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 3f0h_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXLNFT VGPVXSSEEV RAIGAEQVPY FRTTEFSSTX LENEKFXLEY DATA SEQUENCE AKAPEGSKAV FXTCSSTGSX EAVVXNCFTK KDKVLVIDGG SFGHRFVQLC DATA SEQUENCE EIHEIPYVAL KLEHGKKLTK EKLYEYDNQN FTGLLVNVDE TSTAVLYDTX DATA SEQUENCE XIGEFCKKNN XFFVCDCVSA FLADPFNXNE CGADVXITGS QXVLACPPGI DATA SEQUENCE SVIVLAPRGV ERVEKSKVRT XYFDLKDALK NQERGQTPFT PAVGILLQIN DATA SEQUENCE ERLKEIKKHG GADAEVARIA SQAADFRAKI KDLPFELVSE SPANGVTSVH DATA SEQUENCE PTTANAYDIF LKLKDEYGIW ICPNGGEXKD TIFRVGHIGA LTHEDNTTLV DATA SEQUENCE NAFKDLQKRN LL 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.551 176.870 -0.532 0.000 1.165 -4 L CA 0.000 54.531 54.840 -0.515 0.000 0.813 -4 L CB 0.000 41.470 42.059 -0.981 0.000 0.961 -3 Y N 0.218 120.256 120.300 -0.437 0.000 2.333 -3 Y HA -0.101 4.450 4.550 0.002 0.000 0.290 -3 Y C 1.442 177.339 175.900 -0.006 0.000 1.144 -3 Y CA 1.248 59.260 58.100 -0.147 0.000 1.228 -3 Y CB -0.655 37.832 38.460 0.046 0.000 0.985 -3 Y HN 0.429 nan 8.280 nan 0.000 0.542 -2 F N -0.048 119.795 119.950 -0.178 0.000 2.693 -2 F HA 0.435 4.963 4.527 0.001 0.000 0.303 -2 F C 0.018 175.833 175.800 0.025 0.000 1.097 -2 F CA -1.232 56.773 58.000 0.010 0.000 1.330 -2 F CB -0.745 38.115 39.000 -0.234 0.000 1.067 -2 F HN -0.027 nan 8.300 nan 0.000 0.565 -1 Q N 1.169 120.847 119.800 -0.204 0.000 2.312 -1 Q HA 0.577 4.918 4.340 0.001 0.000 0.263 -1 Q C 0.401 176.336 176.000 -0.108 0.000 0.995 -1 Q CA -0.305 55.438 55.803 -0.101 0.000 0.853 -1 Q CB 1.968 30.596 28.738 -0.183 0.000 1.300 -1 Q HN 0.511 nan 8.270 nan 0.000 0.448 3 N N 3.011 121.656 118.700 -0.092 0.000 2.558 3 N HA 0.404 5.145 4.740 0.001 0.000 0.242 3 N C -0.801 174.618 175.510 -0.152 0.000 0.979 3 N CA -0.282 52.862 53.050 0.157 0.000 0.931 3 N CB 0.630 39.279 38.487 0.270 0.000 1.122 3 N HN 0.386 nan 8.380 nan 0.000 0.508 4 F N 0.883 120.909 119.950 0.127 0.000 2.837 4 F HA 0.164 4.692 4.527 0.001 0.000 0.298 4 F C 1.617 177.419 175.800 0.003 0.000 1.161 4 F CA -0.502 57.507 58.000 0.014 0.000 1.353 4 F CB 0.054 39.024 39.000 -0.050 0.000 0.951 4 F HN 0.251 nan 8.300 nan 0.000 0.508 5 T N -3.143 111.506 114.554 0.159 0.000 2.833 5 T HA 0.353 4.703 4.350 0.001 0.000 0.292 5 T C 0.793 175.497 174.700 0.007 0.000 1.031 5 T CA -0.431 61.716 62.100 0.079 0.000 0.937 5 T CB 1.441 70.334 68.868 0.042 0.000 1.256 5 T HN -0.135 nan 8.240 nan 0.000 0.551 6 V N -0.034 119.868 119.914 -0.020 0.000 3.177 6 V HA 0.611 4.732 4.120 0.001 0.000 0.342 6 V C 0.880 176.942 176.094 -0.053 0.000 1.379 6 V CA 0.037 62.311 62.300 -0.043 0.000 1.191 6 V CB -0.781 31.010 31.823 -0.054 0.000 1.167 6 V HN 1.423 nan 8.190 nan 0.000 0.471 7 G N 0.741 109.512 108.800 -0.049 0.000 2.326 7 G HA2 0.247 4.208 3.960 0.001 0.000 0.299 7 G HA3 0.247 4.208 3.960 0.001 0.000 0.299 7 G C -3.240 171.617 174.900 -0.073 0.000 1.643 7 G CA -0.942 44.124 45.100 -0.057 0.000 0.916 7 G HN 0.097 nan 8.290 nan 0.000 0.700 8 P HA 0.464 nan 4.420 nan 0.000 0.269 8 P C 0.504 177.775 177.300 -0.048 0.000 1.217 8 P CA -0.190 62.874 63.100 -0.061 0.000 0.783 8 P CB 1.037 32.693 31.700 -0.072 0.000 0.898 12 S N 1.554 117.246 115.700 -0.013 0.000 2.589 12 S HA 0.288 4.758 4.470 0.001 0.000 0.265 12 S C 1.152 175.751 174.600 -0.002 0.000 1.342 12 S CA 0.338 58.531 58.200 -0.011 0.000 1.005 12 S CB 0.889 64.085 63.200 -0.008 0.000 0.909 12 S HN 0.732 nan 8.310 nan 0.000 0.555 13 E N 1.048 121.248 120.200 0.000 0.000 2.153 13 E HA -0.111 4.240 4.350 0.001 0.000 0.194 13 E C 1.880 178.485 176.600 0.008 0.000 0.988 13 E CA 1.636 58.039 56.400 0.005 0.000 0.811 13 E CB -0.736 28.967 29.700 0.005 0.000 0.746 13 E HN 0.855 nan 8.360 nan 0.000 0.466 14 E N 0.068 120.275 120.200 0.010 0.000 2.072 14 E HA -0.076 4.275 4.350 0.001 0.000 0.191 14 E C 2.184 178.790 176.600 0.010 0.000 0.985 14 E CA 0.923 57.330 56.400 0.012 0.000 0.801 14 E CB -0.387 29.322 29.700 0.016 0.000 0.750 14 E HN 0.204 nan 8.360 nan 0.000 0.452 15 V N 0.820 120.738 119.914 0.007 0.000 2.343 15 V HA -0.253 3.868 4.120 0.001 0.000 0.247 15 V C 2.175 178.272 176.094 0.005 0.000 1.051 15 V CA 1.804 64.108 62.300 0.006 0.000 1.036 15 V CB -0.335 31.490 31.823 0.003 0.000 0.654 15 V HN 0.185 nan 8.190 nan 0.000 0.451 16 R N -0.207 120.295 120.500 0.004 0.000 2.092 16 R HA -0.097 4.243 4.340 0.001 0.000 0.231 16 R C 2.434 178.737 176.300 0.005 0.000 1.119 16 R CA 1.360 57.462 56.100 0.003 0.000 0.970 16 R CB -0.550 29.753 30.300 0.005 0.000 0.864 16 R HN 0.538 nan 8.270 nan 0.000 0.440 17 A N 1.322 124.147 122.820 0.007 0.000 1.908 17 A HA -0.173 4.148 4.320 0.001 0.000 0.218 17 A C 2.120 179.710 177.584 0.010 0.000 1.181 17 A CA 1.338 53.380 52.037 0.009 0.000 0.627 17 A CB -0.537 18.470 19.000 0.011 0.000 0.818 17 A HN 0.204 nan 8.150 nan 0.000 0.445 18 I N -0.172 120.405 120.570 0.011 0.000 2.264 18 I HA -0.221 3.950 4.170 0.001 0.000 0.248 18 I C 2.569 178.693 176.117 0.011 0.000 1.111 18 I CA 1.078 62.387 61.300 0.015 0.000 1.382 18 I CB -0.546 37.465 38.000 0.018 0.000 1.060 18 I HN 0.402 nan 8.210 nan 0.000 0.418 19 G N 0.313 109.117 108.800 0.005 0.000 2.498 19 G HA2 -0.137 3.823 3.960 0.001 0.000 0.219 19 G HA3 -0.137 3.823 3.960 0.001 0.000 0.219 19 G C 1.589 176.486 174.900 -0.005 0.000 1.119 19 G CA 0.750 45.849 45.100 -0.002 0.000 0.766 19 G HN 0.514 nan 8.290 nan 0.000 0.552 20 A N -0.269 122.551 122.820 0.000 0.000 2.267 20 A HA 0.382 4.703 4.320 0.001 0.000 0.213 20 A C 0.887 178.474 177.584 0.005 0.000 1.192 20 A CA -0.133 51.904 52.037 0.001 0.000 0.851 20 A CB 0.174 19.176 19.000 0.003 0.000 0.881 20 A HN 0.421 nan 8.150 nan 0.000 0.494 21 E N 0.985 121.191 120.200 0.010 0.000 2.374 21 E HA 0.195 4.546 4.350 0.001 0.000 0.260 21 E C -0.291 176.318 176.600 0.014 0.000 1.101 21 E CA -0.552 55.856 56.400 0.014 0.000 0.907 21 E CB 0.406 30.118 29.700 0.020 0.000 1.014 21 E HN 0.304 nan 8.360 nan 0.000 0.427 22 Q N 0.901 120.711 119.800 0.017 0.000 2.361 22 Q HA 0.052 4.393 4.340 0.001 0.000 0.276 22 Q C -0.530 175.483 176.000 0.023 0.000 1.022 22 Q CA 0.131 55.945 55.803 0.018 0.000 0.898 22 Q CB 0.809 29.560 28.738 0.022 0.000 1.246 22 Q HN 0.272 nan 8.270 nan 0.000 0.410 23 V N 6.033 125.958 119.914 0.018 0.000 2.488 23 V HA 0.158 4.279 4.120 0.001 0.000 0.277 23 V C -1.476 174.637 176.094 0.031 0.000 1.046 23 V CA -1.073 61.234 62.300 0.013 0.000 0.986 23 V CB 0.585 32.404 31.823 -0.007 0.000 0.989 23 V HN 0.712 nan 8.190 nan 0.000 0.475 24 P HA 0.190 nan 4.420 nan 0.000 0.276 24 P C -0.786 176.570 177.300 0.093 0.000 1.244 24 P CA -0.558 62.581 63.100 0.065 0.000 0.801 24 P CB 0.649 32.389 31.700 0.066 0.000 1.006 25 Y N 2.085 122.392 120.300 0.011 0.000 2.578 25 Y HA 0.068 4.619 4.550 0.001 0.000 0.339 25 Y C 1.000 176.875 175.900 -0.041 0.000 1.231 25 Y CA -0.085 58.020 58.100 0.008 0.000 1.461 25 Y CB 0.191 38.624 38.460 -0.046 0.000 1.323 25 Y HN 0.395 nan 8.280 nan 0.000 0.590 26 F N 1.622 120.978 119.950 -0.991 0.000 2.767 26 F HA 0.501 5.029 4.527 0.002 0.000 0.323 26 F C 0.350 175.801 175.800 -0.582 0.000 1.091 26 F CA -0.417 57.081 58.000 -0.838 0.000 1.192 26 F CB 0.081 38.385 39.000 -1.160 0.000 1.056 26 F HN 0.148 nan 8.300 nan 0.000 0.571 27 R N 3.108 122.633 120.500 -1.625 0.000 4.138 27 R HA 0.309 4.650 4.340 0.001 0.000 0.206 27 R C -0.337 175.750 176.300 -0.354 0.000 1.667 27 R CA 0.413 56.002 56.100 -0.851 0.000 1.481 27 R CB -0.941 28.891 30.300 -0.781 0.000 1.388 27 R HN 0.516 nan 8.270 nan 0.000 0.776 28 T N -4.408 110.045 114.554 -0.167 0.000 2.868 28 T HA 0.157 4.508 4.350 0.001 0.000 0.306 28 T C 1.253 175.969 174.700 0.026 0.000 1.224 28 T CA -0.581 61.500 62.100 -0.031 0.000 1.012 28 T CB 1.758 70.633 68.868 0.012 0.000 1.221 28 T HN 0.197 nan 8.240 nan 0.000 0.499 29 T N -0.793 113.774 114.554 0.022 0.000 2.881 29 T HA -0.078 4.273 4.350 0.001 0.000 0.270 29 T C 1.340 176.055 174.700 0.025 0.000 1.068 29 T CA 1.421 63.531 62.100 0.017 0.000 1.131 29 T CB -0.544 68.329 68.868 0.007 0.000 0.871 29 T HN 0.675 nan 8.240 nan 0.000 0.479 30 E N 0.722 120.952 120.200 0.050 0.000 2.047 30 E HA 0.080 4.431 4.350 0.001 0.000 0.191 30 E C 1.577 178.228 176.600 0.085 0.000 0.987 30 E CA 0.894 57.330 56.400 0.060 0.000 0.799 30 E CB -0.575 29.173 29.700 0.079 0.000 0.752 30 E HN 0.585 nan 8.360 nan 0.000 0.449 31 F N 0.939 120.876 119.950 -0.020 0.000 2.206 31 F HA -0.112 4.416 4.527 0.001 0.000 0.298 31 F C 2.164 177.950 175.800 -0.024 0.000 1.090 31 F CA 1.029 59.020 58.000 -0.015 0.000 1.323 31 F CB -0.237 38.767 39.000 0.006 0.000 1.028 31 F HN -0.119 nan 8.300 nan 0.000 0.492 32 S N -0.591 115.097 115.700 -0.021 0.000 2.374 32 S HA -0.275 4.195 4.470 0.001 0.000 0.227 32 S C 2.284 176.785 174.600 -0.165 0.000 1.037 32 S CA 1.525 59.664 58.200 -0.102 0.000 1.024 32 S CB -0.819 62.367 63.200 -0.024 0.000 0.861 32 S HN 0.518 nan 8.310 nan 0.000 0.456 33 S N 0.474 116.104 115.700 -0.117 0.000 2.359 33 S HA -0.075 4.396 4.470 0.001 0.000 0.224 33 S C 1.116 175.620 174.600 -0.160 0.000 1.035 33 S CA 1.190 59.325 58.200 -0.109 0.000 1.018 33 S CB -0.657 62.506 63.200 -0.061 0.000 0.876 33 S HN 0.580 nan 8.310 nan 0.000 0.448 37 E N 1.254 121.386 120.200 -0.113 0.000 2.077 37 E HA -0.190 4.161 4.350 0.001 0.000 0.193 37 E C 1.489 178.093 176.600 0.006 0.000 0.989 37 E CA 1.821 58.157 56.400 -0.108 0.000 0.800 37 E CB 0.230 29.896 29.700 -0.056 0.000 0.746 37 E HN 0.379 nan 8.360 nan 0.000 0.452 38 N N 0.949 119.649 118.700 0.000 0.000 2.069 38 N HA -0.227 4.514 4.740 0.001 0.000 0.191 38 N C 1.671 177.345 175.510 0.274 0.000 1.031 38 N CA 1.435 54.526 53.050 0.069 0.000 0.852 38 N CB -0.401 37.850 38.487 -0.394 0.000 1.018 38 N HN 0.368 nan 8.380 nan 0.000 0.423 39 E N 1.057 121.409 120.200 0.253 0.000 2.051 39 E HA -0.217 4.134 4.350 0.001 0.000 0.192 39 E C 1.933 178.583 176.600 0.083 0.000 0.991 39 E CA 1.324 57.885 56.400 0.267 0.000 0.799 39 E CB 0.060 29.877 29.700 0.195 0.000 0.748 39 E HN 0.083 nan 8.360 nan 0.000 0.449 40 K N -0.229 120.156 120.400 -0.025 0.000 2.032 40 K HA -0.120 4.200 4.320 0.001 0.000 0.209 40 K C 0.792 177.287 176.600 -0.175 0.000 1.048 40 K CA 1.158 57.358 56.287 -0.146 0.000 0.927 40 K CB -0.826 31.506 32.500 -0.280 0.000 0.712 40 K HN 0.168 nan 8.250 nan 0.000 0.441 44 E N 0.795 120.988 120.200 -0.012 0.000 2.051 44 E HA -0.203 4.148 4.350 0.001 0.000 0.192 44 E C 1.846 178.567 176.600 0.202 0.000 0.991 44 E CA 1.993 58.402 56.400 0.014 0.000 0.799 44 E CB 0.069 29.699 29.700 -0.117 0.000 0.748 44 E HN 0.459 nan 8.360 nan 0.000 0.449 45 Y N -0.331 120.125 120.300 0.260 0.000 2.395 45 Y HA 0.122 4.672 4.550 0.001 0.000 0.293 45 Y C 2.128 178.272 175.900 0.407 0.000 1.123 45 Y CA 0.612 58.891 58.100 0.299 0.000 1.227 45 Y CB -0.722 37.944 38.460 0.343 0.000 1.012 45 Y HN 0.138 nan 8.280 nan 0.000 0.552 46 A N 0.164 123.313 122.820 0.549 0.000 2.167 46 A HA -0.035 4.286 4.320 0.001 0.000 0.214 46 A C 1.089 178.821 177.584 0.247 0.000 1.151 46 A CA 0.406 52.708 52.037 0.443 0.000 0.735 46 A CB -0.660 18.480 19.000 0.233 0.000 0.802 46 A HN 0.395 nan 8.150 nan 0.000 0.467 47 K N -1.310 119.199 120.400 0.182 0.000 3.148 47 K HA -0.185 4.136 4.320 0.001 0.000 0.267 47 K C 0.217 176.830 176.600 0.022 0.000 0.996 47 K CA 0.156 56.491 56.287 0.081 0.000 0.737 47 K CB -2.307 30.224 32.500 0.052 0.000 1.308 47 K HN 0.726 nan 8.250 nan 0.000 0.470 48 A N 1.358 124.198 122.820 0.032 0.000 2.445 48 A HA 0.362 4.682 4.320 0.001 0.000 0.242 48 A C -1.522 176.052 177.584 -0.015 0.000 1.075 48 A CA -0.952 51.083 52.037 -0.003 0.000 0.777 48 A CB 0.054 19.051 19.000 -0.005 0.000 1.013 48 A HN 0.126 nan 8.150 nan 0.000 0.493 49 P HA 0.117 nan 4.420 nan 0.000 0.272 49 P C -0.406 176.882 177.300 -0.020 0.000 1.230 49 P CA -0.336 62.751 63.100 -0.023 0.000 0.788 49 P CB 0.366 32.050 31.700 -0.026 0.000 0.949 50 E N 0.394 120.584 120.200 -0.016 0.000 2.502 50 E HA 0.142 4.493 4.350 0.001 0.000 0.261 50 E C 1.493 178.083 176.600 -0.018 0.000 0.974 50 E CA 1.431 57.821 56.400 -0.017 0.000 0.936 50 E CB -0.437 29.254 29.700 -0.014 0.000 0.926 50 E HN 0.829 nan 8.360 nan 0.000 0.459 51 G N 2.492 111.280 108.800 -0.020 0.000 2.175 51 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 51 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 51 G C 0.492 175.378 174.900 -0.022 0.000 0.982 51 G CA 0.344 45.432 45.100 -0.019 0.000 0.641 51 G HN 0.463 nan 8.290 nan 0.000 0.527 52 S N 0.602 116.286 115.700 -0.027 0.000 2.600 52 S HA 0.642 5.113 4.470 0.001 0.000 0.265 52 S C 0.250 174.828 174.600 -0.038 0.000 1.325 52 S CA -0.014 58.166 58.200 -0.034 0.000 1.002 52 S CB 1.267 64.445 63.200 -0.037 0.000 0.921 52 S HN 0.397 nan 8.310 nan 0.000 0.554 53 K N 0.315 120.686 120.400 -0.048 0.000 2.469 53 K HA 0.728 5.049 4.320 0.001 0.000 0.254 53 K C -0.938 175.610 176.600 -0.086 0.000 0.939 53 K CA -0.639 55.616 56.287 -0.053 0.000 0.812 53 K CB 2.159 34.632 32.500 -0.045 0.000 1.301 53 K HN 0.639 nan 8.250 nan 0.000 0.433 54 A N 0.990 123.749 122.820 -0.101 0.000 2.380 54 A HA 0.790 5.111 4.320 0.001 0.000 0.315 54 A C -0.639 176.808 177.584 -0.229 0.000 1.101 54 A CA -0.721 51.189 52.037 -0.213 0.000 0.771 54 A CB 1.280 20.107 19.000 -0.288 0.000 1.287 54 A HN 0.462 nan 8.150 nan 0.000 0.436 55 V N -1.127 118.581 119.914 -0.343 0.000 2.823 55 V HA 0.915 5.036 4.120 0.001 0.000 0.312 55 V C -0.868 174.924 176.094 -0.502 0.000 1.072 55 V CA -0.866 61.276 62.300 -0.264 0.000 0.937 55 V CB 1.179 32.934 31.823 -0.114 0.000 1.013 55 V HN 0.710 nan 8.190 nan 0.000 0.430 59 C N -0.014 119.430 119.300 0.239 0.000 3.176 59 C HA 0.881 5.342 4.460 0.001 0.000 0.343 59 C C 0.469 175.540 174.990 0.136 0.000 1.332 59 C CA -0.803 58.349 59.018 0.224 0.000 1.200 59 C CB 0.834 28.803 27.740 0.383 0.000 1.440 59 C HN 0.836 nan 8.230 nan 0.000 0.458 60 S N 1.141 116.899 115.700 0.096 0.000 2.617 60 S HA 0.383 4.854 4.470 0.001 0.000 0.259 60 S C 1.000 175.613 174.600 0.022 0.000 1.301 60 S CA 0.625 58.852 58.200 0.045 0.000 0.984 60 S CB 0.788 64.004 63.200 0.027 0.000 0.954 60 S HN 1.236 nan 8.310 nan 0.000 0.572 61 S N 0.905 116.590 115.700 -0.026 0.000 2.387 61 S HA -0.113 4.358 4.470 0.001 0.000 0.230 61 S C 1.939 176.487 174.600 -0.087 0.000 1.035 61 S CA 1.782 59.941 58.200 -0.069 0.000 1.014 61 S CB -1.082 62.046 63.200 -0.119 0.000 0.836 61 S HN 0.857 nan 8.310 nan 0.000 0.466 62 T N 1.515 116.030 114.554 -0.065 0.000 2.759 62 T HA -0.095 4.256 4.350 0.001 0.000 0.269 62 T C 2.045 176.691 174.700 -0.090 0.000 1.042 62 T CA 1.376 63.434 62.100 -0.070 0.000 1.140 62 T CB -0.807 68.053 68.868 -0.014 0.000 0.864 62 T HN 0.579 nan 8.240 nan 0.000 0.455 63 G N 1.136 109.911 108.800 -0.042 0.000 2.422 63 G HA2 -0.090 3.871 3.960 0.001 0.000 0.218 63 G HA3 -0.090 3.871 3.960 0.001 0.000 0.218 63 G C 1.053 175.710 174.900 -0.405 0.000 1.146 63 G CA 0.410 45.433 45.100 -0.128 0.000 0.769 63 G HN 0.468 nan 8.290 nan 0.000 0.547 67 A N 1.299 123.790 122.820 -0.548 0.000 1.883 67 A HA -0.131 4.190 4.320 0.001 0.000 0.217 67 A C 2.182 179.667 177.584 -0.164 0.000 1.186 67 A CA 1.957 53.779 52.037 -0.358 0.000 0.624 67 A CB -0.770 18.047 19.000 -0.307 0.000 0.822 67 A HN 0.172 nan 8.150 nan 0.000 0.444 68 V N -0.262 119.583 119.914 -0.116 0.000 2.295 68 V HA -0.162 3.959 4.120 0.001 0.000 0.246 68 V C 1.736 177.787 176.094 -0.072 0.000 1.049 68 V CA 1.262 63.524 62.300 -0.063 0.000 1.024 68 V CB -0.840 30.988 31.823 0.008 0.000 0.648 68 V HN 0.343 nan 8.190 nan 0.000 0.447 72 C N 0.607 119.692 119.300 -0.359 0.000 3.019 72 C HA 0.449 4.910 4.460 0.001 0.000 0.295 72 C C 0.126 174.619 174.990 -0.829 0.000 1.256 72 C CA 0.051 58.644 59.018 -0.708 0.000 1.706 72 C CB -0.686 26.489 27.740 -0.941 0.000 2.153 72 C HN 0.111 nan 8.230 nan 0.000 0.618 73 F N 1.065 120.929 119.950 -0.144 0.000 2.579 73 F HA 0.603 5.132 4.527 0.002 0.000 0.324 73 F C 0.538 176.303 175.800 -0.058 0.000 1.058 73 F CA -0.711 57.227 58.000 -0.103 0.000 0.944 73 F CB 1.017 39.989 39.000 -0.046 0.000 1.245 73 F HN -0.045 nan 8.300 nan 0.000 0.477 74 T N -2.785 111.874 114.554 0.175 0.000 2.831 74 T HA 0.394 4.745 4.350 0.001 0.000 0.287 74 T C 0.504 175.259 174.700 0.092 0.000 1.070 74 T CA -0.911 61.249 62.100 0.099 0.000 1.010 74 T CB 1.736 70.633 68.868 0.049 0.000 1.264 74 T HN 0.545 nan 8.240 nan 0.000 0.532 75 K N -0.011 120.429 120.400 0.068 0.000 2.360 75 K HA -0.038 4.283 4.320 0.001 0.000 0.201 75 K C 1.878 178.498 176.600 0.033 0.000 1.046 75 K CA 0.719 57.037 56.287 0.052 0.000 0.945 75 K CB -0.082 32.444 32.500 0.044 0.000 0.750 75 K HN 0.297 nan 8.250 nan 0.000 0.464 76 K N 0.606 121.025 120.400 0.031 0.000 2.426 76 K HA 0.054 4.375 4.320 0.001 0.000 0.193 76 K C 0.186 176.797 176.600 0.018 0.000 1.028 76 K CA 0.344 56.641 56.287 0.017 0.000 1.047 76 K CB -0.119 32.389 32.500 0.013 0.000 0.821 76 K HN 0.277 nan 8.250 nan 0.000 0.513 77 D N 0.698 121.121 120.400 0.037 0.000 2.383 77 D HA 0.189 4.830 4.640 0.001 0.000 0.248 77 D C -0.257 176.039 176.300 -0.007 0.000 1.170 77 D CA -0.010 54.011 54.000 0.036 0.000 0.977 77 D CB 0.933 41.782 40.800 0.083 0.000 1.120 77 D HN -0.014 nan 8.370 nan 0.000 0.481 78 K N 0.998 121.392 120.400 -0.010 0.000 2.640 78 K HA 0.366 4.687 4.320 0.001 0.000 0.245 78 K C -1.755 174.927 176.600 0.136 0.000 0.962 78 K CA -0.551 55.732 56.287 -0.007 0.000 0.896 78 K CB 1.113 33.527 32.500 -0.144 0.000 1.147 78 K HN 0.082 nan 8.250 nan 0.000 0.445 79 V N 4.961 124.932 119.914 0.095 0.000 2.435 79 V HA 0.347 4.467 4.120 0.001 0.000 0.290 79 V C -0.430 175.737 176.094 0.121 0.000 1.030 79 V CA -1.025 61.272 62.300 -0.004 0.000 0.881 79 V CB 1.361 32.938 31.823 -0.409 0.000 0.983 79 V HN 0.651 nan 8.190 nan 0.000 0.445 80 L N 6.846 128.009 121.223 -0.101 0.000 2.265 80 L HA 0.553 4.894 4.340 0.001 0.000 0.288 80 L C -0.332 176.378 176.870 -0.267 0.000 1.058 80 L CA 0.361 54.965 54.840 -0.394 0.000 0.809 80 L CB 1.318 42.827 42.059 -0.916 0.000 1.179 80 L HN 0.465 nan 8.230 nan 0.000 0.429 81 V N 6.990 126.793 119.914 -0.185 0.000 2.357 81 V HA 0.383 4.504 4.120 0.001 0.000 0.284 81 V C 0.321 176.318 176.094 -0.162 0.000 1.018 81 V CA -0.630 61.582 62.300 -0.147 0.000 0.841 81 V CB 1.361 33.140 31.823 -0.073 0.000 0.991 81 V HN 0.586 nan 8.190 nan 0.000 0.437 82 I N 4.365 124.821 120.570 -0.190 0.000 2.436 82 I HA 0.204 4.375 4.170 0.001 0.000 0.289 82 I C -0.052 176.021 176.117 -0.074 0.000 1.083 82 I CA 0.442 61.603 61.300 -0.233 0.000 1.372 82 I CB 0.552 38.289 38.000 -0.438 0.000 1.408 82 I HN 0.596 nan 8.210 nan 0.000 0.516 83 D N 5.712 126.098 120.400 -0.023 0.000 2.408 83 D HA 0.308 4.949 4.640 0.001 0.000 0.261 83 D C 0.616 176.971 176.300 0.091 0.000 1.190 83 D CA -0.431 53.614 54.000 0.074 0.000 0.910 83 D CB 1.283 42.141 40.800 0.096 0.000 1.097 83 D HN 0.616 nan 8.370 nan 0.000 0.522 84 G N 1.271 110.172 108.800 0.169 0.000 3.277 84 G HA2 0.546 4.507 3.960 0.001 0.000 0.243 84 G HA3 0.546 4.507 3.960 0.001 0.000 0.243 84 G C 0.639 175.678 174.900 0.231 0.000 1.107 84 G CA 0.148 45.365 45.100 0.195 0.000 0.771 84 G HN 0.682 nan 8.290 nan 0.000 0.544 85 G N -0.714 108.206 108.800 0.201 0.000 2.335 85 G HA2 0.297 4.258 3.960 0.001 0.000 0.291 85 G HA3 0.297 4.258 3.960 0.001 0.000 0.291 85 G C 0.707 175.625 174.900 0.030 0.000 1.261 85 G CA 0.484 45.687 45.100 0.171 0.000 0.871 85 G HN 0.024 nan 8.290 nan 0.000 0.491 86 S N -0.444 115.144 115.700 -0.187 0.000 2.370 86 S HA -0.048 4.423 4.470 0.001 0.000 0.226 86 S C 1.956 176.243 174.600 -0.521 0.000 1.033 86 S CA 2.169 60.097 58.200 -0.454 0.000 1.011 86 S CB -0.353 62.321 63.200 -0.877 0.000 0.852 86 S HN 0.392 nan 8.310 nan 0.000 0.457 87 F N 1.508 121.480 119.950 0.036 0.000 2.335 87 F HA 0.234 4.763 4.527 0.003 0.000 0.296 87 F C 2.583 178.368 175.800 -0.025 0.000 1.091 87 F CA 0.262 58.236 58.000 -0.044 0.000 1.399 87 F CB -1.281 37.680 39.000 -0.065 0.000 1.067 87 F HN 0.250 nan 8.300 nan 0.000 0.520 88 G N -1.030 107.894 108.800 0.207 0.000 2.418 88 G HA2 -0.326 3.635 3.960 0.001 0.000 0.217 88 G HA3 -0.326 3.635 3.960 0.001 0.000 0.217 88 G C 1.474 176.469 174.900 0.159 0.000 1.158 88 G CA 1.189 46.425 45.100 0.225 0.000 0.771 88 G HN 0.388 nan 8.290 nan 0.000 0.545 89 H N 0.432 119.513 119.070 0.018 0.000 2.421 89 H HA 0.034 4.592 4.556 0.002 0.000 0.298 89 H C 2.522 177.831 175.328 -0.032 0.000 1.087 89 H CA 1.649 57.687 56.048 -0.017 0.000 1.330 89 H CB -0.094 29.642 29.762 -0.044 0.000 1.388 89 H HN 0.329 nan 8.280 nan 0.000 0.526 90 R N -1.093 119.344 120.500 -0.104 0.000 2.096 90 R HA -0.129 4.212 4.340 0.001 0.000 0.235 90 R C 1.614 177.847 176.300 -0.112 0.000 1.127 90 R CA 1.474 57.486 56.100 -0.147 0.000 0.968 90 R CB -0.291 29.949 30.300 -0.099 0.000 0.861 90 R HN 0.257 nan 8.270 nan 0.000 0.440 91 F N 0.060 119.961 119.950 -0.082 0.000 2.146 91 F HA -0.145 4.383 4.527 0.001 0.000 0.298 91 F C 2.271 177.933 175.800 -0.230 0.000 1.096 91 F CA 0.860 58.803 58.000 -0.095 0.000 1.275 91 F CB -0.671 38.303 39.000 -0.044 0.000 1.008 91 F HN -0.173 nan 8.300 nan 0.000 0.480 92 V N -0.176 119.654 119.914 -0.140 0.000 2.287 92 V HA -0.348 3.772 4.120 0.001 0.000 0.248 92 V C 2.288 178.092 176.094 -0.482 0.000 1.053 92 V CA 2.078 64.091 62.300 -0.478 0.000 1.027 92 V CB -0.833 30.745 31.823 -0.409 0.000 0.646 92 V HN 0.357 nan 8.190 nan 0.000 0.447 93 Q N -0.616 118.946 119.800 -0.397 0.000 2.084 93 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 93 Q C 2.302 178.222 176.000 -0.134 0.000 0.978 93 Q CA 1.568 57.211 55.803 -0.267 0.000 0.844 93 Q CB -0.263 28.327 28.738 -0.246 0.000 0.898 93 Q HN 0.557 nan 8.270 nan 0.000 0.426 94 L N -0.375 120.816 121.223 -0.052 0.000 2.083 94 L HA -0.226 4.115 4.340 0.001 0.000 0.209 94 L C 2.521 179.454 176.870 0.106 0.000 1.083 94 L CA 0.696 55.594 54.840 0.096 0.000 0.752 94 L CB -0.404 41.777 42.059 0.203 0.000 0.899 94 L HN 0.383 nan 8.230 nan 0.000 0.433 95 C N -0.120 119.159 119.300 -0.035 0.000 2.429 95 C HA -0.135 4.326 4.460 0.001 0.000 0.277 95 C C 2.633 177.629 174.990 0.009 0.000 1.262 95 C CA 0.615 59.604 59.018 -0.047 0.000 1.733 95 C CB -0.742 26.848 27.740 -0.250 0.000 2.010 95 C HN 0.521 nan 8.230 nan 0.000 0.483 96 E N 0.769 120.924 120.200 -0.074 0.000 2.031 96 E HA -0.181 4.170 4.350 0.001 0.000 0.193 96 E C 1.971 178.565 176.600 -0.008 0.000 0.994 96 E CA 1.274 57.693 56.400 0.032 0.000 0.800 96 E CB -0.234 29.470 29.700 0.006 0.000 0.752 96 E HN 0.631 nan 8.360 nan 0.000 0.447 97 I N 0.853 121.371 120.570 -0.088 0.000 2.208 97 I HA -0.253 3.918 4.170 0.001 0.000 0.245 97 I C 1.920 177.857 176.117 -0.300 0.000 1.097 97 I CA 1.135 62.301 61.300 -0.223 0.000 1.363 97 I CB -0.213 37.580 38.000 -0.345 0.000 1.051 97 I HN 0.190 nan 8.210 nan 0.000 0.413 98 H N 0.915 120.015 119.070 0.051 0.000 2.517 98 H HA 0.164 4.721 4.556 0.002 0.000 0.282 98 H C 0.016 175.386 175.328 0.070 0.000 1.023 98 H CA 0.149 56.236 56.048 0.065 0.000 1.169 98 H CB 0.028 29.837 29.762 0.079 0.000 1.454 98 H HN 0.365 nan 8.280 nan 0.000 0.556 99 E N 0.582 120.854 120.200 0.121 0.000 2.476 99 E HA -0.159 4.192 4.350 0.001 0.000 0.251 99 E C -0.543 176.130 176.600 0.121 0.000 1.130 99 E CA 0.056 56.520 56.400 0.108 0.000 0.736 99 E CB -1.083 28.666 29.700 0.082 0.000 1.298 99 E HN 0.271 nan 8.360 nan 0.000 0.400 100 I N 0.840 121.496 120.570 0.145 0.000 2.312 100 I HA 0.221 4.392 4.170 0.001 0.000 0.291 100 I C -1.893 174.315 176.117 0.151 0.000 1.031 100 I CA -2.631 58.740 61.300 0.119 0.000 1.293 100 I CB -0.093 37.959 38.000 0.087 0.000 1.403 100 I HN -0.186 nan 8.210 nan 0.000 0.484 101 P HA 0.151 nan 4.420 nan 0.000 0.268 101 P C -1.132 176.231 177.300 0.105 0.000 1.204 101 P CA 0.451 63.584 63.100 0.056 0.000 0.768 101 P CB 0.278 31.970 31.700 -0.013 0.000 0.842 102 Y N 0.196 120.495 120.300 -0.001 0.000 2.638 102 Y HA 0.758 5.308 4.550 0.001 0.000 0.335 102 Y C -1.868 174.085 175.900 0.089 0.000 1.155 102 Y CA -1.483 56.633 58.100 0.026 0.000 1.046 102 Y CB 0.770 39.215 38.460 -0.025 0.000 1.303 102 Y HN 0.068 nan 8.280 nan 0.000 0.460 103 V N 2.099 122.142 119.914 0.215 0.000 2.531 103 V HA 0.813 4.934 4.120 0.001 0.000 0.301 103 V C -0.360 175.866 176.094 0.220 0.000 1.034 103 V CA -0.635 61.767 62.300 0.169 0.000 0.865 103 V CB 1.405 33.449 31.823 0.369 0.000 0.995 103 V HN 1.123 nan 8.190 nan 0.000 0.424 104 A N 5.189 128.147 122.820 0.230 0.000 2.276 104 A HA 0.685 5.006 4.320 0.001 0.000 0.300 104 A C -0.445 177.155 177.584 0.027 0.000 1.235 104 A CA -0.279 51.851 52.037 0.156 0.000 0.867 104 A CB 0.400 19.540 19.000 0.234 0.000 1.137 104 A HN 0.934 nan 8.150 nan 0.000 0.527 105 L N 4.122 125.273 121.223 -0.120 0.000 2.302 105 L HA 0.265 4.606 4.340 0.001 0.000 0.285 105 L C -0.187 176.642 176.870 -0.068 0.000 1.090 105 L CA -0.528 54.206 54.840 -0.177 0.000 0.866 105 L CB 0.180 41.944 42.059 -0.492 0.000 1.244 105 L HN 0.536 nan 8.230 nan 0.000 0.435 106 K N 5.727 126.129 120.400 0.004 0.000 2.298 106 K HA 0.419 4.740 4.320 0.001 0.000 0.280 106 K C -0.800 175.802 176.600 0.002 0.000 1.032 106 K CA -0.233 56.058 56.287 0.007 0.000 0.958 106 K CB 1.569 34.075 32.500 0.010 0.000 0.978 106 K HN 0.591 nan 8.250 nan 0.000 0.472 107 L N 1.877 123.101 121.223 0.002 0.000 2.385 107 L HA 0.269 4.610 4.340 0.001 0.000 0.273 107 L C 0.437 177.281 176.870 -0.042 0.000 0.990 107 L CA -0.829 54.019 54.840 0.013 0.000 0.821 107 L CB 2.008 44.115 42.059 0.081 0.000 1.279 107 L HN 0.624 nan 8.230 nan 0.000 0.412 108 E N 1.945 122.109 120.200 -0.061 0.000 2.481 108 E HA -0.047 4.304 4.350 0.001 0.000 0.263 108 E C -0.524 176.033 176.600 -0.071 0.000 0.992 108 E CA -0.180 56.144 56.400 -0.126 0.000 0.938 108 E CB 0.392 30.052 29.700 -0.068 0.000 0.933 108 E HN 0.479 nan 8.360 nan 0.000 0.453 109 H N 2.326 121.395 119.070 -0.002 0.000 3.125 109 H HA 0.066 4.622 4.556 0.001 0.000 0.310 109 H C 1.265 176.587 175.328 -0.010 0.000 0.980 109 H CA 1.035 57.080 56.048 -0.006 0.000 1.422 109 H CB 0.507 30.254 29.762 -0.025 0.000 1.432 109 H HN 0.877 nan 8.280 nan 0.000 0.577 110 G N 2.104 110.978 108.800 0.123 0.000 2.217 110 G HA2 -0.262 3.699 3.960 0.001 0.000 0.246 110 G HA3 -0.262 3.699 3.960 0.001 0.000 0.246 110 G C 0.073 174.993 174.900 0.032 0.000 0.990 110 G CA -0.371 44.760 45.100 0.051 0.000 0.627 110 G HN 0.419 nan 8.290 nan 0.000 0.522 111 K N 1.568 121.997 120.400 0.048 0.000 2.174 111 K HA 0.409 4.730 4.320 0.001 0.000 0.275 111 K C 0.865 177.504 176.600 0.065 0.000 1.015 111 K CA -0.423 55.891 56.287 0.044 0.000 0.933 111 K CB 1.335 33.859 32.500 0.041 0.000 1.025 111 K HN 0.756 nan 8.250 nan 0.000 0.463 112 K N 0.983 121.416 120.400 0.054 0.000 2.219 112 K HA 0.186 4.507 4.320 0.001 0.000 0.258 112 K C -0.189 176.491 176.600 0.134 0.000 1.008 112 K CA -0.667 55.667 56.287 0.078 0.000 0.928 112 K CB 0.452 32.982 32.500 0.051 0.000 0.983 112 K HN 0.248 nan 8.250 nan 0.000 0.484 113 L N 2.823 124.173 121.223 0.212 0.000 2.261 113 L HA 0.191 4.532 4.340 0.001 0.000 0.289 113 L C -0.352 176.577 176.870 0.099 0.000 1.059 113 L CA 0.305 55.239 54.840 0.156 0.000 0.816 113 L CB 0.898 43.058 42.059 0.169 0.000 1.191 113 L HN 0.931 nan 8.230 nan 0.000 0.431 114 T N 0.689 115.281 114.554 0.064 0.000 2.874 114 T HA 0.248 4.599 4.350 0.001 0.000 0.281 114 T C 1.026 175.758 174.700 0.052 0.000 0.994 114 T CA -0.422 61.710 62.100 0.055 0.000 1.015 114 T CB 1.061 69.956 68.868 0.045 0.000 1.028 114 T HN 0.711 nan 8.240 nan 0.000 0.523 115 K N 0.371 120.809 120.400 0.064 0.000 2.057 115 K HA -0.182 4.139 4.320 0.001 0.000 0.207 115 K C 2.182 178.869 176.600 0.144 0.000 1.049 115 K CA 1.692 58.045 56.287 0.110 0.000 0.931 115 K CB -0.186 32.346 32.500 0.054 0.000 0.714 115 K HN 0.857 nan 8.250 nan 0.000 0.440 116 E N 0.546 120.789 120.200 0.072 0.000 2.058 116 E HA -0.280 4.071 4.350 0.001 0.000 0.194 116 E C 1.919 178.575 176.600 0.093 0.000 0.997 116 E CA 1.610 58.052 56.400 0.070 0.000 0.801 116 E CB 0.008 29.729 29.700 0.035 0.000 0.746 116 E HN 0.067 nan 8.360 nan 0.000 0.450 117 K N 0.640 121.082 120.400 0.070 0.000 2.026 117 K HA -0.174 4.147 4.320 0.001 0.000 0.208 117 K C 2.063 178.717 176.600 0.090 0.000 1.048 117 K CA 1.211 57.543 56.287 0.075 0.000 0.929 117 K CB -0.723 31.811 32.500 0.057 0.000 0.713 117 K HN 0.178 nan 8.250 nan 0.000 0.439 118 L N 0.005 121.213 121.223 -0.024 0.000 2.042 118 L HA -0.110 4.231 4.340 0.001 0.000 0.210 118 L C 1.703 178.389 176.870 -0.307 0.000 1.076 118 L CA 1.782 56.439 54.840 -0.303 0.000 0.749 118 L CB -0.678 41.032 42.059 -0.582 0.000 0.893 118 L HN 0.291 nan 8.230 nan 0.000 0.432 119 Y N 0.155 120.388 120.300 -0.112 0.000 2.632 119 Y HA -0.073 4.478 4.550 0.001 0.000 0.301 119 Y C 2.241 178.205 175.900 0.107 0.000 1.172 119 Y CA 0.643 58.802 58.100 0.098 0.000 1.328 119 Y CB -0.446 38.086 38.460 0.120 0.000 1.016 119 Y HN 0.381 nan 8.280 nan 0.000 0.529 120 E N -1.184 119.083 120.200 0.112 0.000 2.333 120 E HA -0.211 4.139 4.350 0.001 0.000 0.198 120 E C 0.440 176.897 176.600 -0.239 0.000 1.007 120 E CA 1.071 57.411 56.400 -0.101 0.000 0.845 120 E CB -0.149 29.393 29.700 -0.265 0.000 0.766 120 E HN 0.606 nan 8.360 nan 0.000 0.507 121 Y N 0.139 120.497 120.300 0.097 0.000 2.485 121 Y HA 0.132 4.683 4.550 0.001 0.000 0.260 121 Y C 0.391 176.513 175.900 0.370 0.000 1.173 121 Y CA -0.634 57.594 58.100 0.214 0.000 1.252 121 Y CB 0.301 38.769 38.460 0.012 0.000 1.123 121 Y HN -0.124 nan 8.280 nan 0.000 0.524 122 D N 0.770 121.423 120.400 0.422 0.000 2.414 122 D HA -0.013 4.628 4.640 0.001 0.000 0.242 122 D C 0.371 176.768 176.300 0.161 0.000 1.129 122 D CA 0.722 54.883 54.000 0.270 0.000 0.885 122 D CB 0.277 41.263 40.800 0.309 0.000 1.198 122 D HN 0.103 nan 8.370 nan 0.000 0.437 123 N N 2.392 121.133 118.700 0.068 0.000 2.740 123 N HA -0.211 4.529 4.740 0.001 0.000 0.248 123 N C -0.548 174.998 175.510 0.060 0.000 1.062 123 N CA 0.580 53.658 53.050 0.048 0.000 0.704 123 N CB -0.650 37.865 38.487 0.045 0.000 0.968 123 N HN 0.663 nan 8.380 nan 0.000 0.547 124 Q N -0.361 119.502 119.800 0.105 0.000 2.135 124 Q HA 0.207 4.548 4.340 0.001 0.000 0.231 124 Q C -0.099 175.799 176.000 -0.170 0.000 0.817 124 Q CA -0.392 55.420 55.803 0.014 0.000 1.073 124 Q CB 0.435 29.253 28.738 0.132 0.000 1.176 124 Q HN 0.241 nan 8.270 nan 0.000 0.478 125 N N -0.051 118.600 118.700 -0.082 0.000 2.741 125 N HA -0.184 4.557 4.740 0.001 0.000 0.251 125 N C -0.823 174.589 175.510 -0.163 0.000 1.112 125 N CA 0.873 53.854 53.050 -0.116 0.000 0.750 125 N CB -1.483 36.919 38.487 -0.142 0.000 1.119 125 N HN 0.236 nan 8.380 nan 0.000 0.561 126 F N 0.895 120.842 119.950 -0.006 0.000 2.506 126 F HA 0.087 4.615 4.527 0.001 0.000 0.351 126 F C 2.294 178.089 175.800 -0.008 0.000 1.136 126 F CA 0.934 58.932 58.000 -0.004 0.000 1.298 126 F CB 0.676 39.685 39.000 0.015 0.000 1.145 126 F HN 0.067 nan 8.300 nan 0.000 0.593 127 T N -1.448 113.227 114.554 0.201 0.000 3.003 127 T HA 0.533 4.884 4.350 0.001 0.000 0.261 127 T C 0.411 175.256 174.700 0.241 0.000 1.003 127 T CA 0.208 62.405 62.100 0.163 0.000 0.917 127 T CB -0.039 68.900 68.868 0.118 0.000 1.084 127 T HN 0.795 nan 8.240 nan 0.000 0.522 128 G N 0.575 109.510 108.800 0.225 0.000 2.646 128 G HA2 0.612 4.573 3.960 0.001 0.000 0.291 128 G HA3 0.612 4.573 3.960 0.001 0.000 0.291 128 G C -2.479 172.485 174.900 0.106 0.000 1.445 128 G CA -0.891 44.383 45.100 0.290 0.000 0.814 128 G HN 0.461 nan 8.290 nan 0.000 0.495 129 L N -0.018 121.294 121.223 0.149 0.000 2.455 129 L HA 0.802 5.142 4.340 0.001 0.000 0.264 129 L C -1.487 175.405 176.870 0.036 0.000 0.968 129 L CA -0.902 53.944 54.840 0.009 0.000 0.827 129 L CB 1.979 44.029 42.059 -0.014 0.000 1.317 129 L HN 0.487 nan 8.230 nan 0.000 0.407 130 L N 5.626 126.760 121.223 -0.148 0.000 2.333 130 L HA 0.773 5.114 4.340 0.001 0.000 0.280 130 L C -0.882 175.892 176.870 -0.159 0.000 1.004 130 L CA -0.770 53.868 54.840 -0.336 0.000 0.820 130 L CB 1.967 43.545 42.059 -0.802 0.000 1.247 130 L HN 0.444 nan 8.230 nan 0.000 0.416 131 V N 3.018 122.937 119.914 0.010 0.000 2.971 131 V HA 0.487 4.608 4.120 0.001 0.000 0.309 131 V C -1.247 175.032 176.094 0.308 0.000 1.130 131 V CA -0.604 61.770 62.300 0.123 0.000 0.964 131 V CB 2.793 34.660 31.823 0.072 0.000 1.029 131 V HN 0.828 nan 8.190 nan 0.000 0.427 132 N N 4.060 122.961 118.700 0.335 0.000 2.527 132 N HA 0.390 5.131 4.740 0.001 0.000 0.236 132 N C 0.650 176.366 175.510 0.343 0.000 0.999 132 N CA -0.460 52.775 53.050 0.309 0.000 0.935 132 N CB 1.778 40.441 38.487 0.293 0.000 1.132 132 N HN 0.411 nan 8.380 nan 0.000 0.511 133 V N 0.085 120.134 119.914 0.226 0.000 2.332 133 V HA -0.204 3.917 4.120 0.001 0.000 0.248 133 V C 0.738 176.944 176.094 0.187 0.000 1.055 133 V CA 1.627 64.080 62.300 0.255 0.000 1.038 133 V CB -0.281 31.596 31.823 0.091 0.000 0.651 133 V HN 0.711 nan 8.190 nan 0.000 0.450 134 D N 0.452 120.900 120.400 0.080 0.000 2.373 134 D HA 0.178 4.819 4.640 0.001 0.000 0.227 134 D C -0.167 176.173 176.300 0.066 0.000 1.091 134 D CA -0.529 53.479 54.000 0.014 0.000 0.840 134 D CB 1.268 42.063 40.800 -0.008 0.000 1.060 134 D HN 0.259 nan 8.370 nan 0.000 0.502 135 E N 2.695 122.938 120.200 0.072 0.000 1.791 135 E HA 0.089 4.440 4.350 0.001 0.000 0.263 135 E C 0.513 177.210 176.600 0.162 0.000 1.213 135 E CA 0.045 56.564 56.400 0.199 0.000 0.991 135 E CB -0.026 29.814 29.700 0.233 0.000 1.068 135 E HN 0.341 nan 8.360 nan 0.000 0.417 136 T N 1.379 116.047 114.554 0.191 0.000 2.849 136 T HA -0.223 4.128 4.350 0.001 0.000 0.270 136 T C 1.712 176.525 174.700 0.188 0.000 1.066 136 T CA 1.456 63.630 62.100 0.124 0.000 1.130 136 T CB -0.257 68.603 68.868 -0.014 0.000 0.864 136 T HN 0.537 nan 8.240 nan 0.000 0.481 137 S N 1.922 117.797 115.700 0.291 0.000 2.399 137 S HA -0.123 4.348 4.470 0.001 0.000 0.231 137 S C 2.058 176.667 174.600 0.015 0.000 1.022 137 S CA 1.449 59.717 58.200 0.114 0.000 0.983 137 S CB -0.796 62.377 63.200 -0.044 0.000 0.803 137 S HN 0.705 nan 8.310 nan 0.000 0.480 138 T N -3.248 111.326 114.554 0.033 0.000 3.040 138 T HA 0.676 5.027 4.350 0.001 0.000 0.266 138 T C 0.873 175.569 174.700 -0.007 0.000 1.005 138 T CA 0.426 62.526 62.100 -0.000 0.000 0.906 138 T CB 0.103 68.992 68.868 0.036 0.000 1.082 138 T HN 1.346 nan 8.240 nan 0.000 0.531 139 A N 0.360 123.180 122.820 0.001 0.000 2.869 139 A HA -0.052 4.269 4.320 0.001 0.000 0.280 139 A C 0.214 177.769 177.584 -0.048 0.000 1.458 139 A CA 0.582 52.610 52.037 -0.014 0.000 0.776 139 A CB -2.606 16.390 19.000 -0.006 0.000 1.028 139 A HN 0.687 nan 8.150 nan 0.000 0.547 140 V N 0.320 120.175 119.914 -0.099 0.000 2.407 140 V HA 0.567 4.688 4.120 0.001 0.000 0.278 140 V C 0.353 176.217 176.094 -0.384 0.000 1.037 140 V CA -0.190 61.976 62.300 -0.224 0.000 0.900 140 V CB 1.478 33.145 31.823 -0.260 0.000 0.983 140 V HN 0.667 nan 8.190 nan 0.000 0.459 141 L N 6.466 127.502 121.223 -0.311 0.000 2.289 141 L HA 0.574 4.914 4.340 0.001 0.000 0.285 141 L C -0.865 175.821 176.870 -0.308 0.000 1.049 141 L CA 0.109 54.803 54.840 -0.243 0.000 0.804 141 L CB 0.964 42.985 42.059 -0.064 0.000 1.195 141 L HN 0.515 nan 8.230 nan 0.000 0.428 142 Y N 1.880 122.233 120.300 0.088 0.000 2.419 142 Y HA 0.346 4.896 4.550 0.001 0.000 0.328 142 Y C 0.083 176.051 175.900 0.115 0.000 1.162 142 Y CA -0.856 57.298 58.100 0.090 0.000 1.174 142 Y CB 0.875 39.390 38.460 0.093 0.000 1.228 142 Y HN 0.519 nan 8.280 nan 0.000 0.473 143 D N 1.968 122.535 120.400 0.278 0.000 2.393 143 D HA 0.102 4.743 4.640 0.001 0.000 0.232 143 D C 0.014 176.449 176.300 0.225 0.000 1.192 143 D CA -0.140 53.981 54.000 0.203 0.000 0.882 143 D CB 0.381 41.269 40.800 0.146 0.000 1.038 143 D HN 0.681 nan 8.370 nan 0.000 0.499 148 G N 1.090 109.742 108.800 -0.247 0.000 2.418 148 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 148 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 148 G C 1.257 176.124 174.900 -0.056 0.000 1.158 148 G CA 1.682 46.672 45.100 -0.184 0.000 0.771 148 G HN 0.345 nan 8.290 nan 0.000 0.545 149 E N 0.149 120.373 120.200 0.039 0.000 2.106 149 E HA -0.103 4.248 4.350 0.001 0.000 0.192 149 E C 1.970 178.630 176.600 0.101 0.000 0.984 149 E CA 0.650 57.102 56.400 0.085 0.000 0.806 149 E CB -0.540 29.240 29.700 0.132 0.000 0.750 149 E HN 0.383 nan 8.360 nan 0.000 0.458 150 F N 0.043 119.953 119.950 -0.066 0.000 2.134 150 F HA -0.232 4.296 4.527 0.002 0.000 0.299 150 F C 2.160 177.825 175.800 -0.224 0.000 1.097 150 F CA 1.701 59.565 58.000 -0.227 0.000 1.264 150 F CB -0.562 38.157 39.000 -0.467 0.000 1.001 150 F HN 0.120 nan 8.300 nan 0.000 0.479 151 C N 1.020 120.182 119.300 -0.231 0.000 2.429 151 C HA -0.136 4.325 4.460 0.001 0.000 0.277 151 C C 2.699 177.576 174.990 -0.189 0.000 1.262 151 C CA 1.237 60.087 59.018 -0.280 0.000 1.733 151 C CB -1.089 26.480 27.740 -0.286 0.000 2.010 151 C HN 0.460 nan 8.230 nan 0.000 0.483 152 K N 1.024 121.359 120.400 -0.109 0.000 2.026 152 K HA -0.199 4.122 4.320 0.001 0.000 0.208 152 K C 2.179 178.736 176.600 -0.070 0.000 1.048 152 K CA 1.339 57.597 56.287 -0.049 0.000 0.929 152 K CB -0.275 32.222 32.500 -0.005 0.000 0.713 152 K HN 0.467 nan 8.250 nan 0.000 0.439 153 K N 0.986 121.329 120.400 -0.095 0.000 2.113 153 K HA -0.155 4.165 4.320 0.001 0.000 0.208 153 K C 1.213 177.726 176.600 -0.145 0.000 1.047 153 K CA 1.450 57.683 56.287 -0.090 0.000 0.928 153 K CB 0.042 32.508 32.500 -0.056 0.000 0.716 153 K HN 0.138 nan 8.250 nan 0.000 0.446 154 N N 1.081 119.624 118.700 -0.262 0.000 2.270 154 N HA -0.046 4.694 4.740 0.001 0.000 0.198 154 N C -0.340 175.099 175.510 -0.119 0.000 1.117 154 N CA 0.000 52.905 53.050 -0.242 0.000 0.845 154 N CB -0.057 38.153 38.487 -0.462 0.000 0.980 154 N HN 0.240 nan 8.380 nan 0.000 0.486 158 F N 8.163 127.934 119.950 -0.298 0.000 2.332 158 F HA 0.708 5.236 4.527 0.001 0.000 0.368 158 F C -1.460 174.204 175.800 -0.227 0.000 1.110 158 F CA -1.433 56.474 58.000 -0.155 0.000 1.087 158 F CB 0.804 39.741 39.000 -0.104 0.000 1.235 158 F HN 0.159 nan 8.300 nan 0.000 0.470 159 V N 5.873 125.832 119.914 0.075 0.000 2.394 159 V HA 0.307 4.428 4.120 0.001 0.000 0.282 159 V C -0.344 175.688 176.094 -0.102 0.000 1.031 159 V CA -0.585 61.658 62.300 -0.095 0.000 0.881 159 V CB 1.116 32.951 31.823 0.019 0.000 0.982 159 V HN 0.849 nan 8.190 nan 0.000 0.451 160 C N 3.969 123.153 119.300 -0.194 0.000 2.281 160 C HA 0.384 4.845 4.460 0.001 0.000 0.323 160 C C 0.136 175.097 174.990 -0.048 0.000 1.270 160 C CA -0.816 58.130 59.018 -0.119 0.000 1.559 160 C CB 0.662 28.256 27.740 -0.242 0.000 2.239 160 C HN 0.900 nan 8.230 nan 0.000 0.488 161 D N 2.199 122.664 120.400 0.108 0.000 2.352 161 D HA 0.143 4.784 4.640 0.001 0.000 0.245 161 D C 0.029 176.283 176.300 -0.077 0.000 1.224 161 D CA -0.116 53.917 54.000 0.055 0.000 0.879 161 D CB 0.501 41.388 40.800 0.144 0.000 1.057 161 D HN 0.604 nan 8.370 nan 0.000 0.491 162 C N 4.514 123.700 119.300 -0.191 0.000 2.469 162 C HA 0.172 4.633 4.460 0.001 0.000 0.298 162 C C 2.134 177.054 174.990 -0.117 0.000 1.436 162 C CA -0.576 58.309 59.018 -0.221 0.000 1.783 162 C CB -1.081 26.398 27.740 -0.434 0.000 2.726 162 C HN 0.596 nan 8.230 nan 0.000 0.541 163 V N 1.921 121.758 119.914 -0.128 0.000 2.332 163 V HA -0.170 3.950 4.120 0.001 0.000 0.248 163 V C 2.394 178.438 176.094 -0.084 0.000 1.055 163 V CA 2.883 65.111 62.300 -0.121 0.000 1.038 163 V CB -0.317 31.386 31.823 -0.200 0.000 0.651 163 V HN 0.792 nan 8.190 nan 0.000 0.450 164 S N -0.647 114.990 115.700 -0.104 0.000 2.517 164 S HA 0.287 4.757 4.470 0.001 0.000 0.214 164 S C 1.752 176.336 174.600 -0.027 0.000 0.991 164 S CA 0.566 58.724 58.200 -0.070 0.000 0.906 164 S CB 0.454 63.595 63.200 -0.099 0.000 0.789 164 S HN 0.480 nan 8.310 nan 0.000 0.513 165 A N 1.337 124.144 122.820 -0.022 0.000 1.943 165 A HA 0.386 4.707 4.320 0.001 0.000 0.213 165 A C 0.578 178.180 177.584 0.031 0.000 1.181 165 A CA -0.129 51.905 52.037 -0.006 0.000 0.653 165 A CB -0.630 18.349 19.000 -0.035 0.000 0.833 165 A HN 0.534 nan 8.150 nan 0.000 0.451 166 F N 1.040 120.915 119.950 -0.125 0.000 2.571 166 F HA 0.284 4.811 4.527 0.001 0.000 0.384 166 F C 0.771 176.556 175.800 -0.025 0.000 1.058 166 F CA 0.254 58.207 58.000 -0.078 0.000 1.200 166 F CB -0.105 38.840 39.000 -0.092 0.000 1.077 166 F HN 0.258 nan 8.300 nan 0.000 0.558 167 L N 3.155 124.026 121.223 -0.587 0.000 5.081 167 L HA -0.367 3.974 4.340 0.001 0.000 0.423 167 L C 1.257 177.989 176.870 -0.231 0.000 1.019 167 L CA 0.809 55.330 54.840 -0.533 0.000 1.223 167 L CB -2.033 39.601 42.059 -0.708 0.000 1.940 167 L HN 0.743 nan 8.230 nan 0.000 0.675 168 A N -1.722 121.026 122.820 -0.120 0.000 1.963 168 A HA 0.205 4.526 4.320 0.001 0.000 0.207 168 A C 0.694 178.274 177.584 -0.008 0.000 1.243 168 A CA 0.855 52.864 52.037 -0.046 0.000 0.728 168 A CB 0.239 19.231 19.000 -0.013 0.000 0.895 168 A HN 0.350 nan 8.150 nan 0.000 0.467 169 D N 0.037 120.448 120.400 0.018 0.000 2.340 169 D HA 0.451 5.092 4.640 0.001 0.000 0.240 169 D C -2.912 173.448 176.300 0.101 0.000 1.001 169 D CA -1.426 52.609 54.000 0.058 0.000 0.888 169 D CB 1.150 41.993 40.800 0.073 0.000 1.310 169 D HN -0.069 nan 8.370 nan 0.000 0.474 170 P HA 0.122 nan 4.420 nan 0.000 0.264 170 P C -0.859 176.589 177.300 0.248 0.000 1.193 170 P CA 0.159 63.338 63.100 0.133 0.000 0.763 170 P CB 0.136 31.892 31.700 0.093 0.000 0.810 171 F N 3.033 123.027 119.950 0.074 0.000 2.651 171 F HA 0.456 4.984 4.527 0.002 0.000 0.329 171 F C -1.237 174.621 175.800 0.096 0.000 1.186 171 F CA -0.575 57.482 58.000 0.095 0.000 1.046 171 F CB 1.349 40.423 39.000 0.125 0.000 1.296 171 F HN 0.177 nan 8.300 nan 0.000 0.497 175 E N 0.427 120.578 120.200 -0.082 0.000 2.107 175 E HA -0.006 4.345 4.350 0.001 0.000 0.191 175 E C 1.819 178.404 176.600 -0.025 0.000 0.982 175 E CA 1.406 57.779 56.400 -0.046 0.000 0.809 175 E CB -0.379 29.296 29.700 -0.042 0.000 0.756 175 E HN 0.674 nan 8.360 nan 0.000 0.459 176 C N -0.709 118.555 119.300 -0.061 0.000 2.594 176 C HA 0.500 4.961 4.460 0.001 0.000 0.265 176 C C 1.734 176.821 174.990 0.163 0.000 1.351 176 C CA 0.277 59.329 59.018 0.056 0.000 1.744 176 C CB -0.698 27.082 27.740 0.065 0.000 1.890 176 C HN 0.450 nan 8.230 nan 0.000 0.551 177 G N 0.768 109.605 108.800 0.061 0.000 2.147 177 G HA2 0.087 4.048 3.960 0.001 0.000 0.244 177 G HA3 0.087 4.048 3.960 0.001 0.000 0.244 177 G C 0.242 175.217 174.900 0.124 0.000 1.005 177 G CA 0.377 45.536 45.100 0.098 0.000 0.713 177 G HN 1.609 nan 8.290 nan 0.000 0.515 178 A N -0.121 122.647 122.820 -0.087 0.000 2.520 178 A HA 0.509 4.830 4.320 0.001 0.000 0.245 178 A C 1.216 178.629 177.584 -0.285 0.000 1.072 178 A CA 0.807 52.581 52.037 -0.439 0.000 0.761 178 A CB 0.327 19.024 19.000 -0.506 0.000 1.004 178 A HN 0.256 nan 8.150 nan 0.000 0.499 179 D N 0.821 120.983 120.400 -0.396 0.000 2.271 179 D HA 0.136 4.777 4.640 0.001 0.000 0.206 179 D C 0.490 176.568 176.300 -0.368 0.000 0.967 179 D CA 1.187 54.913 54.000 -0.457 0.000 0.867 179 D CB 0.319 40.517 40.800 -1.004 0.000 0.960 179 D HN 0.293 nan 8.370 nan 0.000 0.509 183 T N 2.305 116.724 114.554 -0.225 0.000 2.812 183 T HA 0.854 5.205 4.350 0.001 0.000 0.294 183 T C -1.002 173.637 174.700 -0.102 0.000 1.159 183 T CA -0.355 61.641 62.100 -0.173 0.000 1.008 183 T CB 2.152 70.884 68.868 -0.226 0.000 1.289 183 T HN 0.898 nan 8.240 nan 0.000 0.514 184 G N 0.304 109.076 108.800 -0.045 0.000 2.519 184 G HA2 0.486 4.447 3.960 0.001 0.000 0.307 184 G HA3 0.486 4.447 3.960 0.001 0.000 0.307 184 G C 0.987 175.905 174.900 0.031 0.000 1.266 184 G CA 0.120 45.209 45.100 -0.018 0.000 0.970 184 G HN 0.877 nan 8.290 nan 0.000 0.481 185 S N -0.085 115.641 115.700 0.044 0.000 2.423 185 S HA -0.092 4.379 4.470 0.001 0.000 0.231 185 S C 1.256 175.879 174.600 0.039 0.000 1.014 185 S CA 1.180 59.418 58.200 0.063 0.000 0.965 185 S CB -0.298 62.943 63.200 0.068 0.000 0.785 185 S HN 0.818 nan 8.310 nan 0.000 0.495 189 L N 1.691 122.935 121.223 0.035 0.000 2.191 189 L HA 0.118 4.459 4.340 0.001 0.000 0.212 189 L C 1.778 178.659 176.870 0.019 0.000 1.103 189 L CA 1.480 56.350 54.840 0.049 0.000 0.769 189 L CB -0.364 41.768 42.059 0.123 0.000 0.908 189 L HN 0.615 nan 8.230 nan 0.000 0.438 190 A N -1.726 121.099 122.820 0.009 0.000 2.822 190 A HA -0.226 4.095 4.320 0.001 0.000 0.287 190 A C 0.476 178.062 177.584 0.002 0.000 1.479 190 A CA 0.752 52.786 52.037 -0.004 0.000 0.779 190 A CB -2.495 16.494 19.000 -0.018 0.000 1.022 190 A HN 0.425 nan 8.150 nan 0.000 0.532 191 C N -1.111 118.197 119.300 0.013 0.000 2.423 191 C HA 0.730 5.191 4.460 0.001 0.000 0.378 191 C C -1.941 173.053 174.990 0.006 0.000 1.244 191 C CA -1.237 57.789 59.018 0.014 0.000 1.978 191 C CB 1.126 28.883 27.740 0.029 0.000 2.252 191 C HN 0.565 nan 8.230 nan 0.000 0.526 192 P HA 0.189 nan 4.420 nan 0.000 0.271 192 P C -2.498 174.802 177.300 0.000 0.000 1.218 192 P CA -0.589 62.507 63.100 -0.007 0.000 0.780 192 P CB -0.135 31.558 31.700 -0.013 0.000 0.901 193 P HA 0.109 nan 4.420 nan 0.000 0.271 193 P C 0.604 177.910 177.300 0.010 0.000 1.218 193 P CA 0.547 63.646 63.100 -0.001 0.000 0.780 193 P CB 0.484 32.176 31.700 -0.014 0.000 0.901 194 G N 1.216 110.032 108.800 0.027 0.000 2.613 194 G HA2 -0.065 3.896 3.960 0.001 0.000 0.199 194 G HA3 -0.065 3.896 3.960 0.001 0.000 0.199 194 G C -0.283 174.660 174.900 0.071 0.000 0.991 194 G CA -0.385 44.740 45.100 0.042 0.000 0.756 194 G HN 0.423 nan 8.290 nan 0.000 0.515 195 I N 2.130 122.746 120.570 0.076 0.000 2.603 195 I HA 0.709 4.879 4.170 0.001 0.000 0.300 195 I C 0.295 176.466 176.117 0.089 0.000 1.017 195 I CA -0.672 60.694 61.300 0.109 0.000 1.098 195 I CB 1.762 39.846 38.000 0.140 0.000 1.279 195 I HN 0.332 nan 8.210 nan 0.000 0.437 196 S N 4.367 120.119 115.700 0.087 0.000 2.632 196 S HA 0.880 5.351 4.470 0.001 0.000 0.289 196 S C -0.947 173.637 174.600 -0.026 0.000 1.115 196 S CA -0.701 57.513 58.200 0.023 0.000 0.889 196 S CB 2.422 65.621 63.200 -0.002 0.000 1.116 196 S HN 0.248 nan 8.310 nan 0.000 0.486 197 V N 1.267 121.104 119.914 -0.129 0.000 2.709 197 V HA 0.553 4.674 4.120 0.001 0.000 0.308 197 V C -0.929 174.992 176.094 -0.288 0.000 1.062 197 V CA -0.639 61.476 62.300 -0.309 0.000 0.901 197 V CB 1.470 33.063 31.823 -0.383 0.000 1.003 197 V HN 0.910 nan 8.190 nan 0.000 0.425 198 I N 4.071 124.455 120.570 -0.310 0.000 2.389 198 I HA 0.501 4.672 4.170 0.001 0.000 0.288 198 I C -0.650 175.314 176.117 -0.254 0.000 0.999 198 I CA -0.810 60.351 61.300 -0.232 0.000 1.129 198 I CB 2.033 39.938 38.000 -0.158 0.000 1.288 198 I HN 0.293 nan 8.210 nan 0.000 0.444 199 V N 7.474 127.255 119.914 -0.222 0.000 2.394 199 V HA 0.449 4.570 4.120 0.001 0.000 0.282 199 V C -0.062 175.956 176.094 -0.127 0.000 1.031 199 V CA -0.513 61.679 62.300 -0.180 0.000 0.881 199 V CB 1.658 33.379 31.823 -0.171 0.000 0.982 199 V HN 0.471 nan 8.190 nan 0.000 0.451 200 L N 4.411 125.573 121.223 -0.101 0.000 2.325 200 L HA 0.734 5.075 4.340 0.001 0.000 0.281 200 L C 0.611 177.444 176.870 -0.061 0.000 1.004 200 L CA -0.528 54.268 54.840 -0.073 0.000 0.823 200 L CB 1.699 43.730 42.059 -0.047 0.000 1.236 200 L HN 0.751 nan 8.230 nan 0.000 0.415 201 A N 4.810 127.589 122.820 -0.070 0.000 2.429 201 A HA 0.314 4.635 4.320 0.001 0.000 0.242 201 A C -1.596 175.974 177.584 -0.024 0.000 1.088 201 A CA -0.792 51.213 52.037 -0.054 0.000 0.784 201 A CB -0.195 18.759 19.000 -0.077 0.000 1.038 201 A HN 0.634 nan 8.150 nan 0.000 0.501 202 P HA -0.176 nan 4.420 nan 0.000 0.217 202 P C 1.357 178.674 177.300 0.027 0.000 1.151 202 P CA 1.646 64.747 63.100 0.002 0.000 0.849 202 P CB 0.012 31.712 31.700 0.000 0.000 0.787 203 R N -1.089 119.436 120.500 0.041 0.000 2.120 203 R HA -0.035 4.306 4.340 0.001 0.000 0.234 203 R C 2.514 178.941 176.300 0.212 0.000 1.123 203 R CA 1.493 57.659 56.100 0.109 0.000 0.975 203 R CB -1.200 29.169 30.300 0.116 0.000 0.866 203 R HN 0.251 nan 8.270 nan 0.000 0.446 204 G N 0.201 109.093 108.800 0.154 0.000 2.402 204 G HA2 -0.194 3.766 3.960 0.001 0.000 0.216 204 G HA3 -0.194 3.766 3.960 0.001 0.000 0.216 204 G C 1.436 176.401 174.900 0.108 0.000 1.162 204 G CA 0.608 45.840 45.100 0.220 0.000 0.777 204 G HN 0.112 nan 8.290 nan 0.000 0.539 205 V N 0.938 120.877 119.914 0.043 0.000 2.287 205 V HA -0.233 3.888 4.120 0.001 0.000 0.248 205 V C 2.702 178.801 176.094 0.009 0.000 1.053 205 V CA 2.414 64.720 62.300 0.011 0.000 1.027 205 V CB -0.657 31.164 31.823 -0.003 0.000 0.646 205 V HN 0.478 nan 8.190 nan 0.000 0.447 206 E N -0.230 119.984 120.200 0.022 0.000 2.058 206 E HA -0.296 4.055 4.350 0.001 0.000 0.194 206 E C 2.392 178.982 176.600 -0.016 0.000 0.997 206 E CA 1.567 57.972 56.400 0.009 0.000 0.801 206 E CB -0.237 29.476 29.700 0.023 0.000 0.746 206 E HN 0.341 nan 8.360 nan 0.000 0.450 207 R N 0.923 121.412 120.500 -0.019 0.000 2.083 207 R HA -0.134 4.207 4.340 0.001 0.000 0.237 207 R C 2.120 178.341 176.300 -0.132 0.000 1.137 207 R CA 1.291 57.310 56.100 -0.135 0.000 0.951 207 R CB -0.815 29.296 30.300 -0.315 0.000 0.851 207 R HN 0.044 nan 8.270 nan 0.000 0.434 208 V N 1.112 120.976 119.914 -0.084 0.000 2.343 208 V HA -0.223 3.898 4.120 0.001 0.000 0.247 208 V C 2.040 178.102 176.094 -0.054 0.000 1.051 208 V CA 2.259 64.515 62.300 -0.074 0.000 1.036 208 V CB -0.517 31.277 31.823 -0.048 0.000 0.654 208 V HN 0.445 nan 8.190 nan 0.000 0.451 209 E N -0.299 119.877 120.200 -0.040 0.000 2.204 209 E HA -0.171 4.180 4.350 0.001 0.000 0.195 209 E C 2.148 178.729 176.600 -0.032 0.000 0.990 209 E CA 1.198 57.580 56.400 -0.030 0.000 0.821 209 E CB -0.067 29.620 29.700 -0.021 0.000 0.750 209 E HN 0.408 nan 8.360 nan 0.000 0.477 210 K N 0.533 120.907 120.400 -0.044 0.000 2.404 210 K HA 0.069 4.390 4.320 0.001 0.000 0.194 210 K C 0.636 177.207 176.600 -0.047 0.000 1.023 210 K CA 0.339 56.600 56.287 -0.043 0.000 1.094 210 K CB 0.365 32.834 32.500 -0.051 0.000 0.841 210 K HN 0.267 nan 8.250 nan 0.000 0.523 211 S N 1.543 117.211 115.700 -0.054 0.000 2.576 211 S HA 0.325 4.796 4.470 0.001 0.000 0.276 211 S C -0.148 174.437 174.600 -0.024 0.000 1.339 211 S CA -0.518 57.652 58.200 -0.051 0.000 1.039 211 S CB 0.570 63.732 63.200 -0.063 0.000 0.902 211 S HN 0.034 nan 8.310 nan 0.000 0.516 212 K N 2.642 123.034 120.400 -0.014 0.000 2.527 212 K HA 0.445 4.766 4.320 0.001 0.000 0.240 212 K C -1.186 175.421 176.600 0.011 0.000 0.989 212 K CA -0.474 55.815 56.287 0.002 0.000 0.985 212 K CB 1.299 33.803 32.500 0.005 0.000 1.221 212 K HN 0.561 nan 8.250 nan 0.000 0.458 213 V N 2.124 122.048 119.914 0.017 0.000 2.667 213 V HA 0.462 4.583 4.120 0.001 0.000 0.308 213 V C 0.496 176.619 176.094 0.049 0.000 1.048 213 V CA -1.102 61.217 62.300 0.031 0.000 0.928 213 V CB 2.042 33.882 31.823 0.029 0.000 1.004 213 V HN 0.482 nan 8.190 nan 0.000 0.444 214 R N 1.964 122.502 120.500 0.064 0.000 2.825 214 R HA 0.576 4.917 4.340 0.001 0.000 0.261 214 R C -0.179 176.173 176.300 0.088 0.000 1.341 214 R CA 0.045 56.187 56.100 0.069 0.000 1.353 214 R CB 0.885 31.224 30.300 0.065 0.000 1.191 214 R HN 0.909 nan 8.270 nan 0.000 0.590 218 F N 1.686 121.754 119.950 0.196 0.000 2.668 218 F HA 0.288 4.816 4.527 0.001 0.000 0.297 218 F C 0.403 176.225 175.800 0.037 0.000 1.124 218 F CA -0.502 57.556 58.000 0.097 0.000 1.353 218 F CB -0.165 38.897 39.000 0.102 0.000 0.992 218 F HN -0.037 nan 8.300 nan 0.000 0.524 219 D N 1.327 121.837 120.400 0.183 0.000 2.359 219 D HA 0.075 4.716 4.640 0.001 0.000 0.250 219 D C 1.177 177.508 176.300 0.052 0.000 1.264 219 D CA 0.269 54.330 54.000 0.101 0.000 0.911 219 D CB 0.595 41.445 40.800 0.084 0.000 1.056 219 D HN 0.246 nan 8.370 nan 0.000 0.499 220 L N 3.355 124.598 121.223 0.034 0.000 2.313 220 L HA -0.059 4.282 4.340 0.001 0.000 0.214 220 L C 2.285 179.144 176.870 -0.018 0.000 1.119 220 L CA 0.490 55.330 54.840 -0.000 0.000 0.809 220 L CB -0.054 41.994 42.059 -0.017 0.000 0.933 220 L HN 0.317 nan 8.230 nan 0.000 0.449 221 K N 0.079 120.471 120.400 -0.013 0.000 2.026 221 K HA -0.225 4.096 4.320 0.001 0.000 0.208 221 K C 1.717 178.301 176.600 -0.027 0.000 1.048 221 K CA 1.747 58.023 56.287 -0.019 0.000 0.929 221 K CB -0.160 32.332 32.500 -0.013 0.000 0.713 221 K HN 0.136 nan 8.250 nan 0.000 0.439 222 D N 0.546 120.929 120.400 -0.028 0.000 2.097 222 D HA -0.109 4.532 4.640 0.001 0.000 0.195 222 D C 1.775 178.025 176.300 -0.084 0.000 0.989 222 D CA 1.394 55.360 54.000 -0.057 0.000 0.827 222 D CB -0.051 40.713 40.800 -0.061 0.000 0.966 222 D HN 0.178 nan 8.370 nan 0.000 0.456 223 A N 0.284 123.060 122.820 -0.074 0.000 1.883 223 A HA -0.143 4.178 4.320 0.001 0.000 0.217 223 A C 2.529 180.084 177.584 -0.048 0.000 1.186 223 A CA 1.308 53.302 52.037 -0.072 0.000 0.624 223 A CB -0.939 18.030 19.000 -0.052 0.000 0.822 223 A HN 0.360 nan 8.150 nan 0.000 0.444 224 L N -0.541 120.658 121.223 -0.041 0.000 2.017 224 L HA -0.210 4.131 4.340 0.001 0.000 0.208 224 L C 2.853 179.705 176.870 -0.030 0.000 1.073 224 L CA 1.929 56.749 54.840 -0.033 0.000 0.745 224 L CB -0.499 41.541 42.059 -0.032 0.000 0.894 224 L HN 0.452 nan 8.230 nan 0.000 0.432 225 K N -0.003 120.377 120.400 -0.034 0.000 2.057 225 K HA -0.150 4.171 4.320 0.001 0.000 0.207 225 K C 1.767 178.347 176.600 -0.032 0.000 1.049 225 K CA 1.633 57.901 56.287 -0.031 0.000 0.931 225 K CB -0.551 31.930 32.500 -0.033 0.000 0.714 225 K HN 0.470 nan 8.250 nan 0.000 0.440 226 N N 0.154 118.827 118.700 -0.044 0.000 2.188 226 N HA -0.147 4.594 4.740 0.001 0.000 0.184 226 N C 2.007 177.510 175.510 -0.013 0.000 1.018 226 N CA 1.575 54.602 53.050 -0.038 0.000 0.858 226 N CB -0.270 38.176 38.487 -0.068 0.000 0.989 226 N HN 0.390 nan 8.380 nan 0.000 0.426 227 Q N 1.813 121.610 119.800 -0.004 0.000 2.364 227 Q HA -0.056 4.285 4.340 0.001 0.000 0.207 227 Q C 1.276 177.277 176.000 0.002 0.000 0.970 227 Q CA 1.067 56.880 55.803 0.018 0.000 0.888 227 Q CB -0.072 28.689 28.738 0.039 0.000 0.951 227 Q HN 0.360 nan 8.270 nan 0.000 0.469 228 E N 0.129 120.324 120.200 -0.009 0.000 2.171 228 E HA -0.223 4.128 4.350 0.001 0.000 0.197 228 E C 1.208 177.798 176.600 -0.016 0.000 0.997 228 E CA 1.439 57.831 56.400 -0.014 0.000 0.810 228 E CB -0.117 29.573 29.700 -0.017 0.000 0.738 228 E HN 0.494 nan 8.360 nan 0.000 0.467 229 R N -0.585 119.906 120.500 -0.014 0.000 2.507 229 R HA 0.243 4.584 4.340 0.001 0.000 0.298 229 R C 0.703 176.993 176.300 -0.017 0.000 0.999 229 R CA 0.505 56.596 56.100 -0.016 0.000 1.082 229 R CB 0.233 30.525 30.300 -0.013 0.000 1.246 229 R HN 0.075 nan 8.270 nan 0.000 0.553 230 G N 0.937 109.726 108.800 -0.019 0.000 2.221 230 G HA2 -0.243 3.718 3.960 0.001 0.000 0.265 230 G HA3 -0.243 3.718 3.960 0.001 0.000 0.265 230 G C -0.446 174.452 174.900 -0.005 0.000 1.041 230 G CA 0.219 45.294 45.100 -0.041 0.000 0.807 230 G HN 0.428 nan 8.290 nan 0.000 0.502 231 Q N -0.760 119.064 119.800 0.040 0.000 2.552 231 Q HA 0.786 5.127 4.340 0.001 0.000 0.289 231 Q C 0.363 176.410 176.000 0.078 0.000 1.097 231 Q CA 0.144 56.009 55.803 0.104 0.000 0.812 231 Q CB 1.947 30.728 28.738 0.071 0.000 1.460 231 Q HN 0.692 nan 8.270 nan 0.000 0.452 232 T N -3.291 111.321 114.554 0.095 0.000 2.924 232 T HA 0.486 4.836 4.350 0.001 0.000 0.291 232 T C -2.123 172.500 174.700 -0.128 0.000 1.045 232 T CA -1.816 60.282 62.100 -0.003 0.000 1.015 232 T CB 1.732 70.621 68.868 0.036 0.000 1.103 232 T HN 0.154 nan 8.240 nan 0.000 0.496 233 P HA 0.111 nan 4.420 nan 0.000 0.217 233 P C -0.191 176.608 177.300 -0.835 0.000 1.150 233 P CA 0.945 63.596 63.100 -0.748 0.000 0.832 233 P CB -0.052 30.881 31.700 -1.278 0.000 0.787 234 F N -2.058 117.910 119.950 0.030 0.000 2.712 234 F HA 0.381 4.909 4.527 0.001 0.000 0.367 234 F C 0.819 176.649 175.800 0.050 0.000 1.132 234 F CA -1.307 56.733 58.000 0.065 0.000 1.066 234 F CB -0.905 38.131 39.000 0.059 0.000 1.416 234 F HN -0.564 nan 8.300 nan 0.000 0.515 235 T N 3.843 118.526 114.554 0.216 0.000 2.817 235 T HA 0.256 4.607 4.350 0.001 0.000 0.295 235 T C -2.231 172.349 174.700 -0.200 0.000 0.958 235 T CA -0.598 61.404 62.100 -0.164 0.000 1.157 235 T CB 0.052 68.860 68.868 -0.099 0.000 0.898 235 T HN 0.219 nan 8.240 nan 0.000 0.536 236 P HA 0.472 nan 4.420 nan 0.000 0.287 236 P C -1.045 176.139 177.300 -0.195 0.000 1.296 236 P CA -0.961 62.035 63.100 -0.173 0.000 0.811 236 P CB 0.871 32.516 31.700 -0.093 0.000 1.211 237 A N 0.998 123.784 122.820 -0.058 0.000 2.981 237 A HA 0.214 4.535 4.320 0.001 0.000 0.280 237 A C 1.472 179.026 177.584 -0.051 0.000 1.743 237 A CA -0.290 51.718 52.037 -0.048 0.000 1.430 237 A CB -1.558 17.450 19.000 0.012 0.000 1.085 237 A HN 0.280 nan 8.150 nan 0.000 0.597 238 V N 2.433 122.252 119.914 -0.158 0.000 2.282 238 V HA -0.287 3.834 4.120 0.001 0.000 0.249 238 V C 2.809 178.903 176.094 -0.001 0.000 1.057 238 V CA 2.644 64.850 62.300 -0.158 0.000 1.032 238 V CB -1.147 30.427 31.823 -0.416 0.000 0.645 238 V HN 0.791 nan 8.190 nan 0.000 0.447 239 G N -0.192 108.593 108.800 -0.026 0.000 2.421 239 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 239 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 239 G C 1.552 176.466 174.900 0.023 0.000 1.171 239 G CA 1.075 46.178 45.100 0.006 0.000 0.775 239 G HN 0.509 nan 8.290 nan 0.000 0.543 240 I N 0.330 120.911 120.570 0.017 0.000 2.286 240 I HA -0.120 4.051 4.170 0.001 0.000 0.248 240 I C 2.622 178.759 176.117 0.034 0.000 1.115 240 I CA 0.618 61.934 61.300 0.026 0.000 1.392 240 I CB -0.209 37.809 38.000 0.029 0.000 1.065 240 I HN 0.119 nan 8.210 nan 0.000 0.418 241 L N 0.122 121.373 121.223 0.046 0.000 2.141 241 L HA -0.175 4.166 4.340 0.001 0.000 0.209 241 L C 2.439 179.312 176.870 0.004 0.000 1.094 241 L CA 1.073 55.917 54.840 0.006 0.000 0.763 241 L CB -0.347 41.737 42.059 0.042 0.000 0.908 241 L HN 0.258 nan 8.230 nan 0.000 0.437 242 L N -1.108 120.159 121.223 0.073 0.000 2.109 242 L HA -0.181 4.160 4.340 0.001 0.000 0.207 242 L C 2.609 179.495 176.870 0.026 0.000 1.086 242 L CA 1.056 55.931 54.840 0.059 0.000 0.760 242 L CB -0.432 41.682 42.059 0.091 0.000 0.910 242 L HN 0.301 nan 8.230 nan 0.000 0.437 243 Q N 0.083 119.897 119.800 0.024 0.000 2.084 243 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 243 Q C 2.335 178.342 176.000 0.011 0.000 0.978 243 Q CA 1.456 57.268 55.803 0.015 0.000 0.844 243 Q CB -0.112 28.636 28.738 0.015 0.000 0.898 243 Q HN 0.511 nan 8.270 nan 0.000 0.426 244 I N 1.190 121.768 120.570 0.013 0.000 2.208 244 I HA -0.324 3.847 4.170 0.001 0.000 0.245 244 I C 2.421 178.536 176.117 -0.004 0.000 1.097 244 I CA 0.941 62.255 61.300 0.022 0.000 1.363 244 I CB -0.455 37.567 38.000 0.036 0.000 1.051 244 I HN 0.366 nan 8.210 nan 0.000 0.413 245 N N 0.815 119.500 118.700 -0.025 0.000 2.069 245 N HA -0.283 4.458 4.740 0.001 0.000 0.191 245 N C 1.904 177.392 175.510 -0.035 0.000 1.031 245 N CA 1.916 54.953 53.050 -0.021 0.000 0.852 245 N CB 0.019 38.494 38.487 -0.021 0.000 1.018 245 N HN 0.291 nan 8.380 nan 0.000 0.423 246 E N 1.094 121.283 120.200 -0.019 0.000 2.058 246 E HA -0.196 4.155 4.350 0.001 0.000 0.194 246 E C 2.069 178.643 176.600 -0.044 0.000 0.997 246 E CA 1.232 57.620 56.400 -0.020 0.000 0.801 246 E CB -0.294 29.405 29.700 -0.001 0.000 0.746 246 E HN 0.201 nan 8.360 nan 0.000 0.450 247 R N 0.137 120.617 120.500 -0.034 0.000 2.081 247 R HA -0.022 4.319 4.340 0.001 0.000 0.235 247 R C 2.295 178.547 176.300 -0.080 0.000 1.131 247 R CA 1.567 57.646 56.100 -0.034 0.000 0.960 247 R CB -0.702 29.595 30.300 -0.004 0.000 0.856 247 R HN 0.341 nan 8.270 nan 0.000 0.436 248 L N 0.186 121.328 121.223 -0.136 0.000 2.083 248 L HA -0.144 4.197 4.340 0.001 0.000 0.209 248 L C 2.308 178.813 176.870 -0.607 0.000 1.083 248 L CA 1.671 56.327 54.840 -0.307 0.000 0.752 248 L CB -0.373 41.415 42.059 -0.452 0.000 0.899 248 L HN 0.179 nan 8.230 nan 0.000 0.433 249 K N -0.145 119.971 120.400 -0.473 0.000 2.097 249 K HA -0.213 4.108 4.320 0.001 0.000 0.205 249 K C 2.043 178.575 176.600 -0.112 0.000 1.050 249 K CA 1.297 57.426 56.287 -0.263 0.000 0.938 249 K CB -0.095 32.362 32.500 -0.072 0.000 0.718 249 K HN 0.309 nan 8.250 nan 0.000 0.442 250 E N 1.410 121.567 120.200 -0.071 0.000 2.077 250 E HA -0.199 4.152 4.350 0.001 0.000 0.193 250 E C 1.961 178.594 176.600 0.056 0.000 0.989 250 E CA 1.048 57.459 56.400 0.019 0.000 0.800 250 E CB -0.041 29.691 29.700 0.053 0.000 0.746 250 E HN 0.232 nan 8.360 nan 0.000 0.452 251 I N 0.836 121.388 120.570 -0.031 0.000 2.208 251 I HA -0.284 3.887 4.170 0.001 0.000 0.245 251 I C 2.618 178.712 176.117 -0.039 0.000 1.097 251 I CA 1.334 62.579 61.300 -0.091 0.000 1.363 251 I CB -0.236 37.584 38.000 -0.300 0.000 1.051 251 I HN 0.075 nan 8.210 nan 0.000 0.413 252 K N 1.623 122.041 120.400 0.030 0.000 2.057 252 K HA -0.223 4.097 4.320 0.001 0.000 0.207 252 K C 2.086 178.710 176.600 0.040 0.000 1.049 252 K CA 1.624 57.995 56.287 0.140 0.000 0.931 252 K CB -0.253 32.400 32.500 0.255 0.000 0.714 252 K HN 0.109 nan 8.250 nan 0.000 0.440 253 K N -0.672 119.698 120.400 -0.049 0.000 2.103 253 K HA -0.180 4.140 4.320 0.001 0.000 0.207 253 K C 1.047 177.477 176.600 -0.284 0.000 1.048 253 K CA 1.471 57.647 56.287 -0.187 0.000 0.930 253 K CB -0.123 32.199 32.500 -0.296 0.000 0.716 253 K HN 0.365 nan 8.250 nan 0.000 0.444 254 H N -1.516 117.544 119.070 -0.018 0.000 2.526 254 H HA 0.153 4.710 4.556 0.002 0.000 0.274 254 H C 0.798 176.109 175.328 -0.029 0.000 0.999 254 H CA 0.898 56.929 56.048 -0.029 0.000 1.157 254 H CB 1.132 30.866 29.762 -0.048 0.000 1.407 254 H HN 0.579 nan 8.280 nan 0.000 0.568 255 G N -0.330 108.499 108.800 0.049 0.000 2.183 255 G HA2 -0.057 3.904 3.960 0.001 0.000 0.168 255 G HA3 -0.057 3.904 3.960 0.001 0.000 0.168 255 G C 0.687 175.600 174.900 0.022 0.000 1.008 255 G CA 0.078 45.200 45.100 0.036 0.000 0.677 255 G HN 0.841 nan 8.290 nan 0.000 0.498 256 G N -0.664 108.134 108.800 -0.002 0.000 2.681 256 G HA2 0.287 4.248 3.960 0.001 0.000 0.220 256 G HA3 0.287 4.248 3.960 0.001 0.000 0.220 256 G C 1.245 176.005 174.900 -0.233 0.000 1.353 256 G CA 1.275 46.342 45.100 -0.054 0.000 0.872 256 G HN 1.840 nan 8.290 nan 0.000 0.557 257 A N -1.280 121.366 122.820 -0.290 0.000 1.902 257 A HA 0.023 4.344 4.320 0.001 0.000 0.217 257 A C 2.032 179.521 177.584 -0.160 0.000 1.181 257 A CA 2.627 54.467 52.037 -0.328 0.000 0.623 257 A CB -0.536 18.366 19.000 -0.165 0.000 0.818 257 A HN 0.736 nan 8.150 nan 0.000 0.443 258 D N 0.132 120.494 120.400 -0.064 0.000 2.144 258 D HA -0.033 4.608 4.640 0.001 0.000 0.199 258 D C 2.158 178.434 176.300 -0.040 0.000 0.984 258 D CA 1.422 55.403 54.000 -0.030 0.000 0.834 258 D CB -0.418 40.385 40.800 0.004 0.000 0.955 258 D HN 0.445 nan 8.370 nan 0.000 0.465 259 A N 0.731 123.523 122.820 -0.047 0.000 1.930 259 A HA -0.177 4.144 4.320 0.001 0.000 0.217 259 A C 2.144 179.690 177.584 -0.062 0.000 1.175 259 A CA 1.652 53.667 52.037 -0.036 0.000 0.627 259 A CB -0.375 18.617 19.000 -0.013 0.000 0.815 259 A HN 0.128 nan 8.150 nan 0.000 0.443 260 E N -0.100 120.034 120.200 -0.111 0.000 2.072 260 E HA -0.088 4.262 4.350 0.001 0.000 0.190 260 E C 1.809 178.350 176.600 -0.098 0.000 0.982 260 E CA 1.344 57.667 56.400 -0.128 0.000 0.803 260 E CB -0.382 29.195 29.700 -0.205 0.000 0.755 260 E HN 0.208 nan 8.360 nan 0.000 0.453 261 V N 1.038 120.894 119.914 -0.097 0.000 2.282 261 V HA -0.331 3.790 4.120 0.001 0.000 0.249 261 V C 2.391 178.471 176.094 -0.024 0.000 1.057 261 V CA 2.061 64.328 62.300 -0.055 0.000 1.032 261 V CB -1.046 30.756 31.823 -0.036 0.000 0.645 261 V HN 0.477 nan 8.190 nan 0.000 0.447 262 A N -0.284 122.524 122.820 -0.020 0.000 1.902 262 A HA -0.257 4.064 4.320 0.001 0.000 0.217 262 A C 2.420 180.007 177.584 0.005 0.000 1.181 262 A CA 2.039 54.075 52.037 -0.003 0.000 0.623 262 A CB -0.580 18.420 19.000 -0.001 0.000 0.818 262 A HN 0.504 nan 8.150 nan 0.000 0.443 263 R N -0.406 120.089 120.500 -0.009 0.000 2.081 263 R HA -0.113 4.228 4.340 0.001 0.000 0.235 263 R C 1.821 178.141 176.300 0.033 0.000 1.131 263 R CA 1.714 57.815 56.100 0.002 0.000 0.960 263 R CB -0.291 29.987 30.300 -0.037 0.000 0.856 263 R HN 0.432 nan 8.270 nan 0.000 0.436 264 I N 1.187 121.766 120.570 0.015 0.000 2.252 264 I HA -0.173 3.998 4.170 0.001 0.000 0.245 264 I C 2.590 178.726 176.117 0.032 0.000 1.102 264 I CA 1.402 62.724 61.300 0.037 0.000 1.385 264 I CB -1.632 36.381 38.000 0.021 0.000 1.064 264 I HN 0.259 nan 8.210 nan 0.000 0.414 265 A N 0.356 123.186 122.820 0.017 0.000 1.917 265 A HA -0.212 4.109 4.320 0.001 0.000 0.219 265 A C 2.607 180.186 177.584 -0.007 0.000 1.182 265 A CA 2.366 54.405 52.037 0.004 0.000 0.633 265 A CB -0.806 18.201 19.000 0.011 0.000 0.819 265 A HN 0.429 nan 8.150 nan 0.000 0.448 266 S N -1.175 114.547 115.700 0.036 0.000 2.387 266 S HA -0.123 4.348 4.470 0.001 0.000 0.226 266 S C 2.106 176.726 174.600 0.033 0.000 1.026 266 S CA 1.374 59.617 58.200 0.072 0.000 0.972 266 S CB -0.212 63.091 63.200 0.173 0.000 0.814 266 S HN 0.675 nan 8.310 nan 0.000 0.477 267 Q N 1.945 121.805 119.800 0.100 0.000 2.096 267 Q HA -0.023 4.318 4.340 0.001 0.000 0.204 267 Q C 2.038 177.919 176.000 -0.198 0.000 0.982 267 Q CA 1.901 57.732 55.803 0.047 0.000 0.850 267 Q CB -0.639 28.194 28.738 0.159 0.000 0.901 267 Q HN 0.476 nan 8.270 nan 0.000 0.422 268 A N 0.178 122.779 122.820 -0.364 0.000 1.877 268 A HA -0.030 4.291 4.320 0.001 0.000 0.216 268 A C 2.303 179.698 177.584 -0.314 0.000 1.186 268 A CA 1.879 53.443 52.037 -0.789 0.000 0.620 268 A CB -1.245 17.468 19.000 -0.479 0.000 0.822 268 A HN 0.527 nan 8.150 nan 0.000 0.443 269 A N -0.084 122.631 122.820 -0.175 0.000 1.933 269 A HA -0.209 4.112 4.320 0.001 0.000 0.218 269 A C 1.808 179.316 177.584 -0.126 0.000 1.175 269 A CA 2.207 54.180 52.037 -0.107 0.000 0.628 269 A CB -0.781 18.177 19.000 -0.070 0.000 0.814 269 A HN 0.605 nan 8.150 nan 0.000 0.444 270 D N -1.473 118.799 120.400 -0.213 0.000 2.097 270 D HA -0.197 4.444 4.640 0.001 0.000 0.195 270 D C 1.662 177.911 176.300 -0.086 0.000 0.989 270 D CA 1.638 55.482 54.000 -0.260 0.000 0.827 270 D CB -0.248 40.146 40.800 -0.677 0.000 0.966 270 D HN 0.369 nan 8.370 nan 0.000 0.456 271 F N 1.167 121.032 119.950 -0.141 0.000 2.095 271 F HA -0.069 4.459 4.527 0.001 0.000 0.298 271 F C 2.266 178.074 175.800 0.014 0.000 1.104 271 F CA 1.519 59.516 58.000 -0.005 0.000 1.232 271 F CB -0.239 38.828 39.000 0.111 0.000 0.987 271 F HN -0.151 nan 8.300 nan 0.000 0.475 272 R N 0.093 120.526 120.500 -0.111 0.000 2.092 272 R HA -0.068 4.273 4.340 0.001 0.000 0.231 272 R C 2.464 178.650 176.300 -0.190 0.000 1.119 272 R CA 1.118 57.111 56.100 -0.178 0.000 0.970 272 R CB -0.789 29.500 30.300 -0.019 0.000 0.864 272 R HN 0.397 nan 8.270 nan 0.000 0.440 273 A N 1.271 124.008 122.820 -0.139 0.000 1.972 273 A HA -0.167 4.154 4.320 0.001 0.000 0.219 273 A C 1.757 179.267 177.584 -0.123 0.000 1.169 273 A CA 1.326 53.298 52.037 -0.108 0.000 0.635 273 A CB -0.156 18.797 19.000 -0.078 0.000 0.810 273 A HN 0.184 nan 8.150 nan 0.000 0.446 274 K N -0.430 119.872 120.400 -0.164 0.000 2.418 274 K HA 0.128 4.449 4.320 0.001 0.000 0.195 274 K C 1.207 177.720 176.600 -0.145 0.000 1.035 274 K CA 0.975 57.187 56.287 -0.125 0.000 1.003 274 K CB -0.097 32.356 32.500 -0.078 0.000 0.793 274 K HN 0.807 nan 8.250 nan 0.000 0.494 275 I N -2.784 117.641 120.570 -0.241 0.000 3.904 275 I HA 0.121 4.292 4.170 0.001 0.000 0.333 275 I C 0.954 176.999 176.117 -0.119 0.000 1.361 275 I CA -0.243 60.956 61.300 -0.167 0.000 1.116 275 I CB 0.305 38.176 38.000 -0.215 0.000 1.028 275 I HN -0.209 nan 8.210 nan 0.000 0.398 276 K N 1.477 121.811 120.400 -0.110 0.000 2.211 276 K HA -0.113 4.208 4.320 0.001 0.000 0.204 276 K C 0.570 177.118 176.600 -0.087 0.000 1.047 276 K CA 1.211 57.448 56.287 -0.084 0.000 0.935 276 K CB -0.212 32.247 32.500 -0.068 0.000 0.728 276 K HN 0.483 nan 8.250 nan 0.000 0.452 277 D N 0.185 120.526 120.400 -0.098 0.000 2.340 277 D HA 0.122 4.763 4.640 0.001 0.000 0.217 277 D C 0.425 176.627 176.300 -0.164 0.000 1.081 277 D CA 0.076 54.012 54.000 -0.106 0.000 0.842 277 D CB 0.294 41.046 40.800 -0.080 0.000 0.934 277 D HN 0.064 nan 8.370 nan 0.000 0.511 278 L N 1.291 122.369 121.223 -0.241 0.000 2.352 278 L HA 0.325 4.666 4.340 0.001 0.000 0.269 278 L C -1.826 174.731 176.870 -0.522 0.000 1.034 278 L CA -1.889 52.674 54.840 -0.461 0.000 0.806 278 L CB 1.348 42.992 42.059 -0.692 0.000 1.244 278 L HN -0.260 nan 8.230 nan 0.000 0.447 279 P HA 0.164 nan 4.420 nan 0.000 0.226 279 P C -1.231 175.904 177.300 -0.275 0.000 1.783 279 P CA 0.142 63.009 63.100 -0.388 0.000 0.980 279 P CB -0.438 31.082 31.700 -0.300 0.000 1.967 280 F N 0.104 119.966 119.950 -0.147 0.000 2.547 280 F HA 0.405 4.933 4.527 0.001 0.000 0.316 280 F C 0.614 176.345 175.800 -0.116 0.000 1.121 280 F CA -1.672 56.226 58.000 -0.170 0.000 0.911 280 F CB 2.042 40.916 39.000 -0.209 0.000 1.179 280 F HN -0.051 nan 8.300 nan 0.000 0.443 281 E N 3.360 123.627 120.200 0.112 0.000 2.171 281 E HA 0.486 4.837 4.350 0.001 0.000 0.271 281 E C -0.937 175.685 176.600 0.037 0.000 0.916 281 E CA -0.808 55.641 56.400 0.080 0.000 0.774 281 E CB 2.309 32.087 29.700 0.131 0.000 1.128 281 E HN 0.452 nan 8.360 nan 0.000 0.403 282 L N 3.122 124.357 121.223 0.020 0.000 2.410 282 L HA 0.057 4.398 4.340 0.001 0.000 0.273 282 L C 1.100 177.971 176.870 0.002 0.000 1.152 282 L CA -0.242 54.599 54.840 0.001 0.000 0.855 282 L CB 0.686 42.754 42.059 0.014 0.000 1.129 282 L HN 0.527 nan 8.230 nan 0.000 0.463 283 V N 1.173 121.078 119.914 -0.016 0.000 2.599 283 V HA -0.085 4.036 4.120 0.001 0.000 0.245 283 V C 1.302 177.391 176.094 -0.007 0.000 1.046 283 V CA 0.771 63.063 62.300 -0.014 0.000 1.065 283 V CB 0.539 32.343 31.823 -0.033 0.000 0.703 283 V HN 0.815 nan 8.190 nan 0.000 0.464 284 S N 0.183 115.879 115.700 -0.008 0.000 2.510 284 S HA 0.069 4.540 4.470 0.001 0.000 0.279 284 S C 0.983 175.580 174.600 -0.005 0.000 1.284 284 S CA -0.295 57.900 58.200 -0.009 0.000 1.059 284 S CB 0.611 63.803 63.200 -0.014 0.000 0.901 284 S HN 0.524 nan 8.310 nan 0.000 0.491 285 E N 2.676 122.872 120.200 -0.006 0.000 2.481 285 E HA 0.040 4.391 4.350 0.001 0.000 0.195 285 E C -0.118 176.479 176.600 -0.005 0.000 1.047 285 E CA 0.127 56.527 56.400 -0.000 0.000 0.867 285 E CB 0.368 30.073 29.700 0.007 0.000 0.858 285 E HN 0.397 nan 8.360 nan 0.000 0.513 286 S N 1.426 117.112 115.700 -0.024 0.000 2.383 286 S HA 0.273 4.744 4.470 0.001 0.000 0.196 286 S C -2.803 171.775 174.600 -0.037 0.000 1.364 286 S CA -1.653 56.528 58.200 -0.031 0.000 1.212 286 S CB 0.536 63.702 63.200 -0.057 0.000 1.171 286 S HN -0.172 nan 8.310 nan 0.000 0.456 287 P HA 0.332 nan 4.420 nan 0.000 0.268 287 P C -0.976 176.328 177.300 0.007 0.000 1.205 287 P CA -0.079 63.024 63.100 0.005 0.000 0.771 287 P CB 0.712 32.425 31.700 0.021 0.000 0.858 288 A N 2.655 125.485 122.820 0.018 0.000 2.325 288 A HA 0.355 4.675 4.320 0.001 0.000 0.333 288 A C 1.041 178.665 177.584 0.067 0.000 1.155 288 A CA -0.520 51.533 52.037 0.027 0.000 0.814 288 A CB 0.445 19.451 19.000 0.009 0.000 1.206 288 A HN 0.427 nan 8.150 nan 0.000 0.482 289 N N 1.774 120.511 118.700 0.062 0.000 2.244 289 N HA -0.107 4.634 4.740 0.001 0.000 0.183 289 N C 1.707 177.314 175.510 0.161 0.000 1.016 289 N CA 1.693 54.791 53.050 0.080 0.000 0.866 289 N CB -0.137 38.378 38.487 0.046 0.000 0.980 289 N HN 0.798 nan 8.380 nan 0.000 0.430 290 G N -0.233 108.636 108.800 0.115 0.000 2.484 290 G HA2 0.089 4.050 3.960 0.001 0.000 0.218 290 G HA3 0.089 4.050 3.960 0.001 0.000 0.218 290 G C 0.387 175.330 174.900 0.071 0.000 1.130 290 G CA 0.508 45.665 45.100 0.095 0.000 0.784 290 G HN 0.238 nan 8.290 nan 0.000 0.543 291 V N -0.979 118.996 119.914 0.101 0.000 3.098 291 V HA 0.592 4.713 4.120 0.001 0.000 0.294 291 V C -1.553 174.568 176.094 0.045 0.000 1.351 291 V CA -0.637 61.613 62.300 -0.084 0.000 0.999 291 V CB 2.243 34.016 31.823 -0.083 0.000 1.104 291 V HN 0.005 nan 8.190 nan 0.000 0.438 292 T N 4.062 118.609 114.554 -0.011 0.000 2.812 292 T HA 0.571 4.922 4.350 0.001 0.000 0.282 292 T C -0.398 174.291 174.700 -0.018 0.000 0.990 292 T CA -0.159 62.007 62.100 0.110 0.000 0.960 292 T CB 1.352 70.429 68.868 0.348 0.000 0.948 292 T HN 1.066 nan 8.240 nan 0.000 0.438 293 S N 2.138 117.815 115.700 -0.038 0.000 2.508 293 S HA 0.748 5.219 4.470 0.001 0.000 0.284 293 S C -0.333 174.153 174.600 -0.191 0.000 1.192 293 S CA -0.704 57.424 58.200 -0.120 0.000 1.070 293 S CB 0.967 64.118 63.200 -0.080 0.000 1.004 293 S HN 0.447 nan 8.310 nan 0.000 0.493 294 V N 2.989 122.648 119.914 -0.425 0.000 2.588 294 V HA 0.394 4.515 4.120 0.001 0.000 0.304 294 V C -0.862 174.924 176.094 -0.514 0.000 1.042 294 V CA -0.759 61.191 62.300 -0.584 0.000 0.877 294 V CB 1.593 32.678 31.823 -1.230 0.000 0.996 294 V HN 1.051 nan 8.190 nan 0.000 0.425 295 H N 6.699 125.581 119.070 -0.314 0.000 2.581 295 H HA 0.532 5.088 4.556 0.001 0.000 0.308 295 H C -2.675 172.632 175.328 -0.035 0.000 1.040 295 H CA -2.268 53.684 56.048 -0.161 0.000 1.231 295 H CB 1.875 31.598 29.762 -0.065 0.000 1.396 295 H HN 0.371 nan 8.280 nan 0.000 0.467 296 P HA 0.065 nan 4.420 nan 0.000 0.276 296 P C 0.594 177.621 177.300 -0.455 0.000 1.243 296 P CA -0.279 62.776 63.100 -0.077 0.000 0.768 296 P CB 1.026 32.847 31.700 0.201 0.000 0.856 297 T N -1.536 112.864 114.554 -0.257 0.000 3.100 297 T HA -0.014 4.337 4.350 0.001 0.000 0.253 297 T C 1.060 175.715 174.700 -0.075 0.000 1.118 297 T CA 1.116 63.098 62.100 -0.197 0.000 1.058 297 T CB -0.805 68.026 68.868 -0.062 0.000 0.953 297 T HN 0.462 nan 8.240 nan 0.000 0.515 298 T N -2.150 112.372 114.554 -0.054 0.000 3.043 298 T HA 0.731 5.082 4.350 0.001 0.000 0.272 298 T C 0.318 175.027 174.700 0.015 0.000 0.990 298 T CA 0.057 62.147 62.100 -0.017 0.000 0.897 298 T CB 0.398 69.245 68.868 -0.034 0.000 1.111 298 T HN 0.575 nan 8.240 nan 0.000 0.529 299 A N 1.197 124.038 122.820 0.035 0.000 2.609 299 A HA 0.681 5.002 4.320 0.001 0.000 0.291 299 A C -1.260 176.383 177.584 0.099 0.000 1.096 299 A CA -0.916 51.164 52.037 0.073 0.000 0.684 299 A CB 1.059 20.117 19.000 0.097 0.000 1.282 299 A HN 0.180 nan 8.150 nan 0.000 0.412 300 N N 0.855 119.626 118.700 0.118 0.000 2.458 300 N HA 0.295 5.036 4.740 0.001 0.000 0.270 300 N C 1.126 176.753 175.510 0.194 0.000 1.102 300 N CA 0.511 53.651 53.050 0.149 0.000 0.967 300 N CB 1.689 40.262 38.487 0.143 0.000 1.078 300 N HN 0.714 nan 8.380 nan 0.000 0.471 301 A N 4.659 127.624 122.820 0.242 0.000 1.908 301 A HA -0.211 4.110 4.320 0.001 0.000 0.218 301 A C 1.784 179.534 177.584 0.276 0.000 1.181 301 A CA 1.143 53.380 52.037 0.333 0.000 0.627 301 A CB -0.817 18.413 19.000 0.384 0.000 0.818 301 A HN 0.854 nan 8.150 nan 0.000 0.445 302 Y N 0.346 120.744 120.300 0.163 0.000 2.293 302 Y HA -0.148 4.403 4.550 0.003 0.000 0.291 302 Y C 2.047 178.074 175.900 0.212 0.000 1.137 302 Y CA 1.715 59.929 58.100 0.190 0.000 1.202 302 Y CB -0.218 38.324 38.460 0.137 0.000 0.990 302 Y HN 0.447 nan 8.280 nan 0.000 0.537 303 D N -0.072 120.469 120.400 0.234 0.000 2.144 303 D HA -0.199 4.442 4.640 0.001 0.000 0.199 303 D C 2.045 178.369 176.300 0.040 0.000 0.984 303 D CA 1.656 55.734 54.000 0.130 0.000 0.834 303 D CB -0.246 40.631 40.800 0.129 0.000 0.955 303 D HN 0.449 nan 8.370 nan 0.000 0.465 304 I N -0.270 120.319 120.570 0.032 0.000 2.252 304 I HA -0.195 3.976 4.170 0.001 0.000 0.245 304 I C 2.056 178.106 176.117 -0.112 0.000 1.102 304 I CA 0.564 61.835 61.300 -0.048 0.000 1.385 304 I CB -0.372 37.554 38.000 -0.123 0.000 1.064 304 I HN 0.045 nan 8.210 nan 0.000 0.414 305 F N 2.005 121.795 119.950 -0.266 0.000 2.065 305 F HA -0.270 4.258 4.527 0.001 0.000 0.298 305 F C 2.185 177.858 175.800 -0.212 0.000 1.112 305 F CA 1.840 59.675 58.000 -0.274 0.000 1.212 305 F CB -0.522 38.246 39.000 -0.386 0.000 0.975 305 F HN -0.113 nan 8.300 nan 0.000 0.476 306 L N 0.079 121.017 121.223 -0.476 0.000 2.046 306 L HA -0.217 4.124 4.340 0.001 0.000 0.208 306 L C 2.656 179.359 176.870 -0.279 0.000 1.077 306 L CA 1.348 55.905 54.840 -0.473 0.000 0.747 306 L CB -0.768 41.182 42.059 -0.183 0.000 0.896 306 L HN 0.064 nan 8.230 nan 0.000 0.432 307 K N 0.253 120.570 120.400 -0.140 0.000 2.057 307 K HA -0.103 4.218 4.320 0.001 0.000 0.206 307 K C 2.131 178.748 176.600 0.030 0.000 1.050 307 K CA 1.229 57.502 56.287 -0.023 0.000 0.935 307 K CB -0.372 32.158 32.500 0.051 0.000 0.715 307 K HN 0.302 nan 8.250 nan 0.000 0.439 308 L N 0.970 122.149 121.223 -0.074 0.000 2.046 308 L HA -0.182 4.159 4.340 0.001 0.000 0.208 308 L C 2.699 179.502 176.870 -0.112 0.000 1.077 308 L CA 1.295 56.099 54.840 -0.060 0.000 0.747 308 L CB -0.374 41.566 42.059 -0.198 0.000 0.896 308 L HN 0.201 nan 8.230 nan 0.000 0.432 309 K N -0.023 120.214 120.400 -0.271 0.000 2.057 309 K HA -0.188 4.133 4.320 0.001 0.000 0.206 309 K C 1.417 177.876 176.600 -0.236 0.000 1.050 309 K CA 1.817 57.910 56.287 -0.324 0.000 0.935 309 K CB 0.092 32.330 32.500 -0.437 0.000 0.715 309 K HN 0.228 nan 8.250 nan 0.000 0.439 310 D N -0.057 120.234 120.400 -0.182 0.000 2.305 310 D HA -0.025 4.615 4.640 0.001 0.000 0.206 310 D C 0.864 177.081 176.300 -0.139 0.000 0.974 310 D CA 0.855 54.773 54.000 -0.138 0.000 0.871 310 D CB 0.480 41.213 40.800 -0.111 0.000 0.947 310 D HN 0.387 nan 8.370 nan 0.000 0.516 311 E N -1.364 118.757 120.200 -0.132 0.000 2.541 311 E HA 0.091 4.442 4.350 0.001 0.000 0.219 311 E C 0.320 176.623 176.600 -0.495 0.000 0.922 311 E CA 0.030 56.261 56.400 -0.282 0.000 1.095 311 E CB 0.702 30.221 29.700 -0.302 0.000 1.112 311 E HN 0.220 nan 8.360 nan 0.000 0.516 312 Y N -0.237 119.972 120.300 -0.152 0.000 2.563 312 Y HA 0.292 4.843 4.550 0.001 0.000 0.250 312 Y C 1.241 177.039 175.900 -0.171 0.000 1.126 312 Y CA 0.117 58.129 58.100 -0.146 0.000 1.231 312 Y CB 1.736 40.106 38.460 -0.150 0.000 1.288 312 Y HN 0.082 nan 8.280 nan 0.000 0.537 313 G N 1.576 110.303 108.800 -0.122 0.000 2.221 313 G HA2 -0.296 3.664 3.960 0.001 0.000 0.265 313 G HA3 -0.296 3.664 3.960 0.001 0.000 0.265 313 G C -0.270 174.473 174.900 -0.263 0.000 1.041 313 G CA 0.403 45.373 45.100 -0.217 0.000 0.807 313 G HN 0.344 nan 8.290 nan 0.000 0.502 314 I N -0.543 119.876 120.570 -0.251 0.000 2.533 314 I HA 0.408 4.579 4.170 0.001 0.000 0.290 314 I C -0.346 175.680 176.117 -0.151 0.000 1.056 314 I CA -1.077 60.138 61.300 -0.142 0.000 1.057 314 I CB 1.457 39.446 38.000 -0.019 0.000 1.240 314 I HN 0.027 nan 8.210 nan 0.000 0.423 315 W N 7.542 128.912 121.300 0.116 0.000 2.349 315 W HA 0.499 5.160 4.660 0.001 0.000 0.309 315 W C 0.055 176.713 176.519 0.231 0.000 1.083 315 W CA -0.668 56.768 57.345 0.151 0.000 1.224 315 W CB 1.096 30.661 29.460 0.176 0.000 1.256 315 W HN 0.334 nan 8.180 nan 0.000 0.461 316 I N 0.635 121.460 120.570 0.424 0.000 3.062 316 I HA 0.568 4.739 4.170 0.001 0.000 0.318 316 I C -0.311 175.996 176.117 0.316 0.000 1.026 316 I CA -0.764 60.721 61.300 0.308 0.000 1.096 316 I CB 1.654 39.720 38.000 0.110 0.000 1.348 316 I HN 0.158 nan 8.210 nan 0.000 0.543 317 C N 4.972 124.376 119.300 0.173 0.000 2.225 317 C HA 0.562 5.023 4.460 0.001 0.000 0.328 317 C C -1.931 173.042 174.990 -0.028 0.000 1.187 317 C CA -1.600 57.444 59.018 0.043 0.000 1.665 317 C CB -0.220 27.544 27.740 0.039 0.000 2.253 317 C HN 0.639 nan 8.230 nan 0.000 0.497 318 P HA 0.270 nan 4.420 nan 0.000 0.274 318 P C -0.849 176.414 177.300 -0.062 0.000 1.256 318 P CA -0.038 62.922 63.100 -0.233 0.000 0.795 318 P CB 0.975 32.278 31.700 -0.662 0.000 1.038 319 N N -1.663 117.053 118.700 0.028 0.000 2.471 319 N HA 0.665 5.406 4.740 0.001 0.000 0.288 319 N C 0.081 175.578 175.510 -0.022 0.000 1.220 319 N CA -0.388 52.657 53.050 -0.009 0.000 0.893 319 N CB 1.057 39.532 38.487 -0.020 0.000 1.256 319 N HN 0.546 nan 8.380 nan 0.000 0.534 320 G N -2.067 106.690 108.800 -0.071 0.000 2.788 320 G HA2 0.609 4.570 3.960 0.001 0.000 0.293 320 G HA3 0.609 4.570 3.960 0.001 0.000 0.293 320 G C 0.245 175.084 174.900 -0.102 0.000 1.305 320 G CA -0.216 44.828 45.100 -0.093 0.000 1.005 320 G HN 0.736 nan 8.290 nan 0.000 0.496 321 G N -0.492 108.250 108.800 -0.096 0.000 2.611 321 G HA2 -0.230 3.730 3.960 0.001 0.000 0.301 321 G HA3 -0.230 3.730 3.960 0.001 0.000 0.301 321 G C 0.406 175.265 174.900 -0.068 0.000 1.233 321 G CA 0.523 45.573 45.100 -0.082 0.000 0.993 321 G HN 0.791 nan 8.290 nan 0.000 0.553 325 D N 0.701 121.145 120.400 0.075 0.000 2.289 325 D HA -0.015 4.625 4.640 0.001 0.000 0.207 325 D C 1.426 177.821 176.300 0.158 0.000 0.966 325 D CA 1.814 55.886 54.000 0.120 0.000 0.868 325 D CB 0.651 41.503 40.800 0.086 0.000 0.943 325 D HN 0.521 nan 8.370 nan 0.000 0.514 326 T N -2.467 112.175 114.554 0.147 0.000 2.971 326 T HA 0.307 4.658 4.350 0.001 0.000 0.252 326 T C 0.869 175.711 174.700 0.236 0.000 1.022 326 T CA -0.158 62.078 62.100 0.227 0.000 0.980 326 T CB 0.757 69.706 68.868 0.136 0.000 1.044 326 T HN -0.072 nan 8.240 nan 0.000 0.501 327 I N 2.104 122.744 120.570 0.116 0.000 2.533 327 I HA 0.612 4.783 4.170 0.001 0.000 0.290 327 I C -1.144 175.024 176.117 0.085 0.000 1.056 327 I CA -1.618 59.693 61.300 0.019 0.000 1.057 327 I CB 2.238 40.212 38.000 -0.045 0.000 1.240 327 I HN 0.245 nan 8.210 nan 0.000 0.423 328 F N 3.913 123.852 119.950 -0.020 0.000 2.631 328 F HA 0.849 5.377 4.527 0.001 0.000 0.328 328 F C -0.815 174.951 175.800 -0.056 0.000 1.067 328 F CA -1.140 56.840 58.000 -0.033 0.000 0.969 328 F CB 1.293 40.285 39.000 -0.014 0.000 1.332 328 F HN 0.236 nan 8.300 nan 0.000 0.490 329 R N 0.611 121.240 120.500 0.215 0.000 2.750 329 R HA 0.779 5.120 4.340 0.001 0.000 0.281 329 R C -1.879 174.487 176.300 0.110 0.000 0.972 329 R CA -1.242 54.891 56.100 0.055 0.000 0.912 329 R CB 2.598 32.897 30.300 -0.002 0.000 1.187 329 R HN 0.613 nan 8.270 nan 0.000 0.464 330 V N 1.756 121.615 119.914 -0.092 0.000 2.407 330 V HA 0.443 4.564 4.120 0.001 0.000 0.291 330 V C 0.409 176.185 176.094 -0.530 0.000 1.018 330 V CA -0.799 61.326 62.300 -0.292 0.000 0.842 330 V CB 1.642 33.053 31.823 -0.687 0.000 0.996 330 V HN 0.951 nan 8.190 nan 0.000 0.426 331 G N 2.264 110.881 108.800 -0.306 0.000 2.503 331 G HA2 0.397 4.358 3.960 0.001 0.000 0.257 331 G HA3 0.397 4.358 3.960 0.001 0.000 0.257 331 G C 0.125 174.760 174.900 -0.442 0.000 1.214 331 G CA -0.225 44.664 45.100 -0.351 0.000 0.839 331 G HN 0.811 nan 8.290 nan 0.000 0.559 332 H N 0.672 119.762 119.070 0.034 0.000 2.567 332 H HA 0.186 4.743 4.556 0.001 0.000 0.267 332 H C 0.675 176.017 175.328 0.023 0.000 1.148 332 H CA -0.170 55.907 56.048 0.048 0.000 1.031 332 H CB 0.110 29.898 29.762 0.043 0.000 1.691 332 H HN 0.576 nan 8.280 nan 0.000 0.588 333 I N -2.513 118.090 120.570 0.055 0.000 3.023 333 I HA 0.776 4.947 4.170 0.001 0.000 0.312 333 I C 0.758 176.864 176.117 -0.017 0.000 1.056 333 I CA -0.464 60.845 61.300 0.015 0.000 1.033 333 I CB 2.087 40.083 38.000 -0.006 0.000 1.233 333 I HN 0.180 nan 8.210 nan 0.000 0.462 334 G N 2.075 110.858 108.800 -0.028 0.000 2.693 334 G HA2 -0.004 3.957 3.960 0.001 0.000 0.226 334 G HA3 -0.004 3.957 3.960 0.001 0.000 0.226 334 G C -0.003 174.869 174.900 -0.047 0.000 1.354 334 G CA -0.169 44.907 45.100 -0.040 0.000 0.873 334 G HN 1.679 nan 8.290 nan 0.000 0.562 335 A N -0.092 122.696 122.820 -0.055 0.000 3.118 335 A HA 0.628 4.949 4.320 0.001 0.000 0.256 335 A C 0.670 178.214 177.584 -0.067 0.000 1.667 335 A CA 0.249 52.252 52.037 -0.057 0.000 1.338 335 A CB -0.705 18.266 19.000 -0.049 0.000 1.127 335 A HN 0.804 nan 8.150 nan 0.000 0.634 336 L N 0.466 121.655 121.223 -0.057 0.000 2.334 336 L HA 0.657 4.997 4.340 0.001 0.000 0.270 336 L C 0.813 177.695 176.870 0.020 0.000 1.018 336 L CA -0.563 54.247 54.840 -0.050 0.000 0.811 336 L CB 2.239 44.267 42.059 -0.053 0.000 1.271 336 L HN 0.546 nan 8.230 nan 0.000 0.443 337 T N -4.805 109.786 114.554 0.062 0.000 2.907 337 T HA 0.317 4.668 4.350 0.001 0.000 0.290 337 T C 0.810 175.657 174.700 0.245 0.000 1.066 337 T CA -0.634 61.523 62.100 0.095 0.000 1.012 337 T CB 1.058 69.948 68.868 0.036 0.000 1.184 337 T HN 0.582 nan 8.240 nan 0.000 0.522 338 H N -0.244 118.871 119.070 0.075 0.000 2.421 338 H HA -0.055 4.502 4.556 0.002 0.000 0.298 338 H C 1.682 177.077 175.328 0.111 0.000 1.087 338 H CA 1.281 57.389 56.048 0.100 0.000 1.330 338 H CB 0.308 30.111 29.762 0.067 0.000 1.388 338 H HN 0.641 nan 8.280 nan 0.000 0.526 339 E N 0.608 120.932 120.200 0.206 0.000 2.106 339 E HA -0.131 4.219 4.350 0.001 0.000 0.192 339 E C 1.746 178.443 176.600 0.162 0.000 0.984 339 E CA 0.893 57.380 56.400 0.145 0.000 0.806 339 E CB -0.044 29.710 29.700 0.090 0.000 0.750 339 E HN 0.427 nan 8.360 nan 0.000 0.458 340 D N 0.326 120.839 120.400 0.190 0.000 2.123 340 D HA -0.131 4.510 4.640 0.001 0.000 0.196 340 D C 1.473 178.023 176.300 0.417 0.000 0.992 340 D CA 0.773 54.933 54.000 0.267 0.000 0.833 340 D CB -0.300 40.610 40.800 0.183 0.000 0.954 340 D HN 0.121 nan 8.370 nan 0.000 0.455 341 N N 0.215 119.144 118.700 0.382 0.000 2.104 341 N HA -0.106 4.635 4.740 0.001 0.000 0.190 341 N C 1.795 177.428 175.510 0.203 0.000 1.024 341 N CA 1.106 54.354 53.050 0.330 0.000 0.853 341 N CB -0.595 38.091 38.487 0.330 0.000 1.008 341 N HN 0.183 nan 8.380 nan 0.000 0.424 342 T N 0.400 115.053 114.554 0.164 0.000 2.746 342 T HA -0.086 4.265 4.350 0.001 0.000 0.267 342 T C 1.892 176.638 174.700 0.077 0.000 1.039 342 T CA 1.605 63.769 62.100 0.106 0.000 1.142 342 T CB -0.526 68.397 68.868 0.091 0.000 0.866 342 T HN 0.317 nan 8.240 nan 0.000 0.444 343 T N 2.503 117.114 114.554 0.094 0.000 2.684 343 T HA -0.074 4.277 4.350 0.001 0.000 0.267 343 T C 1.885 176.573 174.700 -0.021 0.000 1.036 343 T CA 0.995 63.132 62.100 0.062 0.000 1.148 343 T CB -0.491 68.439 68.868 0.105 0.000 0.863 343 T HN 0.135 nan 8.240 nan 0.000 0.436 344 L N 1.350 122.532 121.223 -0.068 0.000 2.017 344 L HA -0.006 4.335 4.340 0.001 0.000 0.208 344 L C 2.428 179.048 176.870 -0.418 0.000 1.073 344 L CA 1.527 56.137 54.840 -0.382 0.000 0.745 344 L CB -0.807 40.853 42.059 -0.665 0.000 0.894 344 L HN 0.082 nan 8.230 nan 0.000 0.432 345 V N 0.378 120.247 119.914 -0.076 0.000 2.427 345 V HA -0.248 3.873 4.120 0.001 0.000 0.248 345 V C 2.392 178.517 176.094 0.052 0.000 1.051 345 V CA 1.689 64.061 62.300 0.121 0.000 1.048 345 V CB -0.973 30.946 31.823 0.160 0.000 0.666 345 V HN 0.510 nan 8.190 nan 0.000 0.456 346 N N 0.701 119.397 118.700 -0.006 0.000 2.166 346 N HA -0.129 4.611 4.740 0.001 0.000 0.186 346 N C 1.891 177.370 175.510 -0.052 0.000 1.019 346 N CA 1.674 54.723 53.050 -0.002 0.000 0.856 346 N CB -0.470 38.026 38.487 0.015 0.000 0.993 346 N HN 0.502 nan 8.380 nan 0.000 0.426 347 A N 0.490 123.198 122.820 -0.187 0.000 1.898 347 A HA -0.076 4.245 4.320 0.001 0.000 0.216 347 A C 1.916 179.252 177.584 -0.414 0.000 1.181 347 A CA 0.924 52.695 52.037 -0.442 0.000 0.620 347 A CB -0.799 17.813 19.000 -0.646 0.000 0.819 347 A HN 0.131 nan 8.150 nan 0.000 0.442 348 F N 0.489 120.328 119.950 -0.185 0.000 2.095 348 F HA -0.154 4.374 4.527 0.002 0.000 0.298 348 F C 2.255 177.997 175.800 -0.096 0.000 1.104 348 F CA 1.646 59.597 58.000 -0.083 0.000 1.232 348 F CB -0.669 38.393 39.000 0.104 0.000 0.987 348 F HN 0.165 nan 8.300 nan 0.000 0.475 349 K N -0.339 120.130 120.400 0.115 0.000 2.147 349 K HA -0.218 4.103 4.320 0.001 0.000 0.205 349 K C 1.734 178.348 176.600 0.025 0.000 1.049 349 K CA 1.725 58.036 56.287 0.041 0.000 0.936 349 K CB -0.376 32.143 32.500 0.032 0.000 0.722 349 K HN 0.193 nan 8.250 nan 0.000 0.446 350 D N 0.735 121.147 120.400 0.020 0.000 2.123 350 D HA -0.070 4.571 4.640 0.001 0.000 0.200 350 D C 1.745 178.085 176.300 0.067 0.000 0.976 350 D CA 0.709 54.749 54.000 0.067 0.000 0.831 350 D CB 0.108 41.014 40.800 0.178 0.000 0.974 350 D HN 0.026 nan 8.370 nan 0.000 0.469 351 L N 0.222 121.446 121.223 0.001 0.000 2.079 351 L HA -0.196 4.145 4.340 0.001 0.000 0.210 351 L C 2.612 179.501 176.870 0.033 0.000 1.081 351 L CA 1.218 56.077 54.840 0.030 0.000 0.752 351 L CB -0.495 41.569 42.059 0.007 0.000 0.896 351 L HN 0.204 nan 8.230 nan 0.000 0.433 352 Q N 0.409 120.217 119.800 0.014 0.000 2.084 352 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 352 Q C 2.171 178.171 176.000 -0.000 0.000 0.978 352 Q CA 1.484 57.279 55.803 -0.013 0.000 0.844 352 Q CB 0.128 28.838 28.738 -0.046 0.000 0.898 352 Q HN 0.414 nan 8.270 nan 0.000 0.426 353 K N -0.085 120.323 120.400 0.014 0.000 2.147 353 K HA -0.128 4.193 4.320 0.001 0.000 0.205 353 K C 1.978 178.592 176.600 0.023 0.000 1.049 353 K CA 1.191 57.489 56.287 0.017 0.000 0.936 353 K CB -0.012 32.503 32.500 0.026 0.000 0.722 353 K HN 0.163 nan 8.250 nan 0.000 0.446 354 R N 0.476 120.999 120.500 0.037 0.000 2.307 354 R HA 0.034 4.375 4.340 0.001 0.000 0.199 354 R C 0.537 176.854 176.300 0.029 0.000 1.000 354 R CA 0.250 56.374 56.100 0.040 0.000 1.023 354 R CB -0.209 30.130 30.300 0.065 0.000 0.908 354 R HN 0.326 nan 8.270 nan 0.000 0.473 355 N N -0.130 118.582 118.700 0.020 0.000 2.901 355 N HA -0.203 4.538 4.740 0.001 0.000 0.248 355 N C 0.564 176.085 175.510 0.019 0.000 1.044 355 N CA 0.253 53.310 53.050 0.012 0.000 0.847 355 N CB -0.796 37.697 38.487 0.011 0.000 1.127 355 N HN 0.281 nan 8.380 nan 0.000 0.562 356 L N 0.443 121.684 121.223 0.030 0.000 2.156 356 L HA 0.107 4.448 4.340 0.001 0.000 0.208 356 L C 0.910 177.802 176.870 0.036 0.000 1.095 356 L CA 1.173 56.038 54.840 0.040 0.000 0.770 356 L CB 0.166 42.259 42.059 0.056 0.000 0.914 356 L HN 0.369 nan 8.230 nan 0.000 0.439 357 L N 0.000 121.234 121.223 0.018 0.000 2.949 357 L HA 0.000 4.341 4.340 0.001 0.000 0.249 357 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 357 L CB 0.000 42.069 42.059 0.017 0.000 0.961 357 L HN 0.000 nan 8.230 nan 0.000 0.502