464 54.838 55.300 0.005 0.000 1.067 14 M CB 0.672 33.274 32.600 0.004 0.000 1.523 14 M HN 0.032 nan 8.290 nan 0.000 0.467 15 E N 0.109 120.312 120.200 0.005 0.000 2.975 15 E HA 0.024 4.375 4.350 0.001 0.000 0.301 15 E C -1.032 175.571 176.600 0.006 0.000 1.554 15 E CA -0.196 56.207 56.400 0.006 0.000 1.716 15 E CB -0.854 28.850 29.700 0.006 0.000 1.365 15 E HN 0.624 nan 8.360 nan 0.000 0.469 16 D N 1.040 121.443 120.400 0.006 0.000 2.344 16 D HA -0.009 4.632 4.640 0.001 0.000 0.253 16 D C 0.972 177.276 176.300 0.007 0.000 1.255 16 D CA -0.329 53.675 54.000 0.006 0.000 0.894 16 D CB 1.357 42.160 40.800 0.005 0.000 1.067 16 D HN -0.004 nan 8.370 nan 0.000 0.492 17 V N 3.682 123.600 119.914 0.007 0.000 2.287 17 V HA -0.276 3.845 4.120 0.001 0.000 0.248 17 V C 2.286 178.385 176.094 0.008 0.000 1.053 17 V CA 1.863 64.168 62.300 0.007 0.000 1.027 17 V CB -0.649 31.178 31.823 0.007 0.000 0.646 17 V HN 0.583 nan 8.190 nan 0.000 0.447 18 Q N 0.632 120.436 119.800 0.007 0.000 2.167 18 Q HA -0.041 4.299 4.340 0.001 0.000 0.202 18 Q C 2.119 178.123 176.000 0.007 0.000 0.970 18 Q CA 1.837 57.644 55.803 0.006 0.000 0.855 18 Q CB -0.801 27.940 28.738 0.005 0.000 0.911 18 Q HN 0.583 nan 8.270 nan 0.000 0.438 19 G N 0.162 108.966 108.800 0.007 0.000 2.408 19 G HA2 -0.180 3.780 3.960 0.001 0.000 0.217 19 G HA3 -0.180 3.780 3.960 0.001 0.000 0.217 19 G C 1.432 176.337 174.900 0.008 0.000 1.150 19 G CA 0.737 45.841 45.100 0.007 0.000 0.776 19 G HN 0.407 nan 8.290 nan 0.000 0.542 20 I N -0.008 120.567 120.570 0.009 0.000 2.252 20 I HA -0.113 4.057 4.170 0.001 0.000 0.245 20 I C 2.830 178.955 176.117 0.012 0.000 1.102 20 I CA 1.015 62.321 61.300 0.011 0.000 1.385 20 I CB -0.082 37.925 38.000 0.012 0.000 1.064 20 I HN 0.064 nan 8.210 nan 0.000 0.414 21 R N 1.474 121.980 120.500 0.011 0.000 2.081 21 R HA -0.199 4.141 4.340 0.001 0.000 0.235 21 R C 2.207 178.513 176.300 0.010 0.000 1.131 21 R CA 1.677 57.784 56.100 0.011 0.000 0.960 21 R CB -0.360 29.946 30.300 0.009 0.000 0.856 21 R HN 0.190 nan 8.270 nan 0.000 0.436 22 K N -0.756 119.649 120.400 0.008 0.000 2.057 22 K HA -0.089 4.231 4.320 0.001 0.000 0.207 22 K C 1.766 178.372 176.600 0.009 0.000 1.049 22 K CA 1.488 57.780 56.287 0.007 0.000 0.931 22 K CB -0.166 32.338 32.500 0.006 0.000 0.714 22 K HN 0.261 nan 8.250 nan 0.000 0.440 23 A N 0.704 123.530 122.820 0.010 0.000 1.930 23 A HA -0.147 4.173 4.320 0.001 0.000 0.215 23 A C 2.014 179.607 177.584 0.014 0.000 1.176 23 A CA 1.155 53.199 52.037 0.011 0.000 0.632 23 A CB -0.399 18.608 19.000 0.011 0.000 0.819 23 A HN 0.487 nan 8.150 nan 0.000 0.445 24 Q N 0.511 120.320 119.800 0.016 0.000 2.123 24 Q HA -0.113 4.228 4.340 0.001 0.000 0.199 24 Q C 0.668 176.681 176.000 0.021 0.000 0.966 24 Q CA 1.094 56.910 55.803 0.022 0.000 0.845 24 Q CB -0.154 28.599 28.738 0.025 0.000 0.907 24 Q HN 0.751 nan 8.270 nan 0.000 0.439 25 K N -0.176 120.233 120.400 0.014 0.000 2.202 25 K HA 0.463 4.783 4.320 0.001 0.000 0.264 25 K C -0.634 175.970 176.600 0.006 0.000 1.010 25 K CA -0.090 56.202 56.287 0.008 0.000 0.940 25 K CB 1.094 33.596 32.500 0.004 0.000 0.983 25 K HN 0.026 nan 8.250 nan 0.000 0.475 26 A N 1.817 124.636 122.820 -0.000 0.000 2.272 26 A HA 0.144 4.465 4.320 0.001 0.000 0.275 26 A C 0.054 177.637 177.584 -0.001 0.000 1.096 26 A CA -0.557 51.480 52.037 -0.001 0.000 0.822 26 A CB 0.356 19.351 19.000 -0.009 0.000 1.088 26 A HN 0.932 nan 8.150 nan 0.000 0.495 27 D N 0.110 120.511 120.400 0.001 0.000 2.290 27 D HA 0.130 4.771 4.640 0.001 0.000 0.224 27 D C 1.264 177.565 176.300 0.000 0.000 0.967 27 D CA 1.550 55.551 54.000 0.002 0.000 0.893 27 D CB -0.416 40.387 40.800 0.004 0.000 1.037 27 D HN 0.620 nan 8.370 nan 0.000 0.477 28 G N 0.051 108.851 108.800 0.000 0.000 2.568 28 G HA2 0.386 4.346 3.960 0.001 0.000 0.293 28 G HA3 0.386 4.346 3.960 0.001 0.000 0.293 28 G C -0.311 174.587 174.900 -0.004 0.000 1.347 28 G CA -0.278 44.822 45.100 -0.000 0.000 1.039 28 G HN -0.056 nan 8.290 nan 0.000 0.523 29 T N 0.678 115.231 114.554 -0.001 0.000 2.907 29 T HA 0.477 4.827 4.350 0.001 0.000 0.298 29 T C 0.722 175.416 174.700 -0.009 0.000 1.017 29 T CA 0.189 62.288 62.100 -0.002 0.000 1.118 29 T CB 1.210 70.084 68.868 0.010 0.000 0.948 29 T HN 0.803 nan 8.240 nan 0.000 0.531 30 A N 3.494 126.302 122.820 -0.020 0.000 2.548 30 A HA 0.445 4.766 4.320 0.001 0.000 0.247 30 A C 0.595 178.166 177.584 -0.020 0.000 1.067 30 A CA -0.089 51.927 52.037 -0.035 0.000 0.757 30 A CB -0.242 18.726 19.000 -0.052 0.000 0.996 30 A HN 0.774 nan 8.150 nan 0.000 0.504 31 T N 2.381 116.919 114.554 -0.027 0.000 2.861 31 T HA 0.431 4.781 4.350 0.001 0.000 0.287 31 T C -0.245 174.433 174.700 -0.037 0.000 1.003 31 T CA -0.523 61.565 62.100 -0.019 0.000 0.977 31 T CB 1.482 70.337 68.868 -0.022 0.000 0.996 31 T HN 0.424 nan 8.240 nan 0.000 0.448 32 V N 5.115 125.024 119.914 -0.009 0.000 2.470 32 V HA 0.174 4.294 4.120 0.001 0.000 0.276 32 V C 1.129 177.183 176.094 -0.066 0.000 1.040 32 V CA 0.140 62.427 62.300 -0.022 0.000 1.008 32 V CB 0.214 32.086 31.823 0.082 0.000 0.990 32 V HN 0.998 nan 8.190 nan 0.000 0.477 33 M N 3.188 122.733 119.600 -0.092 0.000 2.300 33 M HA 0.752 5.232 4.480 0.001 0.000 0.313 33 M C 0.127 176.401 176.300 -0.044 0.000 0.988 33 M CA -0.047 55.212 55.300 -0.069 0.000 1.012 33 M CB 1.005 33.614 32.600 0.014 0.000 1.586 33 M HN 0.513 nan 8.290 nan 0.000 0.562 34 A N 1.563 124.333 122.820 -0.084 0.000 2.582 34 A HA 0.794 5.114 4.320 0.001 0.000 0.297 34 A C -1.671 175.856 177.584 -0.094 0.000 1.059 34 A CA -0.584 51.417 52.037 -0.061 0.000 0.705 34 A CB 1.249 20.242 19.000 -0.012 0.000 1.279 34 A HN 0.387 nan 8.150 nan 0.000 0.404 35 I N 1.414 121.933 120.570 -0.085 0.000 2.534 35 I HA 0.623 4.793 4.170 0.001 0.000 0.288 35 I C 0.398 176.435 176.117 -0.133 0.000 1.077 35 I CA -0.492 60.738 61.300 -0.117 0.000 1.051 35 I CB 2.562 40.495 38.000 -0.112 0.000 1.234 35 I HN 0.848 nan 8.210 nan 0.000 0.425 36 G N 2.950 111.651 108.800 -0.165 0.000 2.542 36 G HA2 0.775 4.735 3.960 0.001 0.000 0.311 36 G HA3 0.775 4.735 3.960 0.001 0.000 0.311 36 G C -0.824 173.913 174.900 -0.272 0.000 1.298 36 G CA -0.509 44.483 45.100 -0.181 0.000 0.973 36 G HN 0.551 nan 8.290 nan 0.000 0.487 37 T N -1.881 112.467 114.554 -0.343 0.000 2.906 37 T HA 0.878 5.228 4.350 0.001 0.000 0.295 37 T C -0.384 174.104 174.700 -0.352 0.000 1.075 37 T CA -0.428 61.365 62.100 -0.511 0.000 1.005 37 T CB 2.157 70.359 68.868 -1.109 0.000 1.136 37 T HN 1.806 nan 8.240 nan 0.000 0.498 38 A N 1.507 124.171 122.820 -0.261 0.000 2.606 38 A HA 0.920 5.240 4.320 0.001 0.000 0.293 38 A C -1.296 176.230 177.584 -0.098 0.000 1.082 38 A CA -1.043 50.856 52.037 -0.230 0.000 0.685 38 A CB 1.170 20.059 19.000 -0.183 0.000 1.284 38 A HN 1.613 nan 8.150 nan 0.000 0.408 39 H N -1.536 117.464 119.070 -0.115 0.000 3.046 39 H HA 0.779 5.335 4.556 0.000 0.000 0.361 39 H C -3.386 171.860 175.328 -0.137 0.000 1.235 39 H CA -1.980 53.975 56.048 -0.155 0.000 1.146 39 H CB 0.325 29.880 29.762 -0.345 0.000 1.859 39 H HN 0.407 nan 8.280 nan 0.000 0.548 40 P HA 0.108 nan 4.420 nan 0.000 0.274 40 P C -1.790 175.623 177.300 0.188 0.000 1.246 40 P CA -1.484 61.667 63.100 0.086 0.000 0.795 40 P CB 0.753 32.508 31.700 0.091 0.000 1.006 41 P HA -0.134 nan 4.420 nan 0.000 0.221 41 P C -0.107 177.214 177.300 0.036 0.000 1.150 41 P CA 1.321 64.425 63.100 0.008 0.000 0.800 41 P CB 0.033 31.618 31.700 -0.191 0.000 0.787 42 H N 1.198 120.432 119.070 0.272 0.000 2.944 42 H HA 0.218 4.776 4.556 0.002 0.000 0.278 42 H C 0.688 176.217 175.328 0.335 0.000 1.083 42 H CA -0.184 56.040 56.048 0.293 0.000 1.479 42 H CB 0.013 29.988 29.762 0.354 0.000 1.486 42 H HN 0.160 nan 8.280 nan 0.000 0.493 43 I N 4.051 124.768 120.570 0.246 0.000 2.371 43 I HA 0.056 4.226 4.170 0.001 0.000 0.290 43 I C -0.165 176.026 176.117 0.123 0.000 1.028 43 I CA -0.025 61.261 61.300 -0.022 0.000 1.345 43 I CB 0.257 38.166 38.000 -0.152 0.000 1.407 43 I HN 0.255 nan 8.210 nan 0.000 0.501 44 F N 7.295 127.184 119.950 -0.102 0.000 2.434 44 F HA 0.427 4.954 4.527 -0.001 0.000 0.367 44 F C -2.241 173.547 175.800 -0.020 0.000 1.093 44 F CA -2.618 55.435 58.000 0.088 0.000 1.085 44 F CB 0.992 40.232 39.000 0.401 0.000 1.322 44 F HN 0.219 nan 8.300 nan 0.000 0.452 45 P HA 0.062 nan 4.420 nan 0.000 0.271 45 P C 0.479 177.804 177.300 0.042 0.000 1.216 45 P CA -0.033 63.041 63.100 -0.043 0.000 0.776 45 P CB 0.972 32.639 31.700 -0.054 0.000 0.881 46 Q N 2.777 122.523 119.800 -0.090 0.000 2.224 46 Q HA -0.183 4.158 4.340 0.001 0.000 0.203 46 Q C 1.236 177.250 176.000 0.024 0.000 0.970 46 Q CA 1.818 57.589 55.803 -0.054 0.000 0.865 46 Q CB -0.530 28.067 28.738 -0.233 0.000 0.922 46 Q HN 0.475 nan 8.270 nan 0.000 0.445 47 D N -1.572 118.825 120.400 -0.005 0.000 2.310 47 D HA -0.118 4.522 4.640 0.001 0.000 0.212 47 D C 1.122 177.459 176.300 0.062 0.000 0.965 47 D CA 1.574 55.588 54.000 0.025 0.000 0.879 47 D CB -0.509 40.301 40.800 0.016 0.000 0.921 47 D HN 0.358 nan 8.370 nan 0.000 0.510 48 T N -4.804 109.805 114.554 0.092 0.000 3.084 48 T HA 0.109 4.459 4.350 0.001 0.000 0.270 48 T C 1.442 176.245 174.700 0.171 0.000 1.008 48 T CA -0.603 61.557 62.100 0.099 0.000 0.900 48 T CB -0.794 68.103 68.868 0.050 0.000 1.084 48 T HN 0.082 nan 8.240 nan 0.000 0.538 49 Y N 2.465 122.848 120.300 0.139 0.000 2.181 49 Y HA 0.071 4.621 4.550 0.000 0.000 0.288 49 Y C 2.672 178.817 175.900 0.407 0.000 1.146 49 Y CA 1.484 59.740 58.100 0.260 0.000 1.164 49 Y CB -0.444 38.143 38.460 0.212 0.000 0.982 49 Y HN 0.363 nan 8.280 nan 0.000 0.515 50 A N -0.044 123.025 122.820 0.414 0.000 1.933 50 A HA -0.205 4.115 4.320 0.001 0.000 0.218 50 A C 1.858 179.644 177.584 0.337 0.000 1.175 50 A CA 2.059 54.419 52.037 0.537 0.000 0.628 50 A CB -0.706 18.508 19.000 0.357 0.000 0.814 50 A HN 0.509 nan 8.150 nan 0.000 0.444 51 D N -0.348 120.158 120.400 0.178 0.000 2.097 51 D HA -0.077 4.563 4.640 0.001 0.000 0.197 51 D C 2.115 178.471 176.300 0.093 0.000 0.984 51 D CA 1.434 55.499 54.000 0.108 0.000 0.826 51 D CB -0.519 40.318 40.800 0.061 0.000 0.973 51 D HN 0.219 nan 8.370 nan 0.000 0.460 52 V N 0.555 120.503 119.914 0.056 0.000 2.307 52 V HA -0.251 3.869 4.120 0.001 0.000 0.245 52 V C 2.242 178.340 176.094 0.006 0.000 1.045 52 V CA 1.442 63.749 62.300 0.012 0.000 1.024 52 V CB -0.687 31.132 31.823 -0.006 0.000 0.651 52 V HN 0.222 nan 8.190 nan 0.000 0.449 53 Y N -0.142 120.026 120.300 -0.221 0.000 2.163 53 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 53 Y C 2.214 177.999 175.900 -0.190 0.000 1.136 53 Y CA 1.817 59.747 58.100 -0.283 0.000 1.147 53 Y CB -0.283 37.915 38.460 -0.437 0.000 0.987 53 Y HN 0.207 nan 8.280 nan 0.000 0.509 54 F N 0.258 120.009 119.950 -0.332 0.000 2.365 54 F HA -0.090 4.443 4.527 0.010 0.000 0.300 54 F C 2.637 178.291 175.800 -0.242 0.000 1.090 54 F CA 1.406 59.183 58.000 -0.372 0.000 1.408 54 F CB -0.176 38.705 39.000 -0.198 0.000 1.060 54 F HN -0.004 nan 8.300 nan 0.000 0.534 55 R N 0.301 120.791 120.500 -0.017 0.000 2.080 55 R HA 0.010 4.350 4.340 0.001 0.000 0.222 55 R C 2.305 178.563 176.300 -0.069 0.000 1.107 55 R CA 1.063 57.152 56.100 -0.019 0.000 0.980 55 R CB -0.367 29.938 30.300 0.009 0.000 0.879 55 R HN 0.156 nan 8.270 nan 0.000 0.439 56 A N 0.180 122.944 122.820 -0.094 0.000 2.067 56 A HA -0.091 4.229 4.320 0.001 0.000 0.219 56 A C 1.797 179.286 177.584 -0.159 0.000 1.158 56 A CA 1.659 53.645 52.037 -0.084 0.000 0.661 56 A CB -0.424 18.563 19.000 -0.022 0.000 0.801 56 A HN 0.576 nan 8.150 nan 0.000 0.452 57 T N -4.184 110.188 114.554 -0.304 0.000 3.145 57 T HA 0.194 4.544 4.350 0.001 0.000 0.255 57 T C 0.497 175.042 174.700 -0.258 0.000 1.039 57 T CA 0.333 62.220 62.100 -0.354 0.000 0.928 57 T CB -0.475 67.994 68.868 -0.666 0.000 1.029 57 T HN 0.438 nan 8.240 nan 0.000 0.554 58 N N 0.736 119.341 118.700 -0.157 0.000 2.727 58 N HA -0.190 4.551 4.740 0.001 0.000 0.249 58 N C 0.074 175.587 175.510 0.006 0.000 1.048 58 N CA 0.861 53.884 53.050 -0.045 0.000 0.714 58 N CB -1.544 36.930 38.487 -0.022 0.000 0.959 58 N HN 0.472 nan 8.380 nan 0.000 0.544 59 S N -0.775 114.855 115.700 -0.117 0.000 2.730 59 S HA 0.153 4.623 4.470 0.001 0.000 0.244 59 S C 0.905 175.508 174.600 0.006 0.000 1.022 59 S CA -0.517 57.558 58.200 -0.209 0.000 1.014 59 S CB 0.453 63.337 63.200 -0.526 0.000 0.963 59 S HN 0.404 nan 8.310 nan 0.000 0.540 60 E N 1.609 121.888 120.200 0.131 0.000 2.463 60 E HA -0.155 4.195 4.350 0.001 0.000 0.201 60 E C 1.587 178.247 176.600 0.099 0.000 1.045 60 E CA 0.720 57.210 56.400 0.150 0.000 0.872 60 E CB -0.019 29.748 29.700 0.112 0.000 0.797 60 E HN 0.729 nan 8.360 nan 0.000 0.538 61 H N -0.458 118.649 119.070 0.063 0.000 2.512 61 H HA 0.102 4.655 4.556 -0.005 0.000 0.279 61 H C 0.332 175.686 175.328 0.042 0.000 0.999 61 H CA 0.275 56.343 56.048 0.035 0.000 1.283 61 H CB -0.097 29.675 29.762 0.017 0.000 1.421 61 H HN -0.107 nan 8.280 nan 0.000 0.554 62 K N 2.375 122.613 120.400 -0.270 0.000 2.187 62 K HA 0.190 4.511 4.320 0.001 0.000 0.242 62 K C 0.860 177.428 176.600 -0.053 0.000 1.179 62 K CA -0.278 55.931 56.287 -0.130 0.000 1.097 62 K CB 1.298 33.716 32.500 -0.136 0.000 1.634 62 K HN -0.016 nan 8.250 nan 0.000 0.335 63 V N 1.069 120.957 119.914 -0.043 0.000 2.287 63 V HA -0.249 3.871 4.120 0.001 0.000 0.248 63 V C 1.930 177.979 176.094 -0.075 0.000 1.053 63 V CA 1.635 63.896 62.300 -0.064 0.000 1.027 63 V CB -0.204 31.602 31.823 -0.029 0.000 0.646 63 V HN 0.604 nan 8.190 nan 0.000 0.447 64 E N -0.399 119.779 120.200 -0.037 0.000 2.347 64 E HA -0.071 4.280 4.350 0.001 0.000 0.196 64 E C 1.884 178.478 176.600 -0.010 0.000 1.008 64 E CA 0.588 56.973 56.400 -0.024 0.000 0.852 64 E CB -0.027 29.669 29.700 -0.006 0.000 0.783 64 E HN 0.461 nan 8.360 nan 0.000 0.505 65 L N 0.537 121.760 121.223 -0.000 0.000 2.477 65 L HA 0.076 4.416 4.340 0.001 0.000 0.220 65 L C 2.009 178.874 176.870 -0.009 0.000 1.106 65 L CA 1.115 56.001 54.840 0.078 0.000 0.851 65 L CB 0.017 42.170 42.059 0.158 0.000 0.994 65 L HN -0.134 nan 8.230 nan 0.000 0.462 66 K N -0.674 119.534 120.400 -0.320 0.000 2.137 66 K HA -0.069 4.251 4.320 0.001 0.000 0.202 66 K C 1.859 178.291 176.600 -0.280 0.000 1.052 66 K CA 0.813 56.634 56.287 -0.777 0.000 0.961 66 K CB 0.163 32.165 32.500 -0.829 0.000 0.741 66 K HN 0.190 nan 8.250 nan 0.000 0.452 67 K N 0.461 120.778 120.400 -0.139 0.000 2.288 67 K HA -0.098 4.223 4.320 0.001 0.000 0.201 67 K C 1.957 178.565 176.600 0.013 0.000 1.048 67 K CA 0.775 57.029 56.287 -0.054 0.000 0.956 67 K CB 0.148 32.614 32.500 -0.055 0.000 0.746 67 K HN 0.064 nan 8.250 nan 0.000 0.461 68 K N 0.284 120.713 120.400 0.049 0.000 2.076 68 K HA -0.069 4.251 4.320 0.001 0.000 0.204 68 K C 1.799 178.518 176.600 0.199 0.000 1.051 68 K CA 0.764 57.121 56.287 0.116 0.000 0.949 68 K CB 0.001 32.575 32.500 0.124 0.000 0.726 68 K HN -0.002 nan 8.250 nan 0.000 0.443 69 F N 1.975 121.965 119.950 0.068 0.000 2.325 69 F HA -0.086 4.446 4.527 0.008 0.000 0.299 69 F C 1.661 177.523 175.800 0.103 0.000 1.090 69 F CA 1.365 59.446 58.000 0.135 0.000 1.392 69 F CB -0.092 39.088 39.000 0.300 0.000 1.053 69 F HN 0.116 nan 8.300 nan 0.000 0.521 70 D N -1.296 119.152 120.400 0.080 0.000 2.178 70 D HA -0.213 4.427 4.640 0.001 0.000 0.202 70 D C 2.005 178.307 176.300 0.003 0.000 0.974 70 D CA 1.218 55.226 54.000 0.013 0.000 0.841 70 D CB -0.149 40.670 40.800 0.032 0.000 0.953 70 D HN 0.366 nan 8.370 nan 0.000 0.478 71 H N -0.680 118.353 119.070 -0.063 0.000 2.470 71 H HA 0.169 4.725 4.556 -0.000 0.000 0.289 71 H C 1.876 177.151 175.328 -0.088 0.000 1.033 71 H CA 1.010 57.025 56.048 -0.055 0.000 1.331 71 H CB 0.030 29.777 29.762 -0.024 0.000 1.414 71 H HN 0.183 nan 8.280 nan 0.000 0.545 72 I N -1.191 119.306 120.570 -0.121 0.000 2.286 72 I HA -0.263 3.907 4.170 0.001 0.000 0.245 72 I C 2.170 178.108 176.117 -0.299 0.000 1.104 72 I CA 0.718 61.892 61.300 -0.209 0.000 1.397 72 I CB -0.225 37.662 38.000 -0.187 0.000 1.072 72 I HN 0.321 nan 8.210 nan 0.000 0.417 73 C N 0.841 119.906 119.300 -0.390 0.000 2.422 73 C HA -0.124 4.336 4.460 0.001 0.000 0.279 73 C C 2.670 177.543 174.990 -0.195 0.000 1.305 73 C CA 0.829 59.647 59.018 -0.333 0.000 1.757 73 C CB -0.947 26.598 27.740 -0.324 0.000 1.962 73 C HN 0.403 nan 8.230 nan 0.000 0.499 74 K N 0.456 120.757 120.400 -0.165 0.000 2.288 74 K HA -0.050 4.271 4.320 0.001 0.000 0.201 74 K C 1.716 178.243 176.600 -0.121 0.000 1.048 74 K CA 0.886 57.106 56.287 -0.112 0.000 0.956 74 K CB -0.012 32.432 32.500 -0.095 0.000 0.746 74 K HN 0.494 nan 8.250 nan 0.000 0.461 75 K N 0.116 120.405 120.400 -0.184 0.000 2.374 75 K HA 0.016 4.337 4.320 0.001 0.000 0.196 75 K C 1.457 177.992 176.600 -0.107 0.000 1.023 75 K CA 0.596 56.790 56.287 -0.156 0.000 1.103 75 K CB 0.645 33.014 32.500 -0.219 0.000 0.848 75 K HN 0.186 nan 8.250 nan 0.000 0.528 76 T N -1.029 113.456 114.554 -0.115 0.000 3.023 76 T HA -0.042 4.308 4.350 0.001 0.000 0.266 76 T C 1.044 175.720 174.700 -0.040 0.000 1.093 76 T CA 0.134 62.169 62.100 -0.110 0.000 1.129 76 T CB -0.074 68.688 68.868 -0.177 0.000 0.899 76 T HN 0.057 nan 8.240 nan 0.000 0.491 77 M N -0.063 119.565 119.600 0.047 0.000 2.653 77 M HA -0.101 4.380 4.480 0.001 0.000 0.203 77 M C -0.565 175.894 176.300 0.265 0.000 0.502 77 M CA 0.350 55.780 55.300 0.217 0.000 0.601 77 M CB -2.480 30.201 32.600 0.135 0.000 2.228 77 M HN 0.495 nan 8.290 nan 0.000 0.711 78 I N -1.019 119.540 120.570 -0.018 0.000 2.404 78 I HA 0.484 4.654 4.170 0.001 0.000 0.293 78 I C 1.432 177.092 176.117 -0.760 0.000 0.992 78 I CA 0.005 61.126 61.300 -0.298 0.000 1.149 78 I CB 1.914 39.737 38.000 -0.294 0.000 1.315 78 I HN 0.275 nan 8.210 nan 0.000 0.446 79 G N 5.530 113.476 108.800 -1.425 0.000 2.576 79 G HA2 0.132 4.092 3.960 0.001 0.000 0.210 79 G HA3 0.132 4.092 3.960 0.001 0.000 0.210 79 G C 0.245 174.632 174.900 -0.856 0.000 1.143 79 G CA 0.211 44.261 45.100 -1.751 0.000 0.819 79 G HN 0.619 nan 8.290 nan 0.000 0.534 80 K N -1.100 118.865 120.400 -0.725 0.000 2.575 80 K HA 0.726 5.046 4.320 0.001 0.000 0.279 80 K C -1.496 174.789 176.600 -0.525 0.000 0.969 80 K CA -1.020 54.950 56.287 -0.528 0.000 0.868 80 K CB 1.792 33.969 32.500 -0.540 0.000 1.457 80 K HN 0.013 nan 8.250 nan 0.000 0.426 81 R N 0.666 120.869 120.500 -0.495 0.000 2.808 81 R HA 0.419 4.760 4.340 0.001 0.000 0.272 81 R C -1.495 174.373 176.300 -0.719 0.000 0.995 81 R CA -0.934 54.831 56.100 -0.559 0.000 0.917 81 R CB 1.724 31.687 30.300 -0.561 0.000 1.217 81 R HN 0.546 nan 8.270 nan 0.000 0.471 82 Y N 0.764 120.689 120.300 -0.625 0.000 2.377 82 Y HA 0.537 5.087 4.550 0.000 0.000 0.339 82 Y C -0.507 174.887 175.900 -0.844 0.000 1.011 82 Y CA -0.488 57.338 58.100 -0.456 0.000 1.093 82 Y CB 1.298 39.619 38.460 -0.231 0.000 1.201 82 Y HN 0.339 nan 8.280 nan 0.000 0.455 83 F N 0.834 120.744 119.950 -0.067 0.000 2.613 83 F HA 0.279 4.809 4.527 0.005 0.000 0.314 83 F C 0.678 176.378 175.800 -0.167 0.000 1.075 83 F CA -1.474 56.293 58.000 -0.388 0.000 0.945 83 F CB 1.411 39.648 39.000 -1.272 0.000 1.310 83 F HN 0.521 nan 8.300 nan 0.000 0.467 84 N N 0.687 119.406 118.700 0.032 0.000 2.449 84 N HA -0.040 4.700 4.740 0.001 0.000 0.191 84 N C -0.872 174.625 175.510 -0.021 0.000 1.161 84 N CA 0.329 53.427 53.050 0.080 0.000 0.863 84 N CB -0.448 38.064 38.487 0.041 0.000 0.980 84 N HN 0.604 nan 8.380 nan 0.000 0.458 85 Y N -1.227 119.066 120.300 -0.013 0.000 2.553 85 Y HA 0.684 5.240 4.550 0.010 0.000 0.347 85 Y C -0.852 174.996 175.900 -0.088 0.000 1.019 85 Y CA -1.696 56.248 58.100 -0.259 0.000 1.032 85 Y CB 0.911 39.290 38.460 -0.135 0.000 1.284 85 Y HN -0.109 nan 8.280 nan 0.000 0.466 86 D N -0.453 119.968 120.400 0.036 0.000 2.654 86 D HA 0.258 4.898 4.640 0.001 0.000 0.255 86 D C 0.225 176.721 176.300 0.327 0.000 1.101 86 D CA -0.786 53.272 54.000 0.097 0.000 1.116 86 D CB 0.756 41.392 40.800 -0.273 0.000 1.348 86 D HN 0.706 nan 8.370 nan 0.000 0.609 87 E N -0.619 119.698 120.200 0.196 0.000 2.204 87 E HA -0.179 4.171 4.350 0.001 0.000 0.195 87 E C 1.388 178.072 176.600 0.139 0.000 0.990 87 E CA 0.803 57.303 56.400 0.166 0.000 0.821 87 E CB 0.147 29.888 29.700 0.069 0.000 0.750 87 E HN 0.584 nan 8.360 nan 0.000 0.477 88 E N 0.127 120.407 120.200 0.132 0.000 2.107 88 E HA -0.158 4.192 4.350 0.001 0.000 0.191 88 E C 1.712 178.405 176.600 0.156 0.000 0.982 88 E CA 0.444 56.912 56.400 0.113 0.000 0.809 88 E CB -0.019 29.743 29.700 0.103 0.000 0.756 88 E HN 0.180 nan 8.360 nan 0.000 0.459 89 F N 0.975 120.975 119.950 0.083 0.000 2.186 89 F HA -0.095 4.432 4.527 0.001 0.000 0.299 89 F C 1.870 177.766 175.800 0.161 0.000 1.090 89 F CA 1.055 59.137 58.000 0.135 0.000 1.307 89 F CB 0.097 39.211 39.000 0.191 0.000 1.019 89 F HN -0.003 nan 8.300 nan 0.000 0.489 90 L N -0.132 121.283 121.223 0.320 0.000 2.275 90 L HA -0.176 4.164 4.340 0.001 0.000 0.215 90 L C 2.047 178.960 176.870 0.073 0.000 1.119 90 L CA 1.098 56.042 54.840 0.175 0.000 0.790 90 L CB -0.558 41.548 42.059 0.078 0.000 0.919 90 L HN 0.067 nan 8.230 nan 0.000 0.443 91 K N 0.143 120.558 120.400 0.026 0.000 2.439 91 K HA -0.095 4.225 4.320 0.001 0.000 0.197 91 K C 1.738 178.268 176.600 -0.118 0.000 1.041 91 K CA 0.685 56.952 56.287 -0.034 0.000 0.970 91 K CB 0.120 32.605 32.500 -0.025 0.000 0.773 91 K HN 0.295 nan 8.250 nan 0.000 0.479 92 K N -0.214 120.051 120.400 -0.224 0.000 2.418 92 K HA -0.014 4.307 4.320 0.001 0.000 0.195 92 K C -0.246 175.970 176.600 -0.640 0.000 1.035 92 K CA 0.625 56.621 56.287 -0.485 0.000 1.003 92 K CB 0.359 32.404 32.500 -0.759 0.000 0.793 92 K HN 0.109 nan 8.250 nan 0.000 0.494 93 Y N 0.027 120.243 120.300 -0.139 0.000 2.787 93 Y HA 0.223 4.766 4.550 -0.011 0.000 0.352 93 Y C -2.181 173.665 175.900 -0.089 0.000 1.027 93 Y CA -2.259 55.774 58.100 -0.112 0.000 1.219 93 Y CB 1.406 39.797 38.460 -0.114 0.000 1.110 93 Y HN -0.032 nan 8.280 nan 0.000 0.614 94 P HA -0.114 nan 4.420 nan 0.000 0.223 94 P C 1.101 178.403 177.300 0.004 0.000 1.151 94 P CA 1.207 64.306 63.100 -0.002 0.000 0.787 94 P CB 0.373 32.058 31.700 -0.024 0.000 0.788 95 N N 0.040 118.755 118.700 0.025 0.000 2.270 95 N HA -0.084 4.656 4.740 0.001 0.000 0.181 95 N C 1.565 177.069 175.510 -0.011 0.000 1.016 95 N CA 1.142 54.197 53.050 0.010 0.000 0.870 95 N CB -1.151 37.348 38.487 0.020 0.000 0.979 95 N HN 0.208 nan 8.380 nan 0.000 0.431 96 I N 1.285 121.852 120.570 -0.004 0.000 2.406 96 I HA -0.137 4.034 4.170 0.001 0.000 0.249 96 I C 1.753 177.829 176.117 -0.068 0.000 1.122 96 I CA 1.484 62.748 61.300 -0.059 0.000 1.431 96 I CB -0.404 37.528 38.000 -0.113 0.000 1.087 96 I HN 0.278 nan 8.210 nan 0.000 0.424 97 T N -1.965 112.556 114.554 -0.054 0.000 3.148 97 T HA 0.074 4.424 4.350 0.001 0.000 0.253 97 T C 0.934 175.588 174.700 -0.076 0.000 1.134 97 T CA 0.099 62.151 62.100 -0.079 0.000 1.051 97 T CB -0.469 68.350 68.868 -0.082 0.000 0.959 97 T HN 0.329 nan 8.240 nan 0.000 0.525 98 S N -0.318 115.357 115.700 -0.041 0.000 2.694 98 S HA 0.459 4.930 4.470 0.001 0.000 0.278 98 S C 0.680 175.297 174.600 0.029 0.000 1.152 98 S CA -0.843 57.351 58.200 -0.011 0.000 1.010 98 S CB 0.611 63.810 63.200 -0.002 0.000 1.104 98 S HN 0.197 nan 8.310 nan 0.000 0.547 99 Y N 1.299 121.574 120.300 -0.041 0.000 2.190 99 Y HA 0.141 4.691 4.550 -0.000 0.000 0.290 99 Y C 1.152 177.059 175.900 0.012 0.000 1.115 99 Y CA 1.852 59.943 58.100 -0.015 0.000 1.107 99 Y CB -0.212 38.246 38.460 -0.004 0.000 1.033 99 Y HN 0.795 nan 8.280 nan 0.000 0.502 100 D N -0.635 119.644 120.400 -0.202 0.000 2.650 100 D HA 0.124 4.764 4.640 0.001 0.000 0.265 100 D C -0.545 175.699 176.300 -0.094 0.000 1.339 100 D CA -0.189 53.661 54.000 -0.249 0.000 0.816 100 D CB -0.705 39.955 40.800 -0.233 0.000 1.091 100 D HN 0.336 nan 8.370 nan 0.000 0.483 101 E N 1.151 121.316 120.200 -0.058 0.000 2.366 101 E HA 0.279 4.630 4.350 0.001 0.000 0.266 101 E C -2.334 174.242 176.600 -0.040 0.000 1.051 101 E CA -1.891 54.490 56.400 -0.031 0.000 0.884 101 E CB 0.726 30.417 29.700 -0.015 0.000 1.006 101 E HN 0.011 nan 8.360 nan 0.000 0.417 102 P HA -0.087 nan 4.420 nan 0.000 0.260 102 P C -0.231 177.056 177.300 -0.021 0.000 1.185 102 P CA 0.705 63.791 63.100 -0.024 0.000 0.763 102 P CB 0.433 32.124 31.700 -0.014 0.000 0.776 103 S N 1.607 117.289 115.700 -0.031 0.000 2.800 103 S HA 0.036 4.507 4.470 0.001 0.000 0.266 103 S C 1.175 175.750 174.600 -0.042 0.000 1.029 103 S CA -0.317 57.863 58.200 -0.033 0.000 1.302 103 S CB -0.734 62.436 63.200 -0.050 0.000 1.212 103 S HN 0.229 nan 8.310 nan 0.000 0.683 104 L N 3.215 124.416 121.223 -0.037 0.000 2.042 104 L HA -0.006 4.335 4.340 0.001 0.000 0.210 104 L C 1.854 178.703 176.870 -0.034 0.000 1.076 104 L CA 2.134 56.951 54.840 -0.037 0.000 0.749 104 L CB -0.950 41.091 42.059 -0.030 0.000 0.893 104 L HN 0.234 nan 8.230 nan 0.000 0.432 105 N N 0.109 118.796 118.700 -0.021 0.000 2.069 105 N HA -0.199 4.541 4.740 0.001 0.000 0.191 105 N C 1.552 177.057 175.510 -0.008 0.000 1.031 105 N CA 1.705 54.749 53.050 -0.010 0.000 0.852 105 N CB -0.551 37.938 38.487 0.002 0.000 1.018 105 N HN 0.437 nan 8.380 nan 0.000 0.423 106 D N 0.291 120.684 120.400 -0.012 0.000 2.144 106 D HA -0.043 4.597 4.640 0.001 0.000 0.200 106 D C 2.010 178.229 176.300 -0.134 0.000 0.978 106 D CA 0.716 54.694 54.000 -0.036 0.000 0.833 106 D CB -0.063 40.728 40.800 -0.014 0.000 0.961 106 D HN 0.290 nan 8.370 nan 0.000 0.470 107 R N 0.243 120.672 120.500 -0.119 0.000 2.092 107 R HA -0.024 4.317 4.340 0.001 0.000 0.231 107 R C 2.285 178.550 176.300 -0.059 0.000 1.119 107 R CA 0.742 56.776 56.100 -0.110 0.000 0.970 107 R CB -0.040 30.207 30.300 -0.089 0.000 0.864 107 R HN 0.186 nan 8.270 nan 0.000 0.440 108 Q N 0.664 120.438 119.800 -0.042 0.000 2.079 108 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 108 Q C 1.420 177.418 176.000 -0.003 0.000 0.974 108 Q CA 1.297 57.085 55.803 -0.025 0.000 0.840 108 Q CB -0.118 28.604 28.738 -0.027 0.000 0.898 108 Q HN 0.335 nan 8.270 nan 0.000 0.430 109 D N 0.230 120.632 120.400 0.004 0.000 2.218 109 D HA -0.079 4.561 4.640 0.001 0.000 0.204 109 D C 1.871 178.204 176.300 0.056 0.000 0.976 109 D CA 0.768 54.789 54.000 0.035 0.000 0.853 109 D CB 0.005 40.838 40.800 0.054 0.000 0.939 109 D HN 0.284 nan 8.370 nan 0.000 0.481 110 I N -0.285 120.307 120.570 0.036 0.000 2.385 110 I HA -0.152 4.018 4.170 0.001 0.000 0.244 110 I C 2.218 178.376 176.117 0.068 0.000 1.089 110 I CA 0.392 61.738 61.300 0.077 0.000 1.410 110 I CB 0.040 38.073 38.000 0.055 0.000 1.117 110 I HN 0.006 nan 8.210 nan 0.000 0.429 111 C N 0.124 119.447 119.300 0.040 0.000 2.457 111 C HA -0.056 4.404 4.460 0.001 0.000 0.278 111 C C 2.877 177.900 174.990 0.054 0.000 1.309 111 C CA 0.152 59.199 59.018 0.047 0.000 1.735 111 C CB -0.549 27.207 27.740 0.025 0.000 1.992 111 C HN 0.319 nan 8.230 nan 0.000 0.493 112 V N 2.488 122.425 119.914 0.038 0.000 2.287 112 V HA -0.153 3.967 4.120 0.001 0.000 0.248 112 V C 0.192 176.313 176.094 0.045 0.000 1.053 112 V CA 2.626 64.949 62.300 0.039 0.000 1.027 112 V CB -1.642 30.195 31.823 0.023 0.000 0.646 112 V HN 0.501 nan 8.190 nan 0.000 0.447 113 P HA 0.096 nan 4.420 nan 0.000 0.238 113 P C 1.652 178.988 177.300 0.060 0.000 1.183 113 P CA 1.383 64.514 63.100 0.051 0.000 0.813 113 P CB 0.163 31.898 31.700 0.059 0.000 0.944 114 G N 0.888 109.732 108.800 0.074 0.000 2.394 114 G HA2 -0.142 3.818 3.960 0.001 0.000 0.215 114 G HA3 -0.142 3.818 3.960 0.001 0.000 0.215 114 G C 1.625 176.581 174.900 0.095 0.000 1.165 114 G CA 0.550 45.699 45.100 0.082 0.000 0.784 114 G HN 0.107 nan 8.290 nan 0.000 0.535 115 V N 1.875 121.858 119.914 0.115 0.000 2.295 115 V HA -0.091 4.029 4.120 0.001 0.000 0.246 115 V C 0.230 176.482 176.094 0.264 0.000 1.049 115 V CA 2.094 64.504 62.300 0.185 0.000 1.024 115 V CB -0.942 31.016 31.823 0.225 0.000 0.648 115 V HN 0.272 nan 8.190 nan 0.000 0.447 116 P HA -0.079 nan 4.420 nan 0.000 0.218 116 P C 1.616 178.981 177.300 0.108 0.000 1.149 116 P CA 1.674 64.806 63.100 0.053 0.000 0.817 116 P CB -0.086 31.526 31.700 -0.148 0.000 0.785 117 A N -0.558 122.310 122.820 0.079 0.000 1.898 117 A HA -0.157 4.164 4.320 0.001 0.000 0.216 117 A C 2.083 179.704 177.584 0.061 0.000 1.181 117 A CA 1.337 53.410 52.037 0.059 0.000 0.620 117 A CB -1.593 17.438 19.000 0.051 0.000 0.819 117 A HN 0.153 nan 8.150 nan 0.000 0.442 118 L N 0.046 121.315 121.223 0.076 0.000 2.093 118 L HA 0.057 4.397 4.340 0.001 0.000 0.208 118 L C 2.359 179.257 176.870 0.046 0.000 1.085 118 L CA 2.162 57.030 54.840 0.047 0.000 0.755 118 L CB -0.990 41.098 42.059 0.049 0.000 0.904 118 L HN 0.290 nan 8.230 nan 0.000 0.435 119 G N -1.923 106.950 108.800 0.121 0.000 2.422 119 G HA2 -0.231 3.729 3.960 0.001 0.000 0.218 119 G HA3 -0.231 3.729 3.960 0.001 0.000 0.218 119 G C 1.442 176.396 174.900 0.088 0.000 1.146 119 G CA 1.124 46.291 45.100 0.110 0.000 0.769 119 G HN 0.414 nan 8.290 nan 0.000 0.547 120 T N 0.825 115.443 114.554 0.106 0.000 2.788 120 T HA -0.059 4.292 4.350 0.001 0.000 0.268 120 T C 2.169 176.874 174.700 0.009 0.000 1.044 120 T CA 1.438 63.572 62.100 0.056 0.000 1.139 120 T CB -0.142 68.751 68.868 0.042 0.000 0.867 120 T HN 0.474 nan 8.240 nan 0.000 0.454 121 E N 0.952 121.148 120.200 -0.007 0.000 2.077 121 E HA -0.084 4.266 4.350 0.001 0.000 0.193 121 E C 2.505 179.064 176.600 -0.068 0.000 0.989 121 E CA 1.052 57.427 56.400 -0.042 0.000 0.800 121 E CB -0.171 29.492 29.700 -0.060 0.000 0.746 121 E HN 0.486 nan 8.360 nan 0.000 0.452 122 A N 1.269 124.043 122.820 -0.077 0.000 1.929 122 A HA 0.016 4.336 4.320 0.001 0.000 0.216 122 A C 2.352 179.880 177.584 -0.092 0.000 1.176 122 A CA 1.333 53.302 52.037 -0.114 0.000 0.628 122 A CB -0.423 18.496 19.000 -0.134 0.000 0.816 122 A HN 0.276 nan 8.150 nan 0.000 0.444 123 A N -0.458 122.327 122.820 -0.057 0.000 1.933 123 A HA 0.012 4.333 4.320 0.001 0.000 0.218 123 A C 2.183 179.754 177.584 -0.023 0.000 1.175 123 A CA 1.682 53.694 52.037 -0.041 0.000 0.628 123 A CB -0.862 18.134 19.000 -0.007 0.000 0.814 123 A HN 0.352 nan 8.150 nan 0.000 0.444 124 V N 0.204 120.107 119.914 -0.017 0.000 2.407 124 V HA -0.283 3.837 4.120 0.001 0.000 0.248 124 V C 2.443 178.532 176.094 -0.008 0.000 1.055 124 V CA 2.397 64.694 62.300 -0.005 0.000 1.049 124 V CB -0.621 31.195 31.823 -0.011 0.000 0.662 124 V HN 0.564 nan 8.190 nan 0.000 0.455 125 K N 0.088 120.466 120.400 -0.036 0.000 2.103 125 K HA -0.038 4.282 4.320 0.001 0.000 0.204 125 K C 2.300 178.884 176.600 -0.027 0.000 1.052 125 K CA 1.310 57.572 56.287 -0.043 0.000 0.945 125 K CB -0.350 32.102 32.500 -0.081 0.000 0.722 125 K HN 0.467 nan 8.250 nan 0.000 0.443 126 A N 1.481 124.277 122.820 -0.040 0.000 1.898 126 A HA -0.115 4.205 4.320 0.001 0.000 0.216 126 A C 2.105 179.719 177.584 0.049 0.000 1.181 126 A CA 1.186 53.202 52.037 -0.034 0.000 0.620 126 A CB -0.524 18.422 19.000 -0.090 0.000 0.819 126 A HN 0.153 nan 8.150 nan 0.000 0.442 127 I N -0.697 119.920 120.570 0.078 0.000 2.315 127 I HA -0.211 3.959 4.170 0.001 0.000 0.248 127 I C 2.507 178.748 176.117 0.207 0.000 1.117 127 I CA 1.664 63.094 61.300 0.217 0.000 1.404 127 I CB -0.207 37.896 38.000 0.172 0.000 1.071 127 I HN 0.372 nan 8.210 nan 0.000 0.419 128 E N 1.268 121.528 120.200 0.099 0.000 2.072 128 E HA -0.265 4.085 4.350 0.001 0.000 0.191 128 E C 2.041 178.678 176.600 0.060 0.000 0.985 128 E CA 1.457 57.892 56.400 0.058 0.000 0.801 128 E CB -0.100 29.613 29.700 0.022 0.000 0.750 128 E HN 0.415 nan 8.360 nan 0.000 0.452 129 E N -1.035 119.209 120.200 0.073 0.000 2.072 129 E HA -0.180 4.170 4.350 0.001 0.000 0.191 129 E C 1.726 178.403 176.600 0.128 0.000 0.985 129 E CA 1.108 57.549 56.400 0.068 0.000 0.801 129 E CB -0.384 29.341 29.700 0.042 0.000 0.750 129 E HN 0.422 nan 8.360 nan 0.000 0.452 130 W N 0.738 122.012 121.300 -0.043 0.000 2.338 130 W HA -0.138 4.522 4.660 0.001 0.000 0.304 130 W C 1.562 178.061 176.519 -0.033 0.000 1.212 130 W CA 2.783 60.104 57.345 -0.041 0.000 1.264 130 W CB -0.512 28.925 29.460 -0.038 0.000 1.142 130 W HN 0.347 nan 8.180 nan 0.000 0.512 131 G N 0.080 108.851 108.800 -0.049 0.000 2.225 131 G HA2 -0.321 3.639 3.960 0.001 0.000 0.254 131 G HA3 -0.321 3.639 3.960 0.001 0.000 0.254 131 G C 0.744 175.406 174.900 -0.397 0.000 0.988 131 G CA 0.281 45.260 45.100 -0.202 0.000 0.625 131 G HN 0.405 nan 8.290 nan 0.000 0.527 132 R N 0.857 120.845 120.500 -0.853 0.000 2.532 132 R HA 0.493 4.833 4.340 0.001 0.000 0.272 132 R C -2.375 173.593 176.300 -0.553 0.000 1.032 132 R CA -1.780 53.764 56.100 -0.926 0.000 1.089 132 R CB 0.499 29.827 30.300 -1.620 0.000 1.098 132 R HN 0.072 nan 8.270 nan 0.000 0.526 133 P HA -0.056 nan 4.420 nan 0.000 0.266 133 P C -0.067 177.278 177.300 0.075 0.000 1.195 133 P CA 0.144 63.196 63.100 -0.081 0.000 0.768 133 P CB 0.563 32.225 31.700 -0.062 0.000 0.838 134 K N 0.850 121.330 120.400 0.134 0.000 2.280 134 K HA -0.115 4.205 4.320 0.001 0.000 0.202 134 K C 1.371 178.072 176.600 0.168 0.000 1.047 134 K CA 1.767 58.175 56.287 0.201 0.000 0.942 134 K CB -0.538 32.039 32.500 0.128 0.000 0.739 134 K HN 0.393 nan 8.250 nan 0.000 0.457 135 S N 0.902 116.672 115.700 0.117 0.000 2.481 135 S HA -0.070 4.401 4.470 0.001 0.000 0.231 135 S C 1.372 176.011 174.600 0.065 0.000 0.996 135 S CA 0.685 58.941 58.200 0.094 0.000 0.942 135 S CB -0.048 63.193 63.200 0.068 0.000 0.768 135 S HN 0.461 nan 8.310 nan 0.000 0.520 136 E N 0.358 120.639 120.200 0.134 0.000 2.489 136 E HA 0.201 4.551 4.350 0.001 0.000 0.193 136 E C -0.352 176.404 176.600 0.261 0.000 1.057 136 E CA -0.167 56.340 56.400 0.178 0.000 0.866 136 E CB 0.139 29.937 29.700 0.165 0.000 0.916 136 E HN 0.449 nan 8.360 nan 0.000 0.500 137 I N 2.002 122.703 120.570 0.218 0.000 2.379 137 I HA -0.039 4.132 4.170 0.001 0.000 0.290 137 I C 1.561 177.730 176.117 0.087 0.000 1.063 137 I CA 0.565 61.933 61.300 0.113 0.000 1.351 137 I CB 0.964 39.000 38.000 0.061 0.000 1.410 137 I HN 0.069 nan 8.210 nan 0.000 0.505 138 T N 2.616 117.234 114.554 0.107 0.000 3.040 138 T HA 0.127 4.477 4.350 0.001 0.000 0.252 138 T C 0.461 175.124 174.700 -0.060 0.000 1.064 138 T CA 0.391 62.528 62.100 0.061 0.000 1.110 138 T CB 0.061 69.023 68.868 0.157 0.000 0.921 138 T HN 0.536 nan 8.240 nan 0.000 0.480 139 H N 0.002 119.111 119.070 0.064 0.000 2.717 139 H HA 0.737 5.294 4.556 0.000 0.000 0.366 139 H C -1.537 173.850 175.328 0.099 0.000 1.132 139 H CA -1.047 55.080 56.048 0.131 0.000 1.180 139 H CB 1.945 31.772 29.762 0.109 0.000 1.678 139 H HN 0.157 nan 8.280 nan 0.000 0.537 140 L N 2.981 124.374 121.223 0.283 0.000 2.376 140 L HA 0.582 4.922 4.340 0.001 0.000 0.275 140 L C -1.517 175.525 176.870 0.287 0.000 0.987 140 L CA -0.620 54.340 54.840 0.199 0.000 0.828 140 L CB 1.484 43.625 42.059 0.137 0.000 1.249 140 L HN 0.494 nan 8.230 nan 0.000 0.409 141 V N 6.180 126.193 119.914 0.165 0.000 2.313 141 V HA 0.380 4.500 4.120 0.001 0.000 0.278 141 V C -0.489 175.628 176.094 0.038 0.000 1.017 141 V CA -0.341 62.032 62.300 0.121 0.000 0.823 141 V CB 0.868 32.670 31.823 -0.034 0.000 1.010 141 V HN 0.647 nan 8.190 nan 0.000 0.443 142 F N 4.802 124.719 119.950 -0.055 0.000 2.422 142 F HA 0.701 5.228 4.527 -0.001 0.000 0.333 142 F C 0.000 175.709 175.800 -0.152 0.000 1.095 142 F CA -0.326 57.616 58.000 -0.097 0.000 1.038 142 F CB 1.298 40.246 39.000 -0.086 0.000 1.156 142 F HN 0.555 nan 8.300 nan 0.000 0.483 143 C N 5.347 124.344 119.300 -0.506 0.000 2.481 143 C HA 0.820 5.280 4.460 0.001 0.000 0.324 143 C C -0.829 174.021 174.990 -0.233 0.000 1.170 143 C CA -0.001 58.844 59.018 -0.288 0.000 1.361 143 C CB 0.587 28.133 27.740 -0.323 0.000 1.977 143 C HN 0.987 nan 8.230 nan 0.000 0.459 144 T N 2.826 117.397 114.554 0.028 0.000 2.957 144 T HA 0.437 4.787 4.350 0.001 0.000 0.336 144 T C 0.092 174.868 174.700 0.126 0.000 1.462 144 T CA -0.193 61.965 62.100 0.097 0.000 1.073 144 T CB 1.579 70.614 68.868 0.278 0.000 1.319 144 T HN 0.604 nan 8.240 nan 0.000 0.485 145 S N 1.237 116.944 115.700 0.012 0.000 2.578 145 S HA 0.252 4.722 4.470 0.001 0.000 0.231 145 S C 0.028 174.602 174.600 -0.043 0.000 0.994 145 S CA -0.252 57.929 58.200 -0.033 0.000 0.956 145 S CB -0.007 63.122 63.200 -0.118 0.000 0.870 145 S HN 0.753 nan 8.310 nan 0.000 0.494 146 C N 2.898 122.197 119.300 -0.000 0.000 2.317 146 C HA 0.774 5.235 4.460 0.001 0.000 0.306 146 C C 0.855 175.850 174.990 0.007 0.000 1.087 146 C CA -0.961 58.051 59.018 -0.009 0.000 1.529 146 C CB -0.747 26.995 27.740 0.003 0.000 1.880 146 C HN 0.618 nan 8.230 nan 0.000 0.417 147 G N 2.177 110.939 108.800 -0.064 0.000 2.907 147 G HA2 0.274 4.234 3.960 0.001 0.000 0.686 147 G HA3 0.274 4.234 3.960 0.001 0.000 0.686 147 G C -1.042 173.698 174.900 -0.266 0.000 1.115 147 G CA -0.253 44.789 45.100 -0.096 0.000 0.760 147 G HN 1.740 nan 8.290 nan 0.000 0.620 148 V N -1.343 118.375 119.914 -0.327 0.000 2.841 148 V HA 0.986 5.107 4.120 0.001 0.000 0.310 148 V C -0.476 175.506 176.094 -0.186 0.000 1.090 148 V CA -0.427 61.532 62.300 -0.568 0.000 0.930 148 V CB 2.198 33.632 31.823 -0.648 0.000 1.014 148 V HN 1.312 nan 8.190 nan 0.000 0.425 149 D N 2.472 122.854 120.400 -0.030 0.000 2.653 149 D HA 0.609 5.249 4.640 0.001 0.000 0.258 149 D C -1.305 175.031 176.300 0.060 0.000 1.252 149 D CA -0.472 53.540 54.000 0.020 0.000 0.777 149 D CB 2.254 43.070 40.800 0.026 0.000 1.339 149 D HN 0.756 nan 8.370 nan 0.000 0.422 150 M N 2.548 122.145 119.600 -0.004 0.000 2.093 150 M HA 0.365 4.846 4.480 0.001 0.000 0.297 150 M C -2.265 173.960 176.300 -0.124 0.000 0.938 150 M CA -1.566 53.707 55.300 -0.045 0.000 0.920 150 M CB 1.891 34.470 32.600 -0.036 0.000 1.517 150 M HN 0.239 nan 8.290 nan 0.000 0.427 151 P HA 0.185 nan 4.420 nan 0.000 0.271 151 P C -0.275 176.958 177.300 -0.112 0.000 1.216 151 P CA -0.130 62.786 63.100 -0.306 0.000 0.771 151 P CB 0.597 31.776 31.700 -0.869 0.000 0.864 152 S N 1.488 117.177 115.700 -0.018 0.000 2.598 152 S HA 0.176 4.646 4.470 0.001 0.000 0.256 152 S C 1.608 176.207 174.600 -0.002 0.000 1.350 152 S CA -0.125 58.111 58.200 0.060 0.000 0.984 152 S CB -0.031 63.159 63.200 -0.016 0.000 0.930 152 S HN 0.612 nan 8.310 nan 0.000 0.577 153 A N 1.206 123.981 122.820 -0.074 0.000 1.986 153 A HA -0.193 4.127 4.320 0.001 0.000 0.220 153 A C 1.928 179.070 177.584 -0.736 0.000 1.171 153 A CA 1.790 53.592 52.037 -0.393 0.000 0.640 153 A CB -1.190 17.568 19.000 -0.403 0.000 0.811 153 A HN 0.971 nan 8.150 nan 0.000 0.451 154 D N -0.923 119.204 120.400 -0.456 0.000 2.144 154 D HA -0.208 4.433 4.640 0.001 0.000 0.200 154 D C 1.791 178.017 176.300 -0.123 0.000 0.978 154 D CA 1.325 55.178 54.000 -0.246 0.000 0.833 154 D CB -0.798 39.977 40.800 -0.042 0.000 0.961 154 D HN 0.492 nan 8.370 nan 0.000 0.470 155 F N 1.635 121.471 119.950 -0.190 0.000 2.102 155 F HA -0.180 4.348 4.527 0.000 0.000 0.298 155 F C 2.440 178.163 175.800 -0.129 0.000 1.105 155 F CA 1.465 59.390 58.000 -0.125 0.000 1.239 155 F CB -0.076 38.866 39.000 -0.096 0.000 0.991 155 F HN -0.210 nan 8.300 nan 0.000 0.474 156 Q N -0.289 119.517 119.800 0.009 0.000 2.124 156 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 156 Q C 2.613 178.507 176.000 -0.178 0.000 0.977 156 Q CA 1.588 57.344 55.803 -0.077 0.000 0.850 156 Q CB -1.571 27.153 28.738 -0.024 0.000 0.901 156 Q HN 0.614 nan 8.270 nan 0.000 0.429 157 C N 0.764 119.920 119.300 -0.239 0.000 2.446 157 C HA 0.017 4.477 4.460 0.001 0.000 0.277 157 C C 2.888 177.818 174.990 -0.099 0.000 1.275 157 C CA 0.990 59.925 59.018 -0.138 0.000 1.727 157 C CB -1.033 26.651 27.740 -0.092 0.000 2.010 157 C HN 0.571 nan 8.230 nan 0.000 0.486 158 A N 0.098 122.830 122.820 -0.146 0.000 1.933 158 A HA -0.206 4.115 4.320 0.001 0.000 0.218 158 A C 2.316 179.781 177.584 -0.199 0.000 1.175 158 A CA 2.051 54.000 52.037 -0.147 0.000 0.628 158 A CB -0.730 18.166 19.000 -0.173 0.000 0.814 158 A HN 0.771 nan 8.150 nan 0.000 0.444 159 K N -0.361 119.853 120.400 -0.310 0.000 2.057 159 K HA -0.017 4.303 4.320 0.001 0.000 0.206 159 K C 1.849 178.357 176.600 -0.152 0.000 1.050 159 K CA 1.246 57.356 56.287 -0.294 0.000 0.935 159 K CB -0.277 31.980 32.500 -0.405 0.000 0.715 159 K HN 0.473 nan 8.250 nan 0.000 0.439 160 L N 0.858 122.013 121.223 -0.114 0.000 2.141 160 L HA -0.141 4.200 4.340 0.001 0.000 0.209 160 L C 2.235 179.082 176.870 -0.039 0.000 1.094 160 L CA 0.777 55.582 54.840 -0.058 0.000 0.763 160 L CB -0.170 41.867 42.059 -0.036 0.000 0.908 160 L HN 0.212 nan 8.230 nan 0.000 0.437 161 L N -0.656 120.543 121.223 -0.040 0.000 2.341 161 L HA 0.091 4.431 4.340 0.001 0.000 0.214 161 L C 1.350 178.210 176.870 -0.017 0.000 1.115 161 L CA 0.646 55.477 54.840 -0.016 0.000 0.820 161 L CB -0.357 41.702 42.059 -0.001 0.000 0.944 161 L HN 0.463 nan 8.230 nan 0.000 0.452 162 G N 0.758 109.532 108.800 -0.043 0.000 2.212 162 G HA2 -0.244 3.717 3.960 0.001 0.000 0.255 162 G HA3 -0.244 3.717 3.960 0.001 0.000 0.255 162 G C 0.136 175.027 174.900 -0.016 0.000 1.062 162 G CA -0.243 44.833 45.100 -0.039 0.000 0.815 162 G HN 0.167 nan 8.290 nan 0.000 0.497 163 L N -0.621 120.590 121.223 -0.021 0.000 2.472 163 L HA 0.365 4.705 4.340 0.001 0.000 0.260 163 L C 1.439 178.327 176.870 0.029 0.000 1.209 163 L CA -0.915 53.939 54.840 0.023 0.000 0.817 163 L CB 0.333 42.402 42.059 0.016 0.000 1.106 163 L HN 0.361 nan 8.230 nan 0.000 0.479 164 H N 0.287 119.347 119.070 -0.017 0.000 2.871 164 H HA 0.016 4.572 4.556 0.001 0.000 0.355 164 H C 0.798 176.105 175.328 -0.035 0.000 1.092 164 H CA 0.690 56.727 56.048 -0.019 0.000 1.420 164 H CB 1.260 31.019 29.762 -0.004 0.000 1.400 164 H HN 0.663 nan 8.280 nan 0.000 0.604 165 A N 3.615 126.233 122.820 -0.336 0.000 2.070 165 A HA -0.178 4.142 4.320 0.001 0.000 0.220 165 A C 1.498 179.055 177.584 -0.044 0.000 1.159 165 A CA 1.467 53.395 52.037 -0.183 0.000 0.656 165 A CB -0.106 18.761 19.000 -0.222 0.000 0.800 165 A HN 0.796 nan 8.150 nan 0.000 0.453 166 N N -0.339 118.415 118.700 0.090 0.000 2.313 166 N HA 0.099 4.840 4.740 0.001 0.000 0.207 166 N C -0.057 175.494 175.510 0.068 0.000 1.141 166 N CA 0.010 53.136 53.050 0.127 0.000 0.830 166 N CB 0.350 38.965 38.487 0.214 0.000 1.008 166 N HN 0.228 nan 8.380 nan 0.000 0.481 167 V N 2.021 121.967 119.914 0.053 0.000 2.529 167 V HA 0.036 4.157 4.120 0.001 0.000 0.292 167 V C -0.195 175.870 176.094 -0.048 0.000 1.028 167 V CA -0.465 61.836 62.300 0.001 0.000 1.074 167 V CB 0.169 32.010 31.823 0.029 0.000 0.958 167 V HN 0.214 nan 8.190 nan 0.000 0.481 168 N N 7.070 125.694 118.700 -0.126 0.000 2.405 168 N HA 0.218 4.958 4.740 0.001 0.000 0.260 168 N C -0.521 174.970 175.510 -0.032 0.000 1.152 168 N CA 0.102 53.072 53.050 -0.134 0.000 0.948 168 N CB 0.765 39.121 38.487 -0.219 0.000 1.111 168 N HN 0.647 nan 8.380 nan 0.000 0.485 169 K N 2.169 122.471 120.400 -0.165 0.000 2.123 169 K HA 0.408 4.729 4.320 0.001 0.000 0.259 169 K C -0.945 175.408 176.600 -0.411 0.000 0.960 169 K CA -0.522 55.702 56.287 -0.105 0.000 0.872 169 K CB 1.231 33.712 32.500 -0.031 0.000 1.079 169 K HN 0.364 nan 8.250 nan 0.000 0.440 170 Y N 0.295 120.647 120.300 0.088 0.000 2.346 170 Y HA 0.260 4.810 4.550 0.000 0.000 0.332 170 Y C -0.576 175.341 175.900 0.028 0.000 0.985 170 Y CA -0.976 57.191 58.100 0.112 0.000 1.112 170 Y CB 1.681 40.277 38.460 0.226 0.000 1.170 170 Y HN 0.532 nan 8.280 nan 0.000 0.447 171 C N 6.416 125.739 119.300 0.039 0.000 2.271 171 C HA 0.613 5.073 4.460 0.001 0.000 0.323 171 C C -0.041 174.855 174.990 -0.158 0.000 1.245 171 C CA -0.770 58.164 59.018 -0.140 0.000 1.548 171 C CB -1.370 26.142 27.740 -0.380 0.000 2.214 171 C HN 0.796 nan 8.230 nan 0.000 0.477 172 I N 7.425 127.902 120.570 -0.155 0.000 2.276 172 I HA 0.235 4.406 4.170 0.001 0.000 0.290 172 I C -0.713 175.393 176.117 -0.018 0.000 1.109 172 I CA -0.117 61.108 61.300 -0.126 0.000 1.229 172 I CB -0.128 37.694 38.000 -0.297 0.000 1.452 172 I HN 0.532 nan 8.210 nan 0.000 0.497 173 Y N 5.531 125.846 120.300 0.024 0.000 2.323 173 Y HA 0.342 4.894 4.550 0.004 0.000 0.331 173 Y C 0.846 176.740 175.900 -0.009 0.000 1.092 173 Y CA -1.687 56.424 58.100 0.019 0.000 1.150 173 Y CB 1.339 39.822 38.460 0.039 0.000 1.200 173 Y HN 0.467 nan 8.280 nan 0.000 0.472 174 M N 2.332 122.020 119.600 0.147 0.000 2.212 174 M HA -0.290 4.190 4.480 0.001 0.000 0.193 174 M C 0.053 176.333 176.300 -0.034 0.000 0.493 174 M CA 0.522 55.838 55.300 0.026 0.000 0.427 174 M CB -0.410 32.209 32.600 0.030 0.000 1.120 174 M HN 0.639 nan 8.290 nan 0.000 0.929 175 Q N -0.564 119.141 119.800 -0.158 0.000 2.219 175 Q HA 0.357 4.697 4.340 0.001 0.000 0.209 175 Q C 1.220 176.727 176.000 -0.823 0.000 0.854 175 Q CA 0.912 56.457 55.803 -0.429 0.000 0.960 175 Q CB 0.866 29.378 28.738 -0.375 0.000 1.116 175 Q HN 0.831 nan 8.270 nan 0.000 0.500 179 A N 1.876 124.443 122.820 -0.421 0.000 2.076 179 A HA 0.065 4.386 4.320 0.001 0.000 0.220 179 A C 2.234 179.690 177.584 -0.213 0.000 1.160 179 A CA 1.990 53.838 52.037 -0.315 0.000 0.653 179 A CB -1.277 17.499 19.000 -0.373 0.000 0.801 179 A HN 0.771 nan 8.150 nan 0.000 0.455 180 G N -0.953 107.722 108.800 -0.208 0.000 2.471 180 G HA2 0.123 4.084 3.960 0.001 0.000 0.219 180 G HA3 0.123 4.084 3.960 0.001 0.000 0.219 180 G C 1.326 176.148 174.900 -0.129 0.000 1.125 180 G CA 1.128 46.130 45.100 -0.162 0.000 0.775 180 G HN 0.647 nan 8.290 nan 0.000 0.548 181 G N 0.214 108.950 108.800 -0.106 0.000 2.441 181 G HA2 -0.030 3.930 3.960 0.001 0.000 0.212 181 G HA3 -0.030 3.930 3.960 0.001 0.000 0.212 181 G C 1.783 176.667 174.900 -0.026 0.000 1.164 181 G CA 1.401 46.459 45.100 -0.070 0.000 0.811 181 G HN 0.320 nan 8.290 nan 0.000 0.535 182 T N 1.764 116.325 114.554 0.011 0.000 2.759 182 T HA -0.187 4.164 4.350 0.001 0.000 0.269 182 T C 2.685 177.368 174.700 -0.028 0.000 1.042 182 T CA 1.872 64.005 62.100 0.055 0.000 1.140 182 T CB -0.524 68.384 68.868 0.067 0.000 0.864 182 T HN 0.323 nan 8.240 nan 0.000 0.455 183 V N -0.289 119.531 119.914 -0.157 0.000 2.490 183 V HA -0.110 4.011 4.120 0.001 0.000 0.250 183 V C 2.265 178.305 176.094 -0.090 0.000 1.061 183 V CA 1.237 63.415 62.300 -0.204 0.000 1.064 183 V CB -0.932 30.753 31.823 -0.230 0.000 0.670 183 V HN 0.281 nan 8.190 nan 0.000 0.461 184 M N 0.447 120.007 119.600 -0.067 0.000 2.254 184 M HA -0.000 4.480 4.480 0.001 0.000 0.265 184 M C 2.389 178.680 176.300 -0.015 0.000 1.066 184 M CA 1.966 57.233 55.300 -0.056 0.000 1.123 184 M CB -1.274 31.286 32.600 -0.067 0.000 1.388 184 M HN 0.468 nan 8.290 nan 0.000 0.425 185 R N -0.508 120.013 120.500 0.035 0.000 2.075 185 R HA -0.164 4.176 4.340 0.001 0.000 0.232 185 R C 2.088 178.435 176.300 0.079 0.000 1.126 185 R CA 1.472 57.608 56.100 0.060 0.000 0.963 185 R CB -0.176 30.183 30.300 0.099 0.000 0.858 185 R HN 0.161 nan 8.270 nan 0.000 0.435 186 Y N 0.216 120.449 120.300 -0.111 0.000 2.133 186 Y HA -0.058 4.493 4.550 0.001 0.000 0.287 186 Y C 2.416 178.172 175.900 -0.240 0.000 1.134 186 Y CA 1.338 59.334 58.100 -0.174 0.000 1.133 186 Y CB -0.713 37.634 38.460 -0.189 0.000 0.987 186 Y HN 0.220 nan 8.280 nan 0.000 0.502 187 A N 0.005 122.809 122.820 -0.027 0.000 1.940 187 A HA -0.263 4.058 4.320 0.001 0.000 0.219 187 A C 2.291 179.794 177.584 -0.135 0.000 1.176 187 A CA 1.982 53.943 52.037 -0.126 0.000 0.631 187 A CB -0.720 18.211 19.000 -0.115 0.000 0.814 187 A HN 0.458 nan 8.150 nan 0.000 0.446 188 K N -0.435 119.911 120.400 -0.091 0.000 1.991 188 K HA -0.226 4.095 4.320 0.001 0.000 0.212 188 K C 1.361 177.900 176.600 -0.102 0.000 1.049 188 K CA 1.906 58.144 56.287 -0.081 0.000 0.932 188 K CB -0.283 32.186 32.500 -0.052 0.000 0.717 188 K HN 0.358 nan 8.250 nan 0.000 0.441 189 D N 0.510 120.841 120.400 -0.115 0.000 2.178 189 D HA -0.117 4.523 4.640 0.001 0.000 0.202 189 D C 1.949 178.153 176.300 -0.160 0.000 0.974 189 D CA 0.745 54.672 54.000 -0.123 0.000 0.841 189 D CB -0.049 40.675 40.800 -0.127 0.000 0.953 189 D HN 0.131 nan 8.370 nan 0.000 0.478 190 L N 0.898 121.976 121.223 -0.242 0.000 2.056 190 L HA -0.030 4.310 4.340 0.001 0.000 0.207 190 L C 2.423 179.064 176.870 -0.381 0.000 1.078 190 L CA 1.220 55.836 54.840 -0.373 0.000 0.749 190 L CB -1.165 40.558 42.059 -0.560 0.000 0.901 190 L HN -0.057 nan 8.230 nan 0.000 0.433 191 A N -0.881 121.771 122.820 -0.281 0.000 1.897 191 A HA -0.159 4.162 4.320 0.001 0.000 0.215 191 A C 2.223 179.736 177.584 -0.118 0.000 1.181 191 A CA 1.329 53.248 52.037 -0.197 0.000 0.620 191 A CB -0.425 18.486 19.000 -0.148 0.000 0.821 191 A HN 0.468 nan 8.150 nan 0.000 0.443 192 E N -0.650 119.490 120.200 -0.099 0.000 2.208 192 E HA -0.136 4.214 4.350 0.001 0.000 0.193 192 E C 1.350 177.922 176.600 -0.047 0.000 0.988 192 E CA 0.988 57.352 56.400 -0.060 0.000 0.828 192 E CB -0.107 29.564 29.700 -0.050 0.000 0.763 192 E HN 0.588 nan 8.360 nan 0.000 0.478 193 N N 0.473 119.138 118.700 -0.059 0.000 2.336 193 N HA -0.002 4.738 4.740 0.001 0.000 0.189 193 N C -0.862 174.641 175.510 -0.012 0.000 1.113 193 N CA 0.162 53.193 53.050 -0.032 0.000 0.858 193 N CB 0.466 38.934 38.487 -0.030 0.000 0.970 193 N HN -0.027 nan 8.380 nan 0.000 0.471 194 N N 0.735 119.421 118.700 -0.022 0.000 2.540 194 N HA 0.102 4.842 4.740 0.001 0.000 0.275 194 N C -1.202 174.320 175.510 0.021 0.000 1.053 194 N CA -0.447 52.615 53.050 0.020 0.000 0.876 194 N CB 1.869 40.398 38.487 0.070 0.000 1.284 194 N HN 0.130 nan 8.380 nan 0.000 0.518 195 R N 0.655 121.171 120.500 0.027 0.000 2.484 195 R HA 0.162 4.503 4.340 0.001 0.000 0.293 195 R C 1.129 177.453 176.300 0.041 0.000 1.023 195 R CA 1.529 57.645 56.100 0.026 0.000 1.037 195 R CB 0.017 30.331 30.300 0.023 0.000 0.951 195 R HN 0.854 nan 8.270 nan 0.000 0.418 196 G N 2.178 111.003 108.800 0.042 0.000 2.225 196 G HA2 -0.340 3.621 3.960 0.001 0.000 0.254 196 G HA3 -0.340 3.621 3.960 0.001 0.000 0.254 196 G C 0.141 175.090 174.900 0.082 0.000 0.988 196 G CA 0.091 45.227 45.100 0.059 0.000 0.625 196 G HN 0.934 nan 8.290 nan 0.000 0.527 197 A N 0.559 123.424 122.820 0.075 0.000 2.520 197 A HA 0.603 4.923 4.320 0.001 0.000 0.245 197 A C 0.637 178.250 177.584 0.047 0.000 1.072 197 A CA 0.461 52.556 52.037 0.096 0.000 0.761 197 A CB 0.234 19.252 19.000 0.030 0.000 1.004 197 A HN 0.363 nan 8.150 nan 0.000 0.499 198 R N 2.385 122.929 120.500 0.074 0.000 2.435 198 R HA 0.387 4.728 4.340 0.001 0.000 0.308 198 R C -1.385 174.868 176.300 -0.078 0.000 0.975 198 R CA -0.538 55.536 56.100 -0.043 0.000 0.867 198 R CB 1.348 31.644 30.300 -0.006 0.000 1.171 198 R HN 0.460 nan 8.270 nan 0.000 0.470 199 V N 4.626 124.454 119.914 -0.144 0.000 2.406 199 V HA 0.272 4.392 4.120 0.001 0.000 0.272 199 V C 0.123 176.109 176.094 -0.180 0.000 1.043 199 V CA -0.872 61.361 62.300 -0.112 0.000 0.915 199 V CB 1.381 33.111 31.823 -0.155 0.000 0.988 199 V HN 0.446 nan 8.190 nan 0.000 0.466 200 L N 7.274 128.424 121.223 -0.122 0.000 2.257 200 L HA 0.571 4.912 4.340 0.001 0.000 0.290 200 L C -0.286 176.528 176.870 -0.093 0.000 1.044 200 L CA 0.269 55.022 54.840 -0.145 0.000 0.810 200 L CB 1.378 43.371 42.059 -0.108 0.000 1.193 200 L HN 0.433 nan 8.230 nan 0.000 0.425 201 V N 6.165 125.997 119.914 -0.136 0.000 2.394 201 V HA 0.550 4.670 4.120 0.001 0.000 0.282 201 V C -0.385 175.603 176.094 -0.176 0.000 1.031 201 V CA -0.498 61.715 62.300 -0.146 0.000 0.881 201 V CB 1.749 33.475 31.823 -0.163 0.000 0.982 201 V HN 0.548 nan 8.190 nan 0.000 0.451 202 V N 4.272 124.045 119.914 -0.236 0.000 2.525 202 V HA 0.381 4.502 4.120 0.001 0.000 0.299 202 V C -0.491 175.244 176.094 -0.597 0.000 1.034 202 V CA -0.475 61.612 62.300 -0.356 0.000 0.863 202 V CB 1.786 33.433 31.823 -0.295 0.000 0.999 202 V HN 0.939 nan 8.190 nan 0.000 0.423 203 C N 4.663 123.696 119.300 -0.445 0.000 2.319 203 C HA 0.926 5.386 4.460 0.001 0.000 0.323 203 C C 0.495 175.281 174.990 -0.341 0.000 1.277 203 C CA -0.493 58.277 59.018 -0.413 0.000 1.517 203 C CB 0.325 27.913 27.740 -0.254 0.000 2.206 203 C HN 1.017 nan 8.230 nan 0.000 0.486 204 A N 3.793 126.400 122.820 -0.354 0.000 2.455 204 A HA 0.878 5.198 4.320 0.001 0.000 0.300 204 A C -1.135 176.414 177.584 -0.059 0.000 1.040 204 A CA -0.406 51.539 52.037 -0.152 0.000 0.697 204 A CB 1.158 20.118 19.000 -0.067 0.000 1.265 204 A HN 0.753 nan 8.150 nan 0.000 0.407 205 E N 1.782 121.964 120.200 -0.030 0.000 2.292 205 E HA 0.480 4.830 4.350 0.001 0.000 0.272 205 E C -1.645 174.960 176.600 0.009 0.000 0.881 205 E CA -0.467 55.921 56.400 -0.021 0.000 0.754 205 E CB 2.314 31.972 29.700 -0.071 0.000 1.201 205 E HN 0.547 nan 8.360 nan 0.000 0.425 206 L N 2.232 123.474 121.223 0.032 0.000 2.401 206 L HA 0.197 4.537 4.340 0.001 0.000 0.263 206 L C 1.326 178.245 176.870 0.082 0.000 1.004 206 L CA -0.426 54.459 54.840 0.075 0.000 0.881 206 L CB 1.359 43.472 42.059 0.090 0.000 1.219 206 L HN 0.668 nan 8.230 nan 0.000 0.441 207 T N -1.408 113.222 114.554 0.126 0.000 3.139 207 T HA -0.145 4.205 4.350 0.001 0.000 0.267 207 T C 1.476 176.261 174.700 0.141 0.000 1.164 207 T CA 0.683 62.858 62.100 0.125 0.000 1.075 207 T CB -0.132 68.873 68.868 0.229 0.000 0.904 207 T HN 0.560 nan 8.240 nan 0.000 0.540 208 I N -0.205 120.471 120.570 0.177 0.000 2.756 208 I HA -0.043 4.127 4.170 0.001 0.000 0.262 208 I C 2.118 178.221 176.117 -0.024 0.000 1.225 208 I CA 0.847 62.185 61.300 0.065 0.000 1.472 208 I CB -0.167 37.867 38.000 0.057 0.000 1.094 208 I HN 0.262 nan 8.210 nan 0.000 0.454 209 M N 0.348 119.942 119.600 -0.010 0.000 2.374 209 M HA 0.004 4.484 4.480 0.001 0.000 0.264 209 M C 1.598 177.873 176.300 -0.042 0.000 1.067 209 M CA 1.620 56.898 55.300 -0.037 0.000 1.103 209 M CB -0.595 31.983 32.600 -0.038 0.000 1.402 209 M HN 0.133 nan 8.290 nan 0.000 0.444 210 G N -1.057 107.722 108.800 -0.033 0.000 3.228 210 G HA2 0.253 4.213 3.960 0.001 0.000 0.245 210 G HA3 0.253 4.213 3.960 0.001 0.000 0.245 210 G C -0.189 174.704 174.900 -0.011 0.000 1.051 210 G CA -0.373 44.712 45.100 -0.024 0.000 0.809 210 G HN 0.351 nan 8.290 nan 0.000 0.531 211 L N 2.528 123.736 121.223 -0.024 0.000 2.455 211 L HA 0.565 4.905 4.340 0.001 0.000 0.272 211 L C 0.502 177.359 176.870 -0.022 0.000 1.174 211 L CA -0.175 54.649 54.840 -0.027 0.000 0.869 211 L CB 0.223 42.221 42.059 -0.102 0.000 1.130 211 L HN 0.454 nan 8.230 nan 0.000 0.474 212 R N 3.991 124.517 120.500 0.044 0.000 2.741 212 R HA 0.821 5.161 4.340 0.001 0.000 0.274 212 R C -1.402 174.963 176.300 0.107 0.000 1.029 212 R CA -0.613 55.515 56.100 0.047 0.000 0.880 212 R CB 0.476 30.791 30.300 0.026 0.000 1.264 212 R HN 0.649 nan 8.270 nan 0.000 0.465 213 A N 1.517 124.362 122.820 0.043 0.000 2.366 213 A HA 0.527 4.848 4.320 0.001 0.000 0.249 213 A C -2.069 175.493 177.584 -0.037 0.000 1.084 213 A CA -1.368 50.597 52.037 -0.118 0.000 0.794 213 A CB -0.184 18.741 19.000 -0.125 0.000 1.034 213 A HN 0.612 nan 8.150 nan 0.000 0.491 214 P HA 0.194 nan 4.420 nan 0.000 0.276 214 P C -0.945 176.201 177.300 -0.256 0.000 1.244 214 P CA -0.442 62.534 63.100 -0.207 0.000 0.801 214 P CB 0.985 32.503 31.700 -0.304 0.000 1.006 215 N N 0.330 118.864 118.700 -0.276 0.000 2.416 215 N HA 0.058 4.798 4.740 0.001 0.000 0.276 215 N C 0.891 176.306 175.510 -0.158 0.000 1.261 215 N CA -0.381 52.448 53.050 -0.367 0.000 0.790 215 N CB 2.033 39.987 38.487 -0.889 0.000 1.554 215 N HN 0.405 nan 8.380 nan 0.000 0.481 216 E N -0.881 119.250 120.200 -0.114 0.000 2.285 216 E HA -0.065 4.285 4.350 0.001 0.000 0.194 216 E C 0.949 177.550 176.600 0.003 0.000 0.997 216 E CA 1.134 57.516 56.400 -0.031 0.000 0.845 216 E CB -0.115 29.574 29.700 -0.019 0.000 0.782 216 E HN 0.635 nan 8.360 nan 0.000 0.491 217 T N -2.643 111.904 114.554 -0.011 0.000 3.044 217 T HA -0.003 4.347 4.350 0.001 0.000 0.250 217 T C 0.699 175.483 174.700 0.139 0.000 1.081 217 T CA 0.109 62.239 62.100 0.049 0.000 1.040 217 T CB -0.264 68.626 68.868 0.037 0.000 0.962 217 T HN 0.307 nan 8.240 nan 0.000 0.506 218 H N 0.586 119.649 119.070 -0.013 0.000 2.336 218 H HA 0.465 5.019 4.556 -0.004 0.000 0.230 218 H C 0.649 176.007 175.328 0.049 0.000 1.426 218 H CA -0.526 55.556 56.048 0.058 0.000 1.359 218 H CB 0.072 29.891 29.762 0.094 0.000 1.555 218 H HN 0.142 nan 8.280 nan 0.000 0.512 219 L N 0.595 121.910 121.223 0.154 0.000 2.217 219 L HA -0.130 4.210 4.340 0.001 0.000 0.211 219 L C 1.966 178.897 176.870 0.102 0.000 1.107 219 L CA 0.913 55.816 54.840 0.106 0.000 0.783 219 L CB -0.105 42.019 42.059 0.109 0.000 0.919 219 L HN 0.592 nan 8.230 nan 0.000 0.442 220 D N -1.198 119.273 120.400 0.118 0.000 2.363 220 D HA -0.175 4.465 4.640 0.001 0.000 0.220 220 D C 1.507 177.858 176.300 0.086 0.000 0.994 220 D CA 0.511 54.578 54.000 0.111 0.000 0.890 220 D CB -0.376 40.499 40.800 0.125 0.000 0.906 220 D HN 0.282 nan 8.370 nan 0.000 0.530 221 N N 0.654 119.274 118.700 -0.133 0.000 2.409 221 N HA -0.012 4.729 4.740 0.001 0.000 0.179 221 N C 1.808 177.343 175.510 0.041 0.000 1.032 221 N CA 1.085 54.042 53.050 -0.154 0.000 0.898 221 N CB -0.020 38.112 38.487 -0.590 0.000 0.971 221 N HN 0.180 nan 8.380 nan 0.000 0.441 222 A N 0.201 123.078 122.820 0.095 0.000 2.015 222 A HA -0.025 4.296 4.320 0.001 0.000 0.219 222 A C 1.998 179.743 177.584 0.269 0.000 1.163 222 A CA 0.787 52.977 52.037 0.256 0.000 0.646 222 A CB -0.565 18.657 19.000 0.368 0.000 0.806 222 A HN 0.377 nan 8.150 nan 0.000 0.448 223 I N -0.544 120.123 120.570 0.162 0.000 2.353 223 I HA -0.127 4.043 4.170 0.001 0.000 0.248 223 I C 2.629 178.665 176.117 -0.135 0.000 1.119 223 I CA 1.027 62.363 61.300 0.061 0.000 1.417 223 I CB -0.536 37.550 38.000 0.143 0.000 1.078 223 I HN 0.361 nan 8.210 nan 0.000 0.421 224 G N 1.478 110.180 108.800 -0.163 0.000 2.403 224 G HA2 -0.132 3.828 3.960 0.001 0.000 0.216 224 G HA3 -0.132 3.828 3.960 0.001 0.000 0.216 224 G C 1.586 176.249 174.900 -0.396 0.000 1.154 224 G CA 0.302 45.000 45.100 -0.671 0.000 0.784 224 G HN 0.169 nan 8.290 nan 0.000 0.538 225 I N 2.377 122.860 120.570 -0.144 0.000 2.394 225 I HA -0.104 4.066 4.170 0.001 0.000 0.251 225 I C 2.877 178.955 176.117 -0.065 0.000 1.136 225 I CA 1.651 62.891 61.300 -0.101 0.000 1.425 225 I CB -0.993 36.832 38.000 -0.292 0.000 1.079 225 I HN 0.336 nan 8.210 nan 0.000 0.425 226 S N 0.020 115.684 115.700 -0.060 0.000 2.527 226 S HA -0.007 4.464 4.470 0.001 0.000 0.222 226 S C 1.713 176.090 174.600 -0.372 0.000 0.985 226 S CA 0.164 58.214 58.200 -0.250 0.000 0.921 226 S CB -0.112 62.871 63.200 -0.362 0.000 0.772 226 S HN 0.347 nan 8.310 nan 0.000 0.529 227 L N -0.077 120.880 121.223 -0.442 0.000 2.435 227 L HA 0.555 4.895 4.340 0.001 0.000 0.195 227 L C -0.078 176.522 176.870 -0.450 0.000 1.072 227 L CA 0.354 54.869 54.840 -0.541 0.000 0.833 227 L CB -0.242 41.335 42.059 -0.804 0.000 1.081 227 L HN 0.280 nan 8.230 nan 0.000 0.485 228 F N 0.557 120.399 119.950 -0.180 0.000 2.495 228 F HA 0.475 5.001 4.527 -0.002 0.000 0.365 228 F C 1.017 176.764 175.800 -0.089 0.000 1.090 228 F CA 0.040 57.958 58.000 -0.136 0.000 1.235 228 F CB 0.349 39.264 39.000 -0.142 0.000 1.119 228 F HN 0.117 nan 8.300 nan 0.000 0.562 229 G N 1.952 110.765 108.800 0.022 0.000 2.605 229 G HA2 0.448 4.408 3.960 0.001 0.000 0.296 229 G HA3 0.448 4.408 3.960 0.001 0.000 0.296 229 G C -1.776 172.977 174.900 -0.245 0.000 1.304 229 G CA -0.820 44.085 45.100 -0.325 0.000 0.941 229 G HN 0.398 nan 8.290 nan 0.000 0.475 230 D N -0.678 119.487 120.400 -0.393 0.000 2.283 230 D HA 0.662 5.302 4.640 0.001 0.000 0.248 230 D C 0.591 176.821 176.300 -0.118 0.000 1.072 230 D CA 0.602 54.503 54.000 -0.166 0.000 0.929 230 D CB 1.735 42.471 40.800 -0.107 0.000 1.182 230 D HN 0.812 nan 8.370 nan 0.000 0.433 231 G N -1.237 107.528 108.800 -0.059 0.000 2.338 231 G HA2 0.607 4.568 3.960 0.001 0.000 0.295 231 G HA3 0.607 4.568 3.960 0.001 0.000 0.295 231 G C -2.002 172.911 174.900 0.021 0.000 1.461 231 G CA -0.276 44.815 45.100 -0.015 0.000 0.817 231 G HN 0.592 nan 8.290 nan 0.000 0.556 232 A N -1.001 121.876 122.820 0.095 0.000 2.486 232 A HA 1.074 5.395 4.320 0.001 0.000 0.300 232 A C -0.297 177.281 177.584 -0.009 0.000 1.048 232 A CA 0.192 52.234 52.037 0.009 0.000 0.696 232 A CB 1.645 20.619 19.000 -0.044 0.000 1.278 232 A HN 2.516 nan 8.150 nan 0.000 0.405 233 A N 0.539 123.304 122.820 -0.091 0.000 2.422 233 A HA 0.942 5.262 4.320 0.001 0.000 0.302 233 A C -0.376 177.096 177.584 -0.186 0.000 1.041 233 A CA 0.067 52.001 52.037 -0.172 0.000 0.708 233 A CB 1.444 20.378 19.000 -0.109 0.000 1.257 233 A HN 2.510 nan 8.150 nan 0.000 0.414 234 A N 1.512 124.217 122.820 -0.193 0.000 2.414 234 A HA 0.819 5.139 4.320 0.001 0.000 0.306 234 A C -1.447 176.036 177.584 -0.169 0.000 1.054 234 A CA -0.374 51.559 52.037 -0.174 0.000 0.724 234 A CB 0.934 19.847 19.000 -0.145 0.000 1.267 234 A HN 0.921 nan 8.150 nan 0.000 0.418 235 L N 2.278 123.399 121.223 -0.171 0.000 2.388 235 L HA 0.589 4.930 4.340 0.001 0.000 0.264 235 L C -0.669 176.072 176.870 -0.215 0.000 0.998 235 L CA -0.319 54.417 54.840 -0.174 0.000 0.817 235 L CB 1.936 43.901 42.059 -0.156 0.000 1.338 235 L HN 0.523 nan 8.230 nan 0.000 0.414 236 I N 3.495 123.908 120.570 -0.263 0.000 2.339 236 I HA 0.462 4.633 4.170 0.001 0.000 0.290 236 I C -0.358 175.571 176.117 -0.313 0.000 0.994 236 I CA -0.204 60.848 61.300 -0.414 0.000 1.191 236 I CB 1.303 38.857 38.000 -0.743 0.000 1.343 236 I HN 0.475 nan 8.210 nan 0.000 0.458 237 I N 4.908 125.315 120.570 -0.272 0.000 2.509 237 I HA 0.760 4.930 4.170 0.001 0.000 0.293 237 I C 0.240 176.257 176.117 -0.166 0.000 1.020 237 I CA -0.281 60.910 61.300 -0.181 0.000 1.088 237 I CB 2.409 40.323 38.000 -0.144 0.000 1.267 237 I HN 0.670 nan 8.210 nan 0.000 0.430 238 G N 2.887 111.623 108.800 -0.107 0.000 2.673 238 G HA2 0.513 4.474 3.960 0.001 0.000 0.292 238 G HA3 0.513 4.474 3.960 0.001 0.000 0.292 238 G C -1.596 173.283 174.900 -0.034 0.000 1.450 238 G CA -0.400 44.660 45.100 -0.067 0.000 0.837 238 G HN 0.444 nan 8.290 nan 0.000 0.505 239 S N 0.310 115.995 115.700 -0.025 0.000 2.646 239 S HA 0.533 5.004 4.470 0.001 0.000 0.276 239 S C -0.508 174.097 174.600 0.007 0.000 1.222 239 S CA -0.325 57.868 58.200 -0.013 0.000 1.014 239 S CB 0.924 64.112 63.200 -0.019 0.000 0.991 239 S HN 0.713 nan 8.310 nan 0.000 0.533 240 D N 0.639 121.044 120.400 0.009 0.000 3.082 240 D HA -0.097 4.543 4.640 0.001 0.000 0.234 240 D C -2.700 173.616 176.300 0.026 0.000 1.159 240 D CA 0.115 54.124 54.000 0.015 0.000 0.875 240 D CB -1.440 39.370 40.800 0.015 0.000 0.946 240 D HN 0.221 nan 8.370 nan 0.000 0.411 241 P HA 0.092 nan 4.420 nan 0.000 0.268 241 P C 0.593 177.911 177.300 0.030 0.000 1.204 241 P CA -0.192 62.931 63.100 0.038 0.000 0.768 241 P CB 0.552 32.266 31.700 0.024 0.000 0.842 242 I N 4.145 124.737 120.570 0.036 0.000 2.363 242 I HA 0.098 4.268 4.170 0.001 0.000 0.292 242 I C 0.641 176.760 176.117 0.003 0.000 1.075 242 I CA -0.522 60.786 61.300 0.013 0.000 1.333 242 I CB 0.036 38.037 38.000 0.001 0.000 1.415 242 I HN 0.126 nan 8.210 nan 0.000 0.502 243 I N 6.201 126.771 120.570 -0.000 0.000 2.668 243 I HA 0.067 4.238 4.170 0.001 0.000 0.285 243 I C 1.453 177.563 176.117 -0.012 0.000 1.168 243 I CA 0.677 61.975 61.300 -0.003 0.000 1.424 243 I CB -0.360 37.639 38.000 -0.002 0.000 1.377 243 I HN 0.991 nan 8.210 nan 0.000 0.560 244 G N 4.487 113.279 108.800 -0.013 0.000 2.217 244 G HA2 -0.232 3.728 3.960 0.001 0.000 0.246 244 G HA3 -0.232 3.728 3.960 0.001 0.000 0.246 244 G C 0.616 175.496 174.900 -0.033 0.000 0.990 244 G CA 0.320 45.408 45.100 -0.020 0.000 0.627 244 G HN 0.448 nan 8.290 nan 0.000 0.522 245 V N 0.015 119.905 119.914 -0.039 0.000 2.948 245 V HA 0.316 4.436 4.120 0.001 0.000 0.234 245 V C 1.121 177.177 176.094 -0.062 0.000 1.205 245 V CA 1.375 63.633 62.300 -0.071 0.000 1.234 245 V CB 0.327 32.091 31.823 -0.098 0.000 1.020 245 V HN 0.409 nan 8.190 nan 0.000 0.491 246 E N 0.795 120.984 120.200 -0.018 0.000 2.248 246 E HA 0.397 4.748 4.350 0.001 0.000 0.272 246 E C -0.507 176.111 176.600 0.031 0.000 1.008 246 E CA -0.507 55.918 56.400 0.043 0.000 0.856 246 E CB 1.745 31.517 29.700 0.119 0.000 1.120 246 E HN 0.110 nan 8.360 nan 0.000 0.397 247 K N 3.332 123.753 120.400 0.035 0.000 2.419 247 K HA 0.246 4.566 4.320 0.001 0.000 0.244 247 K C -2.431 174.115 176.600 -0.089 0.000 1.045 247 K CA -2.162 54.115 56.287 -0.016 0.000 1.004 247 K CB 0.736 33.226 32.500 -0.017 0.000 1.376 247 K HN 0.250 nan 8.250 nan 0.000 0.460 248 P HA 0.036 nan 4.420 nan 0.000 0.271 248 P C -0.193 176.922 177.300 -0.308 0.000 1.226 248 P CA -0.014 63.006 63.100 -0.134 0.000 0.765 248 P CB 1.256 32.920 31.700 -0.060 0.000 0.835 249 M N 2.161 121.492 119.600 -0.448 0.000 3.049 249 M HA 0.222 4.702 4.480 0.001 0.000 0.234 249 M C -0.003 175.798 176.300 -0.832 0.000 1.632 249 M CA 0.964 55.721 55.300 -0.906 0.000 1.259 249 M CB 0.361 32.284 32.600 -1.128 0.000 1.199 249 M HN 0.105 nan 8.290 nan 0.000 0.580 250 F N 1.080 120.913 119.950 -0.195 0.000 2.518 250 F HA 0.364 4.891 4.527 0.001 0.000 0.323 250 F C -0.351 175.406 175.800 -0.072 0.000 1.129 250 F CA -1.006 56.931 58.000 -0.106 0.000 0.920 250 F CB 1.271 40.235 39.000 -0.060 0.000 1.160 250 F HN -0.067 nan 8.300 nan 0.000 0.440 251 E N 3.926 124.194 120.200 0.114 0.000 2.200 251 E HA 0.399 4.749 4.350 0.001 0.000 0.283 251 E C -0.631 176.015 176.600 0.077 0.000 1.015 251 E CA -0.473 55.970 56.400 0.073 0.000 0.819 251 E CB 1.717 31.459 29.700 0.070 0.000 1.081 251 E HN 0.490 nan 8.360 nan 0.000 0.397 252 I N 4.180 124.777 120.570 0.045 0.000 2.256 252 I HA 0.006 4.176 4.170 0.001 0.000 0.294 252 I C 1.003 177.137 176.117 0.027 0.000 1.127 252 I CA -0.182 61.134 61.300 0.026 0.000 1.247 252 I CB 0.452 38.449 38.000 -0.005 0.000 1.460 252 I HN 0.446 nan 8.210 nan 0.000 0.511 253 V N 4.172 124.120 119.914 0.057 0.000 2.407 253 V HA -0.097 4.023 4.120 0.001 0.000 0.245 253 V C 0.716 176.831 176.094 0.035 0.000 1.041 253 V CA 0.914 63.263 62.300 0.082 0.000 1.040 253 V CB 0.298 32.257 31.823 0.228 0.000 0.671 253 V HN 0.836 nan 8.190 nan 0.000 0.455 254 C N 0.712 120.014 119.300 0.003 0.000 2.782 254 C HA 0.654 5.114 4.460 0.001 0.000 0.328 254 C C -0.266 174.700 174.990 -0.040 0.000 1.145 254 C CA -0.108 58.892 59.018 -0.029 0.000 1.358 254 C CB 0.911 28.614 27.740 -0.062 0.000 1.841 254 C HN 0.580 nan 8.230 nan 0.000 0.477 255 T N 2.357 116.893 114.554 -0.030 0.000 2.965 255 T HA 0.609 4.959 4.350 0.001 0.000 0.306 255 T C -1.251 173.439 174.700 -0.018 0.000 0.991 255 T CA -0.638 61.446 62.100 -0.026 0.000 1.001 255 T CB 0.864 69.721 68.868 -0.018 0.000 0.984 255 T HN 0.771 nan 8.240 nan 0.000 0.446 256 K N 2.481 122.872 120.400 -0.016 0.000 2.427 256 K HA 0.443 4.764 4.320 0.001 0.000 0.252 256 K C -0.934 175.660 176.600 -0.009 0.000 0.931 256 K CA -0.809 55.473 56.287 -0.009 0.000 0.793 256 K CB 3.136 35.634 32.500 -0.003 0.000 1.211 256 K HN 0.653 nan 8.250 nan 0.000 0.426 257 Q N 1.760 121.552 119.800 -0.013 0.000 2.293 257 Q HA 0.333 4.674 4.340 0.001 0.000 0.261 257 Q C -1.230 174.747 176.000 -0.038 0.000 0.960 257 Q CA -0.311 55.471 55.803 -0.035 0.000 0.882 257 Q CB 1.624 30.342 28.738 -0.034 0.000 1.275 257 Q HN 0.555 nan 8.270 nan 0.000 0.445 258 T N 2.382 116.907 114.554 -0.049 0.000 2.861 258 T HA 0.431 4.781 4.350 0.001 0.000 0.287 258 T C -0.939 173.731 174.700 -0.050 0.000 1.003 258 T CA -0.498 61.583 62.100 -0.030 0.000 0.977 258 T CB 1.610 70.480 68.868 0.003 0.000 0.996 258 T HN 0.377 nan 8.240 nan 0.000 0.448 259 V N 3.823 123.715 119.914 -0.037 0.000 2.435 259 V HA 0.454 4.574 4.120 0.001 0.000 0.290 259 V C -0.009 176.080 176.094 -0.008 0.000 1.030 259 V CA -0.834 61.445 62.300 -0.035 0.000 0.881 259 V CB 1.370 33.175 31.823 -0.031 0.000 0.983 259 V HN 0.775 nan 8.190 nan 0.000 0.445 260 I N 8.129 128.700 120.570 0.001 0.000 2.337 260 I HA 0.276 4.447 4.170 0.001 0.000 0.291 260 I C -1.854 174.268 176.117 0.008 0.000 1.046 260 I CA -1.684 59.622 61.300 0.011 0.000 1.324 260 I CB 1.449 39.460 38.000 0.018 0.000 1.409 260 I HN 0.438 nan 8.210 nan 0.000 0.494 261 P HA 0.002 nan 4.420 nan 0.000 0.269 261 P C -0.503 176.800 177.300 0.005 0.000 1.209 261 P CA 0.066 63.169 63.100 0.005 0.000 0.776 261 P CB 0.417 32.120 31.700 0.006 0.000 0.876 262 N N -0.325 118.377 118.700 0.002 0.000 2.725 262 N HA -0.132 4.608 4.740 0.001 0.000 0.249 262 N C 0.252 175.763 175.510 0.001 0.000 1.103 262 N CA 1.576 54.626 53.050 -0.000 0.000 0.707 262 N CB -2.330 36.157 38.487 0.000 0.000 1.043 262 N HN 0.698 nan 8.380 nan 0.000 0.553 263 T N -4.388 110.169 114.554 0.005 0.000 3.393 263 T HA 0.216 4.566 4.350 0.001 0.000 0.298 263 T C 0.965 175.674 174.700 0.014 0.000 1.004 263 T CA -0.233 61.875 62.100 0.013 0.000 0.956 263 T CB 0.993 69.875 68.868 0.023 0.000 1.182 263 T HN 0.222 nan 8.240 nan 0.000 0.497 264 E N 2.226 122.422 120.200 -0.007 0.000 2.110 264 E HA -0.194 4.157 4.350 0.001 0.000 0.193 264 E C 1.117 177.671 176.600 -0.076 0.000 0.988 264 E CA 1.837 58.224 56.400 -0.022 0.000 0.804 264 E CB -0.050 29.628 29.700 -0.037 0.000 0.745 264 E HN 0.821 nan 8.360 nan 0.000 0.458 265 D N -0.976 119.362 120.400 -0.103 0.000 2.328 265 D HA -0.050 4.591 4.640 0.001 0.000 0.226 265 D C 1.452 177.788 176.300 0.059 0.000 1.066 265 D CA 0.054 53.948 54.000 -0.178 0.000 0.861 265 D CB 0.549 41.253 40.800 -0.160 0.000 0.912 265 D HN 0.036 nan 8.370 nan 0.000 0.521 266 V N 0.209 120.177 119.914 0.089 0.000 2.331 266 V HA 0.060 4.180 4.120 0.001 0.000 0.242 266 V C 1.089 177.276 176.094 0.155 0.000 1.034 266 V CA 0.706 63.074 62.300 0.114 0.000 1.027 266 V CB -0.151 31.716 31.823 0.073 0.000 0.667 266 V HN 0.259 nan 8.190 nan 0.000 0.457 267 I N 1.202 121.877 120.570 0.175 0.000 2.439 267 I HA 0.469 4.640 4.170 0.001 0.000 0.283 267 I C -0.800 175.449 176.117 0.220 0.000 1.023 267 I CA -0.423 60.965 61.300 0.146 0.000 1.100 267 I CB 1.092 39.199 38.000 0.178 0.000 1.238 267 I HN 0.502 nan 8.210 nan 0.000 0.445 268 H N 4.814 123.867 119.070 -0.029 0.000 2.954 268 H HA 0.821 5.377 4.556 0.001 0.000 0.361 268 H C -1.885 173.370 175.328 -0.121 0.000 1.122 268 H CA -1.064 54.951 56.048 -0.054 0.000 1.217 268 H CB 1.652 31.376 29.762 -0.063 0.000 1.776 268 H HN 0.314 nan 8.280 nan 0.000 0.533 269 L N 3.388 124.536 121.223 -0.125 0.000 2.408 269 L HA 0.421 4.761 4.340 0.001 0.000 0.268 269 L C -0.794 175.961 176.870 -0.191 0.000 0.986 269 L CA -0.631 54.126 54.840 -0.138 0.000 0.820 269 L CB 1.968 44.057 42.059 0.051 0.000 1.303 269 L HN 0.749 nan 8.230 nan 0.000 0.411 270 H N 2.800 121.991 119.070 0.202 0.000 2.538 270 H HA 0.462 5.017 4.556 -0.002 0.000 0.353 270 H C -1.072 174.313 175.328 0.095 0.000 1.109 270 H CA -0.856 55.284 56.048 0.154 0.000 1.192 270 H CB 2.696 32.569 29.762 0.187 0.000 1.555 270 H HN 0.343 nan 8.280 nan 0.000 0.518 271 L N 4.518 125.846 121.223 0.174 0.000 2.268 271 L HA 0.281 4.621 4.340 0.001 0.000 0.289 271 L C -0.115 176.797 176.870 0.070 0.000 1.064 271 L CA -0.167 54.721 54.840 0.081 0.000 0.824 271 L CB -0.265 41.811 42.059 0.029 0.000 1.202 271 L HN 0.443 nan 8.230 nan 0.000 0.433 272 R N 2.930 123.464 120.500 0.057 0.000 3.006 272 R HA 0.345 4.685 4.340 0.001 0.000 0.235 272 R C 0.669 176.970 176.300 0.003 0.000 1.362 272 R CA -0.735 55.385 56.100 0.034 0.000 1.067 272 R CB 0.306 30.636 30.300 0.049 0.000 1.396 272 R HN 0.503 nan 8.270 nan 0.000 0.504 273 E N 0.509 120.705 120.200 -0.006 0.000 2.333 273 E HA -0.101 4.249 4.350 0.001 0.000 0.198 273 E C 0.647 177.229 176.600 -0.030 0.000 1.007 273 E CA 1.569 57.959 56.400 -0.017 0.000 0.845 273 E CB 0.073 29.764 29.700 -0.016 0.000 0.766 273 E HN 0.634 nan 8.360 nan 0.000 0.507 274 T N -2.711 111.819 114.554 -0.039 0.000 3.105 274 T HA 0.454 4.804 4.350 0.001 0.000 0.253 274 T C 0.848 175.511 174.700 -0.062 0.000 1.047 274 T CA -0.090 61.969 62.100 -0.068 0.000 0.944 274 T CB 0.653 69.452 68.868 -0.115 0.000 1.016 274 T HN 0.245 nan 8.240 nan 0.000 0.544 275 G N 1.819 110.596 108.800 -0.038 0.000 2.545 275 G HA2 -0.085 3.875 3.960 0.001 0.000 0.216 275 G HA3 -0.085 3.875 3.960 0.001 0.000 0.216 275 G C -0.554 174.341 174.900 -0.009 0.000 1.314 275 G CA -0.411 44.669 45.100 -0.033 0.000 0.906 275 G HN 0.607 nan 8.290 nan 0.000 0.563 276 M N 1.130 120.724 119.600 -0.010 0.000 2.143 276 M HA 0.630 5.111 4.480 0.001 0.000 0.348 276 M C 0.349 176.668 176.300 0.032 0.000 1.375 276 M CA -0.080 55.229 55.300 0.015 0.000 1.124 276 M CB 0.489 33.085 32.600 -0.008 0.000 1.669 276 M HN 0.464 nan 8.290 nan 0.000 0.469 277 M N 6.114 125.749 119.600 0.060 0.000 2.080 277 M HA 0.275 4.756 4.480 0.001 0.000 0.350 277 M C -1.037 175.215 176.300 -0.081 0.000 1.173 277 M CA -0.283 55.023 55.300 0.010 0.000 1.052 277 M CB -0.005 32.650 32.600 0.091 0.000 1.577 277 M HN 0.613 nan 8.290 nan 0.000 0.455 278 F N 4.838 124.628 119.950 -0.267 0.000 2.411 278 F HA 0.498 5.023 4.527 -0.003 0.000 0.350 278 F C -1.502 174.053 175.800 -0.408 0.000 1.114 278 F CA -0.388 57.476 58.000 -0.228 0.000 1.135 278 F CB 0.568 39.544 39.000 -0.041 0.000 1.120 278 F HN 0.419 nan 8.300 nan 0.000 0.495 279 Y N 6.483 126.320 120.300 -0.772 0.000 2.406 279 Y HA 0.621 5.170 4.550 -0.001 0.000 0.340 279 Y C -1.265 174.121 175.900 -0.857 0.000 0.975 279 Y CA -1.130 56.549 58.100 -0.702 0.000 1.056 279 Y CB 1.906 39.840 38.460 -0.877 0.000 1.210 279 Y HN 0.567 nan 8.280 nan 0.000 0.448 280 L N 2.628 123.625 121.223 -0.377 0.000 2.491 280 L HA 0.615 4.955 4.340 0.001 0.000 0.267 280 L C -0.825 176.046 176.870 0.002 0.000 0.971 280 L CA -0.194 54.521 54.840 -0.209 0.000 0.857 280 L CB 1.675 43.611 42.059 -0.205 0.000 1.226 280 L HN 0.559 nan 8.230 nan 0.000 0.408 281 S N 2.958 118.691 115.700 0.054 0.000 2.632 281 S HA 0.438 4.908 4.470 0.001 0.000 0.271 281 S C -0.412 174.223 174.600 0.059 0.000 1.260 281 S CA -0.600 57.644 58.200 0.074 0.000 1.010 281 S CB 1.147 64.398 63.200 0.084 0.000 0.965 281 S HN 0.601 nan 8.310 nan 0.000 0.534 282 K N 0.249 120.683 120.400 0.055 0.000 2.382 282 K HA 0.400 4.720 4.320 0.001 0.000 0.275 282 K C 0.942 177.563 176.600 0.035 0.000 1.009 282 K CA 0.673 56.987 56.287 0.045 0.000 0.970 282 K CB -0.113 32.413 32.500 0.043 0.000 0.934 282 K HN 0.823 nan 8.250 nan 0.000 0.479 283 G N 1.813 110.629 108.800 0.027 0.000 2.192 283 G HA2 -0.297 3.663 3.960 0.001 0.000 0.193 283 G HA3 -0.297 3.663 3.960 0.001 0.000 0.193 283 G C 0.787 175.694 174.900 0.011 0.000 0.999 283 G CA 0.412 45.522 45.100 0.016 0.000 0.659 283 G HN 0.775 nan 8.290 nan 0.000 0.503 284 S N 0.631 116.343 115.700 0.020 0.000 2.382 284 S HA 0.000 4.471 4.470 0.001 0.000 0.228 284 S C 0.235 174.820 174.600 -0.025 0.000 1.027 284 S CA 1.860 60.069 58.200 0.016 0.000 0.991 284 S CB -0.805 62.426 63.200 0.051 0.000 0.823 284 S HN 0.386 nan 8.310 nan 0.000 0.469 285 P HA 0.068 nan 4.420 nan 0.000 0.217 285 P C 1.704 178.956 177.300 -0.080 0.000 1.151 285 P CA 1.050 64.108 63.100 -0.072 0.000 0.828 285 P CB -0.102 31.570 31.700 -0.047 0.000 0.788 286 M N -1.722 117.849 119.600 -0.047 0.000 2.200 286 M HA -0.082 4.398 4.480 0.001 0.000 0.265 286 M C 1.727 178.001 176.300 -0.042 0.000 1.066 286 M CA 1.633 56.908 55.300 -0.042 0.000 1.127 286 M CB -1.032 31.554 32.600 -0.023 0.000 1.379 286 M HN -0.049 nan 8.290 nan 0.000 0.420 287 T N 1.025 115.558 114.554 -0.034 0.000 2.821 287 T HA -0.037 4.314 4.350 0.001 0.000 0.267 287 T C 1.750 176.425 174.700 -0.042 0.000 1.046 287 T CA 1.065 63.150 62.100 -0.025 0.000 1.139 287 T CB -0.197 68.668 68.868 -0.006 0.000 0.871 287 T HN 0.292 nan 8.240 nan 0.000 0.454 288 I N 1.083 121.602 120.570 -0.084 0.000 2.252 288 I HA -0.142 4.028 4.170 0.001 0.000 0.245 288 I C 2.627 178.658 176.117 -0.143 0.000 1.102 288 I CA 0.903 62.115 61.300 -0.147 0.000 1.385 288 I CB -0.257 37.539 38.000 -0.340 0.000 1.064 288 I HN 0.167 nan 8.210 nan 0.000 0.414 289 S N 0.866 116.483 115.700 -0.139 0.000 2.382 289 S HA -0.121 4.349 4.470 0.001 0.000 0.228 289 S C 1.628 176.188 174.600 -0.065 0.000 1.027 289 S CA 1.128 59.264 58.200 -0.108 0.000 0.991 289 S CB -0.331 62.812 63.200 -0.095 0.000 0.823 289 S HN 0.439 nan 8.310 nan 0.000 0.469 290 N N 1.663 120.335 118.700 -0.045 0.000 2.515 290 N HA 0.093 4.833 4.740 0.001 0.000 0.185 290 N C 0.742 176.247 175.510 -0.009 0.000 1.109 290 N CA 0.471 53.508 53.050 -0.022 0.000 0.903 290 N CB -0.147 38.331 38.487 -0.015 0.000 0.969 290 N HN 0.441 nan 8.380 nan 0.000 0.450 291 N N -0.554 118.140 118.700 -0.010 0.000 2.166 291 N HA 0.028 4.768 4.740 0.001 0.000 0.213 291 N C 1.379 176.902 175.510 0.022 0.000 1.222 291 N CA 0.019 53.075 53.050 0.011 0.000 0.900 291 N CB 1.028 39.525 38.487 0.017 0.000 1.055 291 N HN -0.061 nan 8.380 nan 0.000 0.515 292 V N 1.831 121.749 119.914 0.007 0.000 2.427 292 V HA -0.173 3.947 4.120 0.001 0.000 0.248 292 V C 2.245 178.327 176.094 -0.021 0.000 1.051 292 V CA 1.892 64.209 62.300 0.028 0.000 1.048 292 V CB -0.101 31.740 31.823 0.030 0.000 0.666 292 V HN 0.242 nan 8.190 nan 0.000 0.456 293 E N -0.358 119.805 120.200 -0.060 0.000 2.110 293 E HA -0.172 4.178 4.350 0.001 0.000 0.193 293 E C 2.145 178.775 176.600 0.051 0.000 0.988 293 E CA 1.236 57.593 56.400 -0.073 0.000 0.804 293 E CB -0.274 29.428 29.700 0.003 0.000 0.745 293 E HN 0.685 nan 8.360 nan 0.000 0.458 294 A N 0.049 122.905 122.820 0.061 0.000 1.969 294 A HA -0.161 4.160 4.320 0.001 0.000 0.218 294 A C 2.346 179.984 177.584 0.091 0.000 1.169 294 A CA 1.176 53.263 52.037 0.083 0.000 0.635 294 A CB -0.633 18.404 19.000 0.060 0.000 0.810 294 A HN 0.483 nan 8.150 nan 0.000 0.445 295 C N -0.843 118.503 119.300 0.077 0.000 2.457 295 C HA 0.043 4.504 4.460 0.001 0.000 0.278 295 C C 2.589 177.647 174.990 0.115 0.000 1.309 295 C CA 0.796 59.864 59.018 0.083 0.000 1.735 295 C CB -1.389 26.400 27.740 0.082 0.000 1.992 295 C HN 0.622 nan 8.230 nan 0.000 0.493 296 L N 0.314 121.612 121.223 0.124 0.000 2.072 296 L HA -0.076 4.264 4.340 0.001 0.000 0.205 296 L C 2.383 179.522 176.870 0.448 0.000 1.079 296 L CA 1.416 56.396 54.840 0.233 0.000 0.752 296 L CB -0.513 41.533 42.059 -0.021 0.000 0.906 296 L HN 0.302 nan 8.230 nan 0.000 0.436 297 I N 0.100 120.882 120.570 0.353 0.000 2.286 297 I HA -0.297 3.873 4.170 0.001 0.000 0.248 297 I C 2.261 178.529 176.117 0.251 0.000 1.115 297 I CA 1.379 62.878 61.300 0.332 0.000 1.392 297 I CB -0.292 37.849 38.000 0.236 0.000 1.065 297 I HN 0.313 nan 8.210 nan 0.000 0.418 298 D N 0.600 121.108 120.400 0.180 0.000 2.097 298 D HA -0.171 4.469 4.640 0.001 0.000 0.195 298 D C 2.204 178.567 176.300 0.105 0.000 0.989 298 D CA 1.155 55.226 54.000 0.118 0.000 0.827 298 D CB -0.095 40.754 40.800 0.081 0.000 0.966 298 D HN 0.071 nan 8.370 nan 0.000 0.456 299 V N -0.545 119.432 119.914 0.106 0.000 2.407 299 V HA -0.164 3.957 4.120 0.001 0.000 0.248 299 V C 2.018 178.081 176.094 -0.051 0.000 1.055 299 V CA 1.419 63.723 62.300 0.006 0.000 1.049 299 V CB -0.491 31.303 31.823 -0.049 0.000 0.662 299 V HN 0.172 nan 8.190 nan 0.000 0.455 300 F N 0.284 120.258 119.950 0.040 0.000 2.187 300 F HA -0.025 4.502 4.527 0.000 0.000 0.295 300 F C 2.389 178.173 175.800 -0.027 0.000 1.091 300 F CA 1.599 59.594 58.000 -0.007 0.000 1.308 300 F CB -0.275 38.737 39.000 0.020 0.000 1.030 300 F HN 0.007 nan 8.300 nan 0.000 0.487 301 K N -0.382 120.134 120.400 0.193 0.000 2.211 301 K HA -0.083 4.238 4.320 0.001 0.000 0.203 301 K C 2.040 178.671 176.600 0.052 0.000 1.050 301 K CA 1.245 57.591 56.287 0.099 0.000 0.945 301 K CB -0.271 32.281 32.500 0.088 0.000 0.732 301 K HN 0.088 nan 8.250 nan 0.000 0.451 302 S N 0.715 116.440 115.700 0.041 0.000 2.474 302 S HA -0.070 4.400 4.470 0.001 0.000 0.235 302 S C 1.547 176.147 174.600 0.000 0.000 0.997 302 S CA 1.146 59.356 58.200 0.015 0.000 0.949 302 S CB 0.100 63.305 63.200 0.008 0.000 0.766 302 S HN 0.254 nan 8.310 nan 0.000 0.517 303 V N -2.421 117.487 119.914 -0.009 0.000 3.176 303 V HA 0.656 4.776 4.120 0.001 0.000 0.332 303 V C 1.095 177.177 176.094 -0.020 0.000 1.414 303 V CA 0.036 62.324 62.300 -0.021 0.000 1.133 303 V CB -0.567 31.229 31.823 -0.044 0.000 1.088 303 V HN 0.360 nan 8.190 nan 0.000 0.473 304 G N 1.337 110.135 108.800 -0.003 0.000 2.155 304 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 304 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 304 G C -0.012 174.880 174.900 -0.013 0.000 0.983 304 G CA 0.619 45.717 45.100 -0.004 0.000 0.676 304 G HN 0.652 nan 8.290 nan 0.000 0.528 305 I N 1.497 122.065 120.570 -0.003 0.000 2.365 305 I HA 0.282 4.452 4.170 0.001 0.000 0.291 305 I C 0.769 176.899 176.117 0.022 0.000 1.004 305 I CA -0.582 60.712 61.300 -0.010 0.000 1.311 305 I CB 1.403 39.396 38.000 -0.012 0.000 1.401 305 I HN -0.028 nan 8.210 nan 0.000 0.491 306 T N 7.294 121.811 114.554 -0.062 0.000 2.834 306 T HA 0.167 4.517 4.350 0.001 0.000 0.298 306 T C -2.241 172.311 174.700 -0.247 0.000 0.966 306 T CA -0.819 61.216 62.100 -0.109 0.000 1.141 306 T CB 0.192 68.991 68.868 -0.116 0.000 0.905 306 T HN 0.322 nan 8.240 nan 0.000 0.535 307 P HA 0.136 nan 4.420 nan 0.000 0.264 307 P C -2.119 174.758 177.300 -0.705 0.000 1.193 307 P CA -1.056 61.661 63.100 -0.639 0.000 0.763 307 P CB -0.249 31.270 31.700 -0.302 0.000 0.810 308 P HA 0.010 nan 4.420 nan 0.000 0.266 308 P C 0.339 177.173 177.300 -0.778 0.000 1.195 308 P CA 0.269 62.948 63.100 -0.702 0.000 0.768 308 P CB 1.043 32.386 31.700 -0.596 0.000 0.838 309 E N 0.300 120.214 120.200 -0.476 0.000 2.204 309 E HA -0.118 4.233 4.350 0.001 0.000 0.194 309 E C 0.323 176.684 176.600 -0.398 0.000 0.989 309 E CA 0.946 57.117 56.400 -0.380 0.000 0.824 309 E CB 0.101 29.669 29.700 -0.220 0.000 0.756 309 E HN 0.476 nan 8.360 nan 0.000 0.477 310 D N -1.441 118.737 120.400 -0.369 0.000 2.481 310 D HA 0.078 4.718 4.640 0.001 0.000 0.246 310 D C -0.548 175.642 176.300 -0.182 0.000 1.109 310 D CA -0.643 53.226 54.000 -0.219 0.000 0.845 310 D CB 0.561 41.314 40.800 -0.078 0.000 1.160 310 D HN -0.010 nan 8.370 nan 0.000 0.534 311 W N 2.317 123.683 121.300 0.110 0.000 2.699 311 W HA 0.033 4.694 4.660 0.002 0.000 0.249 311 W C 1.729 178.490 176.519 0.403 0.000 1.280 311 W CA -0.342 57.171 57.345 0.279 0.000 1.345 311 W CB 0.128 29.750 29.460 0.270 0.000 1.128 311 W HN 0.366 nan 8.180 nan 0.000 0.642 312 N N -0.189 118.744 118.700 0.389 0.000 2.512 312 N HA -0.082 4.658 4.740 0.001 0.000 0.183 312 N C 1.310 177.007 175.510 0.312 0.000 1.073 312 N CA 0.959 54.212 53.050 0.339 0.000 0.911 312 N CB -0.124 38.472 38.487 0.181 0.000 0.964 312 N HN 0.062 nan 8.380 nan 0.000 0.447 313 S N 0.445 116.296 115.700 0.251 0.000 2.515 313 S HA 0.108 4.578 4.470 0.001 0.000 0.231 313 S C 0.946 175.691 174.600 0.241 0.000 0.987 313 S CA 0.377 58.693 58.200 0.192 0.000 0.936 313 S CB 0.225 63.481 63.200 0.093 0.000 0.766 313 S HN 0.213 nan 8.310 nan 0.000 0.528 314 L N 1.077 122.474 121.223 0.289 0.000 2.322 314 L HA 0.608 4.949 4.340 0.001 0.000 0.269 314 L C -0.275 176.610 176.870 0.025 0.000 1.012 314 L CA -1.343 53.541 54.840 0.074 0.000 0.815 314 L CB 0.910 42.853 42.059 -0.194 0.000 1.295 314 L HN 0.172 nan 8.230 nan 0.000 0.438 315 F N -1.236 118.656 119.950 -0.097 0.000 2.378 315 F HA 0.696 5.223 4.527 0.000 0.000 0.325 315 F C -1.129 174.501 175.800 -0.284 0.000 1.097 315 F CA -1.011 56.989 58.000 0.000 0.000 1.079 315 F CB 0.619 39.682 39.000 0.105 0.000 1.240 315 F HN 0.212 nan 8.300 nan 0.000 0.519 316 W N 2.742 124.299 121.300 0.428 0.000 2.883 316 W HA 0.655 5.315 4.660 0.000 0.000 0.335 316 W C -1.570 175.064 176.519 0.192 0.000 1.083 316 W CA -0.666 56.851 57.345 0.286 0.000 1.233 316 W CB 1.917 31.644 29.460 0.445 0.000 1.412 316 W HN 0.288 nan 8.180 nan 0.000 0.490 317 I N 5.130 125.853 120.570 0.256 0.000 2.750 317 I HA 0.206 4.377 4.170 0.001 0.000 0.279 317 I C -2.222 173.893 176.117 -0.003 0.000 1.206 317 I CA -1.826 59.528 61.300 0.089 0.000 1.101 317 I CB 0.534 38.543 38.000 0.014 0.000 1.431 317 I HN -0.073 nan 8.210 nan 0.000 0.551 318 P HA 0.156 nan 4.420 nan 0.000 0.288 318 P C -0.543 176.694 177.300 -0.106 0.000 1.267 318 P CA -0.383 62.617 63.100 -0.167 0.000 0.815 318 P CB 0.895 32.304 31.700 -0.485 0.000 0.989 319 H N 5.406 124.372 119.070 -0.173 0.000 2.975 319 H HA 0.106 4.662 4.556 -0.000 0.000 0.303 319 H C -1.636 173.759 175.328 0.112 0.000 1.023 319 H CA -1.371 54.641 56.048 -0.060 0.000 1.473 319 H CB 0.083 29.770 29.762 -0.125 0.000 1.498 319 H HN 0.202 nan 8.280 nan 0.000 0.549 320 P HA 0.098 nan 4.420 nan 0.000 0.225 320 P C 0.710 177.771 177.300 -0.397 0.000 1.813 320 P CA 0.043 62.947 63.100 -0.326 0.000 1.013 320 P CB -0.043 31.529 31.700 -0.214 0.000 1.961 321 G N 0.760 109.423 108.800 -0.228 0.000 2.625 321 G HA2 0.246 4.207 3.960 0.001 0.000 0.214 321 G HA3 0.246 4.207 3.960 0.001 0.000 0.214 321 G C 0.690 175.586 174.900 -0.008 0.000 1.132 321 G CA 0.414 45.535 45.100 0.035 0.000 0.782 321 G HN 0.696 nan 8.290 nan 0.000 0.538 322 G N -1.112 107.653 108.800 -0.059 0.000 2.358 322 G HA2 0.294 4.255 3.960 0.001 0.000 0.303 322 G HA3 0.294 4.255 3.960 0.001 0.000 0.303 322 G C 0.329 175.203 174.900 -0.043 0.000 1.537 322 G CA -0.023 45.035 45.100 -0.069 0.000 0.928 322 G HN 0.347 nan 8.290 nan 0.000 0.656 323 R N -0.213 120.264 120.500 -0.039 0.000 2.148 323 R HA 0.269 4.609 4.340 0.001 0.000 0.227 323 R C 2.420 178.718 176.300 -0.004 0.000 1.103 323 R CA 2.427 58.521 56.100 -0.009 0.000 0.983 323 R CB -0.270 30.025 30.300 -0.008 0.000 0.874 323 R HN 0.870 nan 8.270 nan 0.000 0.451 324 A N 1.498 124.306 122.820 -0.020 0.000 1.930 324 A HA 0.020 4.341 4.320 0.001 0.000 0.217 324 A C 2.221 179.789 177.584 -0.026 0.000 1.175 324 A CA 1.202 53.227 52.037 -0.021 0.000 0.627 324 A CB -0.433 18.553 19.000 -0.023 0.000 0.815 324 A HN 0.326 nan 8.150 nan 0.000 0.443 325 I N -0.282 120.265 120.570 -0.037 0.000 2.252 325 I HA -0.242 3.929 4.170 0.001 0.000 0.245 325 I C 2.346 178.444 176.117 -0.033 0.000 1.102 325 I CA 1.021 62.269 61.300 -0.088 0.000 1.385 325 I CB -0.325 37.602 38.000 -0.121 0.000 1.064 325 I HN 0.290 nan 8.210 nan 0.000 0.414 326 L N 0.217 121.465 121.223 0.042 0.000 2.017 326 L HA -0.232 4.108 4.340 0.001 0.000 0.208 326 L C 2.195 179.198 176.870 0.222 0.000 1.073 326 L CA 1.310 56.264 54.840 0.191 0.000 0.745 326 L CB -0.755 41.405 42.059 0.169 0.000 0.894 326 L HN 0.259 nan 8.230 nan 0.000 0.432 327 D N -0.198 120.252 120.400 0.083 0.000 2.117 327 D HA -0.190 4.451 4.640 0.001 0.000 0.197 327 D C 2.312 178.599 176.300 -0.022 0.000 0.987 327 D CA 1.220 55.231 54.000 0.018 0.000 0.829 327 D CB -0.106 40.692 40.800 -0.003 0.000 0.961 327 D HN 0.384 nan 8.370 nan 0.000 0.460 328 Q N -0.122 119.664 119.800 -0.023 0.000 2.187 328 Q HA -0.007 4.333 4.340 0.001 0.000 0.199 328 Q C 2.278 178.239 176.000 -0.066 0.000 0.957 328 Q CA 0.363 56.136 55.803 -0.050 0.000 0.857 328 Q CB 0.333 29.038 28.738 -0.054 0.000 0.929 328 Q HN 0.104 nan 8.270 nan 0.000 0.453 329 V N 1.040 120.933 119.914 -0.035 0.000 2.453 329 V HA -0.234 3.886 4.120 0.001 0.000 0.247 329 V C 2.146 178.164 176.094 -0.127 0.000 1.048 329 V CA 1.876 64.155 62.300 -0.034 0.000 1.049 329 V CB -0.387 31.485 31.823 0.082 0.000 0.672 329 V HN 0.406 nan 8.190 nan 0.000 0.457 330 E N 0.457 120.547 120.200 -0.183 0.000 2.077 330 E HA -0.228 4.122 4.350 0.001 0.000 0.193 330 E C 2.226 178.639 176.600 -0.311 0.000 0.989 330 E CA 1.453 57.543 56.400 -0.518 0.000 0.800 330 E CB -0.185 29.191 29.700 -0.541 0.000 0.746 330 E HN 0.555 nan 8.360 nan 0.000 0.452 331 A N 1.002 123.713 122.820 -0.182 0.000 1.898 331 A HA -0.172 4.149 4.320 0.001 0.000 0.216 331 A C 2.118 179.643 177.584 -0.099 0.000 1.181 331 A CA 1.756 53.720 52.037 -0.121 0.000 0.620 331 A CB -0.384 18.567 19.000 -0.082 0.000 0.819 331 A HN 0.107 nan 8.150 nan 0.000 0.442 332 K N -0.099 120.241 120.400 -0.101 0.000 2.097 332 K HA 0.063 4.384 4.320 0.001 0.000 0.205 332 K C 1.412 177.971 176.600 -0.068 0.000 1.050 332 K CA 1.150 57.392 56.287 -0.074 0.000 0.938 332 K CB -0.382 32.071 32.500 -0.079 0.000 0.718 332 K HN 0.467 nan 8.250 nan 0.000 0.442 333 L N 0.485 121.622 121.223 -0.143 0.000 2.591 333 L HA 0.130 4.471 4.340 0.001 0.000 0.228 333 L C -0.045 176.845 176.870 0.035 0.000 1.133 333 L CA 0.074 54.843 54.840 -0.118 0.000 0.880 333 L CB -0.231 41.574 42.059 -0.423 0.000 1.033 333 L HN 0.160 nan 8.230 nan 0.000 0.450 334 K N 0.645 121.025 120.400 -0.034 0.000 3.077 334 K HA -0.180 4.140 4.320 0.001 0.000 0.264 334 K C -0.271 176.300 176.600 -0.048 0.000 1.008 334 K CA 0.375 56.648 56.287 -0.023 0.000 0.740 334 K CB -1.774 30.748 32.500 0.035 0.000 1.273 334 K HN 0.305 nan 8.250 nan 0.000 0.477 335 L N 0.910 122.034 121.223 -0.165 0.000 2.395 335 L HA 0.248 4.589 4.340 0.001 0.000 0.269 335 L C 1.158 177.920 176.870 -0.181 0.000 1.133 335 L CA -0.588 54.123 54.840 -0.214 0.000 0.812 335 L CB 0.643 42.390 42.059 -0.520 0.000 1.125 335 L HN 0.136 nan 8.230 nan 0.000 0.452 336 R N 2.998 123.436 120.500 -0.103 0.000 2.643 336 R HA 0.083 4.424 4.340 0.001 0.000 0.270 336 R C -1.304 174.934 176.300 -0.104 0.000 1.061 336 R CA -1.302 54.758 56.100 -0.068 0.000 1.107 336 R CB 0.367 30.663 30.300 -0.006 0.000 0.999 336 R HN 0.444 nan 8.270 nan 0.000 0.460 337 P HA -0.193 nan 4.420 nan 0.000 0.222 337 P C 0.130 177.415 177.300 -0.026 0.000 1.142 337 P CA 1.399 64.458 63.100 -0.068 0.000 0.788 337 P CB 0.360 32.034 31.700 -0.043 0.000 0.767 338 E N -0.639 119.565 120.200 0.006 0.000 2.472 338 E HA 0.027 4.377 4.350 0.001 0.000 0.196 338 E C 1.787 178.462 176.600 0.124 0.000 1.033 338 E CA 0.121 56.558 56.400 0.062 0.000 0.886 338 E CB -0.095 29.643 29.700 0.063 0.000 0.944 338 E HN 0.232 nan 8.360 nan 0.000 0.492 339 K N 0.031 120.486 120.400 0.092 0.000 2.147 339 K HA -0.028 4.292 4.320 0.001 0.000 0.205 339 K C 1.300 178.184 176.600 0.475 0.000 1.049 339 K CA 0.788 57.208 56.287 0.222 0.000 0.936 339 K CB -0.119 32.404 32.500 0.039 0.000 0.722 339 K HN 0.262 nan 8.250 nan 0.000 0.446 340 F N 0.091 120.101 119.950 0.100 0.000 2.639 340 F HA 0.115 4.643 4.527 0.001 0.000 0.300 340 F C 1.889 177.747 175.800 0.096 0.000 1.109 340 F CA -0.769 57.294 58.000 0.105 0.000 1.335 340 F CB 0.398 39.424 39.000 0.043 0.000 1.014 340 F HN -0.107 nan 8.300 nan 0.000 0.537 341 R N 1.885 122.546 120.500 0.270 0.000 2.083 341 R HA -0.184 4.156 4.340 0.001 0.000 0.237 341 R C 2.208 178.603 176.300 0.157 0.000 1.137 341 R CA 1.937 58.139 56.100 0.171 0.000 0.951 341 R CB -0.772 29.606 30.300 0.130 0.000 0.851 341 R HN 0.229 nan 8.270 nan 0.000 0.434 342 A N 0.009 122.934 122.820 0.176 0.000 1.933 342 A HA -0.048 4.272 4.320 0.001 0.000 0.218 342 A C 2.367 180.030 177.584 0.133 0.000 1.175 342 A CA 1.883 54.011 52.037 0.151 0.000 0.628 342 A CB -1.020 18.073 19.000 0.156 0.000 0.814 342 A HN 0.498 nan 8.150 nan 0.000 0.444 343 A N -0.292 122.597 122.820 0.114 0.000 1.898 343 A HA -0.117 4.203 4.320 0.001 0.000 0.216 343 A C 2.236 179.863 177.584 0.070 0.000 1.181 343 A CA 1.378 53.445 52.037 0.050 0.000 0.620 343 A CB -0.406 18.558 19.000 -0.060 0.000 0.819 343 A HN 0.545 nan 8.150 nan 0.000 0.442 344 R N -0.946 119.618 120.500 0.108 0.000 2.115 344 R HA -0.049 4.291 4.340 0.001 0.000 0.226 344 R C 2.114 178.499 176.300 0.142 0.000 1.100 344 R CA 1.598 57.764 56.100 0.111 0.000 0.980 344 R CB -0.565 29.798 30.300 0.105 0.000 0.875 344 R HN 0.496 nan 8.270 nan 0.000 0.445 345 T N 0.641 115.280 114.554 0.142 0.000 2.777 345 T HA -0.075 4.276 4.350 0.001 0.000 0.266 345 T C 1.977 176.809 174.700 0.219 0.000 1.040 345 T CA 1.117 63.322 62.100 0.174 0.000 1.141 345 T CB -0.073 68.885 68.868 0.150 0.000 0.868 345 T HN -0.014 nan 8.240 nan 0.000 0.444 346 V N 1.444 121.482 119.914 0.207 0.000 2.427 346 V HA -0.066 4.054 4.120 0.001 0.000 0.248 346 V C 2.367 178.558 176.094 0.162 0.000 1.051 346 V CA 1.101 63.557 62.300 0.259 0.000 1.048 346 V CB -0.568 31.373 31.823 0.195 0.000 0.666 346 V HN 0.318 nan 8.190 nan 0.000 0.456 347 L N -0.391 120.890 121.223 0.095 0.000 2.083 347 L HA -0.167 4.173 4.340 0.001 0.000 0.209 347 L C 2.115 179.007 176.870 0.036 0.000 1.083 347 L CA 2.021 56.879 54.840 0.031 0.000 0.752 347 L CB -0.686 41.387 42.059 0.023 0.000 0.899 347 L HN 0.535 nan 8.230 nan 0.000 0.433 348 W N 0.316 121.575 121.300 -0.068 0.000 2.379 348 W HA -0.192 4.469 4.660 0.002 0.000 0.307 348 W C 1.649 178.069 176.519 -0.165 0.000 1.200 348 W CA 1.633 58.918 57.345 -0.100 0.000 1.297 348 W CB -0.037 29.381 29.460 -0.070 0.000 1.140 348 W HN 0.241 nan 8.180 nan 0.000 0.507 349 D N -1.385 118.905 120.400 -0.183 0.000 2.289 349 D HA -0.072 4.569 4.640 0.001 0.000 0.207 349 D C 0.900 176.730 176.300 -0.784 0.000 0.966 349 D CA 1.316 54.995 54.000 -0.535 0.000 0.868 349 D CB -0.258 40.199 40.800 -0.571 0.000 0.943 349 D HN 0.321 nan 8.370 nan 0.000 0.514 350 Y N -0.927 119.274 120.300 -0.165 0.000 2.476 350 Y HA 0.348 4.897 4.550 -0.000 0.000 0.261 350 Y C 1.480 177.212 175.900 -0.280 0.000 1.077 350 Y CA 0.001 57.973 58.100 -0.213 0.000 1.240 350 Y CB 0.982 39.236 38.460 -0.342 0.000 1.317 350 Y HN -0.029 nan 8.280 nan 0.000 0.540 351 G N 1.772 110.490 108.800 -0.137 0.000 2.642 351 G HA2 -0.314 3.647 3.960 0.001 0.000 0.231 351 G HA3 -0.314 3.647 3.960 0.001 0.000 0.231 351 G C -0.728 174.097 174.900 -0.125 0.000 1.338 351 G CA -0.293 44.704 45.100 -0.171 0.000 0.883 351 G HN 0.270 nan 8.290 nan 0.000 0.570 352 N N 0.654 119.290 118.700 -0.107 0.000 2.500 352 N HA 0.475 5.216 4.740 0.001 0.000 0.236 352 N C 0.922 176.476 175.510 0.073 0.000 1.022 352 N CA -0.321 52.720 53.050 -0.016 0.000 0.935 352 N CB 0.268 38.762 38.487 0.012 0.000 1.147 352 N HN 0.477 nan 8.380 nan 0.000 0.512 353 M N 3.494 123.085 119.600 -0.014 0.000 2.723 353 M HA 0.079 4.560 4.480 0.001 0.000 0.270 353 M C 0.561 176.854 176.300 -0.011 0.000 1.282 353 M CA -0.365 54.901 55.300 -0.057 0.000 0.995 353 M CB 0.006 32.483 32.600 -0.205 0.000 1.430 353 M HN 0.274 nan 8.290 nan 0.000 0.477 354 V N -1.447 118.520 119.914 0.088 0.000 0.690 354 V HA -0.474 3.647 4.120 0.001 0.000 0.092 354 V C 1.607 177.688 176.094 -0.021 0.000 0.782 354 V CA 1.956 64.273 62.300 0.027 0.000 3.099 354 V CB -2.016 29.710 31.823 -0.162 0.000 0.190 354 V HN 0.714 nan 8.190 nan 0.000 0.089 355 S N 1.241 116.859 115.700 -0.135 0.000 2.440 355 S HA -0.024 4.447 4.470 0.001 0.000 0.238 355 S C 1.600 176.140 174.600 -0.100 0.000 1.010 355 S CA 2.294 60.396 58.200 -0.164 0.000 0.972 355 S CB -0.553 62.520 63.200 -0.210 0.000 0.774 355 S HN 1.897 nan 8.310 nan 0.000 0.501 356 A N 1.176 123.960 122.820 -0.059 0.000 2.123 356 A HA 0.221 4.541 4.320 0.001 0.000 0.214 356 A C 2.303 179.933 177.584 0.077 0.000 1.152 356 A CA 0.947 52.984 52.037 0.001 0.000 0.728 356 A CB -0.774 18.238 19.000 0.019 0.000 0.814 356 A HN 0.508 nan 8.150 nan 0.000 0.464 357 S N 0.065 115.792 115.700 0.046 0.000 2.359 357 S HA -0.191 4.280 4.470 0.001 0.000 0.224 357 S C 2.070 176.717 174.600 0.079 0.000 1.035 357 S CA 1.855 60.079 58.200 0.041 0.000 1.018 357 S CB -0.757 62.489 63.200 0.077 0.000 0.876 357 S HN 0.894 nan 8.310 nan 0.000 0.448 358 V N 0.656 120.617 119.914 0.079 0.000 2.515 358 V HA 0.024 4.144 4.120 0.001 0.000 0.250 358 V C 2.224 178.310 176.094 -0.013 0.000 1.058 358 V CA 1.845 64.157 62.300 0.020 0.000 1.064 358 V CB -1.651 30.159 31.823 -0.022 0.000 0.675 358 V HN 0.429 nan 8.190 nan 0.000 0.461 359 G N -1.318 107.477 108.800 -0.008 0.000 2.408 359 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 359 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 359 G C 1.428 176.303 174.900 -0.041 0.000 1.150 359 G CA 0.997 46.062 45.100 -0.058 0.000 0.776 359 G HN 0.569 nan 8.290 nan 0.000 0.542 360 Y N 0.539 120.763 120.300 -0.127 0.000 2.242 360 Y HA 0.012 4.563 4.550 0.001 0.000 0.291 360 Y C 2.713 178.573 175.900 -0.067 0.000 1.137 360 Y CA 0.954 58.972 58.100 -0.135 0.000 1.181 360 Y CB 0.010 38.352 38.460 -0.198 0.000 0.989 360 Y HN 0.130 nan 8.280 nan 0.000 0.527 361 I N -1.246 119.398 120.570 0.123 0.000 2.252 361 I HA -0.267 3.903 4.170 0.001 0.000 0.245 361 I C 2.129 178.262 176.117 0.027 0.000 1.102 361 I CA 0.772 62.120 61.300 0.080 0.000 1.385 361 I CB -0.323 37.707 38.000 0.050 0.000 1.064 361 I HN 0.180 nan 8.210 nan 0.000 0.414 362 L N 0.928 122.123 121.223 -0.047 0.000 2.083 362 L HA -0.237 4.103 4.340 0.001 0.000 0.209 362 L C 1.979 178.821 176.870 -0.047 0.000 1.083 362 L CA 1.953 56.705 54.840 -0.148 0.000 0.752 362 L CB -0.637 41.258 42.059 -0.273 0.000 0.899 362 L HN 0.188 nan 8.230 nan 0.000 0.433 363 D N -0.952 119.427 120.400 -0.036 0.000 2.117 363 D HA -0.232 4.409 4.640 0.001 0.000 0.198 363 D C 2.096 178.418 176.300 0.037 0.000 0.982 363 D CA 1.130 55.118 54.000 -0.021 0.000 0.828 363 D CB 0.125 40.856 40.800 -0.116 0.000 0.967 363 D HN 0.405 nan 8.370 nan 0.000 0.464 364 E N -0.076 120.162 120.200 0.063 0.000 2.077 364 E HA -0.180 4.171 4.350 0.001 0.000 0.193 364 E C 2.188 178.849 176.600 0.102 0.000 0.989 364 E CA 1.092 57.553 56.400 0.102 0.000 0.800 364 E CB -0.437 29.348 29.700 0.142 0.000 0.746 364 E HN 0.387 nan 8.360 nan 0.000 0.452 365 M N 0.271 119.932 119.600 0.102 0.000 2.067 365 M HA -0.206 4.274 4.480 0.001 0.000 0.260 365 M C 2.204 178.588 176.300 0.140 0.000 1.069 365 M CA 2.350 57.719 55.300 0.115 0.000 1.117 365 M CB -0.174 32.489 32.600 0.105 0.000 1.334 365 M HN 0.125 nan 8.290 nan 0.000 0.407 366 R N -0.172 120.451 120.500 0.204 0.000 2.115 366 R HA -0.070 4.270 4.340 0.001 0.000 0.230 366 R C 1.892 178.295 176.300 0.172 0.000 1.111 366 R CA 1.621 57.875 56.100 0.256 0.000 0.976 366 R CB -0.838 29.655 30.300 0.322 0.000 0.870 366 R HN 0.379 nan 8.270 nan 0.000 0.445 367 R N 0.412 120.983 120.500 0.117 0.000 2.073 367 R HA 0.089 4.429 4.340 0.001 0.000 0.229 367 R C 1.914 178.252 176.300 0.063 0.000 1.120 367 R CA 1.120 57.270 56.100 0.082 0.000 0.967 367 R CB -0.086 30.254 30.300 0.067 0.000 0.862 367 R HN 0.086 nan 8.270 nan 0.000 0.436 368 K N 0.264 120.705 120.400 0.068 0.000 2.148 368 K HA 0.026 4.346 4.320 0.001 0.000 0.204 368 K C 2.080 178.697 176.600 0.029 0.000 1.050 368 K CA 1.104 57.423 56.287 0.053 0.000 0.942 368 K CB -0.071 32.469 32.500 0.066 0.000 0.724 368 K HN 0.031 nan 8.250 nan 0.000 0.446 369 S N 1.063 116.777 115.700 0.023 0.000 2.383 369 S HA -0.089 4.381 4.470 0.001 0.000 0.227 369 S C 2.079 176.637 174.600 -0.070 0.000 1.026 369 S CA 1.157 59.340 58.200 -0.029 0.000 0.981 369 S CB -0.093 63.075 63.200 -0.053 0.000 0.818 369 S HN 0.418 nan 8.310 nan 0.000 0.472 370 A N 1.451 124.241 122.820 -0.049 0.000 1.929 370 A HA 0.261 4.582 4.320 0.001 0.000 0.216 370 A C 2.306 179.867 177.584 -0.038 0.000 1.176 370 A CA 1.418 53.414 52.037 -0.068 0.000 0.628 370 A CB -0.927 18.068 19.000 -0.008 0.000 0.816 370 A HN 0.492 nan 8.150 nan 0.000 0.444 371 A N -0.353 122.462 122.820 -0.008 0.000 2.015 371 A HA -0.086 4.234 4.320 0.001 0.000 0.219 371 A C 1.960 179.540 177.584 -0.008 0.000 1.163 371 A CA 1.582 53.618 52.037 -0.001 0.000 0.646 371 A CB -0.277 18.732 19.000 0.016 0.000 0.806 371 A HN 0.499 nan 8.150 nan 0.000 0.448 372 K N -1.431 118.961 120.400 -0.014 0.000 2.374 372 K HA 0.237 4.557 4.320 0.001 0.000 0.196 372 K C 0.834 177.416 176.600 -0.031 0.000 1.023 372 K CA 0.412 56.690 56.287 -0.015 0.000 1.103 372 K CB 0.123 32.619 32.500 -0.006 0.000 0.848 372 K HN 0.582 nan 8.250 nan 0.000 0.528 373 G N 2.353 111.124 108.800 -0.049 0.000 2.221 373 G HA2 -0.262 3.698 3.960 0.001 0.000 0.265 373 G HA3 -0.262 3.698 3.960 0.001 0.000 0.265 373 G C 0.080 174.931 174.900 -0.081 0.000 1.041 373 G CA -0.018 45.043 45.100 -0.066 0.000 0.807 373 G HN 0.145 nan 8.290 nan 0.000 0.502 374 L N -1.110 120.055 121.223 -0.097 0.000 2.476 374 L HA 0.324 4.665 4.340 0.001 0.000 0.255 374 L C 1.889 178.668 176.870 -0.153 0.000 1.218 374 L CA -0.372 54.406 54.840 -0.103 0.000 0.819 374 L CB 0.243 42.247 42.059 -0.090 0.000 1.119 374 L HN 0.173 nan 8.230 nan 0.000 0.485 375 E N -0.364 119.759 120.200 -0.128 0.000 2.106 375 E HA -0.085 4.265 4.350 0.001 0.000 0.192 375 E C 0.433 176.900 176.600 -0.223 0.000 0.984 375 E CA 1.276 57.591 56.400 -0.142 0.000 0.806 375 E CB 0.031 29.681 29.700 -0.083 0.000 0.750 375 E HN 0.790 nan 8.360 nan 0.000 0.458 376 T N -3.842 110.556 114.554 -0.260 0.000 2.865 376 T HA 0.307 4.658 4.350 0.001 0.000 0.294 376 T C 0.196 174.632 174.700 -0.439 0.000 1.119 376 T CA -0.809 61.072 62.100 -0.365 0.000 1.007 376 T CB 0.350 69.058 68.868 -0.268 0.000 1.225 376 T HN -0.037 nan 8.240 nan 0.000 0.515 377 Y N 0.422 120.476 120.300 -0.410 0.000 2.439 377 Y HA 0.256 4.807 4.550 0.001 0.000 0.292 377 Y C 2.254 177.930 175.900 -0.373 0.000 1.130 377 Y CA 0.705 58.545 58.100 -0.433 0.000 1.254 377 Y CB -0.005 37.999 38.460 -0.761 0.000 1.000 377 Y HN 0.851 nan 8.280 nan 0.000 0.554 378 G N 0.312 108.841 108.800 -0.452 0.000 3.860 378 G HA2 0.262 4.222 3.960 0.001 0.000 0.269 378 G HA3 0.262 4.222 3.960 0.001 0.000 0.269 378 G C -0.147 174.492 174.900 -0.435 0.000 1.112 378 G CA -0.289 44.263 45.100 -0.913 0.000 1.674 378 G HN 0.449 nan 8.290 nan 0.000 0.628 379 E N -0.815 119.289 120.200 -0.160 0.000 2.586 379 E HA -0.279 4.071 4.350 0.001 0.000 0.259 379 E C 1.555 178.155 176.600 -0.000 0.000 1.107 379 E CA 0.594 56.986 56.400 -0.014 0.000 0.754 379 E CB -1.321 28.440 29.700 0.102 0.000 1.335 379 E HN 1.286 nan 8.360 nan 0.000 0.411 380 G N -0.810 107.950 108.800 -0.067 0.000 2.179 380 G HA2 -0.332 3.628 3.960 0.001 0.000 0.260 380 G HA3 -0.332 3.628 3.960 0.001 0.000 0.260 380 G C 0.268 175.176 174.900 0.014 0.000 0.977 380 G CA 0.607 45.681 45.100 -0.043 0.000 0.641 380 G HN 0.264 nan 8.290 nan 0.000 0.533 381 L N -0.545 120.721 121.223 0.072 0.000 2.352 381 L HA 0.662 5.002 4.340 0.001 0.000 0.269 381 L C 1.427 178.419 176.870 0.203 0.000 1.034 381 L CA -0.993 53.966 54.840 0.198 0.000 0.806 381 L CB 1.228 43.500 42.059 0.355 0.000 1.244 381 L HN 0.037 nan 8.230 nan 0.000 0.447 382 E N 0.576 120.909 120.200 0.220 0.000 2.075 382 E HA 0.005 4.355 4.350 0.001 0.000 0.190 382 E C -0.869 175.737 176.600 0.011 0.000 0.969 382 E CA 1.043 57.481 56.400 0.064 0.000 0.815 382 E CB 0.119 29.914 29.700 0.159 0.000 0.776 382 E HN 0.362 nan 8.360 nan 0.000 0.457 383 W N -0.196 121.264 121.300 0.266 0.000 2.606 383 W HA 0.689 5.349 4.660 0.000 0.000 0.332 383 W C 0.286 176.514 176.519 -0.485 0.000 1.052 383 W CA -0.539 56.845 57.345 0.066 0.000 1.223 383 W CB 1.833 31.380 29.460 0.145 0.000 1.383 383 W HN 0.003 nan 8.180 nan 0.000 0.524 384 G N 0.131 108.471 108.800 -0.768 0.000 2.649 384 G HA2 0.670 4.630 3.960 0.001 0.000 0.290 384 G HA3 0.670 4.630 3.960 0.001 0.000 0.290 384 G C -2.261 172.128 174.900 -0.852 0.000 1.426 384 G CA -0.821 43.350 45.100 -1.549 0.000 0.794 384 G HN 0.308 nan 8.290 nan 0.000 0.483 385 V N 0.287 119.715 119.914 -0.810 0.000 2.709 385 V HA 0.601 4.721 4.120 0.001 0.000 0.308 385 V C -0.519 175.464 176.094 -0.185 0.000 1.062 385 V CA -0.707 61.350 62.300 -0.406 0.000 0.901 385 V CB 1.710 33.338 31.823 -0.325 0.000 1.003 385 V HN 0.798 nan 8.190 nan 0.000 0.425 386 L N 5.487 126.639 121.223 -0.118 0.000 2.282 386 L HA 0.713 5.053 4.340 0.001 0.000 0.288 386 L C -1.257 175.558 176.870 -0.091 0.000 1.033 386 L CA -0.295 54.496 54.840 -0.082 0.000 0.807 386 L CB 1.109 43.103 42.059 -0.109 0.000 1.209 386 L HN 0.587 nan 8.230 nan 0.000 0.423 387 L N 4.937 126.078 121.223 -0.136 0.000 2.365 387 L HA 0.724 5.064 4.340 0.001 0.000 0.273 387 L C 0.117 176.631 176.870 -0.594 0.000 1.000 387 L CA -0.556 54.091 54.840 -0.323 0.000 0.819 387 L CB 1.952 43.838 42.059 -0.288 0.000 1.284 387 L HN 0.699 nan 8.230 nan 0.000 0.418 388 G N 1.924 110.376 108.800 -0.581 0.000 2.461 388 G HA2 0.764 4.724 3.960 0.001 0.000 0.323 388 G HA3 0.764 4.724 3.960 0.001 0.000 0.323 388 G C -1.436 173.157 174.900 -0.511 0.000 1.229 388 G CA -0.248 44.559 45.100 -0.489 0.000 0.941 388 G HN 0.263 nan 8.290 nan 0.000 0.477 389 F N 0.562 120.590 119.950 0.131 0.000 2.556 389 F HA 0.861 5.387 4.527 -0.000 0.000 0.314 389 F C 0.612 176.544 175.800 0.220 0.000 1.106 389 F CA -0.607 57.492 58.000 0.166 0.000 0.911 389 F CB 2.536 41.640 39.000 0.174 0.000 1.190 389 F HN 0.881 nan 8.300 nan 0.000 0.448 390 G N 0.986 110.067 108.800 0.469 0.000 2.494 390 G HA2 0.510 4.471 3.960 0.001 0.000 0.308 390 G HA3 0.510 4.471 3.960 0.001 0.000 0.308 390 G C -3.387 171.759 174.900 0.410 0.000 1.263 390 G CA -1.224 44.158 45.100 0.471 0.000 0.840 390 G HN 0.249 nan 8.290 nan 0.000 0.479 391 P HA 0.291 nan 4.420 nan 0.000 0.260 391 P C 0.775 178.215 177.300 0.234 0.000 1.172 391 P CA 2.088 65.373 63.100 0.309 0.000 0.760 391 P CB 0.868 32.748 31.700 0.300 0.000 0.773 392 G N 3.102 111.987 108.800 0.141 0.000 4.386 392 G HA2 -0.107 3.854 3.960 0.001 0.000 0.185 392 G HA3 -0.107 3.854 3.960 0.001 0.000 0.185 392 G C -0.199 174.728 174.900 0.045 0.000 1.725 392 G CA -0.470 44.669 45.100 0.065 0.000 0.941 392 G HN 0.438 nan 8.290 nan 0.000 0.315 393 I N 2.936 123.534 120.570 0.046 0.000 2.496 393 I HA 0.409 4.580 4.170 0.001 0.000 0.285 393 I C -0.003 176.118 176.117 0.007 0.000 1.080 393 I CA 0.322 61.660 61.300 0.063 0.000 1.404 393 I CB 1.441 39.486 38.000 0.075 0.000 1.403 393 I HN 0.119 nan 8.210 nan 0.000 0.539 394 T N 5.857 120.385 114.554 -0.043 0.000 2.823 394 T HA 0.514 4.864 4.350 0.001 0.000 0.279 394 T C -0.344 174.288 174.700 -0.113 0.000 0.998 394 T CA -0.498 61.465 62.100 -0.228 0.000 0.994 394 T CB 1.868 70.288 68.868 -0.747 0.000 0.960 394 T HN 0.197 nan 8.240 nan 0.000 0.448 395 V N 3.276 123.151 119.914 -0.064 0.000 2.487 395 V HA 0.426 4.546 4.120 0.001 0.000 0.298 395 V C -0.265 175.803 176.094 -0.043 0.000 1.028 395 V CA -0.878 61.450 62.300 0.048 0.000 0.860 395 V CB 1.873 33.788 31.823 0.154 0.000 0.991 395 V HN 0.780 nan 8.190 nan 0.000 0.427 396 E N 2.602 122.767 120.200 -0.058 0.000 2.113 396 E HA 0.427 4.777 4.350 0.001 0.000 0.273 396 E C -0.722 175.841 176.600 -0.063 0.000 0.924 396 E CA -0.310 56.062 56.400 -0.048 0.000 0.764 396 E CB 2.016 31.710 29.700 -0.010 0.000 1.104 396 E HN 0.639 nan 8.360 nan 0.000 0.406 397 T N 4.004 118.539 114.554 -0.032 0.000 2.788 397 T HA 0.423 4.774 4.350 0.001 0.000 0.296 397 T C 0.163 174.837 174.700 -0.043 0.000 1.009 397 T CA -0.593 61.492 62.100 -0.025 0.000 0.949 397 T CB 0.461 69.337 68.868 0.013 0.000 0.946 397 T HN 0.209 nan 8.240 nan 0.000 0.453 398 I N 4.427 124.959 120.570 -0.063 0.000 2.382 398 I HA 0.317 4.488 4.170 0.001 0.000 0.285 398 I C -0.284 175.775 176.117 -0.097 0.000 1.007 398 I CA -1.120 60.138 61.300 -0.071 0.000 1.142 398 I CB 1.087 39.044 38.000 -0.072 0.000 1.289 398 I HN 0.466 nan 8.210 nan 0.000 0.453 399 L N 8.197 129.358 121.223 -0.103 0.000 2.313 399 L HA 0.446 4.786 4.340 0.001 0.000 0.282 399 L C -0.675 176.187 176.870 -0.014 0.000 1.092 399 L CA 0.302 55.067 54.840 -0.125 0.000 0.831 399 L CB 0.406 42.336 42.059 -0.215 0.000 1.159 399 L HN 0.402 nan 8.230 nan 0.000 0.442 400 L N 5.223 126.434 121.223 -0.020 0.000 2.342 400 L HA 0.503 4.844 4.340 0.001 0.000 0.271 400 L C -0.600 176.293 176.870 0.038 0.000 1.008 400 L CA -0.763 54.115 54.840 0.063 0.000 0.818 400 L CB 1.703 43.846 42.059 0.140 0.000 1.296 400 L HN 0.588 nan 8.230 nan 0.000 0.427 401 H N 2.109 121.085 119.070 -0.156 0.000 2.646 401 H HA 0.366 4.922 4.556 0.001 0.000 0.328 401 H C -1.014 174.242 175.328 -0.121 0.000 0.998 401 H CA -0.577 55.155 56.048 -0.527 0.000 1.225 401 H CB 1.843 30.976 29.762 -1.048 0.000 1.457 401 H HN 0.700 nan 8.280 nan 0.000 0.505 402 S N 5.511 120.954 115.700 -0.429 0.000 2.562 402 S HA 0.398 4.869 4.470 0.001 0.000 0.275 402 S C 0.153 174.372 174.600 -0.636 0.000 1.281 402 S CA -0.905 57.021 58.200 -0.457 0.000 1.045 402 S CB 1.528 64.470 63.200 -0.430 0.000 0.962 402 S HN 0.502 nan 8.310 nan 0.000 0.503 403 L N 3.062 124.054 121.223 -0.385 0.000 2.399 403 L HA 0.528 4.869 4.340 0.001 0.000 0.265 403 L C -1.920 174.878 176.870 -0.120 0.000 1.089 403 L CA -2.625 52.097 54.840 -0.196 0.000 0.802 403 L CB 1.095 43.102 42.059 -0.087 0.000 1.180 403 L HN 0.507 nan 8.230 nan 0.000 0.454 404 P HA 0.038 nan 4.420 nan 0.000 0.272 404 P C -0.670 176.478 177.300 -0.254 0.000 1.230 404 P CA -0.464 62.529 63.100 -0.179 0.000 0.788 404 P CB 0.959 32.594 31.700 -0.107 0.000 0.949 405 L N 0.000 120.972 121.223 -0.419 0.000 2.949 405 L HA 0.000 4.340 4.340 0.001 0.000 0.249 405 L CA 0.000 54.549 54.840 -0.485 0.000 0.813 405 L CB 0.000 41.769 42.059 -0.483 0.000 0.961 405 L HN 0.000 nan 8.230 nan 0.000 0.502