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 1j4e_1_D DATA FIRST_RESID 4 DATA SEQUENCE HPALTPEQKK ELSDIAHRIV APGKGILAAD ESTGSIAKRL QSIGTENTEE DATA SEQUENCE NRRFYRQLLL TADDRVNPAI GGVILFHETL YQKADDGRPF PQVIKSKGGV DATA SEQUENCE VGIKVDKGVV PLAGTNGETT TQGLDGLSER CAQYKKDGAD FAKWRCVLKI DATA SEQUENCE GEHTPSALAI MENANVLARY ASICQQNGIV PIVEPEILPD GDHDLKRCQY DATA SEQUENCE VTEKVLAAVY KALSDHHIYL EGTLLKPNMV TPGHAATQKY SHEEIAMATV DATA SEQUENCE TALRRTVPPA VTGVTFLSGG QSEEEASINL NAINKAPLLK PWALTFSYGR DATA SEQUENCE ALQASALKAW GGKKENLKAA QEEYVKRALA NSLAAQGKYT P 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 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.251 175.328 -0.128 0.000 0.993 4 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 4 H CB 0.000 29.696 29.762 -0.110 0.000 1.292 5 P HA -0.083 nan 4.420 nan 0.000 0.255 5 P C 0.803 178.075 177.300 -0.046 0.000 1.132 5 P CA 0.649 63.710 63.100 -0.066 0.000 0.766 5 P CB 0.791 32.448 31.700 -0.071 0.000 0.715 6 A N 4.105 126.897 122.820 -0.048 0.000 2.067 6 A HA 0.129 4.450 4.320 0.001 0.000 0.217 6 A C 1.084 178.653 177.584 -0.025 0.000 1.156 6 A CA 0.725 52.751 52.037 -0.018 0.000 0.683 6 A CB -0.065 18.949 19.000 0.024 0.000 0.808 6 A HN 0.584 nan 8.150 nan 0.000 0.455 7 L N -0.582 120.606 121.223 -0.059 0.000 2.393 7 L HA 0.401 4.741 4.340 0.001 0.000 0.260 7 L C 0.126 176.929 176.870 -0.112 0.000 1.002 7 L CA -0.852 53.931 54.840 -0.094 0.000 0.818 7 L CB 2.438 44.404 42.059 -0.156 0.000 1.369 7 L HN 0.211 nan 8.230 nan 0.000 0.412 8 T N -2.477 112.016 114.554 -0.101 0.000 2.881 8 T HA 0.355 4.706 4.350 0.001 0.000 0.278 8 T C -2.151 172.476 174.700 -0.122 0.000 0.982 8 T CA -1.769 60.276 62.100 -0.092 0.000 0.989 8 T CB 1.584 70.415 68.868 -0.062 0.000 1.058 8 T HN 0.288 nan 8.240 nan 0.000 0.529 9 P HA -0.064 nan 4.420 nan 0.000 0.215 9 P C 1.223 178.469 177.300 -0.089 0.000 1.153 9 P CA 1.003 64.043 63.100 -0.101 0.000 0.853 9 P CB 0.030 31.692 31.700 -0.064 0.000 0.788 10 E N -0.409 119.752 120.200 -0.064 0.000 2.085 10 E HA -0.202 4.149 4.350 0.001 0.000 0.194 10 E C 2.123 178.694 176.600 -0.049 0.000 0.994 10 E CA 1.286 57.659 56.400 -0.045 0.000 0.801 10 E CB -0.857 28.824 29.700 -0.032 0.000 0.743 10 E HN 0.416 nan 8.360 nan 0.000 0.453 11 Q N 0.354 120.112 119.800 -0.069 0.000 2.083 11 Q HA -0.062 4.278 4.340 0.001 0.000 0.198 11 Q C 2.062 178.003 176.000 -0.098 0.000 0.969 11 Q CA 1.067 56.831 55.803 -0.066 0.000 0.838 11 Q CB -0.094 28.602 28.738 -0.071 0.000 0.900 11 Q HN 0.182 nan 8.270 nan 0.000 0.436 12 K N 1.033 121.299 120.400 -0.224 0.000 2.032 12 K HA -0.194 4.127 4.320 0.001 0.000 0.209 12 K C 2.109 178.683 176.600 -0.043 0.000 1.048 12 K CA 1.212 57.249 56.287 -0.416 0.000 0.927 12 K CB -0.133 31.900 32.500 -0.779 0.000 0.712 12 K HN 0.047 nan 8.250 nan 0.000 0.441 13 K N 1.511 121.893 120.400 -0.029 0.000 2.063 13 K HA -0.232 4.088 4.320 0.001 0.000 0.208 13 K C 2.120 178.752 176.600 0.053 0.000 1.048 13 K CA 1.673 57.980 56.287 0.032 0.000 0.928 13 K CB 0.024 32.524 32.500 -0.000 0.000 0.713 13 K HN 0.168 nan 8.250 nan 0.000 0.442 14 E N 0.621 120.842 120.200 0.036 0.000 2.077 14 E HA -0.200 4.151 4.350 0.001 0.000 0.193 14 E C 2.100 178.751 176.600 0.085 0.000 0.989 14 E CA 1.055 57.483 56.400 0.048 0.000 0.800 14 E CB -0.060 29.660 29.700 0.032 0.000 0.746 14 E HN 0.334 nan 8.360 nan 0.000 0.452 15 L N 0.449 121.742 121.223 0.115 0.000 2.017 15 L HA -0.172 4.169 4.340 0.001 0.000 0.208 15 L C 2.860 179.845 176.870 0.191 0.000 1.073 15 L CA 1.303 56.239 54.840 0.161 0.000 0.745 15 L CB -0.550 41.642 42.059 0.221 0.000 0.894 15 L HN 0.195 nan 8.230 nan 0.000 0.432 16 S N -0.231 115.626 115.700 0.262 0.000 2.356 16 S HA -0.222 4.249 4.470 0.001 0.000 0.223 16 S C 1.670 176.433 174.600 0.271 0.000 1.032 16 S CA 1.766 60.134 58.200 0.279 0.000 1.005 16 S CB -0.249 63.113 63.200 0.269 0.000 0.867 16 S HN 0.388 nan 8.310 nan 0.000 0.449 17 D N 1.318 121.795 120.400 0.127 0.000 2.104 17 D HA -0.087 4.554 4.640 0.001 0.000 0.194 17 D C 1.933 178.299 176.300 0.109 0.000 0.994 17 D CA 1.404 55.449 54.000 0.074 0.000 0.830 17 D CB -0.526 40.294 40.800 0.034 0.000 0.959 17 D HN 0.480 nan 8.370 nan 0.000 0.452 18 I N 1.134 121.764 120.570 0.099 0.000 2.163 18 I HA -0.294 3.877 4.170 0.001 0.000 0.243 18 I C 2.519 178.663 176.117 0.045 0.000 1.085 18 I CA 1.165 62.512 61.300 0.079 0.000 1.347 18 I CB -0.325 37.731 38.000 0.093 0.000 1.044 18 I HN -0.063 nan 8.210 nan 0.000 0.408 19 A N 0.431 123.282 122.820 0.053 0.000 1.883 19 A HA -0.280 4.041 4.320 0.001 0.000 0.217 19 A C 2.080 179.606 177.584 -0.097 0.000 1.186 19 A CA 2.077 54.081 52.037 -0.055 0.000 0.624 19 A CB -1.123 17.837 19.000 -0.067 0.000 0.822 19 A HN 0.446 nan 8.150 nan 0.000 0.444 20 H N -1.170 117.867 119.070 -0.054 0.000 2.387 20 H HA -0.047 4.509 4.556 0.001 0.000 0.299 20 H C 2.199 177.492 175.328 -0.058 0.000 1.090 20 H CA 1.643 57.660 56.048 -0.051 0.000 1.332 20 H CB -0.129 29.617 29.762 -0.026 0.000 1.386 20 H HN 0.474 nan 8.280 nan 0.000 0.516 21 R N 0.494 121.040 120.500 0.076 0.000 2.091 21 R HA -0.115 4.226 4.340 0.001 0.000 0.238 21 R C 1.998 178.273 176.300 -0.043 0.000 1.136 21 R CA 1.557 57.670 56.100 0.021 0.000 0.959 21 R CB -0.261 30.055 30.300 0.027 0.000 0.856 21 R HN 0.302 nan 8.270 nan 0.000 0.437 22 I N 0.502 121.011 120.570 -0.101 0.000 2.208 22 I HA -0.219 3.952 4.170 0.001 0.000 0.245 22 I C 1.761 177.746 176.117 -0.221 0.000 1.097 22 I CA 1.251 62.431 61.300 -0.201 0.000 1.363 22 I CB -0.072 37.710 38.000 -0.365 0.000 1.051 22 I HN 0.148 nan 8.210 nan 0.000 0.413 23 V N -1.540 118.255 119.914 -0.198 0.000 3.177 23 V HA 0.538 4.659 4.120 0.001 0.000 0.342 23 V C 0.960 176.988 176.094 -0.110 0.000 1.379 23 V CA -0.657 61.528 62.300 -0.193 0.000 1.191 23 V CB -1.045 30.648 31.823 -0.217 0.000 1.167 23 V HN 0.174 nan 8.190 nan 0.000 0.471 24 A N 1.574 124.354 122.820 -0.068 0.000 2.577 24 A HA 0.367 4.687 4.320 0.001 0.000 0.233 24 A C -1.850 175.722 177.584 -0.020 0.000 1.076 24 A CA -0.405 51.619 52.037 -0.021 0.000 0.767 24 A CB -0.846 18.151 19.000 -0.005 0.000 1.017 24 A HN 0.514 nan 8.150 nan 0.000 0.511 25 P HA 0.138 nan 4.420 nan 0.000 0.259 25 P C 1.054 178.364 177.300 0.018 0.000 1.163 25 P CA 2.156 65.264 63.100 0.013 0.000 0.760 25 P CB 0.217 31.928 31.700 0.019 0.000 0.762 26 G N 2.097 110.917 108.800 0.033 0.000 2.184 26 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 26 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 26 G C 0.091 175.033 174.900 0.069 0.000 0.975 26 G CA 0.058 45.192 45.100 0.057 0.000 0.642 26 G HN 0.538 nan 8.290 nan 0.000 0.536 27 K N 0.213 120.617 120.400 0.007 0.000 2.118 27 K HA 0.653 4.974 4.320 0.001 0.000 0.254 27 K C 0.553 177.005 176.600 -0.247 0.000 0.961 27 K CA -0.076 56.181 56.287 -0.049 0.000 0.876 27 K CB 1.870 34.326 32.500 -0.074 0.000 1.077 27 K HN 0.357 nan 8.250 nan 0.000 0.440 28 G N 1.071 109.561 108.800 -0.517 0.000 2.921 28 G HA2 0.621 4.582 3.960 0.001 0.000 0.291 28 G HA3 0.621 4.582 3.960 0.001 0.000 0.291 28 G C -1.226 173.105 174.900 -0.949 0.000 1.370 28 G CA -0.796 43.443 45.100 -1.434 0.000 0.847 28 G HN 0.445 nan 8.290 nan 0.000 0.532 29 I N 0.160 120.149 120.570 -0.969 0.000 2.530 29 I HA 0.392 4.563 4.170 0.001 0.000 0.297 29 I C -0.978 175.122 176.117 -0.028 0.000 1.011 29 I CA -0.822 60.280 61.300 -0.331 0.000 1.107 29 I CB 2.165 40.017 38.000 -0.247 0.000 1.285 29 I HN 0.295 nan 8.210 nan 0.000 0.436 30 L N 6.279 127.563 121.223 0.103 0.000 2.262 30 L HA 0.608 4.948 4.340 0.001 0.000 0.288 30 L C 0.088 177.023 176.870 0.108 0.000 1.035 30 L CA -0.113 54.835 54.840 0.179 0.000 0.820 30 L CB 0.971 43.132 42.059 0.170 0.000 1.204 30 L HN 0.668 nan 8.230 nan 0.000 0.424 31 A N 4.970 127.867 122.820 0.129 0.000 2.807 31 A HA 0.656 4.977 4.320 0.001 0.000 0.307 31 A C 0.726 178.338 177.584 0.047 0.000 1.532 31 A CA 0.155 52.249 52.037 0.095 0.000 1.215 31 A CB -0.276 18.799 19.000 0.125 0.000 1.127 31 A HN 1.038 nan 8.150 nan 0.000 0.543 32 A N 2.566 125.379 122.820 -0.012 0.000 2.842 32 A HA 0.315 4.636 4.320 0.001 0.000 0.298 32 A C 0.641 178.207 177.584 -0.030 0.000 1.293 32 A CA 0.178 52.177 52.037 -0.063 0.000 0.959 32 A CB -0.189 18.699 19.000 -0.187 0.000 1.119 32 A HN 0.725 nan 8.150 nan 0.000 0.564 33 D N -0.431 119.977 120.400 0.012 0.000 2.370 33 D HA 0.059 4.700 4.640 0.001 0.000 0.230 33 D C -0.548 175.764 176.300 0.021 0.000 1.143 33 D CA -0.166 53.869 54.000 0.059 0.000 0.834 33 D CB -0.003 40.835 40.800 0.063 0.000 0.944 33 D HN 0.290 nan 8.370 nan 0.000 0.504 34 E N 1.246 121.423 120.200 -0.038 0.000 2.465 34 E HA 0.085 4.436 4.350 0.001 0.000 0.260 34 E C 0.717 177.090 176.600 -0.379 0.000 0.980 34 E CA -0.033 56.291 56.400 -0.127 0.000 0.927 34 E CB 0.697 30.356 29.700 -0.067 0.000 0.934 34 E HN 0.301 nan 8.360 nan 0.000 0.459 35 S N 1.592 116.958 115.700 -0.557 0.000 2.626 35 S HA 0.072 4.542 4.470 0.001 0.000 0.257 35 S C 1.089 175.251 174.600 -0.731 0.000 1.288 35 S CA -0.183 57.300 58.200 -1.196 0.000 0.980 35 S CB 0.705 63.494 63.200 -0.686 0.000 0.975 35 S HN 0.528 nan 8.310 nan 0.000 0.577 36 T N 0.543 114.715 114.554 -0.637 0.000 2.759 36 T HA -0.009 4.342 4.350 0.001 0.000 0.269 36 T C 1.984 176.598 174.700 -0.144 0.000 1.042 36 T CA 1.488 63.454 62.100 -0.223 0.000 1.140 36 T CB -1.194 67.644 68.868 -0.050 0.000 0.864 36 T HN 0.834 nan 8.240 nan 0.000 0.455 37 G N 1.190 109.900 108.800 -0.151 0.000 2.394 37 G HA2 -0.137 3.824 3.960 0.001 0.000 0.215 37 G HA3 -0.137 3.824 3.960 0.001 0.000 0.215 37 G C 1.857 176.700 174.900 -0.094 0.000 1.165 37 G CA 0.886 45.929 45.100 -0.095 0.000 0.784 37 G HN 0.528 nan 8.290 nan 0.000 0.535 38 S N 0.741 116.364 115.700 -0.129 0.000 2.345 38 S HA -0.114 4.357 4.470 0.001 0.000 0.220 38 S C 2.180 176.737 174.600 -0.071 0.000 1.031 38 S CA 0.981 59.123 58.200 -0.096 0.000 0.996 38 S CB -0.305 62.829 63.200 -0.111 0.000 0.882 38 S HN 0.225 nan 8.310 nan 0.000 0.445 39 I N 2.324 122.841 120.570 -0.087 0.000 2.423 39 I HA -0.127 4.044 4.170 0.001 0.000 0.254 39 I C 2.204 178.305 176.117 -0.027 0.000 1.151 39 I CA 0.506 61.784 61.300 -0.037 0.000 1.421 39 I CB -0.812 37.176 38.000 -0.020 0.000 1.079 39 I HN 0.219 nan 8.210 nan 0.000 0.431 40 A N 0.430 123.227 122.820 -0.038 0.000 1.902 40 A HA -0.205 4.116 4.320 0.001 0.000 0.217 40 A C 2.286 179.853 177.584 -0.028 0.000 1.181 40 A CA 1.627 53.649 52.037 -0.025 0.000 0.623 40 A CB -0.528 18.455 19.000 -0.028 0.000 0.818 40 A HN 0.361 nan 8.150 nan 0.000 0.443 41 K N -0.371 120.009 120.400 -0.032 0.000 2.032 41 K HA -0.131 4.190 4.320 0.001 0.000 0.209 41 K C 2.096 178.678 176.600 -0.030 0.000 1.048 41 K CA 1.071 57.341 56.287 -0.029 0.000 0.927 41 K CB -0.455 32.029 32.500 -0.026 0.000 0.712 41 K HN 0.321 nan 8.250 nan 0.000 0.441 42 R N 1.172 121.654 120.500 -0.029 0.000 2.097 42 R HA -0.070 4.270 4.340 0.001 0.000 0.236 42 R C 2.594 178.860 176.300 -0.056 0.000 1.135 42 R CA 1.218 57.296 56.100 -0.036 0.000 0.934 42 R CB -1.214 29.066 30.300 -0.034 0.000 0.846 42 R HN 0.254 nan 8.270 nan 0.000 0.431 43 L N 0.982 122.174 121.223 -0.052 0.000 2.079 43 L HA -0.232 4.109 4.340 0.001 0.000 0.210 43 L C 2.882 179.709 176.870 -0.072 0.000 1.081 43 L CA 1.511 56.317 54.840 -0.056 0.000 0.752 43 L CB -0.576 41.477 42.059 -0.010 0.000 0.896 43 L HN 0.340 nan 8.230 nan 0.000 0.433 44 Q N 0.655 120.424 119.800 -0.052 0.000 2.030 44 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 44 Q C 2.204 178.168 176.000 -0.059 0.000 0.986 44 Q CA 2.504 58.276 55.803 -0.052 0.000 0.843 44 Q CB -0.122 28.594 28.738 -0.038 0.000 0.904 44 Q HN 0.576 nan 8.270 nan 0.000 0.420 45 S N 0.393 116.062 115.700 -0.052 0.000 2.520 45 S HA -0.135 4.335 4.470 0.001 0.000 0.249 45 S C 1.407 175.968 174.600 -0.064 0.000 0.983 45 S CA 1.097 59.268 58.200 -0.049 0.000 0.958 45 S CB -0.697 62.481 63.200 -0.035 0.000 0.750 45 S HN 0.628 nan 8.310 nan 0.000 0.527 46 I N -4.106 116.408 120.570 -0.094 0.000 3.376 46 I HA 0.592 4.763 4.170 0.001 0.000 0.326 46 I C 0.608 176.625 176.117 -0.168 0.000 1.538 46 I CA -0.489 60.732 61.300 -0.133 0.000 0.989 46 I CB -0.057 37.841 38.000 -0.170 0.000 1.413 46 I HN 0.096 nan 8.210 nan 0.000 0.547 47 G N 2.030 110.756 108.800 -0.123 0.000 2.424 47 G HA2 -0.235 3.726 3.960 0.001 0.000 0.294 47 G HA3 -0.235 3.726 3.960 0.001 0.000 0.294 47 G C -0.032 174.776 174.900 -0.153 0.000 0.939 47 G CA 0.983 46.012 45.100 -0.118 0.000 1.143 47 G HN 0.555 nan 8.290 nan 0.000 0.507 48 T N 0.183 114.641 114.554 -0.161 0.000 2.812 48 T HA 0.400 4.751 4.350 0.001 0.000 0.282 48 T C 0.164 174.814 174.700 -0.083 0.000 0.990 48 T CA -0.620 61.374 62.100 -0.177 0.000 0.960 48 T CB 1.949 70.637 68.868 -0.299 0.000 0.948 48 T HN 0.400 nan 8.240 nan 0.000 0.438 49 E N 2.161 122.328 120.200 -0.055 0.000 2.413 49 E HA -0.023 4.328 4.350 0.001 0.000 0.263 49 E C 0.073 176.683 176.600 0.018 0.000 1.015 49 E CA -0.136 56.254 56.400 -0.017 0.000 0.916 49 E CB 0.380 30.074 29.700 -0.009 0.000 0.947 49 E HN 0.418 nan 8.360 nan 0.000 0.440 50 N N 2.957 121.669 118.700 0.021 0.000 2.968 50 N HA 0.013 4.753 4.740 0.001 0.000 0.271 50 N C -0.989 174.557 175.510 0.059 0.000 1.174 50 N CA -0.125 52.952 53.050 0.044 0.000 1.096 50 N CB 0.168 38.670 38.487 0.025 0.000 1.403 50 N HN 0.365 nan 8.380 nan 0.000 0.522 51 T N -1.830 112.772 114.554 0.080 0.000 2.923 51 T HA 0.266 4.617 4.350 0.001 0.000 0.281 51 T C 1.005 175.775 174.700 0.116 0.000 0.995 51 T CA -0.696 61.455 62.100 0.085 0.000 0.985 51 T CB 1.545 70.460 68.868 0.079 0.000 1.114 51 T HN 0.365 nan 8.240 nan 0.000 0.548 52 E N -0.147 120.121 120.200 0.114 0.000 2.072 52 E HA -0.163 4.188 4.350 0.001 0.000 0.190 52 E C 1.859 178.557 176.600 0.164 0.000 0.982 52 E CA 0.999 57.481 56.400 0.138 0.000 0.803 52 E CB -0.071 29.703 29.700 0.124 0.000 0.755 52 E HN 0.748 nan 8.360 nan 0.000 0.453 53 E N 1.163 121.452 120.200 0.148 0.000 2.085 53 E HA -0.204 4.147 4.350 0.001 0.000 0.194 53 E C 1.741 178.488 176.600 0.244 0.000 0.994 53 E CA 1.576 58.080 56.400 0.173 0.000 0.801 53 E CB -0.307 29.469 29.700 0.127 0.000 0.743 53 E HN 0.240 nan 8.360 nan 0.000 0.453 54 N N 0.310 119.151 118.700 0.236 0.000 2.166 54 N HA -0.126 4.615 4.740 0.001 0.000 0.186 54 N C 1.846 177.586 175.510 0.384 0.000 1.019 54 N CA 1.127 54.385 53.050 0.346 0.000 0.856 54 N CB -0.216 38.442 38.487 0.284 0.000 0.993 54 N HN 0.216 nan 8.380 nan 0.000 0.426 55 R N 0.743 121.410 120.500 0.277 0.000 2.066 55 R HA -0.008 4.333 4.340 0.001 0.000 0.232 55 R C 2.311 178.752 176.300 0.235 0.000 1.131 55 R CA 0.768 57.019 56.100 0.251 0.000 0.955 55 R CB -0.264 30.154 30.300 0.197 0.000 0.851 55 R HN 0.223 nan 8.270 nan 0.000 0.432 56 R N 0.253 120.908 120.500 0.258 0.000 2.083 56 R HA -0.188 4.152 4.340 0.001 0.000 0.237 56 R C 2.150 178.614 176.300 0.272 0.000 1.137 56 R CA 1.689 57.974 56.100 0.309 0.000 0.951 56 R CB -0.372 30.102 30.300 0.290 0.000 0.851 56 R HN 0.153 nan 8.270 nan 0.000 0.434 57 F N 0.353 120.383 119.950 0.133 0.000 2.134 57 F HA -0.259 4.269 4.527 0.001 0.000 0.299 57 F C 2.041 177.764 175.800 -0.128 0.000 1.097 57 F CA 1.582 59.615 58.000 0.054 0.000 1.264 57 F CB -0.539 38.528 39.000 0.111 0.000 1.001 57 F HN 0.096 nan 8.300 nan 0.000 0.479 58 Y N 1.009 121.126 120.300 -0.305 0.000 2.163 58 Y HA -0.141 4.409 4.550 0.001 0.000 0.288 58 Y C 2.462 178.052 175.900 -0.517 0.000 1.136 58 Y CA 1.700 59.415 58.100 -0.642 0.000 1.147 58 Y CB -0.656 37.527 38.460 -0.462 0.000 0.987 58 Y HN -0.122 nan 8.280 nan 0.000 0.509 59 R N 0.536 120.746 120.500 -0.483 0.000 2.096 59 R HA -0.166 4.174 4.340 0.001 0.000 0.235 59 R C 2.426 178.273 176.300 -0.755 0.000 1.127 59 R CA 1.666 57.352 56.100 -0.691 0.000 0.968 59 R CB -0.843 29.074 30.300 -0.639 0.000 0.861 59 R HN 0.611 nan 8.270 nan 0.000 0.440 60 Q N 0.366 119.873 119.800 -0.488 0.000 2.050 60 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 60 Q C 2.025 177.763 176.000 -0.436 0.000 0.980 60 Q CA 1.739 57.391 55.803 -0.253 0.000 0.840 60 Q CB -0.281 28.439 28.738 -0.030 0.000 0.898 60 Q HN 0.430 nan 8.270 nan 0.000 0.424 61 L N 0.318 121.138 121.223 -0.672 0.000 2.051 61 L HA -0.250 4.090 4.340 0.001 0.000 0.214 61 L C 2.158 178.722 176.870 -0.509 0.000 1.076 61 L CA 1.477 55.927 54.840 -0.649 0.000 0.758 61 L CB -0.159 41.404 42.059 -0.828 0.000 0.890 61 L HN 0.371 nan 8.230 nan 0.000 0.433 62 L N -0.972 119.848 121.223 -0.672 0.000 2.127 62 L HA -0.149 4.191 4.340 0.001 0.000 0.203 62 L C 2.403 178.970 176.870 -0.504 0.000 1.080 62 L CA 0.689 55.084 54.840 -0.741 0.000 0.768 62 L CB -0.332 41.138 42.059 -0.982 0.000 0.924 62 L HN 0.281 nan 8.230 nan 0.000 0.444 63 L N -0.274 120.685 121.223 -0.440 0.000 2.362 63 L HA -0.092 4.249 4.340 0.001 0.000 0.219 63 L C 1.809 178.611 176.870 -0.114 0.000 1.134 63 L CA 1.299 55.979 54.840 -0.267 0.000 0.807 63 L CB -0.647 41.205 42.059 -0.345 0.000 0.927 63 L HN 0.428 nan 8.230 nan 0.000 0.447 64 T N -3.516 110.968 114.554 -0.116 0.000 3.215 64 T HA 0.488 4.839 4.350 0.001 0.000 0.271 64 T C 0.621 175.311 174.700 -0.016 0.000 1.012 64 T CA -0.138 61.937 62.100 -0.043 0.000 0.899 64 T CB 0.161 69.006 68.868 -0.039 0.000 1.089 64 T HN 0.125 nan 8.240 nan 0.000 0.552 65 A N 2.512 125.344 122.820 0.020 0.000 2.492 65 A HA 0.428 4.749 4.320 0.001 0.000 0.236 65 A C 0.624 178.238 177.584 0.050 0.000 1.078 65 A CA -0.244 51.836 52.037 0.071 0.000 0.773 65 A CB -0.322 18.808 19.000 0.216 0.000 1.023 65 A HN 0.774 nan 8.150 nan 0.000 0.504 66 D N 0.139 120.560 120.400 0.035 0.000 2.341 66 D HA -0.034 4.607 4.640 0.001 0.000 0.235 66 D C 0.115 176.426 176.300 0.018 0.000 1.265 66 D CA 0.217 54.231 54.000 0.022 0.000 0.888 66 D CB 0.355 41.165 40.800 0.017 0.000 1.192 66 D HN 0.434 nan 8.370 nan 0.000 0.462 67 D N -0.114 120.294 120.400 0.014 0.000 2.403 67 D HA -0.086 4.554 4.640 0.001 0.000 0.227 67 D C 1.627 177.929 176.300 0.003 0.000 0.995 67 D CA 0.464 54.471 54.000 0.012 0.000 0.928 67 D CB -0.068 40.739 40.800 0.012 0.000 0.887 67 D HN 0.417 nan 8.370 nan 0.000 0.529 68 R N 0.087 120.584 120.500 -0.005 0.000 2.148 68 R HA -0.037 4.304 4.340 0.001 0.000 0.227 68 R C 2.167 178.449 176.300 -0.030 0.000 1.103 68 R CA 0.220 56.311 56.100 -0.016 0.000 0.983 68 R CB -0.198 30.089 30.300 -0.022 0.000 0.874 68 R HN 0.023 nan 8.270 nan 0.000 0.451 69 V N 1.175 121.066 119.914 -0.039 0.000 3.041 69 V HA -0.122 3.999 4.120 0.001 0.000 0.260 69 V C 0.907 176.996 176.094 -0.008 0.000 1.105 69 V CA 1.163 63.426 62.300 -0.061 0.000 1.125 69 V CB -0.341 31.426 31.823 -0.094 0.000 0.730 69 V HN 0.301 nan 8.190 nan 0.000 0.479 70 N N 1.754 120.458 118.700 0.007 0.000 2.018 70 N HA -0.123 4.617 4.740 0.001 0.000 0.196 70 N C -0.636 174.885 175.510 0.017 0.000 1.043 70 N CA 2.373 55.433 53.050 0.017 0.000 0.856 70 N CB -1.538 36.958 38.487 0.015 0.000 1.042 70 N HN 0.460 nan 8.380 nan 0.000 0.423 71 P HA 0.063 nan 4.420 nan 0.000 0.230 71 P C 0.246 177.562 177.300 0.027 0.000 1.158 71 P CA 1.005 64.115 63.100 0.016 0.000 0.769 71 P CB 0.180 31.888 31.700 0.014 0.000 0.807 72 A N -0.409 122.432 122.820 0.034 0.000 2.044 72 A HA 0.150 4.471 4.320 0.001 0.000 0.213 72 A C 1.182 178.837 177.584 0.118 0.000 1.169 72 A CA 0.401 52.486 52.037 0.080 0.000 0.724 72 A CB -0.172 18.857 19.000 0.048 0.000 0.840 72 A HN 0.019 nan 8.150 nan 0.000 0.463 73 I N 1.208 121.821 120.570 0.070 0.000 2.307 73 I HA 0.245 4.415 4.170 0.001 0.000 0.287 73 I C 1.426 177.544 176.117 0.002 0.000 1.054 73 I CA -0.209 61.127 61.300 0.060 0.000 1.218 73 I CB 0.117 38.177 38.000 0.100 0.000 1.398 73 I HN 0.164 nan 8.210 nan 0.000 0.475 74 G N 4.564 113.322 108.800 -0.070 0.000 2.551 74 G HA2 0.315 4.276 3.960 0.001 0.000 0.216 74 G HA3 0.315 4.276 3.960 0.001 0.000 0.216 74 G C 0.660 175.527 174.900 -0.056 0.000 1.137 74 G CA 0.474 45.525 45.100 -0.082 0.000 0.798 74 G HN 0.723 nan 8.290 nan 0.000 0.536 75 G N -1.866 106.911 108.800 -0.039 0.000 2.547 75 G HA2 0.518 4.479 3.960 0.001 0.000 0.291 75 G HA3 0.518 4.479 3.960 0.001 0.000 0.291 75 G C -2.048 172.935 174.900 0.138 0.000 1.471 75 G CA 0.084 45.242 45.100 0.098 0.000 0.798 75 G HN 0.882 nan 8.290 nan 0.000 0.504 76 V N 0.851 120.890 119.914 0.209 0.000 2.668 76 V HA 0.732 4.852 4.120 0.001 0.000 0.304 76 V C -0.803 175.323 176.094 0.055 0.000 1.071 76 V CA -0.960 61.406 62.300 0.110 0.000 0.894 76 V CB 1.233 33.060 31.823 0.007 0.000 1.008 76 V HN 0.751 nan 8.190 nan 0.000 0.425 77 I N 6.978 127.584 120.570 0.061 0.000 2.395 77 I HA 0.431 4.602 4.170 0.001 0.000 0.289 77 I C -0.186 175.871 176.117 -0.099 0.000 1.023 77 I CA -0.236 61.027 61.300 -0.062 0.000 1.350 77 I CB 1.154 39.184 38.000 0.051 0.000 1.409 77 I HN 0.453 nan 8.210 nan 0.000 0.507 78 L N 5.308 126.432 121.223 -0.166 0.000 2.319 78 L HA 0.526 4.867 4.340 0.001 0.000 0.267 78 L C -0.496 176.344 176.870 -0.050 0.000 1.011 78 L CA -0.783 53.984 54.840 -0.122 0.000 0.818 78 L CB 2.033 43.980 42.059 -0.187 0.000 1.316 78 L HN 0.404 nan 8.230 nan 0.000 0.432 79 F N -0.213 119.671 119.950 -0.109 0.000 2.378 79 F HA 0.245 4.773 4.527 0.001 0.000 0.325 79 F C 1.436 177.237 175.800 0.001 0.000 1.097 79 F CA -0.070 57.906 58.000 -0.041 0.000 1.079 79 F CB 0.842 39.843 39.000 0.002 0.000 1.240 79 F HN 0.536 nan 8.300 nan 0.000 0.519 80 H N 1.774 120.242 119.070 -1.004 0.000 2.267 80 H HA -0.253 4.304 4.556 0.001 0.000 0.291 80 H C 2.170 177.390 175.328 -0.179 0.000 1.094 80 H CA 2.749 58.475 56.048 -0.536 0.000 1.227 80 H CB -0.163 29.263 29.762 -0.561 0.000 1.351 80 H HN 0.825 nan 8.280 nan 0.000 0.483 81 E N -0.920 119.213 120.200 -0.113 0.000 2.035 81 E HA -0.240 4.111 4.350 0.001 0.000 0.204 81 E C 2.080 178.774 176.600 0.156 0.000 1.025 81 E CA 2.336 58.839 56.400 0.172 0.000 0.835 81 E CB -0.271 29.641 29.700 0.353 0.000 0.764 81 E HN 0.593 nan 8.360 nan 0.000 0.457 82 T N 1.691 116.345 114.554 0.166 0.000 2.699 82 T HA -0.222 4.129 4.350 0.001 0.000 0.268 82 T C 1.828 176.594 174.700 0.110 0.000 1.036 82 T CA 1.419 63.618 62.100 0.166 0.000 1.147 82 T CB -0.456 68.429 68.868 0.028 0.000 0.862 82 T HN 0.203 nan 8.240 nan 0.000 0.446 83 L N 0.095 121.235 121.223 -0.137 0.000 2.263 83 L HA -0.104 4.237 4.340 0.001 0.000 0.216 83 L C 1.063 177.626 176.870 -0.510 0.000 1.111 83 L CA 1.645 56.262 54.840 -0.370 0.000 0.773 83 L CB -0.515 41.158 42.059 -0.643 0.000 0.906 83 L HN 0.328 nan 8.230 nan 0.000 0.439 84 Y N -1.264 119.010 120.300 -0.044 0.000 2.636 84 Y HA 0.353 4.903 4.550 0.001 0.000 0.260 84 Y C 0.832 176.714 175.900 -0.030 0.000 1.177 84 Y CA -0.679 57.389 58.100 -0.052 0.000 1.209 84 Y CB -0.090 38.310 38.460 -0.099 0.000 1.166 84 Y HN 0.243 nan 8.280 nan 0.000 0.531 85 Q N 0.557 120.416 119.800 0.098 0.000 2.180 85 Q HA 0.516 4.857 4.340 0.001 0.000 0.241 85 Q C -0.572 175.129 176.000 -0.497 0.000 0.970 85 Q CA -0.858 54.918 55.803 -0.046 0.000 0.919 85 Q CB 1.777 30.627 28.738 0.187 0.000 1.222 85 Q HN 0.129 nan 8.270 nan 0.000 0.482 86 K N -0.119 119.891 120.400 -0.650 0.000 2.435 86 K HA 0.666 4.986 4.320 0.001 0.000 0.251 86 K C -1.138 174.968 176.600 -0.824 0.000 0.954 86 K CA -0.740 55.104 56.287 -0.738 0.000 0.820 86 K CB 1.971 34.283 32.500 -0.314 0.000 1.292 86 K HN 0.626 nan 8.250 nan 0.000 0.436 87 A N 0.885 123.320 122.820 -0.642 0.000 2.296 87 A HA 0.115 4.436 4.320 0.001 0.000 0.264 87 A C 0.451 177.960 177.584 -0.126 0.000 1.097 87 A CA -0.229 51.646 52.037 -0.270 0.000 0.811 87 A CB 0.090 19.046 19.000 -0.073 0.000 1.072 87 A HN 0.843 nan 8.150 nan 0.000 0.495 88 D N 0.408 120.793 120.400 -0.026 0.000 2.172 88 D HA -0.203 4.438 4.640 0.001 0.000 0.196 88 D C 1.096 177.389 176.300 -0.012 0.000 0.999 88 D CA 2.176 56.179 54.000 0.005 0.000 0.856 88 D CB -0.405 40.426 40.800 0.052 0.000 0.934 88 D HN 0.835 nan 8.370 nan 0.000 0.453 89 D N -1.300 119.089 120.400 -0.018 0.000 2.371 89 D HA 0.147 4.788 4.640 0.001 0.000 0.234 89 D C 1.488 177.768 176.300 -0.033 0.000 1.049 89 D CA 0.818 54.809 54.000 -0.016 0.000 0.907 89 D CB -0.043 40.752 40.800 -0.008 0.000 0.891 89 D HN 0.217 nan 8.370 nan 0.000 0.531 90 G N 0.199 108.964 108.800 -0.059 0.000 2.253 90 G HA2 -0.368 3.593 3.960 0.001 0.000 0.251 90 G HA3 -0.368 3.593 3.960 0.001 0.000 0.251 90 G C 0.439 175.287 174.900 -0.088 0.000 0.998 90 G CA -0.075 44.983 45.100 -0.069 0.000 0.621 90 G HN 0.431 nan 8.290 nan 0.000 0.524 91 R N 1.438 121.888 120.500 -0.083 0.000 2.537 91 R HA 0.356 4.697 4.340 0.001 0.000 0.280 91 R C -2.396 173.821 176.300 -0.138 0.000 1.058 91 R CA -1.227 54.827 56.100 -0.077 0.000 1.057 91 R CB 0.334 30.610 30.300 -0.041 0.000 0.973 91 R HN 0.159 nan 8.270 nan 0.000 0.438 92 P HA -0.035 nan 4.420 nan 0.000 0.271 92 P C 0.153 177.410 177.300 -0.073 0.000 1.216 92 P CA 0.036 63.056 63.100 -0.132 0.000 0.771 92 P CB 0.347 32.010 31.700 -0.063 0.000 0.864 93 F N 4.564 124.471 119.950 -0.072 0.000 2.085 93 F HA -0.182 4.346 4.527 0.001 0.000 0.299 93 F C -0.433 175.308 175.800 -0.098 0.000 1.096 93 F CA 2.016 59.962 58.000 -0.091 0.000 1.227 93 F CB -2.751 36.184 39.000 -0.109 0.000 0.983 93 F HN 0.454 nan 8.300 nan 0.000 0.482 94 P HA -0.214 nan 4.420 nan 0.000 0.217 94 P C 1.676 178.980 177.300 0.007 0.000 1.148 94 P CA 1.730 64.825 63.100 -0.008 0.000 0.828 94 P CB -0.147 31.512 31.700 -0.067 0.000 0.783 95 Q N -0.606 119.203 119.800 0.014 0.000 2.083 95 Q HA -0.103 4.237 4.340 0.001 0.000 0.198 95 Q C 1.953 177.968 176.000 0.025 0.000 0.969 95 Q CA 1.225 57.035 55.803 0.011 0.000 0.838 95 Q CB -0.402 28.336 28.738 -0.000 0.000 0.900 95 Q HN 0.023 nan 8.270 nan 0.000 0.436 96 V N 1.084 121.028 119.914 0.050 0.000 2.255 96 V HA -0.323 3.798 4.120 0.001 0.000 0.247 96 V C 2.248 178.364 176.094 0.037 0.000 1.051 96 V CA 1.897 64.230 62.300 0.056 0.000 1.018 96 V CB -0.540 31.352 31.823 0.116 0.000 0.641 96 V HN 0.401 nan 8.190 nan 0.000 0.445 97 I N -0.215 120.374 120.570 0.032 0.000 2.151 97 I HA -0.320 3.850 4.170 0.001 0.000 0.243 97 I C 2.594 178.722 176.117 0.018 0.000 1.080 97 I CA 2.122 63.429 61.300 0.012 0.000 1.339 97 I CB -0.414 37.580 38.000 -0.010 0.000 1.039 97 I HN 0.281 nan 8.210 nan 0.000 0.409 98 K N 0.820 121.230 120.400 0.017 0.000 2.148 98 K HA -0.153 4.168 4.320 0.001 0.000 0.204 98 K C 2.190 178.801 176.600 0.018 0.000 1.050 98 K CA 1.592 57.890 56.287 0.018 0.000 0.942 98 K CB -0.003 32.505 32.500 0.013 0.000 0.724 98 K HN 0.388 nan 8.250 nan 0.000 0.446 99 S N 0.079 115.790 115.700 0.018 0.000 2.481 99 S HA -0.026 4.445 4.470 0.001 0.000 0.231 99 S C 1.268 175.879 174.600 0.018 0.000 0.996 99 S CA 0.571 58.781 58.200 0.017 0.000 0.942 99 S CB 0.017 63.227 63.200 0.016 0.000 0.768 99 S HN 0.255 nan 8.310 nan 0.000 0.520 100 K N 0.710 121.123 120.400 0.021 0.000 2.387 100 K HA 0.346 4.667 4.320 0.001 0.000 0.198 100 K C 0.965 177.578 176.600 0.022 0.000 1.022 100 K CA 0.319 56.619 56.287 0.022 0.000 1.128 100 K CB 0.244 32.760 32.500 0.027 0.000 0.853 100 K HN 0.488 nan 8.250 nan 0.000 0.523 101 G N 0.860 109.673 108.800 0.021 0.000 2.131 101 G HA2 -0.203 3.757 3.960 0.001 0.000 0.223 101 G HA3 -0.203 3.757 3.960 0.001 0.000 0.223 101 G C 0.194 175.108 174.900 0.023 0.000 0.990 101 G CA -0.266 44.846 45.100 0.020 0.000 0.671 101 G HN 0.469 nan 8.290 nan 0.000 0.521 102 G N -1.215 107.603 108.800 0.030 0.000 2.454 102 G HA2 0.743 4.703 3.960 0.001 0.000 0.329 102 G HA3 0.743 4.703 3.960 0.001 0.000 0.329 102 G C -0.212 174.723 174.900 0.058 0.000 1.177 102 G CA -0.197 44.927 45.100 0.040 0.000 0.951 102 G HN 0.870 nan 8.290 nan 0.000 0.485 103 V N 0.445 120.418 119.914 0.098 0.000 2.567 103 V HA 0.311 4.432 4.120 0.001 0.000 0.289 103 V C 0.300 176.506 176.094 0.187 0.000 1.049 103 V CA -0.618 61.775 62.300 0.154 0.000 0.969 103 V CB 1.579 33.534 31.823 0.220 0.000 0.995 103 V HN 0.477 nan 8.190 nan 0.000 0.471 104 V N 3.375 123.323 119.914 0.055 0.000 2.498 104 V HA 0.659 4.780 4.120 0.001 0.000 0.279 104 V C 0.774 176.592 176.094 -0.461 0.000 1.048 104 V CA 0.007 62.236 62.300 -0.119 0.000 0.967 104 V CB 1.120 32.866 31.823 -0.128 0.000 0.988 104 V HN 1.021 nan 8.190 nan 0.000 0.473 105 G N 3.648 111.961 108.800 -0.812 0.000 2.448 105 G HA2 0.720 4.681 3.960 0.001 0.000 0.324 105 G HA3 0.720 4.681 3.960 0.001 0.000 0.324 105 G C -1.499 172.944 174.900 -0.762 0.000 1.203 105 G CA -0.545 43.585 45.100 -1.617 0.000 0.954 105 G HN 0.625 nan 8.290 nan 0.000 0.480 106 I N 0.232 120.420 120.570 -0.636 0.000 2.533 106 I HA 0.461 4.632 4.170 0.001 0.000 0.290 106 I C -0.100 175.843 176.117 -0.291 0.000 1.056 106 I CA -1.135 59.876 61.300 -0.482 0.000 1.057 106 I CB 1.929 39.489 38.000 -0.733 0.000 1.240 106 I HN 0.415 nan 8.210 nan 0.000 0.423 107 K N 6.416 126.707 120.400 -0.181 0.000 2.339 107 K HA 0.353 4.674 4.320 0.001 0.000 0.286 107 K C 0.275 176.841 176.600 -0.057 0.000 1.050 107 K CA -0.042 56.212 56.287 -0.054 0.000 0.956 107 K CB 1.016 33.535 32.500 0.033 0.000 0.990 107 K HN 0.631 nan 8.250 nan 0.000 0.475 108 V N -0.003 119.922 119.914 0.018 0.000 3.605 108 V HA 0.093 4.214 4.120 0.001 0.000 0.284 108 V C 0.092 176.186 176.094 -0.001 0.000 1.386 108 V CA 0.070 62.431 62.300 0.102 0.000 1.053 108 V CB -0.553 31.445 31.823 0.292 0.000 0.857 108 V HN 0.853 nan 8.190 nan 0.000 0.436 109 D N 0.734 120.985 120.400 -0.249 0.000 2.341 109 D HA 0.208 4.849 4.640 0.001 0.000 0.245 109 D C 0.184 176.229 176.300 -0.424 0.000 1.106 109 D CA -0.233 53.317 54.000 -0.749 0.000 0.905 109 D CB 0.889 40.887 40.800 -1.337 0.000 1.202 109 D HN 0.262 nan 8.370 nan 0.000 0.426 110 K N 1.639 121.775 120.400 -0.439 0.000 2.965 110 K HA 0.429 4.750 4.320 0.001 0.000 0.216 110 K C 0.293 176.770 176.600 -0.206 0.000 1.164 110 K CA -0.329 55.831 56.287 -0.212 0.000 1.153 110 K CB 0.381 32.806 32.500 -0.125 0.000 1.045 110 K HN 0.756 nan 8.250 nan 0.000 0.460 111 G N 0.583 109.221 108.800 -0.269 0.000 2.795 111 G HA2 -0.247 3.714 3.960 0.001 0.000 0.664 111 G HA3 -0.247 3.714 3.960 0.001 0.000 0.664 111 G C -0.221 174.564 174.900 -0.192 0.000 1.381 111 G CA -0.520 44.460 45.100 -0.200 0.000 0.853 111 G HN 0.242 nan 8.290 nan 0.000 0.545 112 V N -1.786 118.054 119.914 -0.124 0.000 2.904 112 V HA 0.882 5.003 4.120 0.001 0.000 0.305 112 V C 0.975 177.040 176.094 -0.048 0.000 1.067 112 V CA 0.069 62.321 62.300 -0.080 0.000 1.044 112 V CB 1.196 32.987 31.823 -0.054 0.000 1.050 112 V HN 2.222 nan 8.190 nan 0.000 0.475 113 V N -0.406 119.494 119.914 -0.023 0.000 2.925 113 V HA 0.738 4.858 4.120 0.001 0.000 0.311 113 V C -2.712 173.383 176.094 0.002 0.000 1.104 113 V CA -2.288 60.006 62.300 -0.009 0.000 0.954 113 V CB 1.795 33.618 31.823 -0.001 0.000 1.022 113 V HN 0.884 nan 8.190 nan 0.000 0.427 114 P HA 0.239 nan 4.420 nan 0.000 0.271 114 P C -1.040 176.268 177.300 0.014 0.000 1.216 114 P CA -0.099 63.006 63.100 0.008 0.000 0.776 114 P CB 1.282 32.986 31.700 0.006 0.000 0.881 115 L N 3.358 124.591 121.223 0.016 0.000 2.264 115 L HA 0.404 4.745 4.340 0.001 0.000 0.287 115 L C 0.636 177.517 176.870 0.018 0.000 1.039 115 L CA -0.828 54.024 54.840 0.019 0.000 0.829 115 L CB -0.107 41.965 42.059 0.022 0.000 1.211 115 L HN 0.455 nan 8.230 nan 0.000 0.427 116 A N 3.250 126.080 122.820 0.017 0.000 2.555 116 A HA 0.438 4.759 4.320 0.001 0.000 0.233 116 A C 1.398 178.992 177.584 0.016 0.000 1.060 116 A CA 0.647 52.693 52.037 0.015 0.000 0.759 116 A CB -0.322 18.686 19.000 0.014 0.000 0.995 116 A HN 1.548 nan 8.150 nan 0.000 0.506 117 G N 0.729 109.539 108.800 0.016 0.000 2.184 117 G HA2 -0.160 3.801 3.960 0.001 0.000 0.264 117 G HA3 -0.160 3.801 3.960 0.001 0.000 0.264 117 G C 0.547 175.460 174.900 0.021 0.000 0.975 117 G CA 1.452 46.562 45.100 0.017 0.000 0.642 117 G HN 2.301 nan 8.290 nan 0.000 0.536 118 T N -2.437 112.131 114.554 0.024 0.000 2.949 118 T HA 0.588 4.939 4.350 0.001 0.000 0.287 118 T C 0.113 174.834 174.700 0.036 0.000 1.034 118 T CA -0.081 62.038 62.100 0.032 0.000 1.018 118 T CB 1.839 70.724 68.868 0.029 0.000 1.135 118 T HN 0.334 nan 8.240 nan 0.000 0.532 119 N N 0.457 119.186 118.700 0.048 0.000 3.050 119 N HA 0.313 5.054 4.740 0.001 0.000 0.289 119 N C 1.256 176.781 175.510 0.026 0.000 1.209 119 N CA 0.707 53.783 53.050 0.044 0.000 1.154 119 N CB -1.168 37.358 38.487 0.065 0.000 1.444 119 N HN 1.224 nan 8.380 nan 0.000 0.529 120 G N 0.968 109.780 108.800 0.020 0.000 2.198 120 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 120 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 120 G C -0.137 174.770 174.900 0.012 0.000 1.025 120 G CA 0.204 45.311 45.100 0.013 0.000 0.769 120 G HN 0.592 nan 8.290 nan 0.000 0.507 121 E N -0.162 120.047 120.200 0.016 0.000 2.280 121 E HA 0.679 5.029 4.350 0.001 0.000 0.264 121 E C 0.720 177.328 176.600 0.014 0.000 1.064 121 E CA 0.130 56.539 56.400 0.015 0.000 0.900 121 E CB 1.100 30.812 29.700 0.020 0.000 1.123 121 E HN 0.460 nan 8.360 nan 0.000 0.418 122 T N -2.140 112.423 114.554 0.014 0.000 2.865 122 T HA 0.576 4.926 4.350 0.001 0.000 0.294 122 T C -0.329 174.387 174.700 0.026 0.000 1.119 122 T CA -0.786 61.323 62.100 0.015 0.000 1.007 122 T CB 1.958 70.829 68.868 0.005 0.000 1.225 122 T HN 0.394 nan 8.240 nan 0.000 0.515 123 T N -0.260 114.314 114.554 0.033 0.000 2.804 123 T HA 0.785 5.136 4.350 0.001 0.000 0.290 123 T C -1.043 173.692 174.700 0.059 0.000 1.099 123 T CA -0.137 62.001 62.100 0.062 0.000 1.011 123 T CB 1.677 70.587 68.868 0.069 0.000 1.291 123 T HN 1.264 nan 8.240 nan 0.000 0.523 124 T N 0.399 115.026 114.554 0.122 0.000 2.906 124 T HA 0.693 5.044 4.350 0.001 0.000 0.295 124 T C -0.888 173.880 174.700 0.114 0.000 1.061 124 T CA -0.633 61.485 62.100 0.030 0.000 1.000 124 T CB 1.756 70.541 68.868 -0.139 0.000 1.103 124 T HN 0.825 nan 8.240 nan 0.000 0.486 125 Q N 1.383 121.137 119.800 -0.076 0.000 2.252 125 Q HA 0.762 5.103 4.340 0.001 0.000 0.256 125 Q C 0.619 176.497 176.000 -0.202 0.000 1.020 125 Q CA -0.902 54.904 55.803 0.005 0.000 0.913 125 Q CB 1.557 30.295 28.738 -0.000 0.000 1.286 125 Q HN 1.274 nan 8.270 nan 0.000 0.480 126 G N -0.446 108.396 108.800 0.070 0.000 2.507 126 G HA2 -0.153 3.808 3.960 0.001 0.000 0.205 126 G HA3 -0.153 3.808 3.960 0.001 0.000 0.205 126 G C 0.383 175.502 174.900 0.365 0.000 0.996 126 G CA -0.046 45.097 45.100 0.072 0.000 0.776 126 G HN 0.485 nan 8.290 nan 0.000 0.532 127 L N 0.742 122.212 121.223 0.412 0.000 2.217 127 L HA 0.158 4.498 4.340 0.001 0.000 0.211 127 L C 0.606 177.580 176.870 0.173 0.000 1.107 127 L CA 0.409 55.424 54.840 0.290 0.000 0.783 127 L CB -0.306 41.870 42.059 0.195 0.000 0.919 127 L HN 0.077 nan 8.230 nan 0.000 0.442 128 D N 1.291 121.772 120.400 0.134 0.000 2.472 128 D HA 0.137 4.778 4.640 0.001 0.000 0.248 128 D C 1.252 177.597 176.300 0.075 0.000 1.174 128 D CA 1.181 55.232 54.000 0.085 0.000 0.883 128 D CB 0.731 41.567 40.800 0.060 0.000 1.149 128 D HN 0.303 nan 8.370 nan 0.000 0.488 129 G N 2.168 111.003 108.800 0.058 0.000 2.233 129 G HA2 -0.343 3.617 3.960 0.001 0.000 0.270 129 G HA3 -0.343 3.617 3.960 0.001 0.000 0.270 129 G C 1.019 175.955 174.900 0.059 0.000 1.011 129 G CA 0.560 45.685 45.100 0.042 0.000 0.762 129 G HN 0.510 nan 8.290 nan 0.000 0.511 130 L N 0.930 122.214 121.223 0.101 0.000 2.083 130 L HA 0.087 4.428 4.340 0.001 0.000 0.209 130 L C 2.731 179.669 176.870 0.114 0.000 1.083 130 L CA 2.985 57.913 54.840 0.146 0.000 0.752 130 L CB -0.780 41.405 42.059 0.210 0.000 0.899 130 L HN 0.399 nan 8.230 nan 0.000 0.433 131 S N -0.533 115.213 115.700 0.078 0.000 2.348 131 S HA -0.176 4.294 4.470 0.001 0.000 0.221 131 S C 1.860 176.482 174.600 0.035 0.000 1.033 131 S CA 1.402 59.636 58.200 0.057 0.000 1.010 131 S CB -0.358 62.867 63.200 0.040 0.000 0.891 131 S HN 0.681 nan 8.310 nan 0.000 0.442 132 E N 1.372 121.581 120.200 0.015 0.000 2.204 132 E HA -0.130 4.220 4.350 0.001 0.000 0.195 132 E C 2.151 178.718 176.600 -0.054 0.000 0.990 132 E CA 0.749 57.140 56.400 -0.014 0.000 0.821 132 E CB -0.514 29.174 29.700 -0.021 0.000 0.750 132 E HN 0.567 nan 8.360 nan 0.000 0.477 133 R N 0.259 120.728 120.500 -0.052 0.000 2.075 133 R HA -0.000 4.340 4.340 0.001 0.000 0.232 133 R C 2.563 178.766 176.300 -0.163 0.000 1.126 133 R CA 1.484 57.477 56.100 -0.179 0.000 0.963 133 R CB -0.470 29.806 30.300 -0.040 0.000 0.858 133 R HN 0.188 nan 8.270 nan 0.000 0.435 134 C N 0.147 119.500 119.300 0.089 0.000 2.446 134 C HA -0.016 4.445 4.460 0.001 0.000 0.277 134 C C 2.925 177.980 174.990 0.109 0.000 1.275 134 C CA 0.685 59.823 59.018 0.200 0.000 1.727 134 C CB -0.885 26.957 27.740 0.170 0.000 2.010 134 C HN 0.590 nan 8.230 nan 0.000 0.486 135 A N 0.042 122.888 122.820 0.042 0.000 1.908 135 A HA -0.275 4.046 4.320 0.001 0.000 0.218 135 A C 2.071 179.664 177.584 0.014 0.000 1.181 135 A CA 2.311 54.364 52.037 0.027 0.000 0.627 135 A CB -0.648 18.357 19.000 0.009 0.000 0.818 135 A HN 0.596 nan 8.150 nan 0.000 0.445 136 Q N -1.328 118.444 119.800 -0.047 0.000 2.083 136 Q HA -0.133 4.207 4.340 0.001 0.000 0.198 136 Q C 1.708 177.721 176.000 0.022 0.000 0.969 136 Q CA 1.853 57.621 55.803 -0.059 0.000 0.838 136 Q CB -0.559 28.081 28.738 -0.163 0.000 0.900 136 Q HN 0.683 nan 8.270 nan 0.000 0.436 137 Y N 0.297 120.643 120.300 0.077 0.000 2.274 137 Y HA -0.113 4.438 4.550 0.001 0.000 0.290 137 Y C 2.154 178.054 175.900 -0.000 0.000 1.145 137 Y CA 1.402 59.522 58.100 0.034 0.000 1.203 137 Y CB -0.502 37.970 38.460 0.020 0.000 0.984 137 Y HN 0.113 nan 8.280 nan 0.000 0.533 138 K N 1.028 121.528 120.400 0.167 0.000 2.002 138 K HA -0.154 4.167 4.320 0.001 0.000 0.209 138 K C 1.852 178.493 176.600 0.068 0.000 1.048 138 K CA 1.698 58.042 56.287 0.095 0.000 0.930 138 K CB -0.237 32.309 32.500 0.076 0.000 0.714 138 K HN 0.123 nan 8.250 nan 0.000 0.438 139 K N 0.234 120.672 120.400 0.064 0.000 2.152 139 K HA -0.121 4.200 4.320 0.001 0.000 0.206 139 K C 0.583 177.215 176.600 0.054 0.000 1.048 139 K CA 1.490 57.806 56.287 0.050 0.000 0.933 139 K CB -0.102 32.424 32.500 0.043 0.000 0.721 139 K HN 0.269 nan 8.250 nan 0.000 0.447 140 D N -0.777 119.668 120.400 0.075 0.000 2.370 140 D HA 0.078 4.718 4.640 0.001 0.000 0.230 140 D C 0.974 177.267 176.300 -0.013 0.000 1.143 140 D CA 0.550 54.581 54.000 0.052 0.000 0.834 140 D CB 0.802 41.664 40.800 0.103 0.000 0.944 140 D HN 0.432 nan 8.370 nan 0.000 0.504 141 G N 0.317 109.117 108.800 0.000 0.000 2.238 141 G HA2 -0.195 3.765 3.960 0.001 0.000 0.217 141 G HA3 -0.195 3.765 3.960 0.001 0.000 0.217 141 G C 0.604 175.479 174.900 -0.041 0.000 0.996 141 G CA -0.057 45.029 45.100 -0.024 0.000 0.632 141 G HN 0.594 nan 8.290 nan 0.000 0.503 142 A N 0.278 123.066 122.820 -0.055 0.000 2.388 142 A HA 0.607 4.928 4.320 0.001 0.000 0.257 142 A C 0.731 178.296 177.584 -0.032 0.000 1.095 142 A CA 0.814 52.786 52.037 -0.109 0.000 0.791 142 A CB 0.399 19.293 19.000 -0.176 0.000 1.029 142 A HN 0.183 nan 8.150 nan 0.000 0.489 143 D N -0.146 120.241 120.400 -0.022 0.000 2.500 143 D HA 0.211 4.851 4.640 0.001 0.000 0.218 143 D C -0.554 175.854 176.300 0.180 0.000 1.140 143 D CA 0.728 54.779 54.000 0.086 0.000 0.830 143 D CB 0.496 41.370 40.800 0.122 0.000 1.055 143 D HN 0.533 nan 8.370 nan 0.000 0.512 144 F N 0.301 120.254 119.950 0.006 0.000 2.645 144 F HA 0.767 5.295 4.527 0.001 0.000 0.310 144 F C -1.612 174.202 175.800 0.024 0.000 1.102 144 F CA -1.384 56.623 58.000 0.012 0.000 0.952 144 F CB 1.150 40.148 39.000 -0.004 0.000 1.326 144 F HN -0.182 nan 8.300 nan 0.000 0.456 145 A N 2.262 125.235 122.820 0.256 0.000 2.437 145 A HA 0.884 5.205 4.320 0.001 0.000 0.292 145 A C -1.536 176.282 177.584 0.391 0.000 1.173 145 A CA -0.888 51.259 52.037 0.184 0.000 0.785 145 A CB 2.017 21.179 19.000 0.271 0.000 1.351 145 A HN 0.889 nan 8.150 nan 0.000 0.431 146 K N 0.631 121.207 120.400 0.293 0.000 2.513 146 K HA 0.345 4.666 4.320 0.001 0.000 0.251 146 K C -2.430 174.226 176.600 0.094 0.000 0.939 146 K CA -0.301 56.141 56.287 0.258 0.000 0.793 146 K CB 1.884 34.497 32.500 0.188 0.000 1.241 146 K HN 0.823 nan 8.250 nan 0.000 0.431 147 W N 6.527 127.638 121.300 -0.316 0.000 2.756 147 W HA 0.398 5.059 4.660 0.001 0.000 0.333 147 W C -1.439 174.908 176.519 -0.286 0.000 1.025 147 W CA -0.621 56.391 57.345 -0.556 0.000 1.246 147 W CB 1.153 29.707 29.460 -1.509 0.000 1.358 147 W HN 0.732 nan 8.180 nan 0.000 0.444 148 R N 5.142 125.571 120.500 -0.119 0.000 2.346 148 R HA 0.618 4.959 4.340 0.001 0.000 0.311 148 R C -1.176 175.123 176.300 -0.001 0.000 0.983 148 R CA 0.018 56.110 56.100 -0.013 0.000 0.880 148 R CB 0.966 31.234 30.300 -0.053 0.000 1.100 148 R HN 0.456 nan 8.270 nan 0.000 0.453 149 C N 3.956 123.318 119.300 0.104 0.000 2.435 149 C HA 0.619 5.080 4.460 0.001 0.000 0.333 149 C C -0.652 174.363 174.990 0.041 0.000 1.202 149 C CA -0.538 58.541 59.018 0.101 0.000 1.830 149 C CB 1.614 29.439 27.740 0.140 0.000 2.326 149 C HN 0.579 nan 8.230 nan 0.000 0.507 150 V N 5.072 125.000 119.914 0.024 0.000 2.487 150 V HA 0.589 4.710 4.120 0.001 0.000 0.298 150 V C -0.781 175.318 176.094 0.008 0.000 1.028 150 V CA -0.488 61.818 62.300 0.010 0.000 0.860 150 V CB 1.450 33.271 31.823 -0.002 0.000 0.991 150 V HN 0.559 nan 8.190 nan 0.000 0.427 151 L N 4.478 125.702 121.223 0.002 0.000 2.354 151 L HA 0.703 5.043 4.340 0.001 0.000 0.269 151 L C -0.246 176.614 176.870 -0.017 0.000 1.005 151 L CA -0.735 54.102 54.840 -0.005 0.000 0.819 151 L CB 2.075 44.129 42.059 -0.007 0.000 1.311 151 L HN 0.849 nan 8.230 nan 0.000 0.423 152 K N 1.674 122.061 120.400 -0.021 0.000 2.378 152 K HA 0.699 5.019 4.320 0.001 0.000 0.252 152 K C -0.979 175.583 176.600 -0.063 0.000 0.931 152 K CA -0.628 55.638 56.287 -0.035 0.000 0.794 152 K CB 2.135 34.625 32.500 -0.017 0.000 1.181 152 K HN 0.411 nan 8.250 nan 0.000 0.425 153 I N 2.714 123.208 120.570 -0.127 0.000 2.416 153 I HA 0.357 4.528 4.170 0.001 0.000 0.288 153 I C 0.491 176.536 176.117 -0.120 0.000 1.051 153 I CA 0.197 61.377 61.300 -0.200 0.000 1.375 153 I CB 1.175 38.848 38.000 -0.545 0.000 1.407 153 I HN 0.991 nan 8.210 nan 0.000 0.516 154 G N 4.009 112.763 108.800 -0.077 0.000 2.706 154 G HA2 0.310 4.270 3.960 0.001 0.000 0.307 154 G HA3 0.310 4.270 3.960 0.001 0.000 0.307 154 G C 0.165 175.025 174.900 -0.067 0.000 1.307 154 G CA -0.264 44.803 45.100 -0.055 0.000 0.790 154 G HN 0.488 nan 8.290 nan 0.000 0.503 155 E N 0.213 120.331 120.200 -0.136 0.000 2.033 155 E HA -0.172 4.179 4.350 0.001 0.000 0.199 155 E C 1.105 177.645 176.600 -0.100 0.000 1.011 155 E CA 2.353 58.620 56.400 -0.220 0.000 0.815 155 E CB -0.744 28.641 29.700 -0.524 0.000 0.755 155 E HN 0.736 nan 8.360 nan 0.000 0.451 156 H N -0.381 118.692 119.070 0.004 0.000 2.475 156 H HA 0.447 5.004 4.556 0.002 0.000 0.276 156 H C -0.515 174.816 175.328 0.005 0.000 1.126 156 H CA -0.024 56.028 56.048 0.007 0.000 1.023 156 H CB 0.348 30.114 29.762 0.008 0.000 1.669 156 H HN 0.243 nan 8.280 nan 0.000 0.573 157 T N -1.875 112.722 114.554 0.072 0.000 2.900 157 T HA 0.388 4.739 4.350 0.001 0.000 0.295 157 T C -3.140 171.567 174.700 0.012 0.000 1.044 157 T CA -2.659 59.464 62.100 0.038 0.000 0.995 157 T CB 2.730 71.606 68.868 0.013 0.000 1.072 157 T HN -0.190 nan 8.240 nan 0.000 0.473 158 P HA 0.279 nan 4.420 nan 0.000 0.276 158 P C 0.083 177.405 177.300 0.035 0.000 1.230 158 P CA -0.340 62.771 63.100 0.018 0.000 0.776 158 P CB 0.590 32.293 31.700 0.006 0.000 0.888 159 S N 2.031 117.754 115.700 0.038 0.000 2.624 159 S HA 0.428 4.899 4.470 0.001 0.000 0.263 159 S C 1.493 176.109 174.600 0.027 0.000 1.287 159 S CA -0.005 58.220 58.200 0.040 0.000 0.990 159 S CB 0.631 63.855 63.200 0.039 0.000 0.950 159 S HN 0.432 nan 8.310 nan 0.000 0.561 160 A N 1.140 123.975 122.820 0.024 0.000 1.883 160 A HA -0.042 4.278 4.320 0.001 0.000 0.217 160 A C 2.090 179.683 177.584 0.014 0.000 1.186 160 A CA 1.505 53.552 52.037 0.017 0.000 0.624 160 A CB -1.127 17.882 19.000 0.015 0.000 0.822 160 A HN 0.893 nan 8.150 nan 0.000 0.444 161 L N -0.720 120.513 121.223 0.016 0.000 1.989 161 L HA -0.242 4.099 4.340 0.001 0.000 0.211 161 L C 2.920 179.800 176.870 0.017 0.000 1.071 161 L CA 1.886 56.736 54.840 0.016 0.000 0.749 161 L CB -0.662 41.407 42.059 0.017 0.000 0.890 161 L HN 0.453 nan 8.230 nan 0.000 0.431 162 A N 0.238 123.069 122.820 0.019 0.000 1.883 162 A HA -0.258 4.063 4.320 0.001 0.000 0.217 162 A C 2.096 179.687 177.584 0.013 0.000 1.186 162 A CA 2.060 54.108 52.037 0.018 0.000 0.624 162 A CB -0.779 18.232 19.000 0.019 0.000 0.822 162 A HN 0.523 nan 8.150 nan 0.000 0.444 163 I N -0.978 119.597 120.570 0.009 0.000 2.179 163 I HA -0.289 3.882 4.170 0.001 0.000 0.242 163 I C 2.766 178.881 176.117 -0.004 0.000 1.088 163 I CA 1.844 63.143 61.300 -0.000 0.000 1.357 163 I CB -0.330 37.669 38.000 -0.003 0.000 1.051 163 I HN 0.517 nan 8.210 nan 0.000 0.409 164 M N 0.896 120.498 119.600 0.002 0.000 2.059 164 M HA -0.273 4.208 4.480 0.001 0.000 0.259 164 M C 2.298 178.600 176.300 0.004 0.000 1.072 164 M CA 2.256 57.557 55.300 0.003 0.000 1.117 164 M CB -0.264 32.342 32.600 0.008 0.000 1.320 164 M HN 0.101 nan 8.290 nan 0.000 0.408 165 E N 0.566 120.773 120.200 0.011 0.000 2.118 165 E HA -0.195 4.155 4.350 0.001 0.000 0.195 165 E C 1.362 177.970 176.600 0.013 0.000 0.992 165 E CA 2.280 58.690 56.400 0.017 0.000 0.804 165 E CB -0.503 29.213 29.700 0.027 0.000 0.741 165 E HN 0.706 nan 8.360 nan 0.000 0.458 166 N N -0.765 117.943 118.700 0.015 0.000 2.270 166 N HA -0.044 4.696 4.740 0.001 0.000 0.181 166 N C 1.606 177.100 175.510 -0.026 0.000 1.016 166 N CA 0.664 53.727 53.050 0.021 0.000 0.870 166 N CB -0.090 38.416 38.487 0.031 0.000 0.979 166 N HN 0.277 nan 8.380 nan 0.000 0.431 167 A N 1.097 123.890 122.820 -0.045 0.000 1.929 167 A HA -0.113 4.208 4.320 0.001 0.000 0.216 167 A C 1.951 179.461 177.584 -0.122 0.000 1.176 167 A CA 1.271 53.256 52.037 -0.087 0.000 0.628 167 A CB -0.499 18.460 19.000 -0.069 0.000 0.816 167 A HN 0.238 nan 8.150 nan 0.000 0.444 168 N N -0.466 118.183 118.700 -0.085 0.000 2.216 168 N HA -0.101 4.640 4.740 0.001 0.000 0.183 168 N C 1.468 176.840 175.510 -0.229 0.000 1.017 168 N CA 1.412 54.398 53.050 -0.107 0.000 0.861 168 N CB -0.187 38.304 38.487 0.007 0.000 0.986 168 N HN 0.127 nan 8.380 nan 0.000 0.428 169 V N 0.245 120.061 119.914 -0.164 0.000 2.548 169 V HA -0.013 4.108 4.120 0.001 0.000 0.249 169 V C 1.967 177.788 176.094 -0.455 0.000 1.055 169 V CA 1.021 63.186 62.300 -0.224 0.000 1.065 169 V CB -0.299 31.507 31.823 -0.029 0.000 0.681 169 V HN 0.341 nan 8.190 nan 0.000 0.462 170 L N -0.095 120.908 121.223 -0.366 0.000 2.131 170 L HA -0.100 4.240 4.340 0.001 0.000 0.210 170 L C 2.677 179.352 176.870 -0.326 0.000 1.092 170 L CA 1.488 56.105 54.840 -0.372 0.000 0.759 170 L CB -0.689 41.252 42.059 -0.197 0.000 0.903 170 L HN 0.421 nan 8.230 nan 0.000 0.435 171 A N -0.312 122.261 122.820 -0.412 0.000 1.873 171 A HA -0.147 4.174 4.320 0.001 0.000 0.215 171 A C 2.364 179.609 177.584 -0.565 0.000 1.186 171 A CA 0.978 52.706 52.037 -0.516 0.000 0.616 171 A CB -0.324 18.234 19.000 -0.737 0.000 0.823 171 A HN 0.209 nan 8.150 nan 0.000 0.442 172 R N -1.162 118.972 120.500 -0.609 0.000 2.083 172 R HA -0.193 4.148 4.340 0.001 0.000 0.237 172 R C 2.100 178.242 176.300 -0.264 0.000 1.137 172 R CA 1.900 57.792 56.100 -0.347 0.000 0.951 172 R CB -1.314 28.845 30.300 -0.236 0.000 0.851 172 R HN 0.772 nan 8.270 nan 0.000 0.434 173 Y N 1.254 121.237 120.300 -0.530 0.000 2.114 173 Y HA -0.240 4.311 4.550 0.001 0.000 0.282 173 Y C 2.235 177.980 175.900 -0.257 0.000 1.165 173 Y CA 1.530 59.323 58.100 -0.512 0.000 1.148 173 Y CB -0.707 37.124 38.460 -1.048 0.000 0.972 173 Y HN 0.063 nan 8.280 nan 0.000 0.504 174 A N -0.365 122.019 122.820 -0.728 0.000 1.902 174 A HA -0.201 4.120 4.320 0.001 0.000 0.217 174 A C 2.558 179.946 177.584 -0.327 0.000 1.181 174 A CA 2.078 53.722 52.037 -0.656 0.000 0.623 174 A CB -1.550 17.206 19.000 -0.406 0.000 0.818 174 A HN 0.583 nan 8.150 nan 0.000 0.443 175 S N -0.245 115.329 115.700 -0.210 0.000 2.353 175 S HA -0.160 4.311 4.470 0.001 0.000 0.222 175 S C 1.915 176.478 174.600 -0.062 0.000 1.035 175 S CA 1.636 59.790 58.200 -0.076 0.000 1.025 175 S CB -0.546 62.651 63.200 -0.005 0.000 0.902 175 S HN 0.482 nan 8.310 nan 0.000 0.440 176 I N 0.990 121.517 120.570 -0.072 0.000 2.264 176 I HA -0.228 3.943 4.170 0.001 0.000 0.248 176 I C 2.561 178.665 176.117 -0.021 0.000 1.111 176 I CA 0.841 62.129 61.300 -0.020 0.000 1.382 176 I CB -0.582 37.428 38.000 0.017 0.000 1.060 176 I HN 0.445 nan 8.210 nan 0.000 0.418 177 C N 0.429 119.675 119.300 -0.090 0.000 2.455 177 C HA -0.178 4.283 4.460 0.001 0.000 0.281 177 C C 2.799 177.775 174.990 -0.023 0.000 1.237 177 C CA 0.786 59.767 59.018 -0.061 0.000 1.726 177 C CB -1.139 26.490 27.740 -0.184 0.000 2.068 177 C HN 0.510 nan 8.230 nan 0.000 0.466 178 Q N 0.100 119.875 119.800 -0.041 0.000 2.308 178 Q HA -0.230 4.111 4.340 0.001 0.000 0.209 178 Q C 2.166 178.174 176.000 0.012 0.000 0.985 178 Q CA 1.092 56.898 55.803 0.006 0.000 0.881 178 Q CB -0.270 28.484 28.738 0.027 0.000 0.917 178 Q HN 0.677 nan 8.270 nan 0.000 0.443 179 Q N 0.169 119.973 119.800 0.007 0.000 2.230 179 Q HA -0.018 4.323 4.340 0.001 0.000 0.202 179 Q C 0.791 176.802 176.000 0.018 0.000 0.963 179 Q CA 0.825 56.635 55.803 0.012 0.000 0.866 179 Q CB 0.165 28.912 28.738 0.015 0.000 0.931 179 Q HN 0.455 nan 8.270 nan 0.000 0.452 180 N N -0.533 118.183 118.700 0.027 0.000 2.273 180 N HA 0.122 4.863 4.740 0.001 0.000 0.231 180 N C 0.236 175.771 175.510 0.043 0.000 1.134 180 N CA 0.556 53.628 53.050 0.037 0.000 0.856 180 N CB 1.294 39.811 38.487 0.051 0.000 1.068 180 N HN 0.225 nan 8.380 nan 0.000 0.510 181 G N 1.359 110.182 108.800 0.037 0.000 2.221 181 G HA2 -0.230 3.731 3.960 0.001 0.000 0.265 181 G HA3 -0.230 3.731 3.960 0.001 0.000 0.265 181 G C -0.172 174.766 174.900 0.062 0.000 1.041 181 G CA -0.083 45.044 45.100 0.045 0.000 0.807 181 G HN 0.261 nan 8.290 nan 0.000 0.502 182 I N 0.609 121.217 120.570 0.064 0.000 2.378 182 I HA 0.332 4.503 4.170 0.001 0.000 0.291 182 I C 0.758 176.922 176.117 0.077 0.000 0.992 182 I CA -1.276 60.073 61.300 0.082 0.000 1.154 182 I CB 1.591 39.644 38.000 0.088 0.000 1.315 182 I HN -0.135 nan 8.210 nan 0.000 0.448 183 V N 9.270 129.257 119.914 0.122 0.000 2.479 183 V HA 0.159 4.279 4.120 0.001 0.000 0.281 183 V C -1.873 174.283 176.094 0.103 0.000 1.031 183 V CA -0.981 61.379 62.300 0.099 0.000 1.038 183 V CB 0.815 32.697 31.823 0.099 0.000 0.981 183 V HN 0.569 nan 8.190 nan 0.000 0.478 184 P HA 0.384 nan 4.420 nan 0.000 0.292 184 P C -0.674 176.656 177.300 0.050 0.000 1.287 184 P CA -0.353 62.709 63.100 -0.064 0.000 0.800 184 P CB 1.307 32.737 31.700 -0.449 0.000 0.945 185 I N 3.954 124.661 120.570 0.229 0.000 2.297 185 I HA 0.151 4.322 4.170 0.001 0.000 0.291 185 I C 0.269 176.534 176.117 0.247 0.000 1.033 185 I CA -0.928 60.468 61.300 0.159 0.000 1.253 185 I CB 1.437 39.534 38.000 0.163 0.000 1.396 185 I HN 0.023 nan 8.210 nan 0.000 0.476 186 V N 6.720 126.706 119.914 0.121 0.000 2.408 186 V HA 0.137 4.257 4.120 0.001 0.000 0.267 186 V C 0.403 176.527 176.094 0.049 0.000 1.047 186 V CA -0.317 62.050 62.300 0.112 0.000 0.937 186 V CB 0.956 32.751 31.823 -0.048 0.000 0.999 186 V HN 0.709 nan 8.190 nan 0.000 0.472 187 E N 8.169 128.422 120.200 0.087 0.000 2.183 187 E HA 0.349 4.700 4.350 0.001 0.000 0.250 187 E C -2.556 174.075 176.600 0.051 0.000 0.901 187 E CA -1.904 54.529 56.400 0.056 0.000 0.741 187 E CB 1.850 31.595 29.700 0.074 0.000 1.182 187 E HN 0.475 nan 8.360 nan 0.000 0.425 188 P HA 0.172 nan 4.420 nan 0.000 0.207 188 P C -0.720 176.589 177.300 0.014 0.000 1.873 188 P CA -0.343 62.762 63.100 0.008 0.000 1.100 188 P CB 0.046 31.727 31.700 -0.033 0.000 1.831 189 E N 2.915 123.131 120.200 0.027 0.000 2.366 189 E HA 0.137 4.487 4.350 0.001 0.000 0.266 189 E C -0.618 175.990 176.600 0.014 0.000 1.015 189 E CA -0.299 56.117 56.400 0.028 0.000 0.906 189 E CB 0.348 30.068 29.700 0.033 0.000 0.979 189 E HN 0.344 nan 8.360 nan 0.000 0.443 190 I N 5.984 126.561 120.570 0.011 0.000 2.337 190 I HA 0.098 4.269 4.170 0.001 0.000 0.285 190 I C -0.375 175.735 176.117 -0.012 0.000 1.041 190 I CA -1.069 60.227 61.300 -0.008 0.000 1.199 190 I CB 0.637 38.627 38.000 -0.016 0.000 1.370 190 I HN 0.531 nan 8.210 nan 0.000 0.470 191 L N 10.060 131.273 121.223 -0.017 0.000 2.573 191 L HA -0.039 4.301 4.340 0.001 0.000 0.290 191 L C -0.931 175.917 176.870 -0.037 0.000 1.247 191 L CA -0.419 54.406 54.840 -0.026 0.000 0.876 191 L CB -0.184 41.865 42.059 -0.017 0.000 1.123 191 L HN 0.436 nan 8.230 nan 0.000 0.505 192 P HA -0.027 nan 4.420 nan 0.000 0.241 192 P C -0.232 176.970 177.300 -0.162 0.000 1.191 192 P CA -0.010 62.968 63.100 -0.205 0.000 0.771 192 P CB 0.212 31.570 31.700 -0.570 0.000 0.929 193 D N 1.192 121.541 120.400 -0.085 0.000 2.506 193 D HA 0.277 4.918 4.640 0.001 0.000 0.234 193 D C 1.357 177.742 176.300 0.142 0.000 1.143 193 D CA 1.726 55.741 54.000 0.024 0.000 0.871 193 D CB 0.420 41.243 40.800 0.039 0.000 1.190 193 D HN 0.219 nan 8.370 nan 0.000 0.459 194 G N 1.656 110.522 108.800 0.110 0.000 2.384 194 G HA2 -0.079 3.882 3.960 0.001 0.000 0.668 194 G HA3 -0.079 3.882 3.960 0.001 0.000 0.668 194 G C -0.462 174.460 174.900 0.036 0.000 1.280 194 G CA -0.021 45.170 45.100 0.152 0.000 0.992 194 G HN 0.530 nan 8.290 nan 0.000 0.512 195 D N -0.907 119.521 120.400 0.048 0.000 2.501 195 D HA 0.091 4.731 4.640 0.001 0.000 0.224 195 D C 0.827 177.090 176.300 -0.063 0.000 1.202 195 D CA 0.147 54.122 54.000 -0.042 0.000 0.829 195 D CB -0.644 40.160 40.800 0.006 0.000 1.023 195 D HN 0.864 nan 8.370 nan 0.000 0.499 196 H N 0.537 119.613 119.070 0.010 0.000 2.757 196 H HA 0.282 4.839 4.556 0.001 0.000 0.370 196 H C -0.069 175.272 175.328 0.021 0.000 1.172 196 H CA -0.031 56.023 56.048 0.010 0.000 1.426 196 H CB 0.597 30.358 29.762 -0.002 0.000 1.438 196 H HN 0.063 nan 8.280 nan 0.000 0.612 197 D N 1.023 121.478 120.400 0.090 0.000 2.511 197 D HA 0.063 4.704 4.640 0.001 0.000 0.276 197 D C 1.622 177.917 176.300 -0.009 0.000 1.220 197 D CA -0.868 53.172 54.000 0.066 0.000 1.077 197 D CB 0.751 41.660 40.800 0.181 0.000 1.126 197 D HN 0.487 nan 8.370 nan 0.000 0.583 198 L N -0.589 120.504 121.223 -0.217 0.000 1.955 198 L HA -0.258 4.083 4.340 0.001 0.000 0.213 198 L C 2.221 179.054 176.870 -0.062 0.000 1.072 198 L CA 1.880 56.517 54.840 -0.337 0.000 0.755 198 L CB -0.436 41.208 42.059 -0.692 0.000 0.888 198 L HN 0.385 nan 8.230 nan 0.000 0.432 199 K N -0.487 119.925 120.400 0.018 0.000 2.077 199 K HA -0.290 4.031 4.320 0.001 0.000 0.213 199 K C 2.006 178.662 176.600 0.093 0.000 1.051 199 K CA 1.906 58.233 56.287 0.066 0.000 0.929 199 K CB -0.408 32.135 32.500 0.072 0.000 0.715 199 K HN 0.076 nan 8.250 nan 0.000 0.451 200 R N 0.883 121.436 120.500 0.088 0.000 2.083 200 R HA -0.142 4.199 4.340 0.001 0.000 0.237 200 R C 2.331 178.704 176.300 0.121 0.000 1.137 200 R CA 1.885 58.043 56.100 0.096 0.000 0.951 200 R CB -1.190 29.175 30.300 0.108 0.000 0.851 200 R HN 0.472 nan 8.270 nan 0.000 0.434 201 C N 0.160 119.538 119.300 0.130 0.000 2.429 201 C HA -0.047 4.413 4.460 0.001 0.000 0.277 201 C C 2.667 177.700 174.990 0.071 0.000 1.262 201 C CA 1.298 60.368 59.018 0.086 0.000 1.733 201 C CB -0.947 26.864 27.740 0.119 0.000 2.010 201 C HN 0.677 nan 8.230 nan 0.000 0.483 202 Q N -1.578 118.268 119.800 0.076 0.000 2.170 202 Q HA -0.236 4.105 4.340 0.001 0.000 0.203 202 Q C 1.981 178.042 176.000 0.102 0.000 0.976 202 Q CA 1.991 57.838 55.803 0.073 0.000 0.858 202 Q CB -0.390 28.389 28.738 0.069 0.000 0.907 202 Q HN 0.880 nan 8.270 nan 0.000 0.433 203 Y N -0.039 120.267 120.300 0.011 0.000 2.133 203 Y HA -0.214 4.337 4.550 0.001 0.000 0.287 203 Y C 2.030 177.932 175.900 0.003 0.000 1.134 203 Y CA 1.681 59.788 58.100 0.011 0.000 1.133 203 Y CB -0.276 38.191 38.460 0.012 0.000 0.987 203 Y HN -0.079 nan 8.280 nan 0.000 0.502 204 V N -0.451 119.555 119.914 0.153 0.000 2.343 204 V HA -0.326 3.795 4.120 0.001 0.000 0.247 204 V C 2.237 178.312 176.094 -0.033 0.000 1.051 204 V CA 2.402 64.725 62.300 0.038 0.000 1.036 204 V CB -1.183 30.660 31.823 0.033 0.000 0.654 204 V HN 0.486 nan 8.190 nan 0.000 0.451 205 T N -0.470 114.079 114.554 -0.010 0.000 2.746 205 T HA -0.217 4.134 4.350 0.001 0.000 0.267 205 T C 1.827 176.510 174.700 -0.027 0.000 1.039 205 T CA 1.735 63.830 62.100 -0.008 0.000 1.142 205 T CB -0.223 68.656 68.868 0.019 0.000 0.866 205 T HN 0.593 nan 8.240 nan 0.000 0.444 206 E N 0.504 120.671 120.200 -0.056 0.000 2.077 206 E HA -0.121 4.230 4.350 0.001 0.000 0.193 206 E C 2.442 178.980 176.600 -0.104 0.000 0.989 206 E CA 0.780 57.135 56.400 -0.074 0.000 0.800 206 E CB 0.057 29.694 29.700 -0.104 0.000 0.746 206 E HN 0.211 nan 8.360 nan 0.000 0.452 207 K N 0.466 120.756 120.400 -0.184 0.000 2.026 207 K HA -0.101 4.219 4.320 0.001 0.000 0.208 207 K C 2.256 178.811 176.600 -0.075 0.000 1.048 207 K CA 0.753 56.943 56.287 -0.162 0.000 0.929 207 K CB -0.755 31.617 32.500 -0.214 0.000 0.713 207 K HN 0.060 nan 8.250 nan 0.000 0.439 208 V N 1.662 121.541 119.914 -0.058 0.000 2.261 208 V HA -0.232 3.888 4.120 0.001 0.000 0.246 208 V C 2.436 178.514 176.094 -0.027 0.000 1.047 208 V CA 1.396 63.675 62.300 -0.036 0.000 1.015 208 V CB -0.438 31.368 31.823 -0.028 0.000 0.642 208 V HN 0.098 nan 8.190 nan 0.000 0.446 209 L N 0.331 121.551 121.223 -0.006 0.000 2.079 209 L HA -0.134 4.207 4.340 0.001 0.000 0.210 209 L C 2.542 179.474 176.870 0.104 0.000 1.081 209 L CA 2.244 57.112 54.840 0.047 0.000 0.752 209 L CB -1.379 40.727 42.059 0.078 0.000 0.896 209 L HN 0.321 nan 8.230 nan 0.000 0.433 210 A N -1.043 121.810 122.820 0.056 0.000 1.930 210 A HA -0.084 4.237 4.320 0.001 0.000 0.217 210 A C 2.453 180.065 177.584 0.047 0.000 1.175 210 A CA 1.546 53.623 52.037 0.066 0.000 0.627 210 A CB -0.767 18.241 19.000 0.013 0.000 0.815 210 A HN 0.386 nan 8.150 nan 0.000 0.443 211 A N -0.632 122.190 122.820 0.003 0.000 1.969 211 A HA 0.089 4.410 4.320 0.001 0.000 0.218 211 A C 2.192 179.751 177.584 -0.041 0.000 1.169 211 A CA 1.561 53.590 52.037 -0.013 0.000 0.635 211 A CB -0.711 18.275 19.000 -0.023 0.000 0.810 211 A HN 0.317 nan 8.150 nan 0.000 0.445 212 V N -1.456 118.408 119.914 -0.084 0.000 2.244 212 V HA -0.266 3.854 4.120 0.001 0.000 0.244 212 V C 2.313 178.239 176.094 -0.281 0.000 1.042 212 V CA 2.003 64.170 62.300 -0.222 0.000 1.006 212 V CB -1.035 30.572 31.823 -0.359 0.000 0.641 212 V HN 0.659 nan 8.190 nan 0.000 0.446 213 Y N 0.369 120.649 120.300 -0.034 0.000 2.421 213 Y HA -0.168 4.382 4.550 0.001 0.000 0.292 213 Y C 2.370 178.261 175.900 -0.015 0.000 1.136 213 Y CA 1.647 59.731 58.100 -0.028 0.000 1.255 213 Y CB -0.376 38.068 38.460 -0.026 0.000 0.991 213 Y HN 0.194 nan 8.280 nan 0.000 0.552 214 K N 0.706 121.158 120.400 0.087 0.000 2.103 214 K HA -0.047 4.273 4.320 0.001 0.000 0.204 214 K C 2.136 178.754 176.600 0.030 0.000 1.052 214 K CA 1.268 57.588 56.287 0.055 0.000 0.945 214 K CB -0.511 32.010 32.500 0.034 0.000 0.722 214 K HN 0.132 nan 8.250 nan 0.000 0.443 215 A N 0.575 123.399 122.820 0.008 0.000 1.877 215 A HA -0.090 4.231 4.320 0.001 0.000 0.216 215 A C 1.978 179.594 177.584 0.053 0.000 1.186 215 A CA 1.473 53.531 52.037 0.035 0.000 0.620 215 A CB -0.756 18.229 19.000 -0.025 0.000 0.822 215 A HN 0.281 nan 8.150 nan 0.000 0.443 216 L N -0.002 121.201 121.223 -0.033 0.000 2.129 216 L HA -0.147 4.194 4.340 0.001 0.000 0.212 216 L C 2.809 179.704 176.870 0.042 0.000 1.087 216 L CA 2.148 56.972 54.840 -0.026 0.000 0.757 216 L CB -0.878 41.141 42.059 -0.066 0.000 0.896 216 L HN 0.473 nan 8.230 nan 0.000 0.434 217 S N -1.156 114.572 115.700 0.047 0.000 2.377 217 S HA -0.135 4.336 4.470 0.001 0.000 0.223 217 S C 1.662 176.224 174.600 -0.063 0.000 1.030 217 S CA 1.010 59.230 58.200 0.034 0.000 0.970 217 S CB -0.148 63.082 63.200 0.050 0.000 0.830 217 S HN 0.451 nan 8.310 nan 0.000 0.473 218 D N 0.600 120.947 120.400 -0.088 0.000 2.178 218 D HA -0.071 4.569 4.640 0.001 0.000 0.201 218 D C 1.162 177.144 176.300 -0.530 0.000 0.980 218 D CA 1.017 54.868 54.000 -0.247 0.000 0.842 218 D CB -0.448 40.247 40.800 -0.175 0.000 0.948 218 D HN 0.586 nan 8.370 nan 0.000 0.472 219 H N 0.221 119.104 119.070 -0.311 0.000 2.538 219 H HA 0.029 4.586 4.556 0.001 0.000 0.286 219 H C 0.061 175.280 175.328 -0.181 0.000 1.035 219 H CA 0.160 56.045 56.048 -0.272 0.000 1.169 219 H CB 0.033 29.715 29.762 -0.134 0.000 1.417 219 H HN 0.298 nan 8.280 nan 0.000 0.567 220 H N -1.043 118.075 119.070 0.081 0.000 2.776 220 H HA -0.166 4.390 4.556 0.001 0.000 0.300 220 H C 0.559 175.940 175.328 0.088 0.000 1.161 220 H CA 0.839 56.930 56.048 0.071 0.000 1.147 220 H CB -2.631 27.162 29.762 0.051 0.000 1.366 220 H HN 0.480 nan 8.280 nan 0.000 0.397 221 I N -2.662 118.000 120.570 0.154 0.000 2.519 221 I HA 0.280 4.450 4.170 0.001 0.000 0.287 221 I C 0.475 176.697 176.117 0.175 0.000 1.047 221 I CA -0.790 60.588 61.300 0.130 0.000 1.381 221 I CB 0.623 38.647 38.000 0.039 0.000 1.417 221 I HN 0.039 nan 8.210 nan 0.000 0.540 222 Y N 6.832 127.156 120.300 0.040 0.000 2.585 222 Y HA 0.315 4.866 4.550 0.001 0.000 0.354 222 Y C 0.462 176.386 175.900 0.040 0.000 1.024 222 Y CA -0.472 57.653 58.100 0.042 0.000 1.321 222 Y CB 0.657 39.136 38.460 0.032 0.000 1.151 222 Y HN 0.726 nan 8.280 nan 0.000 0.525 223 L N 4.228 125.347 121.223 -0.174 0.000 2.079 223 L HA -0.192 4.149 4.340 0.001 0.000 0.210 223 L C 1.881 178.549 176.870 -0.337 0.000 1.081 223 L CA 1.588 56.324 54.840 -0.174 0.000 0.752 223 L CB -0.679 41.340 42.059 -0.067 0.000 0.896 223 L HN 0.598 nan 8.230 nan 0.000 0.433 224 E N -0.861 118.920 120.200 -0.698 0.000 2.338 224 E HA -0.066 4.284 4.350 0.001 0.000 0.197 224 E C 1.771 178.145 176.600 -0.376 0.000 1.007 224 E CA 0.958 57.033 56.400 -0.542 0.000 0.849 224 E CB -0.324 29.029 29.700 -0.578 0.000 0.774 224 E HN 0.400 nan 8.360 nan 0.000 0.506 225 G N 0.587 109.131 108.800 -0.426 0.000 3.702 225 G HA2 0.159 4.120 3.960 0.001 0.000 0.288 225 G HA3 0.159 4.120 3.960 0.001 0.000 0.288 225 G C -0.082 174.800 174.900 -0.030 0.000 1.193 225 G CA 0.159 45.253 45.100 -0.009 0.000 0.952 225 G HN 0.202 nan 8.290 nan 0.000 0.544 226 T N -2.776 111.718 114.554 -0.099 0.000 2.865 226 T HA 0.783 5.134 4.350 0.001 0.000 0.294 226 T C -1.334 173.298 174.700 -0.112 0.000 1.119 226 T CA -0.847 61.204 62.100 -0.081 0.000 1.007 226 T CB 2.650 71.481 68.868 -0.061 0.000 1.225 226 T HN -0.076 nan 8.240 nan 0.000 0.515 227 L N 0.481 121.640 121.223 -0.107 0.000 2.393 227 L HA 0.804 5.145 4.340 0.001 0.000 0.260 227 L C -1.521 175.276 176.870 -0.121 0.000 1.002 227 L CA -0.894 53.853 54.840 -0.154 0.000 0.818 227 L CB 2.154 44.090 42.059 -0.205 0.000 1.369 227 L HN 0.867 nan 8.230 nan 0.000 0.412 228 L N 2.425 123.545 121.223 -0.172 0.000 2.349 228 L HA 0.546 4.887 4.340 0.001 0.000 0.278 228 L C -0.627 176.124 176.870 -0.197 0.000 0.996 228 L CA -0.238 54.511 54.840 -0.151 0.000 0.825 228 L CB 1.179 43.151 42.059 -0.145 0.000 1.243 228 L HN 0.606 nan 8.230 nan 0.000 0.412 229 K N 7.596 127.929 120.400 -0.112 0.000 2.423 229 K HA 0.515 4.836 4.320 0.001 0.000 0.234 229 K C -2.695 173.884 176.600 -0.035 0.000 1.051 229 K CA -1.624 54.611 56.287 -0.086 0.000 1.021 229 K CB 0.782 33.272 32.500 -0.016 0.000 1.474 229 K HN 0.429 nan 8.250 nan 0.000 0.474 230 P HA 0.170 nan 4.420 nan 0.000 0.286 230 P C -1.237 176.160 177.300 0.161 0.000 1.292 230 P CA -0.709 62.411 63.100 0.034 0.000 0.842 230 P CB 0.982 32.681 31.700 -0.001 0.000 1.207 231 N N 0.397 119.184 118.700 0.145 0.000 2.515 231 N HA 0.224 4.965 4.740 0.001 0.000 0.279 231 N C 0.079 175.708 175.510 0.198 0.000 1.164 231 N CA -0.421 52.723 53.050 0.156 0.000 0.982 231 N CB 0.669 39.203 38.487 0.078 0.000 1.170 231 N HN 0.372 nan 8.380 nan 0.000 0.474 232 M N 0.564 120.243 119.600 0.132 0.000 2.202 232 M HA 0.156 4.637 4.480 0.001 0.000 0.316 232 M C -0.075 176.231 176.300 0.010 0.000 1.138 232 M CA -0.777 54.525 55.300 0.004 0.000 1.151 232 M CB 1.113 33.610 32.600 -0.172 0.000 1.422 232 M HN 0.220 nan 8.290 nan 0.000 0.471 233 V N 1.733 121.641 119.914 -0.010 0.000 2.389 233 V HA 0.321 4.442 4.120 0.001 0.000 0.264 233 V C 0.336 176.393 176.094 -0.061 0.000 1.049 233 V CA -0.137 62.155 62.300 -0.013 0.000 0.932 233 V CB 0.091 31.912 31.823 -0.003 0.000 1.011 233 V HN 0.999 nan 8.190 nan 0.000 0.475 234 T N 4.201 118.718 114.554 -0.061 0.000 2.864 234 T HA 0.646 4.997 4.350 0.001 0.000 0.299 234 T C -3.078 171.537 174.700 -0.142 0.000 1.166 234 T CA -2.008 60.021 62.100 -0.118 0.000 1.007 234 T CB 2.690 71.517 68.868 -0.068 0.000 1.219 234 T HN 0.377 nan 8.240 nan 0.000 0.506 235 P HA 0.327 nan 4.420 nan 0.000 0.274 235 P C 0.591 177.711 177.300 -0.299 0.000 1.246 235 P CA -0.028 62.914 63.100 -0.262 0.000 0.795 235 P CB 0.161 31.747 31.700 -0.190 0.000 1.006 236 G N -0.177 108.212 108.800 -0.685 0.000 2.554 236 G HA2 -0.044 3.917 3.960 0.001 0.000 0.238 236 G HA3 -0.044 3.917 3.960 0.001 0.000 0.238 236 G C 0.816 175.605 174.900 -0.185 0.000 1.259 236 G CA -0.131 44.561 45.100 -0.680 0.000 0.843 236 G HN 0.598 nan 8.290 nan 0.000 0.582 237 H N 1.242 120.243 119.070 -0.115 0.000 2.426 237 H HA -0.148 4.409 4.556 0.001 0.000 0.298 237 H C 2.431 177.726 175.328 -0.054 0.000 1.107 237 H CA 1.053 57.066 56.048 -0.058 0.000 1.298 237 H CB 0.360 30.107 29.762 -0.025 0.000 1.377 237 H HN 0.507 nan 8.280 nan 0.000 0.519 238 A N 0.613 123.471 122.820 0.063 0.000 2.460 238 A HA 0.496 4.816 4.320 0.001 0.000 0.258 238 A C 0.808 178.387 177.584 -0.008 0.000 1.300 238 A CA 0.110 52.160 52.037 0.023 0.000 0.913 238 A CB -0.025 18.991 19.000 0.026 0.000 1.031 238 A HN 0.325 nan 8.150 nan 0.000 0.512 239 A N -0.503 122.297 122.820 -0.033 0.000 2.477 239 A HA 0.421 4.742 4.320 0.001 0.000 0.246 239 A C 1.333 178.925 177.584 0.013 0.000 1.078 239 A CA 0.612 52.634 52.037 -0.025 0.000 0.770 239 A CB 0.004 18.984 19.000 -0.033 0.000 1.011 239 A HN 0.291 nan 8.150 nan 0.000 0.494 240 T N 1.427 115.989 114.554 0.013 0.000 2.732 240 T HA -0.063 4.288 4.350 0.001 0.000 0.261 240 T C 1.244 175.939 174.700 -0.009 0.000 1.040 240 T CA 1.092 63.192 62.100 0.001 0.000 1.145 240 T CB -0.183 68.681 68.868 -0.005 0.000 0.866 240 T HN 0.744 nan 8.240 nan 0.000 0.427 241 Q N 1.080 120.877 119.800 -0.006 0.000 2.479 241 Q HA 0.110 4.450 4.340 0.001 0.000 0.267 241 Q C -0.744 175.186 176.000 -0.117 0.000 1.071 241 Q CA 0.691 56.430 55.803 -0.107 0.000 0.935 241 Q CB 0.425 29.066 28.738 -0.162 0.000 1.295 241 Q HN 0.053 nan 8.270 nan 0.000 0.476 242 K N 1.201 121.414 120.400 -0.312 0.000 2.318 242 K HA 0.477 4.798 4.320 0.001 0.000 0.249 242 K C -1.638 174.705 176.600 -0.428 0.000 0.942 242 K CA -0.336 55.835 56.287 -0.193 0.000 0.808 242 K CB 1.272 33.698 32.500 -0.124 0.000 1.189 242 K HN 0.340 nan 8.250 nan 0.000 0.428 243 Y N -0.873 119.386 120.300 -0.068 0.000 2.545 243 Y HA 0.400 4.951 4.550 0.001 0.000 0.348 243 Y C 0.351 176.178 175.900 -0.122 0.000 1.002 243 Y CA -1.072 56.986 58.100 -0.071 0.000 1.039 243 Y CB 1.940 40.368 38.460 -0.053 0.000 1.271 243 Y HN 0.609 nan 8.280 nan 0.000 0.467 244 S N 0.224 115.956 115.700 0.053 0.000 2.632 244 S HA 0.196 4.667 4.470 0.001 0.000 0.267 244 S C 0.621 175.186 174.600 -0.058 0.000 1.276 244 S CA -0.499 57.671 58.200 -0.049 0.000 0.998 244 S CB 0.578 63.786 63.200 0.015 0.000 0.953 244 S HN 0.770 nan 8.310 nan 0.000 0.547 245 H N 0.922 120.025 119.070 0.055 0.000 2.387 245 H HA -0.047 4.510 4.556 0.001 0.000 0.299 245 H C 1.762 177.111 175.328 0.035 0.000 1.090 245 H CA 1.983 58.054 56.048 0.038 0.000 1.332 245 H CB -0.281 29.501 29.762 0.034 0.000 1.386 245 H HN 0.700 nan 8.280 nan 0.000 0.516 246 E N 1.017 121.309 120.200 0.153 0.000 2.077 246 E HA -0.130 4.221 4.350 0.001 0.000 0.193 246 E C 2.238 178.887 176.600 0.082 0.000 0.989 246 E CA 0.921 57.382 56.400 0.102 0.000 0.800 246 E CB -0.117 29.633 29.700 0.083 0.000 0.746 246 E HN 0.589 nan 8.360 nan 0.000 0.452 247 E N -0.045 120.206 120.200 0.085 0.000 2.051 247 E HA -0.169 4.182 4.350 0.001 0.000 0.192 247 E C 2.236 178.867 176.600 0.052 0.000 0.991 247 E CA 1.310 57.765 56.400 0.092 0.000 0.799 247 E CB -0.325 29.474 29.700 0.165 0.000 0.748 247 E HN 0.419 nan 8.360 nan 0.000 0.449 248 I N -1.065 119.523 120.570 0.029 0.000 2.676 248 I HA -0.026 4.145 4.170 0.001 0.000 0.259 248 I C 2.148 178.259 176.117 -0.010 0.000 1.194 248 I CA 1.252 62.537 61.300 -0.025 0.000 1.473 248 I CB 0.021 37.994 38.000 -0.045 0.000 1.096 248 I HN -0.086 nan 8.210 nan 0.000 0.443 249 A N 0.674 123.507 122.820 0.023 0.000 1.929 249 A HA -0.056 4.265 4.320 0.001 0.000 0.216 249 A C 2.275 179.883 177.584 0.040 0.000 1.176 249 A CA 1.856 53.904 52.037 0.019 0.000 0.628 249 A CB -0.630 18.398 19.000 0.045 0.000 0.816 249 A HN 0.548 nan 8.150 nan 0.000 0.444 250 M N 0.114 119.744 119.600 0.049 0.000 2.156 250 M HA 0.090 4.570 4.480 0.001 0.000 0.264 250 M C 2.146 178.481 176.300 0.057 0.000 1.067 250 M CA 1.656 56.991 55.300 0.059 0.000 1.131 250 M CB -0.534 32.102 32.600 0.059 0.000 1.368 250 M HN 0.341 nan 8.290 nan 0.000 0.416 251 A N -1.307 121.536 122.820 0.039 0.000 1.933 251 A HA -0.131 4.190 4.320 0.001 0.000 0.218 251 A C 2.183 179.793 177.584 0.043 0.000 1.175 251 A CA 2.220 54.277 52.037 0.033 0.000 0.628 251 A CB -1.298 17.698 19.000 -0.005 0.000 0.814 251 A HN 0.554 nan 8.150 nan 0.000 0.444 252 T N -0.568 114.007 114.554 0.034 0.000 2.732 252 T HA -0.086 4.265 4.350 0.001 0.000 0.261 252 T C 1.878 176.652 174.700 0.123 0.000 1.040 252 T CA 1.577 63.710 62.100 0.055 0.000 1.145 252 T CB -0.361 68.492 68.868 -0.025 0.000 0.866 252 T HN 0.133 nan 8.240 nan 0.000 0.427 253 V N 1.623 121.620 119.914 0.139 0.000 2.515 253 V HA -0.160 3.961 4.120 0.001 0.000 0.250 253 V C 2.724 178.938 176.094 0.199 0.000 1.058 253 V CA 1.803 64.232 62.300 0.215 0.000 1.064 253 V CB -1.039 30.906 31.823 0.203 0.000 0.675 253 V HN 0.545 nan 8.190 nan 0.000 0.461 254 T N 0.494 115.128 114.554 0.133 0.000 2.701 254 T HA -0.139 4.212 4.350 0.001 0.000 0.263 254 T C 2.124 176.891 174.700 0.111 0.000 1.040 254 T CA 1.613 63.780 62.100 0.112 0.000 1.147 254 T CB -0.447 68.470 68.868 0.082 0.000 0.865 254 T HN 0.562 nan 8.240 nan 0.000 0.426 255 A N 1.161 124.037 122.820 0.094 0.000 1.948 255 A HA -0.049 4.272 4.320 0.001 0.000 0.220 255 A C 2.293 179.925 177.584 0.081 0.000 1.177 255 A CA 1.356 53.438 52.037 0.074 0.000 0.636 255 A CB -0.879 18.157 19.000 0.060 0.000 0.815 255 A HN 0.491 nan 8.150 nan 0.000 0.449 256 L N -1.349 119.939 121.223 0.108 0.000 2.109 256 L HA -0.111 4.229 4.340 0.001 0.000 0.207 256 L C 2.706 179.729 176.870 0.255 0.000 1.086 256 L CA 1.036 55.918 54.840 0.071 0.000 0.760 256 L CB -0.419 41.599 42.059 -0.068 0.000 0.910 256 L HN 0.337 nan 8.230 nan 0.000 0.437 257 R N 0.623 121.330 120.500 0.343 0.000 2.241 257 R HA -0.097 4.244 4.340 0.001 0.000 0.224 257 R C 1.281 177.681 176.300 0.168 0.000 1.101 257 R CA 0.815 57.100 56.100 0.308 0.000 0.995 257 R CB -0.168 30.235 30.300 0.172 0.000 0.870 257 R HN 0.480 nan 8.270 nan 0.000 0.463 258 R N -0.041 120.531 120.500 0.120 0.000 2.586 258 R HA 0.163 4.504 4.340 0.001 0.000 0.336 258 R C 0.433 176.760 176.300 0.046 0.000 1.060 258 R CA 0.462 56.602 56.100 0.067 0.000 1.079 258 R CB 0.544 30.872 30.300 0.048 0.000 1.317 258 R HN 0.103 nan 8.270 nan 0.000 0.568 259 T N -4.224 110.359 114.554 0.048 0.000 3.304 259 T HA 0.125 4.475 4.350 0.001 0.000 0.269 259 T C 0.358 175.004 174.700 -0.090 0.000 0.895 259 T CA -0.109 62.004 62.100 0.021 0.000 0.948 259 T CB 0.167 69.066 68.868 0.053 0.000 1.242 259 T HN -0.051 nan 8.240 nan 0.000 0.522 260 V N 4.739 124.583 119.914 -0.117 0.000 2.353 260 V HA 0.402 4.523 4.120 0.001 0.000 0.264 260 V C -2.532 173.504 176.094 -0.097 0.000 1.049 260 V CA -1.906 60.165 62.300 -0.381 0.000 0.896 260 V CB 0.514 32.067 31.823 -0.451 0.000 1.025 260 V HN 0.260 nan 8.190 nan 0.000 0.475 261 P HA 0.072 nan 4.420 nan 0.000 0.265 261 P C -1.726 175.638 177.300 0.106 0.000 1.187 261 P CA -1.024 62.021 63.100 -0.091 0.000 0.766 261 P CB 0.174 31.772 31.700 -0.171 0.000 0.820 262 P HA -0.178 nan 4.420 nan 0.000 0.226 262 P C 0.860 178.187 177.300 0.044 0.000 1.146 262 P CA 1.227 64.315 63.100 -0.020 0.000 0.773 262 P CB -0.223 31.376 31.700 -0.168 0.000 0.772 263 A N -0.035 122.795 122.820 0.017 0.000 2.066 263 A HA 0.022 4.343 4.320 0.001 0.000 0.218 263 A C 1.247 178.814 177.584 -0.027 0.000 1.157 263 A CA 0.371 52.397 52.037 -0.018 0.000 0.670 263 A CB -0.988 17.983 19.000 -0.049 0.000 0.804 263 A HN 0.073 nan 8.150 nan 0.000 0.453 264 V N 1.675 121.600 119.914 0.017 0.000 2.458 264 V HA -0.023 4.098 4.120 0.001 0.000 0.287 264 V C 1.649 177.736 176.094 -0.012 0.000 1.009 264 V CA 0.886 63.167 62.300 -0.031 0.000 1.091 264 V CB 0.277 32.040 31.823 -0.100 0.000 0.960 264 V HN 0.573 nan 8.190 nan 0.000 0.476 265 T N 3.812 118.286 114.554 -0.133 0.000 2.778 265 T HA 0.027 4.378 4.350 0.001 0.000 0.269 265 T C 0.790 175.377 174.700 -0.189 0.000 1.050 265 T CA 1.523 63.472 62.100 -0.251 0.000 1.137 265 T CB -0.071 68.524 68.868 -0.454 0.000 0.860 265 T HN 1.008 nan 8.240 nan 0.000 0.468 266 G N -0.750 107.944 108.800 -0.177 0.000 2.547 266 G HA2 0.480 4.440 3.960 0.001 0.000 0.291 266 G HA3 0.480 4.440 3.960 0.001 0.000 0.291 266 G C -2.060 172.661 174.900 -0.297 0.000 1.471 266 G CA -0.792 44.197 45.100 -0.184 0.000 0.798 266 G HN 0.073 nan 8.290 nan 0.000 0.504 267 V N 1.156 120.848 119.914 -0.370 0.000 2.409 267 V HA 0.640 4.761 4.120 0.001 0.000 0.291 267 V C 0.265 176.010 176.094 -0.581 0.000 1.020 267 V CA -0.333 61.627 62.300 -0.566 0.000 0.848 267 V CB 1.467 32.793 31.823 -0.830 0.000 0.990 267 V HN 1.102 nan 8.190 nan 0.000 0.430 268 T N 1.858 116.118 114.554 -0.489 0.000 2.947 268 T HA 0.567 4.918 4.350 0.001 0.000 0.337 268 T C -0.452 174.092 174.700 -0.261 0.000 1.139 268 T CA -0.398 61.482 62.100 -0.367 0.000 0.992 268 T CB -0.296 68.390 68.868 -0.304 0.000 1.043 268 T HN 0.138 nan 8.240 nan 0.000 0.498 269 F N 3.641 123.574 119.950 -0.028 0.000 2.578 269 F HA 0.321 4.849 4.527 0.001 0.000 0.376 269 F C 0.766 176.700 175.800 0.224 0.000 1.085 269 F CA -1.235 56.819 58.000 0.090 0.000 1.260 269 F CB 0.199 39.292 39.000 0.156 0.000 1.095 269 F HN 0.545 nan 8.300 nan 0.000 0.573 270 L N 0.958 122.420 121.223 0.398 0.000 2.334 270 L HA 0.485 4.826 4.340 0.001 0.000 0.277 270 L C 0.881 177.948 176.870 0.327 0.000 1.075 270 L CA -0.189 54.858 54.840 0.345 0.000 0.804 270 L CB 0.988 43.165 42.059 0.196 0.000 1.174 270 L HN 0.590 nan 8.230 nan 0.000 0.438 271 S N 1.088 116.915 115.700 0.210 0.000 2.496 271 S HA 0.120 4.591 4.470 0.001 0.000 0.224 271 S C 1.300 175.898 174.600 -0.002 0.000 0.996 271 S CA 0.086 58.247 58.200 -0.064 0.000 0.927 271 S CB -1.136 61.778 63.200 -0.477 0.000 0.774 271 S HN 1.542 nan 8.310 nan 0.000 0.524 272 G N 1.217 110.048 108.800 0.052 0.000 2.089 272 G HA2 0.139 4.100 3.960 0.001 0.000 0.250 272 G HA3 0.139 4.100 3.960 0.001 0.000 0.250 272 G C 1.081 176.028 174.900 0.079 0.000 0.772 272 G CA 0.258 45.392 45.100 0.056 0.000 1.141 272 G HN 1.749 nan 8.290 nan 0.000 0.356 273 G N -0.101 108.746 108.800 0.078 0.000 2.258 273 G HA2 -0.262 3.699 3.960 0.001 0.000 0.233 273 G HA3 -0.262 3.699 3.960 0.001 0.000 0.233 273 G C 0.585 175.529 174.900 0.073 0.000 1.006 273 G CA 0.665 45.844 45.100 0.133 0.000 0.620 273 G HN 1.035 nan 8.290 nan 0.000 0.511 274 Q N 1.357 121.181 119.800 0.039 0.000 2.454 274 Q HA 0.483 4.823 4.340 0.001 0.000 0.247 274 Q C 1.083 177.047 176.000 -0.060 0.000 1.028 274 Q CA 0.432 56.229 55.803 -0.010 0.000 0.910 274 Q CB 0.828 29.538 28.738 -0.047 0.000 1.276 274 Q HN 0.725 nan 8.270 nan 0.000 0.489 275 S N 0.411 116.080 115.700 -0.051 0.000 2.624 275 S HA 0.048 4.519 4.470 0.001 0.000 0.263 275 S C 0.675 175.220 174.600 -0.091 0.000 1.287 275 S CA -0.545 57.623 58.200 -0.054 0.000 0.990 275 S CB 0.920 64.104 63.200 -0.027 0.000 0.950 275 S HN 0.664 nan 8.310 nan 0.000 0.561 276 E N 0.474 120.627 120.200 -0.078 0.000 2.058 276 E HA -0.214 4.137 4.350 0.001 0.000 0.194 276 E C 1.847 178.385 176.600 -0.103 0.000 0.997 276 E CA 1.564 57.903 56.400 -0.102 0.000 0.801 276 E CB -0.193 29.478 29.700 -0.048 0.000 0.746 276 E HN 0.801 nan 8.360 nan 0.000 0.450 277 E N 1.086 121.259 120.200 -0.046 0.000 2.072 277 E HA -0.199 4.152 4.350 0.001 0.000 0.191 277 E C 1.836 178.422 176.600 -0.023 0.000 0.985 277 E CA 1.219 57.613 56.400 -0.011 0.000 0.801 277 E CB -0.012 29.709 29.700 0.035 0.000 0.750 277 E HN 0.249 nan 8.360 nan 0.000 0.452 278 E N -0.509 119.680 120.200 -0.019 0.000 2.031 278 E HA -0.221 4.130 4.350 0.001 0.000 0.193 278 E C 1.951 178.528 176.600 -0.039 0.000 0.994 278 E CA 1.137 57.544 56.400 0.012 0.000 0.800 278 E CB -0.254 29.465 29.700 0.032 0.000 0.752 278 E HN 0.311 nan 8.360 nan 0.000 0.447 279 A N 0.382 123.128 122.820 -0.123 0.000 1.978 279 A HA -0.193 4.128 4.320 0.001 0.000 0.220 279 A C 2.319 179.854 177.584 -0.082 0.000 1.170 279 A CA 1.971 53.893 52.037 -0.191 0.000 0.636 279 A CB -0.455 18.196 19.000 -0.582 0.000 0.810 279 A HN 0.259 nan 8.150 nan 0.000 0.448 280 S N -0.313 115.305 115.700 -0.137 0.000 2.371 280 S HA -0.023 4.448 4.470 0.001 0.000 0.224 280 S C 1.800 176.309 174.600 -0.152 0.000 1.029 280 S CA 1.243 59.306 58.200 -0.229 0.000 0.978 280 S CB -0.417 62.474 63.200 -0.515 0.000 0.833 280 S HN 0.565 nan 8.310 nan 0.000 0.466 281 I N 2.281 122.804 120.570 -0.078 0.000 2.226 281 I HA -0.192 3.979 4.170 0.001 0.000 0.245 281 I C 2.092 178.140 176.117 -0.115 0.000 1.100 281 I CA 0.905 62.148 61.300 -0.095 0.000 1.374 281 I CB -0.493 37.293 38.000 -0.357 0.000 1.057 281 I HN 0.243 nan 8.210 nan 0.000 0.413 282 N N 1.032 119.696 118.700 -0.060 0.000 2.106 282 N HA -0.145 4.596 4.740 0.001 0.000 0.188 282 N C 1.991 177.479 175.510 -0.036 0.000 1.029 282 N CA 1.096 54.146 53.050 -0.001 0.000 0.848 282 N CB -0.427 38.068 38.487 0.013 0.000 1.007 282 N HN 0.323 nan 8.380 nan 0.000 0.423 283 L N 1.075 122.289 121.223 -0.016 0.000 2.079 283 L HA -0.216 4.125 4.340 0.001 0.000 0.210 283 L C 2.009 178.906 176.870 0.045 0.000 1.081 283 L CA 1.382 56.236 54.840 0.023 0.000 0.752 283 L CB -0.258 41.880 42.059 0.131 0.000 0.896 283 L HN 0.162 nan 8.230 nan 0.000 0.433 284 N N -0.159 118.563 118.700 0.038 0.000 2.142 284 N HA -0.158 4.583 4.740 0.001 0.000 0.186 284 N C 1.765 177.311 175.510 0.059 0.000 1.023 284 N CA 1.571 54.663 53.050 0.070 0.000 0.852 284 N CB -0.080 38.479 38.487 0.120 0.000 0.998 284 N HN 0.379 nan 8.380 nan 0.000 0.424 285 A N 0.481 123.323 122.820 0.038 0.000 1.933 285 A HA -0.050 4.271 4.320 0.001 0.000 0.218 285 A C 2.265 179.880 177.584 0.052 0.000 1.175 285 A CA 1.032 53.098 52.037 0.049 0.000 0.628 285 A CB -0.759 18.282 19.000 0.068 0.000 0.814 285 A HN 0.405 nan 8.150 nan 0.000 0.444 286 I N 0.138 120.727 120.570 0.032 0.000 2.208 286 I HA -0.258 3.912 4.170 0.001 0.000 0.245 286 I C 1.718 177.899 176.117 0.107 0.000 1.097 286 I CA 1.192 62.522 61.300 0.049 0.000 1.363 286 I CB -0.383 37.604 38.000 -0.021 0.000 1.051 286 I HN 0.332 nan 8.210 nan 0.000 0.413 287 N N 0.735 119.500 118.700 0.109 0.000 2.521 287 N HA -0.064 4.677 4.740 0.001 0.000 0.188 287 N C 1.136 176.697 175.510 0.085 0.000 1.146 287 N CA 0.712 53.830 53.050 0.114 0.000 0.893 287 N CB 0.183 38.737 38.487 0.113 0.000 0.975 287 N HN 0.414 nan 8.380 nan 0.000 0.451 288 K N 0.189 120.633 120.400 0.073 0.000 2.358 288 K HA 0.218 4.538 4.320 0.001 0.000 0.200 288 K C 0.195 176.829 176.600 0.057 0.000 1.030 288 K CA -0.189 56.133 56.287 0.059 0.000 1.097 288 K CB 0.946 33.477 32.500 0.053 0.000 0.862 288 K HN -0.039 nan 8.250 nan 0.000 0.534 289 A N 4.104 126.964 122.820 0.067 0.000 2.524 289 A HA 0.097 4.418 4.320 0.001 0.000 0.250 289 A C -1.751 175.865 177.584 0.054 0.000 1.078 289 A CA -0.768 51.308 52.037 0.065 0.000 0.761 289 A CB -0.250 18.800 19.000 0.082 0.000 1.012 289 A HN -0.012 nan 8.150 nan 0.000 0.500 290 P HA 0.173 nan 4.420 nan 0.000 0.246 290 P C -0.869 176.448 177.300 0.028 0.000 1.675 290 P CA 0.727 63.847 63.100 0.032 0.000 0.908 290 P CB -0.536 31.182 31.700 0.030 0.000 1.890 291 L N -0.384 120.857 121.223 0.030 0.000 2.465 291 L HA 0.419 4.760 4.340 0.001 0.000 0.257 291 L C 0.060 176.927 176.870 -0.004 0.000 0.988 291 L CA -1.347 53.504 54.840 0.018 0.000 0.827 291 L CB 2.581 44.664 42.059 0.041 0.000 1.397 291 L HN -0.096 nan 8.230 nan 0.000 0.410 292 L N 2.124 123.322 121.223 -0.042 0.000 2.418 292 L HA 0.218 4.559 4.340 0.001 0.000 0.274 292 L C -0.675 176.090 176.870 -0.176 0.000 1.135 292 L CA -0.152 54.630 54.840 -0.096 0.000 0.870 292 L CB 0.306 42.296 42.059 -0.115 0.000 1.154 292 L HN 0.502 nan 8.230 nan 0.000 0.462 293 K N 7.077 127.368 120.400 -0.181 0.000 2.334 293 K HA 0.329 4.649 4.320 0.001 0.000 0.265 293 K C -1.700 174.606 176.600 -0.489 0.000 1.039 293 K CA -1.325 54.776 56.287 -0.310 0.000 0.920 293 K CB 1.050 33.572 32.500 0.037 0.000 1.160 293 K HN 0.378 nan 8.250 nan 0.000 0.451 294 P HA -0.013 nan 4.420 nan 0.000 0.249 294 P C -0.841 176.093 177.300 -0.610 0.000 1.229 294 P CA 0.235 62.849 63.100 -0.811 0.000 0.788 294 P CB 0.284 31.435 31.700 -0.916 0.000 1.072 295 W N -0.644 120.622 121.300 -0.058 0.000 2.975 295 W HA 0.697 5.357 4.660 0.001 0.000 0.342 295 W C -0.660 175.812 176.519 -0.077 0.000 1.168 295 W CA -1.760 55.532 57.345 -0.087 0.000 1.141 295 W CB 0.866 30.254 29.460 -0.121 0.000 1.445 295 W HN -0.230 nan 8.180 nan 0.000 0.560 296 A N 1.930 124.859 122.820 0.181 0.000 2.511 296 A HA 0.416 4.737 4.320 0.001 0.000 0.242 296 A C -0.829 176.801 177.584 0.076 0.000 1.069 296 A CA 0.042 52.127 52.037 0.079 0.000 0.763 296 A CB 0.181 19.164 19.000 -0.027 0.000 1.001 296 A HN 0.453 nan 8.150 nan 0.000 0.498 297 L N 3.061 124.350 121.223 0.110 0.000 2.366 297 L HA 0.521 4.862 4.340 0.001 0.000 0.266 297 L C 0.561 177.524 176.870 0.154 0.000 1.010 297 L CA 0.560 55.489 54.840 0.149 0.000 0.879 297 L CB 0.833 43.087 42.059 0.324 0.000 1.228 297 L HN 0.978 nan 8.230 nan 0.000 0.439 298 T N 2.289 116.867 114.554 0.040 0.000 2.573 298 T HA 0.694 5.044 4.350 0.001 0.000 0.259 298 T C -1.115 173.616 174.700 0.051 0.000 0.886 298 T CA -0.319 61.815 62.100 0.057 0.000 1.110 298 T CB 0.814 69.601 68.868 -0.135 0.000 1.421 298 T HN 0.101 nan 8.240 nan 0.000 0.523 299 F N 0.110 119.905 119.950 -0.258 0.000 2.538 299 F HA 0.846 5.374 4.527 0.001 0.000 0.325 299 F C -0.069 175.467 175.800 -0.441 0.000 1.066 299 F CA -1.186 56.467 58.000 -0.578 0.000 0.946 299 F CB 1.792 40.000 39.000 -1.320 0.000 1.199 299 F HN 0.353 nan 8.300 nan 0.000 0.473 300 S N 2.199 117.731 115.700 -0.280 0.000 2.317 300 S HA 0.418 4.889 4.470 0.001 0.000 0.144 300 S C -1.796 172.937 174.600 0.222 0.000 1.660 300 S CA -0.395 57.754 58.200 -0.085 0.000 1.273 300 S CB -0.657 62.507 63.200 -0.061 0.000 1.330 300 S HN 0.505 nan 8.310 nan 0.000 0.395 301 Y N 0.919 121.398 120.300 0.299 0.000 2.334 301 Y HA 0.652 5.203 4.550 0.001 0.000 0.328 301 Y C 1.282 177.278 175.900 0.160 0.000 1.130 301 Y CA -0.599 57.635 58.100 0.223 0.000 1.163 301 Y CB 1.094 39.683 38.460 0.216 0.000 1.207 301 Y HN 0.466 nan 8.280 nan 0.000 0.471 302 G N 2.152 111.119 108.800 0.280 0.000 2.534 302 G HA2 0.016 3.977 3.960 0.001 0.000 0.224 302 G HA3 0.016 3.977 3.960 0.001 0.000 0.224 302 G C 1.117 176.098 174.900 0.134 0.000 1.822 302 G CA -0.235 44.964 45.100 0.166 0.000 0.805 302 G HN 0.494 nan 8.290 nan 0.000 0.649 303 R N 1.292 121.844 120.500 0.087 0.000 2.096 303 R HA 0.136 4.477 4.340 0.001 0.000 0.235 303 R C 2.530 178.851 176.300 0.035 0.000 1.127 303 R CA 1.316 57.452 56.100 0.059 0.000 0.968 303 R CB -0.801 29.517 30.300 0.030 0.000 0.861 303 R HN 0.325 nan 8.270 nan 0.000 0.440 304 A N 0.034 122.837 122.820 -0.028 0.000 2.225 304 A HA -0.037 4.284 4.320 0.001 0.000 0.215 304 A C 1.552 179.143 177.584 0.013 0.000 1.164 304 A CA 0.996 52.954 52.037 -0.131 0.000 0.710 304 A CB -0.080 18.586 19.000 -0.557 0.000 0.780 304 A HN 0.185 nan 8.150 nan 0.000 0.473 305 L N -2.404 118.901 121.223 0.137 0.000 2.717 305 L HA 0.207 4.548 4.340 0.001 0.000 0.239 305 L C 1.899 178.908 176.870 0.231 0.000 1.086 305 L CA 1.127 56.098 54.840 0.218 0.000 0.897 305 L CB 0.004 42.265 42.059 0.336 0.000 1.214 305 L HN 0.405 nan 8.230 nan 0.000 0.508 306 Q N -1.459 118.437 119.800 0.159 0.000 2.317 306 Q HA 0.280 4.620 4.340 0.001 0.000 0.220 306 Q C 2.032 178.128 176.000 0.160 0.000 0.873 306 Q CA 0.527 56.424 55.803 0.157 0.000 0.936 306 Q CB 0.458 29.295 28.738 0.164 0.000 1.105 306 Q HN 0.374 nan 8.270 nan 0.000 0.520 307 A N 1.235 124.121 122.820 0.111 0.000 1.852 307 A HA -0.279 4.042 4.320 0.001 0.000 0.217 307 A C 2.226 179.868 177.584 0.097 0.000 1.215 307 A CA 2.286 54.373 52.037 0.084 0.000 0.641 307 A CB -0.930 18.098 19.000 0.045 0.000 0.838 307 A HN 0.272 nan 8.150 nan 0.000 0.450 308 S N -0.415 115.340 115.700 0.092 0.000 2.368 308 S HA -0.029 4.442 4.470 0.001 0.000 0.225 308 S C 2.324 177.006 174.600 0.136 0.000 1.030 308 S CA 1.308 59.566 58.200 0.096 0.000 0.999 308 S CB -0.620 62.628 63.200 0.080 0.000 0.844 308 S HN 0.855 nan 8.310 nan 0.000 0.459 309 A N 1.479 124.400 122.820 0.168 0.000 1.873 309 A HA -0.126 4.195 4.320 0.001 0.000 0.218 309 A C 2.149 179.905 177.584 0.288 0.000 1.193 309 A CA 1.694 53.858 52.037 0.211 0.000 0.629 309 A CB -0.923 18.196 19.000 0.199 0.000 0.826 309 A HN 0.421 nan 8.150 nan 0.000 0.447 310 L N -0.161 121.239 121.223 0.294 0.000 2.042 310 L HA -0.177 4.163 4.340 0.001 0.000 0.210 310 L C 2.398 179.408 176.870 0.232 0.000 1.076 310 L CA 2.663 57.679 54.840 0.293 0.000 0.749 310 L CB -0.402 41.741 42.059 0.139 0.000 0.893 310 L HN 0.493 nan 8.230 nan 0.000 0.432 311 K N -0.914 119.577 120.400 0.151 0.000 2.097 311 K HA -0.107 4.214 4.320 0.001 0.000 0.205 311 K C 1.859 178.525 176.600 0.110 0.000 1.050 311 K CA 1.156 57.498 56.287 0.092 0.000 0.938 311 K CB -0.169 32.370 32.500 0.065 0.000 0.718 311 K HN 0.424 nan 8.250 nan 0.000 0.442 312 A N -0.056 122.859 122.820 0.158 0.000 2.167 312 A HA -0.108 4.212 4.320 0.001 0.000 0.214 312 A C 1.633 179.360 177.584 0.238 0.000 1.151 312 A CA 0.625 52.758 52.037 0.161 0.000 0.735 312 A CB -0.587 18.506 19.000 0.154 0.000 0.802 312 A HN 0.696 nan 8.150 nan 0.000 0.467 313 W N 0.175 121.525 121.300 0.083 0.000 2.525 313 W HA 0.228 4.889 4.660 0.001 0.000 0.288 313 W C 1.610 178.171 176.519 0.070 0.000 1.200 313 W CA 1.213 58.624 57.345 0.110 0.000 1.349 313 W CB -0.468 29.090 29.460 0.163 0.000 1.102 313 W HN 0.543 nan 8.180 nan 0.000 0.558 314 G N 0.429 109.123 108.800 -0.177 0.000 2.230 314 G HA2 -0.202 3.759 3.960 0.001 0.000 0.270 314 G HA3 -0.202 3.759 3.960 0.001 0.000 0.270 314 G C 1.415 175.854 174.900 -0.768 0.000 0.987 314 G CA 1.545 46.417 45.100 -0.380 0.000 0.664 314 G HN 1.576 nan 8.290 nan 0.000 0.539 315 G N -1.731 106.041 108.800 -1.713 0.000 2.194 315 G HA2 -0.212 3.749 3.960 0.001 0.000 0.236 315 G HA3 -0.212 3.749 3.960 0.001 0.000 0.236 315 G C 0.324 174.797 174.900 -0.712 0.000 0.987 315 G CA 0.731 44.826 45.100 -1.674 0.000 0.635 315 G HN 1.038 nan 8.290 nan 0.000 0.520 316 K N 1.339 121.478 120.400 -0.434 0.000 2.276 316 K HA 0.375 4.695 4.320 0.001 0.000 0.285 316 K C 1.180 177.879 176.600 0.165 0.000 1.062 316 K CA -0.562 55.673 56.287 -0.087 0.000 0.918 316 K CB 1.465 33.937 32.500 -0.047 0.000 1.055 316 K HN 0.200 nan 8.250 nan 0.000 0.477 317 K N 1.819 122.275 120.400 0.093 0.000 2.218 317 K HA -0.181 4.140 4.320 0.001 0.000 0.205 317 K C 1.282 178.021 176.600 0.232 0.000 1.046 317 K CA 1.326 57.699 56.287 0.144 0.000 0.933 317 K CB 0.284 32.756 32.500 -0.047 0.000 0.728 317 K HN 0.604 nan 8.250 nan 0.000 0.454 318 E N 0.457 120.746 120.200 0.148 0.000 2.516 318 E HA -0.118 4.233 4.350 0.001 0.000 0.199 318 E C 0.665 177.361 176.600 0.161 0.000 1.069 318 E CA 0.677 57.155 56.400 0.130 0.000 0.876 318 E CB -0.137 29.608 29.700 0.076 0.000 0.843 318 E HN 0.225 nan 8.360 nan 0.000 0.530 319 N N 0.557 119.400 118.700 0.239 0.000 2.205 319 N HA 0.041 4.781 4.740 0.001 0.000 0.201 319 N C 1.567 177.254 175.510 0.295 0.000 1.128 319 N CA -0.103 53.099 53.050 0.253 0.000 0.867 319 N CB 0.274 38.922 38.487 0.270 0.000 0.996 319 N HN 0.110 nan 8.380 nan 0.000 0.503 320 L N 1.918 123.335 121.223 0.322 0.000 2.011 320 L HA -0.283 4.058 4.340 0.001 0.000 0.225 320 L C 2.048 178.997 176.870 0.132 0.000 1.084 320 L CA 2.026 57.002 54.840 0.226 0.000 0.791 320 L CB -0.388 41.802 42.059 0.218 0.000 0.898 320 L HN -0.143 nan 8.230 nan 0.000 0.440 321 K N -0.246 120.227 120.400 0.121 0.000 2.001 321 K HA -0.112 4.209 4.320 0.001 0.000 0.214 321 K C 2.122 178.778 176.600 0.094 0.000 1.050 321 K CA 1.906 58.247 56.287 0.090 0.000 0.934 321 K CB -1.126 31.422 32.500 0.080 0.000 0.718 321 K HN 0.547 nan 8.250 nan 0.000 0.443 322 A N 0.449 123.335 122.820 0.109 0.000 1.908 322 A HA -0.153 4.168 4.320 0.001 0.000 0.218 322 A C 2.326 179.984 177.584 0.123 0.000 1.181 322 A CA 2.318 54.418 52.037 0.106 0.000 0.627 322 A CB -0.968 18.096 19.000 0.108 0.000 0.818 322 A HN 0.342 nan 8.150 nan 0.000 0.445 323 A N -0.840 122.075 122.820 0.157 0.000 1.873 323 A HA -0.198 4.123 4.320 0.001 0.000 0.215 323 A C 2.117 179.779 177.584 0.130 0.000 1.186 323 A CA 1.581 53.722 52.037 0.174 0.000 0.616 323 A CB -0.599 18.541 19.000 0.234 0.000 0.823 323 A HN 0.639 nan 8.150 nan 0.000 0.442 324 Q N -1.098 118.757 119.800 0.092 0.000 2.170 324 Q HA -0.227 4.114 4.340 0.001 0.000 0.203 324 Q C 2.032 178.105 176.000 0.122 0.000 0.976 324 Q CA 1.541 57.404 55.803 0.099 0.000 0.858 324 Q CB -0.132 28.639 28.738 0.055 0.000 0.907 324 Q HN 0.711 nan 8.270 nan 0.000 0.433 325 E N 0.892 121.145 120.200 0.088 0.000 2.110 325 E HA -0.188 4.162 4.350 0.001 0.000 0.193 325 E C 1.698 178.334 176.600 0.060 0.000 0.988 325 E CA 1.048 57.485 56.400 0.061 0.000 0.804 325 E CB 0.127 29.860 29.700 0.055 0.000 0.745 325 E HN 0.216 nan 8.360 nan 0.000 0.458 326 E N -0.490 119.766 120.200 0.093 0.000 2.051 326 E HA -0.196 4.155 4.350 0.001 0.000 0.192 326 E C 1.981 178.643 176.600 0.103 0.000 0.991 326 E CA 1.122 57.578 56.400 0.093 0.000 0.799 326 E CB -0.661 29.109 29.700 0.117 0.000 0.748 326 E HN 0.431 nan 8.360 nan 0.000 0.449 327 Y N 1.783 122.090 120.300 0.013 0.000 2.145 327 Y HA -0.204 4.347 4.550 0.001 0.000 0.286 327 Y C 2.237 178.131 175.900 -0.010 0.000 1.145 327 Y CA 1.181 59.279 58.100 -0.004 0.000 1.148 327 Y CB -0.535 37.907 38.460 -0.030 0.000 0.981 327 Y HN -0.197 nan 8.280 nan 0.000 0.507 328 V N 0.717 120.481 119.914 -0.251 0.000 2.568 328 V HA -0.287 3.834 4.120 0.001 0.000 0.253 328 V C 2.355 178.322 176.094 -0.212 0.000 1.072 328 V CA 2.233 64.339 62.300 -0.323 0.000 1.084 328 V CB -0.760 30.988 31.823 -0.125 0.000 0.676 328 V HN 0.265 nan 8.190 nan 0.000 0.469 329 K N -0.086 120.246 120.400 -0.113 0.000 2.025 329 K HA -0.107 4.214 4.320 0.001 0.000 0.207 329 K C 2.393 178.936 176.600 -0.094 0.000 1.049 329 K CA 1.050 57.299 56.287 -0.064 0.000 0.933 329 K CB -0.080 32.414 32.500 -0.010 0.000 0.714 329 K HN 0.193 nan 8.250 nan 0.000 0.438 330 R N 0.065 120.497 120.500 -0.114 0.000 2.073 330 R HA 0.043 4.384 4.340 0.001 0.000 0.229 330 R C 2.214 178.364 176.300 -0.250 0.000 1.120 330 R CA 1.345 57.359 56.100 -0.143 0.000 0.967 330 R CB -1.145 29.117 30.300 -0.064 0.000 0.862 330 R HN 0.290 nan 8.270 nan 0.000 0.436 331 A N 1.264 123.890 122.820 -0.323 0.000 1.902 331 A HA -0.097 4.224 4.320 0.001 0.000 0.217 331 A C 2.364 179.796 177.584 -0.254 0.000 1.181 331 A CA 1.193 53.023 52.037 -0.345 0.000 0.623 331 A CB -0.576 18.121 19.000 -0.505 0.000 0.818 331 A HN 0.194 nan 8.150 nan 0.000 0.443 332 L N -1.010 120.094 121.223 -0.198 0.000 2.093 332 L HA -0.151 4.189 4.340 0.001 0.000 0.208 332 L C 3.111 179.921 176.870 -0.101 0.000 1.085 332 L CA 0.925 55.700 54.840 -0.109 0.000 0.755 332 L CB -0.608 41.411 42.059 -0.066 0.000 0.904 332 L HN 0.443 nan 8.230 nan 0.000 0.435 333 A N 0.414 123.148 122.820 -0.143 0.000 1.877 333 A HA -0.213 4.108 4.320 0.001 0.000 0.216 333 A C 2.061 179.374 177.584 -0.452 0.000 1.186 333 A CA 1.882 53.785 52.037 -0.224 0.000 0.620 333 A CB -0.578 18.238 19.000 -0.307 0.000 0.822 333 A HN 0.440 nan 8.150 nan 0.000 0.443 334 N N -0.180 118.222 118.700 -0.498 0.000 2.244 334 N HA -0.109 4.632 4.740 0.001 0.000 0.183 334 N C 1.985 177.280 175.510 -0.358 0.000 1.016 334 N CA 1.329 54.005 53.050 -0.623 0.000 0.866 334 N CB -0.287 37.467 38.487 -1.222 0.000 0.980 334 N HN 0.507 nan 8.380 nan 0.000 0.430 335 S N 0.940 116.531 115.700 -0.181 0.000 2.382 335 S HA 0.023 4.494 4.470 0.001 0.000 0.228 335 S C 2.007 176.638 174.600 0.051 0.000 1.027 335 S CA 0.582 58.823 58.200 0.069 0.000 0.991 335 S CB -0.086 63.147 63.200 0.054 0.000 0.823 335 S HN 0.216 nan 8.310 nan 0.000 0.469 336 L N 0.843 122.074 121.223 0.014 0.000 2.109 336 L HA 0.029 4.370 4.340 0.001 0.000 0.207 336 L C 2.939 179.859 176.870 0.083 0.000 1.086 336 L CA 1.055 55.940 54.840 0.075 0.000 0.760 336 L CB -0.634 41.520 42.059 0.158 0.000 0.910 336 L HN 0.415 nan 8.230 nan 0.000 0.437 337 A N 0.076 122.900 122.820 0.007 0.000 1.972 337 A HA -0.115 4.206 4.320 0.001 0.000 0.219 337 A C 2.414 180.046 177.584 0.080 0.000 1.169 337 A CA 1.461 53.513 52.037 0.025 0.000 0.635 337 A CB -0.552 18.381 19.000 -0.111 0.000 0.810 337 A HN 0.383 nan 8.150 nan 0.000 0.446 338 A N -0.864 122.019 122.820 0.105 0.000 2.216 338 A HA -0.061 4.260 4.320 0.001 0.000 0.214 338 A C 1.740 179.388 177.584 0.107 0.000 1.160 338 A CA 1.293 53.416 52.037 0.144 0.000 0.725 338 A CB -0.300 18.815 19.000 0.190 0.000 0.784 338 A HN 0.692 nan 8.150 nan 0.000 0.472 339 Q N -1.858 117.997 119.800 0.091 0.000 2.171 339 Q HA 0.329 4.669 4.340 0.001 0.000 0.218 339 Q C 0.836 176.880 176.000 0.074 0.000 0.822 339 Q CA 0.165 56.013 55.803 0.075 0.000 0.987 339 Q CB 0.607 29.383 28.738 0.063 0.000 1.144 339 Q HN 0.731 nan 8.270 nan 0.000 0.494 340 G N 2.389 111.241 108.800 0.086 0.000 2.198 340 G HA2 -0.315 3.646 3.960 0.001 0.000 0.260 340 G HA3 -0.315 3.646 3.960 0.001 0.000 0.260 340 G C 0.422 175.369 174.900 0.078 0.000 1.025 340 G CA 0.638 45.788 45.100 0.082 0.000 0.769 340 G HN 0.307 nan 8.290 nan 0.000 0.507 341 K N -0.884 119.571 120.400 0.092 0.000 2.455 341 K HA 0.213 4.534 4.320 0.001 0.000 0.206 341 K C 0.133 176.798 176.600 0.108 0.000 1.027 341 K CA -0.666 55.666 56.287 0.076 0.000 1.113 341 K CB 0.770 33.306 32.500 0.060 0.000 0.850 341 K HN 0.355 nan 8.250 nan 0.000 0.503 342 Y N 2.702 122.996 120.300 -0.010 0.000 2.393 342 Y HA 0.028 4.579 4.550 0.001 0.000 0.338 342 Y C -0.054 175.829 175.900 -0.029 0.000 1.029 342 Y CA -0.341 57.745 58.100 -0.024 0.000 1.239 342 Y CB 0.598 39.038 38.460 -0.034 0.000 1.170 342 Y HN -0.012 nan 8.280 nan 0.000 0.515 343 T N 6.404 120.635 114.554 -0.539 0.000 3.060 343 T HA 0.471 4.821 4.350 0.001 0.000 0.367 343 T C -2.087 172.202 174.700 -0.685 0.000 1.229 343 T CA -1.660 60.168 62.100 -0.452 0.000 1.104 343 T CB 0.396 69.131 68.868 -0.221 0.000 1.083 343 T HN 0.412 nan 8.240 nan 0.000 0.524 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 62.773 63.100 -0.545 0.000 0.800 344 P CB 0.000 31.551 31.700 -0.248 0.000 0.726