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 3hai_1_B DATA FIRST_RESID 15 DATA SEQUENCE TTDSFWEVGN YKRTVKRIDD GHRLCNDLMN CVQERAKIEK AYGQQLTDWA DATA SEQUENCE KRWRQLIEKG PQYGSLERAW GAIMTEADKV SELHQEVKNN LLNEDLEKVK DATA SEQUENCE NWQKDAYHKQ IMGGFKETKE AEDGFRKAQK PWAKKMKELE AAKKAYHLAC DATA SEQUENCE KEEKLAMTRE MNSKTEQSVT PEQQKKLQDK VDKCKQDVQK TQEKYEKVLE DATA SEQUENCE DVGKTTPQYM ENMEQVFEQC QQFEEKRLVF LKEVLLDIKR HLNLAENSSY DATA SEQUENCE IHVYRELEQA IRGADAQEDL RWFRSTSGPG MPMNWPQFEE WNPD 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.747 174.700 0.078 0.000 1.109 15 T CA 0.000 62.142 62.100 0.071 0.000 1.349 15 T CB 0.000 68.919 68.868 0.085 0.000 0.612 16 T N 2.023 116.615 114.554 0.063 0.000 3.051 16 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 16 T C 1.043 175.774 174.700 0.053 0.000 1.127 16 T CA 1.425 63.561 62.100 0.060 0.000 1.107 16 T CB -0.343 68.552 68.868 0.045 0.000 0.898 16 T HN 0.777 nan 8.240 nan 0.000 0.517 17 D N 0.874 121.305 120.400 0.052 0.000 2.587 17 D HA 0.200 4.840 4.640 -0.000 0.000 0.233 17 D C 0.157 176.495 176.300 0.064 0.000 1.213 17 D CA -0.271 53.755 54.000 0.043 0.000 0.827 17 D CB -0.134 40.686 40.800 0.033 0.000 1.006 17 D HN 0.134 nan 8.370 nan 0.000 0.490 18 S N -0.465 115.290 115.700 0.093 0.000 2.585 18 S HA 0.281 4.751 4.470 -0.000 0.000 0.277 18 S C 0.611 175.285 174.600 0.123 0.000 1.241 18 S CA -0.795 57.490 58.200 0.142 0.000 1.041 18 S CB 0.441 63.766 63.200 0.208 0.000 0.987 18 S HN 0.166 nan 8.310 nan 0.000 0.512 19 F N 3.376 123.283 119.950 -0.072 0.000 2.184 19 F HA -0.104 4.423 4.527 -0.000 0.000 0.301 19 F C 0.946 176.546 175.800 -0.333 0.000 1.076 19 F CA 1.725 59.557 58.000 -0.280 0.000 1.295 19 F CB -0.169 38.536 39.000 -0.492 0.000 1.026 19 F HN 0.732 nan 8.300 nan 0.000 0.494 20 W N 0.936 122.217 121.300 -0.032 0.000 2.905 20 W HA 0.103 4.763 4.660 -0.000 0.000 0.251 20 W C 0.804 177.327 176.519 0.007 0.000 1.305 20 W CA -0.160 57.124 57.345 -0.102 0.000 1.465 20 W CB -0.349 29.102 29.460 -0.016 0.000 1.122 20 W HN -0.243 nan 8.180 nan 0.000 0.659 21 E N 1.193 121.508 120.200 0.192 0.000 2.376 21 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 21 E C 0.398 177.069 176.600 0.118 0.000 1.009 21 E CA -0.055 56.449 56.400 0.173 0.000 0.902 21 E CB 1.416 31.188 29.700 0.119 0.000 0.972 21 E HN -0.247 nan 8.360 nan 0.000 0.439 22 V N 2.149 122.176 119.914 0.189 0.000 2.872 22 V HA -0.044 4.076 4.120 -0.000 0.000 0.302 22 V C 1.503 177.638 176.094 0.067 0.000 1.166 22 V CA 1.666 64.070 62.300 0.174 0.000 1.298 22 V CB 0.065 31.993 31.823 0.175 0.000 0.894 22 V HN 1.037 nan 8.190 nan 0.000 0.509 23 G N 3.904 112.741 108.800 0.062 0.000 2.221 23 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 23 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 23 G C 0.434 175.132 174.900 -0.337 0.000 1.041 23 G CA 0.444 45.460 45.100 -0.139 0.000 0.807 23 G HN 0.741 nan 8.290 nan 0.000 0.502 24 N N -1.032 117.462 118.700 -0.343 0.000 2.317 24 N HA 0.095 4.835 4.740 -0.000 0.000 0.199 24 N C 1.782 177.051 175.510 -0.401 0.000 1.145 24 N CA 0.771 53.631 53.050 -0.316 0.000 0.882 24 N CB -0.200 38.193 38.487 -0.158 0.000 1.113 24 N HN 0.657 nan 8.380 nan 0.000 0.486 25 Y N 2.356 122.356 120.300 -0.499 0.000 2.348 25 Y HA -0.240 4.310 4.550 -0.000 0.000 0.285 25 Y C 1.970 177.617 175.900 -0.422 0.000 1.173 25 Y CA 1.290 58.971 58.100 -0.698 0.000 1.263 25 Y CB -0.767 36.764 38.460 -1.549 0.000 0.974 25 Y HN 0.028 nan 8.280 nan 0.000 0.547 26 K N 1.172 121.050 120.400 -0.869 0.000 2.089 26 K HA -0.284 4.035 4.320 -0.000 0.000 0.210 26 K C 2.103 178.608 176.600 -0.159 0.000 1.048 26 K CA 1.899 57.893 56.287 -0.488 0.000 0.926 26 K CB -0.532 31.688 32.500 -0.466 0.000 0.714 26 K HN 0.372 nan 8.250 nan 0.000 0.448 27 R N 0.447 120.876 120.500 -0.117 0.000 2.096 27 R HA -0.141 4.199 4.340 -0.000 0.000 0.240 27 R C 2.703 179.033 176.300 0.050 0.000 1.139 27 R CA 2.358 58.450 56.100 -0.012 0.000 0.952 27 R CB -0.666 29.642 30.300 0.014 0.000 0.854 27 R HN 0.647 nan 8.270 nan 0.000 0.436 28 T N -1.452 113.158 114.554 0.093 0.000 3.055 28 T HA 0.005 4.355 4.350 -0.000 0.000 0.265 28 T C 1.875 176.688 174.700 0.187 0.000 1.111 28 T CA 0.791 62.982 62.100 0.152 0.000 1.118 28 T CB 0.014 69.028 68.868 0.244 0.000 0.909 28 T HN -0.011 nan 8.240 nan 0.000 0.501 29 V N 1.238 121.260 119.914 0.180 0.000 2.358 29 V HA -0.058 4.062 4.120 -0.000 0.000 0.246 29 V C 2.809 179.009 176.094 0.176 0.000 1.047 29 V CA 1.914 64.362 62.300 0.247 0.000 1.035 29 V CB -0.672 31.314 31.823 0.272 0.000 0.658 29 V HN 0.497 nan 8.190 nan 0.000 0.452 30 K N 0.030 120.495 120.400 0.109 0.000 2.020 30 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 30 K C 2.459 179.127 176.600 0.113 0.000 1.050 30 K CA 1.510 57.853 56.287 0.094 0.000 0.929 30 K CB -0.247 32.285 32.500 0.053 0.000 0.714 30 K HN 0.148 nan 8.250 nan 0.000 0.443 31 R N 0.803 121.369 120.500 0.109 0.000 2.234 31 R HA -0.243 4.097 4.340 -0.000 0.000 0.262 31 R C 2.077 178.463 176.300 0.144 0.000 1.150 31 R CA 2.224 58.389 56.100 0.109 0.000 0.981 31 R CB -0.699 29.661 30.300 0.101 0.000 0.899 31 R HN 0.354 nan 8.270 nan 0.000 0.458 32 I N 0.037 120.729 120.570 0.203 0.000 2.110 32 I HA -0.258 3.912 4.170 -0.000 0.000 0.236 32 I C 2.079 178.312 176.117 0.194 0.000 1.068 32 I CA 1.302 62.780 61.300 0.297 0.000 1.333 32 I CB -0.626 37.592 38.000 0.363 0.000 1.054 32 I HN 0.080 nan 8.210 nan 0.000 0.402 33 D N 1.168 121.684 120.400 0.193 0.000 2.203 33 D HA -0.213 4.426 4.640 -0.000 0.000 0.199 33 D C 1.646 177.994 176.300 0.080 0.000 0.997 33 D CA 1.584 55.699 54.000 0.191 0.000 0.863 33 D CB -0.286 40.633 40.800 0.197 0.000 0.928 33 D HN 0.373 nan 8.370 nan 0.000 0.458 34 D N -0.256 120.186 120.400 0.070 0.000 2.144 34 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 34 D C 2.100 178.405 176.300 0.009 0.000 0.978 34 D CA 1.076 55.105 54.000 0.048 0.000 0.833 34 D CB -0.653 40.181 40.800 0.056 0.000 0.961 34 D HN 0.254 nan 8.370 nan 0.000 0.470 35 G N 0.347 109.143 108.800 -0.006 0.000 2.453 35 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.215 35 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.215 35 G C 1.482 176.314 174.900 -0.113 0.000 1.201 35 G CA 1.036 46.160 45.100 0.039 0.000 0.784 35 G HN 0.344 nan 8.290 nan 0.000 0.545 36 H N 1.407 119.962 119.070 -0.859 0.000 2.394 36 H HA -0.147 4.409 4.556 -0.000 0.000 0.297 36 H C 2.483 177.674 175.328 -0.229 0.000 1.113 36 H CA 2.002 57.581 56.048 -0.783 0.000 1.277 36 H CB -0.124 28.855 29.762 -1.306 0.000 1.370 36 H HN 0.445 nan 8.280 nan 0.000 0.506 37 R N 0.307 120.834 120.500 0.046 0.000 2.115 37 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 37 R C 2.545 178.856 176.300 0.019 0.000 1.100 37 R CA 0.883 57.045 56.100 0.103 0.000 0.980 37 R CB -0.158 30.203 30.300 0.102 0.000 0.875 37 R HN 0.337 nan 8.270 nan 0.000 0.445 38 L N 0.249 121.471 121.223 -0.002 0.000 2.109 38 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 38 L C 2.644 179.505 176.870 -0.013 0.000 1.086 38 L CA 0.785 55.623 54.840 -0.004 0.000 0.760 38 L CB -0.384 41.675 42.059 -0.001 0.000 0.910 38 L HN 0.360 nan 8.230 nan 0.000 0.437 39 C N 0.088 119.375 119.300 -0.022 0.000 2.396 39 C HA -0.213 4.247 4.460 -0.000 0.000 0.281 39 C C 2.520 177.487 174.990 -0.038 0.000 1.208 39 C CA 1.075 60.086 59.018 -0.012 0.000 1.754 39 C CB -1.173 26.561 27.740 -0.010 0.000 2.044 39 C HN 0.586 nan 8.230 nan 0.000 0.449 40 N N 1.218 119.858 118.700 -0.101 0.000 2.204 40 N HA -0.199 4.541 4.740 -0.000 0.000 0.192 40 N C 1.027 176.531 175.510 -0.009 0.000 0.938 40 N CA 2.308 55.329 53.050 -0.049 0.000 0.904 40 N CB -0.877 37.602 38.487 -0.014 0.000 1.069 40 N HN 0.536 nan 8.380 nan 0.000 0.711 41 D N 0.344 120.741 120.400 -0.004 0.000 2.106 41 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 41 D C 2.072 178.370 176.300 -0.003 0.000 0.997 41 D CA 0.502 54.502 54.000 0.001 0.000 0.834 41 D CB -0.503 40.297 40.800 0.000 0.000 0.956 41 D HN 0.231 nan 8.370 nan 0.000 0.448 42 L N 0.064 121.283 121.223 -0.007 0.000 2.131 42 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 42 L C 2.280 179.149 176.870 -0.000 0.000 1.092 42 L CA 0.858 55.692 54.840 -0.011 0.000 0.759 42 L CB -0.163 41.887 42.059 -0.016 0.000 0.903 42 L HN 0.121 nan 8.230 nan 0.000 0.435 43 M N -0.642 118.964 119.600 0.009 0.000 2.086 43 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 43 M C 1.766 178.074 176.300 0.013 0.000 1.067 43 M CA 2.070 57.380 55.300 0.017 0.000 1.116 43 M CB -0.564 32.049 32.600 0.021 0.000 1.348 43 M HN 0.345 nan 8.290 nan 0.000 0.407 44 N N -0.625 118.081 118.700 0.011 0.000 2.289 44 N HA -0.159 4.580 4.740 -0.000 0.000 0.184 44 N C 1.752 177.266 175.510 0.007 0.000 1.016 44 N CA 0.817 53.874 53.050 0.011 0.000 0.872 44 N CB -0.097 38.397 38.487 0.012 0.000 0.973 44 N HN 0.365 nan 8.380 nan 0.000 0.433 45 C N -0.217 119.084 119.300 0.002 0.000 2.476 45 C HA 0.019 4.479 4.460 -0.000 0.000 0.278 45 C C 2.627 177.617 174.990 -0.001 0.000 1.274 45 C CA 0.334 59.350 59.018 -0.003 0.000 1.713 45 C CB -0.801 26.932 27.740 -0.011 0.000 2.039 45 C HN 0.213 nan 8.230 nan 0.000 0.484 46 V N 0.984 120.898 119.914 0.001 0.000 2.233 46 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 46 V C 2.477 178.576 176.094 0.010 0.000 1.050 46 V CA 2.428 64.731 62.300 0.005 0.000 1.010 46 V CB -0.963 30.866 31.823 0.010 0.000 0.637 46 V HN 0.617 nan 8.190 nan 0.000 0.444 47 Q N -0.427 119.381 119.800 0.013 0.000 2.181 47 Q HA -0.254 4.085 4.340 -0.000 0.000 0.205 47 Q C 2.180 178.189 176.000 0.015 0.000 0.980 47 Q CA 1.794 57.606 55.803 0.015 0.000 0.862 47 Q CB -0.263 28.485 28.738 0.017 0.000 0.905 47 Q HN 0.708 nan 8.270 nan 0.000 0.429 48 E N 0.437 120.644 120.200 0.012 0.000 2.051 48 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 48 E C 2.062 178.669 176.600 0.013 0.000 0.991 48 E CA 0.537 56.944 56.400 0.012 0.000 0.799 48 E CB -0.018 29.687 29.700 0.008 0.000 0.748 48 E HN 0.070 nan 8.360 nan 0.000 0.449 49 R N 1.169 121.674 120.500 0.008 0.000 2.115 49 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 49 R C 2.112 178.423 176.300 0.019 0.000 1.133 49 R CA 1.908 58.012 56.100 0.008 0.000 0.935 49 R CB -1.198 29.101 30.300 -0.001 0.000 0.853 49 R HN 0.214 nan 8.270 nan 0.000 0.433 50 A N 1.150 123.981 122.820 0.018 0.000 1.859 50 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 50 A C 2.105 179.712 177.584 0.038 0.000 1.209 50 A CA 2.377 54.429 52.037 0.025 0.000 0.639 50 A CB -0.673 18.338 19.000 0.019 0.000 0.835 50 A HN 0.444 nan 8.150 nan 0.000 0.450 51 K N -1.019 119.401 120.400 0.033 0.000 2.071 51 K HA -0.259 4.061 4.320 -0.000 0.000 0.217 51 K C 1.836 178.469 176.600 0.054 0.000 1.054 51 K CA 2.047 58.357 56.287 0.039 0.000 0.937 51 K CB -0.635 31.883 32.500 0.030 0.000 0.719 51 K HN 0.488 nan 8.250 nan 0.000 0.454 52 I N 1.552 122.151 120.570 0.050 0.000 2.208 52 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 52 I C 2.371 178.558 176.117 0.117 0.000 1.097 52 I CA 1.481 62.819 61.300 0.064 0.000 1.363 52 I CB -0.202 37.821 38.000 0.039 0.000 1.051 52 I HN 0.145 nan 8.210 nan 0.000 0.413 53 E N 0.307 120.578 120.200 0.117 0.000 2.150 53 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 53 E C 2.126 178.843 176.600 0.196 0.000 0.985 53 E CA 0.862 57.377 56.400 0.191 0.000 0.814 53 E CB -0.283 29.477 29.700 0.101 0.000 0.752 53 E HN 0.518 nan 8.360 nan 0.000 0.466 54 K N 0.946 121.418 120.400 0.119 0.000 2.097 54 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 54 K C 2.100 178.758 176.600 0.096 0.000 1.050 54 K CA 1.124 57.467 56.287 0.092 0.000 0.938 54 K CB -0.034 32.503 32.500 0.061 0.000 0.718 54 K HN 0.030 nan 8.250 nan 0.000 0.442 55 A N 0.727 123.613 122.820 0.110 0.000 1.877 55 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 55 A C 2.104 179.781 177.584 0.155 0.000 1.186 55 A CA 1.432 53.534 52.037 0.109 0.000 0.620 55 A CB -1.034 18.025 19.000 0.099 0.000 0.822 55 A HN 0.561 nan 8.150 nan 0.000 0.443 56 Y N 0.853 121.171 120.300 0.029 0.000 2.049 56 Y HA -0.141 4.409 4.550 -0.000 0.000 0.277 56 Y C 2.547 178.418 175.900 -0.049 0.000 1.143 56 Y CA 1.496 59.586 58.100 -0.017 0.000 1.115 56 Y CB -1.111 37.340 38.460 -0.014 0.000 0.975 56 Y HN 0.203 nan 8.280 nan 0.000 0.487 57 G N -1.117 107.596 108.800 -0.144 0.000 2.509 57 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 57 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 57 G C 1.452 176.287 174.900 -0.108 0.000 1.124 57 G CA 0.891 45.838 45.100 -0.255 0.000 0.776 57 G HN 0.443 nan 8.290 nan 0.000 0.547 58 Q N 0.192 119.978 119.800 -0.023 0.000 2.212 58 Q HA 0.110 4.450 4.340 -0.000 0.000 0.199 58 Q C 2.395 178.409 176.000 0.023 0.000 0.950 58 Q CA 1.114 56.923 55.803 0.009 0.000 0.863 58 Q CB -0.342 28.415 28.738 0.032 0.000 0.944 58 Q HN 0.533 nan 8.270 nan 0.000 0.465 59 Q N -0.419 119.399 119.800 0.030 0.000 2.124 59 Q HA -0.103 4.236 4.340 -0.000 0.000 0.202 59 Q C 1.957 177.988 176.000 0.052 0.000 0.977 59 Q CA 1.319 57.160 55.803 0.065 0.000 0.850 59 Q CB -0.009 28.795 28.738 0.111 0.000 0.901 59 Q HN 0.408 nan 8.270 nan 0.000 0.429 60 L N -0.160 121.019 121.223 -0.072 0.000 1.994 60 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 60 L C 2.761 179.695 176.870 0.106 0.000 1.071 60 L CA 1.774 56.579 54.840 -0.059 0.000 0.745 60 L CB -0.989 40.898 42.059 -0.286 0.000 0.892 60 L HN 0.355 nan 8.230 nan 0.000 0.431 61 T N -4.009 110.571 114.554 0.043 0.000 2.915 61 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 61 T C 1.411 176.160 174.700 0.081 0.000 1.071 61 T CA 1.290 63.425 62.100 0.058 0.000 1.132 61 T CB -0.436 68.442 68.868 0.017 0.000 0.878 61 T HN 0.179 nan 8.240 nan 0.000 0.479 62 D N -0.047 120.409 120.400 0.095 0.000 2.218 62 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 62 D C 1.252 177.646 176.300 0.158 0.000 0.976 62 D CA 0.627 54.683 54.000 0.093 0.000 0.853 62 D CB -0.356 40.498 40.800 0.091 0.000 0.939 62 D HN 0.629 nan 8.370 nan 0.000 0.481 63 W N 1.431 122.757 121.300 0.044 0.000 2.480 63 W HA 0.164 4.823 4.660 -0.000 0.000 0.299 63 W C 2.376 178.988 176.519 0.155 0.000 1.187 63 W CA 1.449 58.877 57.345 0.137 0.000 1.347 63 W CB -0.467 29.080 29.460 0.145 0.000 1.121 63 W HN -0.069 nan 8.180 nan 0.000 0.533 64 A N 0.960 123.924 122.820 0.241 0.000 1.884 64 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 64 A C 2.027 179.555 177.584 -0.093 0.000 1.197 64 A CA 2.382 54.437 52.037 0.031 0.000 0.637 64 A CB -0.917 18.130 19.000 0.078 0.000 0.827 64 A HN 0.334 nan 8.150 nan 0.000 0.450 65 K N -1.175 119.187 120.400 -0.063 0.000 2.002 65 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 65 K C 2.466 178.951 176.600 -0.192 0.000 1.048 65 K CA 1.448 57.671 56.287 -0.107 0.000 0.930 65 K CB -0.272 32.183 32.500 -0.074 0.000 0.714 65 K HN 0.464 nan 8.250 nan 0.000 0.438 66 R N 0.161 120.515 120.500 -0.243 0.000 2.097 66 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 66 R C 2.024 177.967 176.300 -0.594 0.000 1.135 66 R CA 2.119 57.961 56.100 -0.429 0.000 0.934 66 R CB -0.356 29.625 30.300 -0.530 0.000 0.846 66 R HN 0.313 nan 8.270 nan 0.000 0.431 67 W N 0.484 121.502 121.300 -0.470 0.000 2.519 67 W HA -0.012 4.648 4.660 -0.000 0.000 0.266 67 W C 2.466 178.674 176.519 -0.518 0.000 1.253 67 W CA 0.803 57.806 57.345 -0.571 0.000 1.274 67 W CB -0.087 28.847 29.460 -0.878 0.000 1.114 67 W HN 0.254 nan 8.180 nan 0.000 0.596 68 R N 1.139 121.503 120.500 -0.226 0.000 2.070 68 R HA -0.242 4.098 4.340 -0.000 0.000 0.232 68 R C 2.159 178.335 176.300 -0.207 0.000 1.138 68 R CA 2.152 58.124 56.100 -0.212 0.000 0.936 68 R CB -0.827 29.378 30.300 -0.159 0.000 0.839 68 R HN 0.207 nan 8.270 nan 0.000 0.429 69 Q N 0.313 119.992 119.800 -0.202 0.000 2.135 69 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 69 Q C 2.205 178.090 176.000 -0.191 0.000 0.981 69 Q CA 1.785 57.480 55.803 -0.180 0.000 0.856 69 Q CB -0.059 28.572 28.738 -0.178 0.000 0.902 69 Q HN 0.489 nan 8.270 nan 0.000 0.425 70 L N -0.097 120.972 121.223 -0.257 0.000 2.017 70 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 70 L C 2.342 179.121 176.870 -0.151 0.000 1.073 70 L CA 0.933 55.637 54.840 -0.228 0.000 0.745 70 L CB -0.491 41.355 42.059 -0.354 0.000 0.894 70 L HN 0.345 nan 8.230 nan 0.000 0.432 71 I N 0.088 120.516 120.570 -0.238 0.000 2.286 71 I HA -0.271 3.898 4.170 -0.000 0.000 0.248 71 I C 2.579 178.620 176.117 -0.127 0.000 1.115 71 I CA 1.318 62.452 61.300 -0.277 0.000 1.392 71 I CB -0.429 37.268 38.000 -0.504 0.000 1.065 71 I HN 0.283 nan 8.210 nan 0.000 0.418 72 E N 0.186 120.312 120.200 -0.122 0.000 2.107 72 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 72 E C 1.774 178.350 176.600 -0.039 0.000 0.982 72 E CA 0.839 57.194 56.400 -0.074 0.000 0.809 72 E CB 0.137 29.788 29.700 -0.082 0.000 0.756 72 E HN 0.132 nan 8.360 nan 0.000 0.459 73 K N 0.183 120.553 120.400 -0.049 0.000 2.486 73 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 73 K C 0.312 176.919 176.600 0.012 0.000 1.033 73 K CA 0.464 56.737 56.287 -0.024 0.000 1.004 73 K CB 0.536 33.009 32.500 -0.046 0.000 0.798 73 K HN 0.142 nan 8.250 nan 0.000 0.495 74 G N 0.142 108.958 108.800 0.026 0.000 2.477 74 G HA2 0.248 4.208 3.960 -0.000 0.000 0.304 74 G HA3 0.248 4.208 3.960 -0.000 0.000 0.304 74 G C -1.931 173.049 174.900 0.134 0.000 1.175 74 G CA -1.299 43.850 45.100 0.082 0.000 0.907 74 G HN -0.086 nan 8.290 nan 0.000 0.509 75 P HA -0.019 nan 4.420 nan 0.000 0.228 75 P C 0.632 178.136 177.300 0.341 0.000 1.151 75 P CA 0.351 63.588 63.100 0.229 0.000 0.770 75 P CB 0.234 32.058 31.700 0.206 0.000 0.786 76 Q N 0.738 120.713 119.800 0.292 0.000 2.432 76 Q HA 0.187 4.527 4.340 -0.000 0.000 0.264 76 Q C -0.347 175.841 176.000 0.313 0.000 1.035 76 Q CA 0.439 56.407 55.803 0.274 0.000 0.908 76 Q CB -0.007 28.895 28.738 0.272 0.000 1.280 76 Q HN 0.262 nan 8.270 nan 0.000 0.455 77 Y N -0.654 119.713 120.300 0.112 0.000 2.764 77 Y HA 0.689 5.238 4.550 -0.000 0.000 0.331 77 Y C 0.306 176.192 175.900 -0.024 0.000 1.280 77 Y CA -0.869 57.251 58.100 0.033 0.000 1.065 77 Y CB 0.242 38.781 38.460 0.133 0.000 1.319 77 Y HN 0.907 nan 8.280 nan 0.000 0.453 78 G N 0.935 109.711 108.800 -0.041 0.000 2.633 78 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.263 78 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.263 78 G C 0.876 175.695 174.900 -0.135 0.000 1.310 78 G CA 1.178 46.198 45.100 -0.134 0.000 0.914 78 G HN 1.823 nan 8.290 nan 0.000 0.569 79 S N -0.858 114.781 115.700 -0.101 0.000 2.368 79 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 79 S C 2.425 176.990 174.600 -0.058 0.000 1.030 79 S CA 1.724 59.882 58.200 -0.070 0.000 0.999 79 S CB -0.228 62.946 63.200 -0.044 0.000 0.844 79 S HN 0.712 nan 8.310 nan 0.000 0.459 80 L N 2.041 123.212 121.223 -0.087 0.000 2.129 80 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 80 L C 2.809 179.693 176.870 0.023 0.000 1.087 80 L CA 1.895 56.699 54.840 -0.060 0.000 0.757 80 L CB -1.327 40.653 42.059 -0.133 0.000 0.896 80 L HN 0.567 nan 8.230 nan 0.000 0.434 81 E N -0.284 119.910 120.200 -0.009 0.000 2.072 81 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 81 E C 2.281 178.904 176.600 0.038 0.000 0.985 81 E CA 0.942 57.376 56.400 0.057 0.000 0.801 81 E CB 0.148 29.853 29.700 0.009 0.000 0.750 81 E HN 0.392 nan 8.360 nan 0.000 0.452 82 R N -0.052 120.444 120.500 -0.007 0.000 2.090 82 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 82 R C 2.303 178.610 176.300 0.013 0.000 1.110 82 R CA 0.862 56.951 56.100 -0.018 0.000 0.973 82 R CB -0.169 30.109 30.300 -0.038 0.000 0.869 82 R HN 0.119 nan 8.270 nan 0.000 0.440 83 A N 0.905 123.746 122.820 0.035 0.000 1.837 83 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 83 A C 1.690 179.357 177.584 0.138 0.000 1.210 83 A CA 1.403 53.474 52.037 0.058 0.000 0.632 83 A CB -1.303 17.721 19.000 0.041 0.000 0.843 83 A HN 0.605 nan 8.150 nan 0.000 0.448 84 W N 1.415 122.679 121.300 -0.061 0.000 2.401 84 W HA -0.113 4.547 4.660 -0.000 0.000 0.264 84 W C 1.987 178.470 176.519 -0.059 0.000 1.209 84 W CA 0.921 58.229 57.345 -0.062 0.000 1.170 84 W CB -0.873 28.544 29.460 -0.071 0.000 1.134 84 W HN 0.296 nan 8.180 nan 0.000 0.587 85 G N -0.132 108.696 108.800 0.047 0.000 2.404 85 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.213 85 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.213 85 G C 1.697 176.558 174.900 -0.065 0.000 1.189 85 G CA 1.226 46.273 45.100 -0.090 0.000 0.796 85 G HN 0.299 nan 8.290 nan 0.000 0.532 86 A N 0.556 123.366 122.820 -0.017 0.000 2.024 86 A HA 0.055 4.375 4.320 -0.000 0.000 0.220 86 A C 2.192 179.770 177.584 -0.010 0.000 1.164 86 A CA 0.986 53.008 52.037 -0.026 0.000 0.643 86 A CB -0.374 18.611 19.000 -0.025 0.000 0.806 86 A HN 0.398 nan 8.150 nan 0.000 0.451 87 I N -1.429 119.167 120.570 0.044 0.000 3.241 87 I HA -0.146 4.024 4.170 -0.000 0.000 0.280 87 I C 1.552 177.751 176.117 0.137 0.000 1.320 87 I CA 0.763 62.130 61.300 0.112 0.000 1.413 87 I CB 0.013 38.144 38.000 0.219 0.000 1.060 87 I HN 0.293 nan 8.210 nan 0.000 0.500 88 M N -0.833 118.779 119.600 0.020 0.000 2.545 88 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 88 M C 2.213 178.523 176.300 0.017 0.000 1.155 88 M CA 1.332 56.639 55.300 0.012 0.000 1.162 88 M CB -0.387 32.144 32.600 -0.116 0.000 1.330 88 M HN 0.242 nan 8.290 nan 0.000 0.479 89 T N -1.073 113.465 114.554 -0.027 0.000 2.821 89 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 89 T C 1.636 176.298 174.700 -0.064 0.000 1.046 89 T CA 1.598 63.670 62.100 -0.047 0.000 1.139 89 T CB -0.395 68.432 68.868 -0.068 0.000 0.871 89 T HN 0.445 nan 8.240 nan 0.000 0.454 90 E N 3.151 123.302 120.200 -0.082 0.000 2.026 90 E HA -0.158 4.192 4.350 -0.000 0.000 0.206 90 E C 2.436 178.996 176.600 -0.067 0.000 1.028 90 E CA 1.921 58.227 56.400 -0.158 0.000 0.845 90 E CB -1.245 28.351 29.700 -0.173 0.000 0.772 90 E HN 0.520 nan 8.360 nan 0.000 0.462 91 A N 0.794 123.646 122.820 0.054 0.000 1.971 91 A HA -0.332 3.988 4.320 -0.000 0.000 0.222 91 A C 2.068 179.657 177.584 0.009 0.000 1.182 91 A CA 2.395 54.487 52.037 0.091 0.000 0.649 91 A CB -1.047 18.172 19.000 0.366 0.000 0.818 91 A HN 0.506 nan 8.150 nan 0.000 0.458 92 D N -0.777 119.628 120.400 0.009 0.000 2.091 92 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 92 D C 2.039 178.324 176.300 -0.025 0.000 0.980 92 D CA 1.387 55.382 54.000 -0.010 0.000 0.831 92 D CB -0.316 40.477 40.800 -0.012 0.000 0.987 92 D HN 0.504 nan 8.370 nan 0.000 0.460 93 K N 0.596 120.974 120.400 -0.037 0.000 2.032 93 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 93 K C 2.230 178.844 176.600 0.022 0.000 1.048 93 K CA 0.746 57.019 56.287 -0.023 0.000 0.927 93 K CB -0.286 32.171 32.500 -0.071 0.000 0.712 93 K HN -0.039 nan 8.250 nan 0.000 0.441 94 V N 1.122 121.044 119.914 0.013 0.000 2.287 94 V HA -0.292 3.827 4.120 -0.000 0.000 0.248 94 V C 2.527 178.622 176.094 0.001 0.000 1.053 94 V CA 2.202 64.554 62.300 0.087 0.000 1.027 94 V CB -0.495 31.367 31.823 0.064 0.000 0.646 94 V HN 0.446 nan 8.190 nan 0.000 0.447 95 S N -0.718 114.915 115.700 -0.111 0.000 2.383 95 S HA -0.292 4.178 4.470 -0.000 0.000 0.229 95 S C 2.093 176.697 174.600 0.007 0.000 1.030 95 S CA 2.075 60.199 58.200 -0.127 0.000 1.002 95 S CB -0.408 62.718 63.200 -0.123 0.000 0.829 95 S HN 0.726 nan 8.310 nan 0.000 0.467 96 E N 0.241 120.455 120.200 0.025 0.000 2.118 96 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 96 E C 2.086 178.735 176.600 0.081 0.000 0.992 96 E CA 1.226 57.653 56.400 0.044 0.000 0.804 96 E CB -0.205 29.514 29.700 0.033 0.000 0.741 96 E HN 0.602 nan 8.360 nan 0.000 0.458 97 L N 0.157 121.459 121.223 0.131 0.000 1.988 97 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 97 L C 2.602 179.559 176.870 0.145 0.000 1.071 97 L CA 1.381 56.313 54.840 0.154 0.000 0.744 97 L CB -0.670 41.526 42.059 0.228 0.000 0.893 97 L HN 0.290 nan 8.230 nan 0.000 0.433 98 H N -0.458 118.630 119.070 0.031 0.000 2.489 98 H HA -0.154 4.402 4.556 -0.000 0.000 0.295 98 H C 2.123 177.465 175.328 0.024 0.000 1.082 98 H CA 0.828 56.899 56.048 0.037 0.000 1.295 98 H CB 0.322 30.118 29.762 0.056 0.000 1.380 98 H HN 0.450 nan 8.280 nan 0.000 0.548 99 Q N 0.506 120.383 119.800 0.127 0.000 2.212 99 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 99 Q C 2.083 178.101 176.000 0.030 0.000 0.950 99 Q CA 0.551 56.393 55.803 0.065 0.000 0.863 99 Q CB -0.011 28.755 28.738 0.047 0.000 0.944 99 Q HN 0.459 nan 8.270 nan 0.000 0.465 100 E N 0.540 120.756 120.200 0.028 0.000 2.038 100 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 100 E C 2.063 178.642 176.600 -0.035 0.000 1.000 100 E CA 1.164 57.562 56.400 -0.004 0.000 0.803 100 E CB -0.130 29.575 29.700 0.009 0.000 0.750 100 E HN 0.049 nan 8.360 nan 0.000 0.448 101 V N 1.327 121.221 119.914 -0.033 0.000 2.231 101 V HA -0.383 3.737 4.120 -0.000 0.000 0.250 101 V C 2.453 178.524 176.094 -0.039 0.000 1.058 101 V CA 2.442 64.710 62.300 -0.053 0.000 1.022 101 V CB -0.729 31.037 31.823 -0.095 0.000 0.640 101 V HN 0.369 nan 8.190 nan 0.000 0.445 102 K N 0.026 120.421 120.400 -0.008 0.000 2.015 102 K HA -0.337 3.983 4.320 -0.000 0.000 0.220 102 K C 1.985 178.572 176.600 -0.022 0.000 1.055 102 K CA 2.620 58.908 56.287 0.001 0.000 0.951 102 K CB -0.420 32.094 32.500 0.025 0.000 0.725 102 K HN 0.476 nan 8.250 nan 0.000 0.449 103 N N 0.933 119.615 118.700 -0.030 0.000 2.027 103 N HA -0.203 4.537 4.740 -0.000 0.000 0.200 103 N C 1.567 177.028 175.510 -0.082 0.000 1.042 103 N CA 2.107 55.130 53.050 -0.045 0.000 0.871 103 N CB -0.484 37.976 38.487 -0.045 0.000 1.063 103 N HN 0.298 nan 8.380 nan 0.000 0.438 104 N N 0.468 119.072 118.700 -0.159 0.000 2.094 104 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 104 N C 1.794 177.203 175.510 -0.168 0.000 1.023 104 N CA 0.744 53.612 53.050 -0.303 0.000 0.857 104 N CB -0.553 37.505 38.487 -0.715 0.000 1.013 104 N HN 0.290 nan 8.380 nan 0.000 0.426 105 L N 0.573 121.751 121.223 -0.074 0.000 2.051 105 L HA -0.183 4.156 4.340 -0.000 0.000 0.214 105 L C 2.097 178.969 176.870 0.003 0.000 1.076 105 L CA 1.158 56.003 54.840 0.008 0.000 0.758 105 L CB -0.401 41.663 42.059 0.009 0.000 0.890 105 L HN 0.167 nan 8.230 nan 0.000 0.433 106 L N -1.339 119.875 121.223 -0.015 0.000 2.416 106 L HA 0.009 4.349 4.340 -0.000 0.000 0.216 106 L C 1.880 178.750 176.870 -0.000 0.000 1.098 106 L CA 0.204 55.044 54.840 -0.000 0.000 0.840 106 L CB -0.258 41.801 42.059 0.001 0.000 0.981 106 L HN 0.279 nan 8.230 nan 0.000 0.462 107 N N -0.571 118.116 118.700 -0.021 0.000 2.436 107 N HA -0.035 4.705 4.740 -0.000 0.000 0.178 107 N C 1.555 177.066 175.510 0.003 0.000 1.026 107 N CA 0.785 53.827 53.050 -0.014 0.000 0.880 107 N CB 0.416 38.883 38.487 -0.033 0.000 1.061 107 N HN 0.328 nan 8.380 nan 0.000 0.434 108 E N 0.549 120.744 120.200 -0.008 0.000 2.101 108 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 108 E C 0.753 177.403 176.600 0.082 0.000 0.950 108 E CA 0.283 56.710 56.400 0.045 0.000 0.917 108 E CB -0.169 29.566 29.700 0.059 0.000 0.963 108 E HN 0.114 nan 8.360 nan 0.000 0.476 109 D N 2.213 122.677 120.400 0.106 0.000 2.108 109 D HA -0.178 4.461 4.640 -0.000 0.000 0.190 109 D C 2.060 178.404 176.300 0.073 0.000 0.995 109 D CA 0.738 54.797 54.000 0.099 0.000 0.834 109 D CB -0.579 40.294 40.800 0.121 0.000 0.967 109 D HN 0.003 nan 8.370 nan 0.000 0.446 110 L N 1.588 122.845 121.223 0.057 0.000 1.965 110 L HA -0.226 4.114 4.340 -0.000 0.000 0.226 110 L C 2.155 179.071 176.870 0.077 0.000 1.083 110 L CA 1.975 56.848 54.840 0.056 0.000 0.790 110 L CB -1.050 41.033 42.059 0.039 0.000 0.898 110 L HN 0.054 nan 8.230 nan 0.000 0.439 111 E N 0.015 120.256 120.200 0.069 0.000 2.136 111 E HA -0.307 4.043 4.350 -0.000 0.000 0.202 111 E C 2.190 178.859 176.600 0.115 0.000 1.019 111 E CA 1.696 58.142 56.400 0.077 0.000 0.819 111 E CB -0.133 29.603 29.700 0.060 0.000 0.739 111 E HN 0.470 nan 8.360 nan 0.000 0.458 112 K N 0.075 120.562 120.400 0.144 0.000 2.009 112 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 112 K C 2.206 178.995 176.600 0.314 0.000 1.049 112 K CA 1.601 58.024 56.287 0.226 0.000 0.929 112 K CB -0.033 32.605 32.500 0.229 0.000 0.714 112 K HN -0.033 nan 8.250 nan 0.000 0.440 113 V N 1.665 121.764 119.914 0.308 0.000 2.295 113 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 113 V C 2.377 178.585 176.094 0.190 0.000 1.049 113 V CA 2.130 64.626 62.300 0.327 0.000 1.024 113 V CB -0.586 31.364 31.823 0.212 0.000 0.648 113 V HN 0.429 nan 8.190 nan 0.000 0.447 114 K N 0.364 120.840 120.400 0.127 0.000 2.074 114 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 114 K C 1.987 178.631 176.600 0.072 0.000 1.048 114 K CA 2.204 58.539 56.287 0.080 0.000 0.926 114 K CB -0.235 32.304 32.500 0.064 0.000 0.713 114 K HN 0.450 nan 8.250 nan 0.000 0.444 115 N N 0.263 119.016 118.700 0.088 0.000 2.080 115 N HA -0.165 4.575 4.740 -0.000 0.000 0.189 115 N C 1.306 176.820 175.510 0.006 0.000 1.036 115 N CA 1.408 54.490 53.050 0.054 0.000 0.846 115 N CB -0.745 37.786 38.487 0.073 0.000 1.015 115 N HN 0.378 nan 8.380 nan 0.000 0.423 116 W N 2.415 123.595 121.300 -0.200 0.000 2.321 116 W HA -0.205 4.455 4.660 -0.000 0.000 0.306 116 W C 2.392 178.706 176.519 -0.341 0.000 1.217 116 W CA 1.840 58.931 57.345 -0.424 0.000 1.257 116 W CB -0.255 28.557 29.460 -1.081 0.000 1.145 116 W HN 0.213 nan 8.180 nan 0.000 0.509 117 Q N 0.389 120.244 119.800 0.091 0.000 2.364 117 Q HA -0.236 4.104 4.340 -0.000 0.000 0.207 117 Q C 1.881 177.822 176.000 -0.098 0.000 0.970 117 Q CA 1.500 57.335 55.803 0.053 0.000 0.888 117 Q CB -0.151 28.627 28.738 0.066 0.000 0.951 117 Q HN 0.098 nan 8.270 nan 0.000 0.469 118 K N 0.269 120.596 120.400 -0.122 0.000 2.243 118 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 118 K C 0.961 177.419 176.600 -0.236 0.000 1.051 118 K CA 1.303 57.528 56.287 -0.104 0.000 0.970 118 K CB 0.237 32.721 32.500 -0.025 0.000 0.755 118 K HN 0.175 nan 8.250 nan 0.000 0.465 119 D N -0.497 119.691 120.400 -0.353 0.000 2.183 119 D HA 0.087 4.727 4.640 -0.000 0.000 0.205 119 D C 1.547 177.485 176.300 -0.603 0.000 0.962 119 D CA 1.142 54.911 54.000 -0.384 0.000 0.849 119 D CB 0.052 40.637 40.800 -0.358 0.000 0.978 119 D HN 0.231 nan 8.370 nan 0.000 0.488 120 A N -0.330 121.956 122.820 -0.889 0.000 1.854 120 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 120 A C 0.217 177.293 177.584 -0.846 0.000 1.192 120 A CA 0.978 52.439 52.037 -0.961 0.000 0.611 120 A CB -0.514 17.482 19.000 -1.674 0.000 0.832 120 A HN 0.193 nan 8.150 nan 0.000 0.442 121 Y N -0.105 119.866 120.300 -0.548 0.000 2.387 121 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 121 Y C 0.025 175.560 175.900 -0.609 0.000 1.067 121 Y CA -0.749 57.059 58.100 -0.487 0.000 1.114 121 Y CB 1.165 39.291 38.460 -0.556 0.000 1.208 121 Y HN 0.296 nan 8.280 nan 0.000 0.458 122 H N 1.220 120.436 119.070 0.243 0.000 2.877 122 H HA 0.275 4.831 4.556 -0.000 0.000 0.347 122 H C -0.950 174.600 175.328 0.371 0.000 1.042 122 H CA -1.163 55.032 56.048 0.245 0.000 1.276 122 H CB 2.255 32.080 29.762 0.104 0.000 1.681 122 H HN 0.558 nan 8.280 nan 0.000 0.521 123 K N 2.038 122.688 120.400 0.416 0.000 2.319 123 K HA 0.083 4.403 4.320 -0.000 0.000 0.265 123 K C -0.368 176.292 176.600 0.101 0.000 1.000 123 K CA -0.311 56.072 56.287 0.161 0.000 0.943 123 K CB 0.718 33.219 32.500 0.002 0.000 0.950 123 K HN 0.529 nan 8.250 nan 0.000 0.485 124 Q N 2.646 122.454 119.800 0.013 0.000 2.377 124 Q HA 0.110 4.450 4.340 -0.000 0.000 0.271 124 Q C 0.778 176.764 176.000 -0.023 0.000 1.077 124 Q CA -0.405 55.404 55.803 0.010 0.000 0.820 124 Q CB 1.813 30.561 28.738 0.016 0.000 1.347 124 Q HN 0.737 nan 8.270 nan 0.000 0.444 125 I N 1.415 121.977 120.570 -0.014 0.000 2.163 125 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 125 I C 0.838 176.938 176.117 -0.029 0.000 1.085 125 I CA 1.628 62.916 61.300 -0.021 0.000 1.347 125 I CB 0.114 38.107 38.000 -0.012 0.000 1.044 125 I HN 0.668 nan 8.210 nan 0.000 0.408 126 M N 0.449 120.036 119.600 -0.023 0.000 2.113 126 M HA 0.672 5.152 4.480 -0.000 0.000 0.352 126 M C 0.299 176.582 176.300 -0.029 0.000 1.170 126 M CA 0.033 55.319 55.300 -0.024 0.000 1.053 126 M CB 0.713 33.304 32.600 -0.015 0.000 1.601 126 M HN 0.420 nan 8.290 nan 0.000 0.459 127 G N 2.200 110.974 108.800 -0.043 0.000 2.500 127 G HA2 0.109 4.069 3.960 -0.000 0.000 0.209 127 G HA3 0.109 4.069 3.960 -0.000 0.000 0.209 127 G C -0.383 174.455 174.900 -0.104 0.000 1.283 127 G CA -0.505 44.566 45.100 -0.050 0.000 0.960 127 G HN 1.130 nan 8.290 nan 0.000 0.528 128 G N -1.060 107.672 108.800 -0.112 0.000 3.329 128 G HA2 0.632 4.592 3.960 -0.000 0.000 0.180 128 G HA3 0.632 4.592 3.960 -0.000 0.000 0.180 128 G C 0.032 174.776 174.900 -0.261 0.000 1.640 128 G CA -0.458 44.486 45.100 -0.259 0.000 1.018 128 G HN 0.723 nan 8.290 nan 0.000 0.581 129 F N 0.514 120.471 119.950 0.011 0.000 2.389 129 F HA 0.339 4.866 4.527 -0.000 0.000 0.337 129 F C 1.753 177.591 175.800 0.064 0.000 1.112 129 F CA -0.437 57.594 58.000 0.053 0.000 1.192 129 F CB 1.857 40.917 39.000 0.100 0.000 1.185 129 F HN 0.403 nan 8.300 nan 0.000 0.552 130 K N 1.448 122.017 120.400 0.282 0.000 2.020 130 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 130 K C 1.804 178.464 176.600 0.100 0.000 1.050 130 K CA 2.065 58.440 56.287 0.147 0.000 0.929 130 K CB -0.080 32.493 32.500 0.122 0.000 0.714 130 K HN 0.739 nan 8.250 nan 0.000 0.443 131 E N -0.062 120.195 120.200 0.094 0.000 2.204 131 E HA -0.148 4.201 4.350 -0.000 0.000 0.195 131 E C 1.785 178.417 176.600 0.055 0.000 0.990 131 E CA 1.552 57.922 56.400 -0.049 0.000 0.821 131 E CB -0.642 28.895 29.700 -0.272 0.000 0.750 131 E HN 0.370 nan 8.360 nan 0.000 0.477 132 T N 1.052 115.722 114.554 0.193 0.000 2.857 132 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 132 T C 1.792 176.584 174.700 0.153 0.000 1.048 132 T CA 1.503 63.731 62.100 0.214 0.000 1.139 132 T CB -0.023 69.017 68.868 0.286 0.000 0.874 132 T HN 0.060 nan 8.240 nan 0.000 0.455 133 K N 1.584 122.054 120.400 0.117 0.000 1.973 133 K HA -0.044 4.276 4.320 -0.000 0.000 0.210 133 K C 2.224 178.855 176.600 0.051 0.000 1.045 133 K CA 1.541 57.878 56.287 0.083 0.000 0.937 133 K CB -0.563 31.971 32.500 0.058 0.000 0.721 133 K HN 0.243 nan 8.250 nan 0.000 0.438 134 E N -0.681 119.526 120.200 0.012 0.000 2.233 134 E HA -0.326 4.023 4.350 -0.000 0.000 0.210 134 E C 1.595 178.162 176.600 -0.055 0.000 1.046 134 E CA 1.949 58.327 56.400 -0.037 0.000 0.844 134 E CB -0.247 29.406 29.700 -0.078 0.000 0.741 134 E HN 0.455 nan 8.360 nan 0.000 0.465 135 A N 0.343 123.154 122.820 -0.015 0.000 1.843 135 A HA -0.143 4.177 4.320 -0.000 0.000 0.213 135 A C 2.054 179.685 177.584 0.077 0.000 1.202 135 A CA 1.393 53.415 52.037 -0.024 0.000 0.607 135 A CB -0.635 18.421 19.000 0.093 0.000 0.847 135 A HN 0.251 nan 8.150 nan 0.000 0.445 136 E N 0.818 121.146 120.200 0.213 0.000 2.208 136 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 136 E C 1.241 177.941 176.600 0.166 0.000 1.014 136 E CA 2.163 58.741 56.400 0.296 0.000 0.819 136 E CB -0.273 29.571 29.700 0.240 0.000 0.735 136 E HN 0.596 nan 8.360 nan 0.000 0.469 137 D N -1.026 119.413 120.400 0.065 0.000 2.149 137 D HA -0.005 4.635 4.640 -0.000 0.000 0.206 137 D C 1.913 178.183 176.300 -0.049 0.000 0.967 137 D CA 1.203 55.213 54.000 0.017 0.000 0.848 137 D CB -0.823 39.981 40.800 0.008 0.000 0.998 137 D HN 0.367 nan 8.370 nan 0.000 0.474 138 G N 0.952 109.683 108.800 -0.116 0.000 2.624 138 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.221 138 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.221 138 G C 1.482 176.222 174.900 -0.267 0.000 1.169 138 G CA 0.842 45.809 45.100 -0.222 0.000 0.771 138 G HN 0.149 nan 8.290 nan 0.000 0.598 139 F N 0.719 120.510 119.950 -0.265 0.000 2.051 139 F HA 0.041 4.568 4.527 -0.000 0.000 0.296 139 F C 2.938 178.458 175.800 -0.466 0.000 1.122 139 F CA 1.559 59.219 58.000 -0.566 0.000 1.201 139 F CB -0.760 37.427 39.000 -1.356 0.000 0.978 139 F HN -0.046 nan 8.300 nan 0.000 0.472 140 R N 0.688 121.100 120.500 -0.147 0.000 2.136 140 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 140 R C 2.260 178.577 176.300 0.028 0.000 1.131 140 R CA 1.810 57.912 56.100 0.005 0.000 0.937 140 R CB -0.597 29.743 30.300 0.067 0.000 0.863 140 R HN 0.045 nan 8.270 nan 0.000 0.435 141 K N -0.429 119.974 120.400 0.005 0.000 2.052 141 K HA -0.210 4.110 4.320 -0.000 0.000 0.215 141 K C 1.935 178.563 176.600 0.047 0.000 1.053 141 K CA 1.987 58.284 56.287 0.017 0.000 0.934 141 K CB -0.399 32.092 32.500 -0.015 0.000 0.717 141 K HN 0.313 nan 8.250 nan 0.000 0.450 142 A N 0.370 123.212 122.820 0.036 0.000 2.066 142 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 142 A C 1.938 179.662 177.584 0.233 0.000 1.157 142 A CA 1.135 53.231 52.037 0.097 0.000 0.670 142 A CB -0.147 18.876 19.000 0.039 0.000 0.804 142 A HN 0.427 nan 8.150 nan 0.000 0.453 143 Q N -0.739 119.194 119.800 0.221 0.000 2.376 143 Q HA 0.014 4.353 4.340 -0.000 0.000 0.206 143 Q C 1.860 178.002 176.000 0.237 0.000 0.921 143 Q CA 0.662 56.671 55.803 0.343 0.000 0.911 143 Q CB 0.020 28.941 28.738 0.306 0.000 1.032 143 Q HN 0.638 nan 8.270 nan 0.000 0.510 144 K N 0.682 121.176 120.400 0.156 0.000 2.044 144 K HA -0.225 4.095 4.320 -0.000 0.000 0.224 144 K C -1.055 175.603 176.600 0.096 0.000 1.056 144 K CA 2.492 58.844 56.287 0.108 0.000 0.962 144 K CB -0.695 31.852 32.500 0.079 0.000 0.730 144 K HN 0.161 nan 8.250 nan 0.000 0.453 145 P HA -0.241 nan 4.420 nan 0.000 0.212 145 P C 0.959 178.293 177.300 0.057 0.000 1.178 145 P CA 1.440 64.594 63.100 0.089 0.000 0.915 145 P CB -0.398 31.386 31.700 0.140 0.000 0.788 146 W N 0.642 121.868 121.300 -0.123 0.000 2.392 146 W HA -0.134 4.526 4.660 -0.000 0.000 0.279 146 W C 1.942 178.321 176.519 -0.232 0.000 1.225 146 W CA 1.726 58.879 57.345 -0.320 0.000 1.233 146 W CB -0.566 28.333 29.460 -0.935 0.000 1.122 146 W HN -0.093 nan 8.180 nan 0.000 0.561 147 A N 0.710 123.555 122.820 0.041 0.000 1.873 147 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 147 A C 2.082 179.615 177.584 -0.085 0.000 1.186 147 A CA 1.939 53.984 52.037 0.013 0.000 0.616 147 A CB -0.942 18.108 19.000 0.084 0.000 0.823 147 A HN 0.283 nan 8.150 nan 0.000 0.442 148 K N -0.496 119.860 120.400 -0.074 0.000 1.991 148 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 148 K C 2.186 178.688 176.600 -0.162 0.000 1.049 148 K CA 1.975 58.209 56.287 -0.087 0.000 0.932 148 K CB -0.198 32.267 32.500 -0.057 0.000 0.717 148 K HN 0.224 nan 8.250 nan 0.000 0.441 149 K N 0.500 120.756 120.400 -0.240 0.000 2.044 149 K HA -0.148 4.171 4.320 -0.000 0.000 0.210 149 K C 1.923 178.292 176.600 -0.385 0.000 1.049 149 K CA 1.708 57.801 56.287 -0.322 0.000 0.927 149 K CB -0.223 32.019 32.500 -0.431 0.000 0.713 149 K HN 0.082 nan 8.250 nan 0.000 0.443 150 M N 0.151 119.445 119.600 -0.509 0.000 2.539 150 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 150 M C 1.368 177.538 176.300 -0.216 0.000 1.069 150 M CA 1.375 56.414 55.300 -0.434 0.000 1.081 150 M CB 0.034 32.379 32.600 -0.425 0.000 1.412 150 M HN -0.072 nan 8.290 nan 0.000 0.482 151 K N -0.335 119.964 120.400 -0.168 0.000 2.202 151 K HA 0.077 4.397 4.320 -0.000 0.000 0.201 151 K C 1.556 178.106 176.600 -0.084 0.000 1.051 151 K CA 0.979 57.209 56.287 -0.095 0.000 0.977 151 K CB 0.049 32.508 32.500 -0.067 0.000 0.792 151 K HN 0.402 nan 8.250 nan 0.000 0.469 152 E N 0.526 120.661 120.200 -0.107 0.000 2.049 152 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 152 E C 1.833 178.386 176.600 -0.078 0.000 1.007 152 E CA 1.537 57.884 56.400 -0.087 0.000 0.809 152 E CB -0.325 29.308 29.700 -0.111 0.000 0.749 152 E HN 0.122 nan 8.360 nan 0.000 0.450 153 L N 1.693 122.836 121.223 -0.134 0.000 1.978 153 L HA -0.248 4.092 4.340 -0.000 0.000 0.218 153 L C 2.261 179.135 176.870 0.007 0.000 1.075 153 L CA 2.008 56.772 54.840 -0.126 0.000 0.767 153 L CB -0.384 41.550 42.059 -0.210 0.000 0.890 153 L HN 0.100 nan 8.230 nan 0.000 0.434 154 E N -1.084 119.105 120.200 -0.019 0.000 2.409 154 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 154 E C 1.872 178.475 176.600 0.005 0.000 1.024 154 E CA 0.712 57.114 56.400 0.002 0.000 0.861 154 E CB 0.065 29.753 29.700 -0.020 0.000 0.788 154 E HN 0.654 nan 8.360 nan 0.000 0.521 155 A N 1.037 123.862 122.820 0.009 0.000 1.855 155 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 155 A C 2.361 179.976 177.584 0.053 0.000 1.195 155 A CA 1.364 53.410 52.037 0.016 0.000 0.610 155 A CB -0.559 18.444 19.000 0.004 0.000 0.837 155 A HN 0.328 nan 8.150 nan 0.000 0.444 156 A N -0.236 122.652 122.820 0.114 0.000 1.898 156 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 156 A C 2.160 179.869 177.584 0.208 0.000 1.181 156 A CA 1.901 54.069 52.037 0.217 0.000 0.620 156 A CB -0.502 18.676 19.000 0.296 0.000 0.819 156 A HN 0.481 nan 8.150 nan 0.000 0.442 157 K N -0.195 120.326 120.400 0.202 0.000 2.020 157 K HA -0.259 4.060 4.320 -0.000 0.000 0.212 157 K C 2.105 178.570 176.600 -0.225 0.000 1.050 157 K CA 2.136 58.229 56.287 -0.324 0.000 0.929 157 K CB -0.224 32.168 32.500 -0.180 0.000 0.714 157 K HN 0.296 nan 8.250 nan 0.000 0.443 158 K N 0.073 120.407 120.400 -0.110 0.000 2.103 158 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 158 K C 1.854 178.456 176.600 0.003 0.000 1.048 158 K CA 1.527 57.773 56.287 -0.068 0.000 0.930 158 K CB -0.247 32.234 32.500 -0.032 0.000 0.716 158 K HN 0.320 nan 8.250 nan 0.000 0.444 159 A N -0.460 122.380 122.820 0.033 0.000 1.872 159 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 159 A C 2.119 179.749 177.584 0.077 0.000 1.187 159 A CA 1.496 53.565 52.037 0.052 0.000 0.614 159 A CB -0.949 18.090 19.000 0.064 0.000 0.826 159 A HN 0.489 nan 8.150 nan 0.000 0.442 160 Y N 0.412 120.690 120.300 -0.037 0.000 2.145 160 Y HA -0.281 4.268 4.550 -0.000 0.000 0.286 160 Y C 2.430 178.355 175.900 0.043 0.000 1.145 160 Y CA 2.396 60.477 58.100 -0.032 0.000 1.148 160 Y CB -0.568 37.804 38.460 -0.147 0.000 0.981 160 Y HN 0.487 nan 8.280 nan 0.000 0.507 161 H N -0.000 119.120 119.070 0.084 0.000 2.290 161 H HA -0.210 4.346 4.556 -0.000 0.000 0.298 161 H C 2.419 177.687 175.328 -0.101 0.000 1.087 161 H CA 1.941 57.983 56.048 -0.009 0.000 1.291 161 H CB -0.973 28.802 29.762 0.021 0.000 1.369 161 H HN 0.432 nan 8.280 nan 0.000 0.492 162 L N -0.117 121.148 121.223 0.070 0.000 2.043 162 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 162 L C 2.409 179.240 176.870 -0.065 0.000 1.075 162 L CA 1.417 56.257 54.840 0.001 0.000 0.752 162 L CB -0.419 41.644 42.059 0.007 0.000 0.891 162 L HN 0.353 nan 8.230 nan 0.000 0.432 163 A N -1.673 121.079 122.820 -0.113 0.000 1.972 163 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 163 A C 2.208 179.656 177.584 -0.227 0.000 1.169 163 A CA 1.715 53.653 52.037 -0.165 0.000 0.635 163 A CB -1.072 17.815 19.000 -0.189 0.000 0.810 163 A HN 0.641 nan 8.150 nan 0.000 0.446 164 C N -1.052 118.060 119.300 -0.314 0.000 2.485 164 C HA 0.098 4.558 4.460 -0.000 0.000 0.277 164 C C 2.520 177.410 174.990 -0.168 0.000 1.376 164 C CA 0.809 59.653 59.018 -0.291 0.000 1.759 164 C CB -0.679 26.826 27.740 -0.391 0.000 1.970 164 C HN 0.655 nan 8.230 nan 0.000 0.509 165 K N 1.066 121.390 120.400 -0.127 0.000 2.155 165 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 165 K C 1.712 178.272 176.600 -0.067 0.000 1.052 165 K CA 1.191 57.431 56.287 -0.080 0.000 0.948 165 K CB 0.041 32.512 32.500 -0.049 0.000 0.728 165 K HN 0.410 nan 8.250 nan 0.000 0.448 166 E N 0.679 120.835 120.200 -0.072 0.000 2.158 166 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 166 E C 1.698 178.263 176.600 -0.059 0.000 0.982 166 E CA 0.633 56.999 56.400 -0.056 0.000 0.823 166 E CB -0.075 29.594 29.700 -0.051 0.000 0.766 166 E HN 0.416 nan 8.360 nan 0.000 0.468 167 E N 0.920 121.073 120.200 -0.077 0.000 2.204 167 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 167 E C 1.843 178.408 176.600 -0.057 0.000 0.990 167 E CA 1.574 57.932 56.400 -0.070 0.000 0.821 167 E CB 0.147 29.792 29.700 -0.091 0.000 0.750 167 E HN 0.199 nan 8.360 nan 0.000 0.477 168 K N 0.937 121.301 120.400 -0.060 0.000 2.379 168 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 168 K C 1.768 178.345 176.600 -0.037 0.000 1.031 168 K CA 0.309 56.568 56.287 -0.047 0.000 1.037 168 K CB -0.315 32.154 32.500 -0.051 0.000 0.824 168 K HN 0.111 nan 8.250 nan 0.000 0.516 169 L N -0.395 120.806 121.223 -0.038 0.000 2.109 169 L HA 0.144 4.484 4.340 -0.000 0.000 0.207 169 L C 2.278 179.133 176.870 -0.025 0.000 1.086 169 L CA 2.493 57.315 54.840 -0.029 0.000 0.760 169 L CB -0.603 41.439 42.059 -0.029 0.000 0.910 169 L HN 0.351 nan 8.230 nan 0.000 0.437 170 A N -0.844 121.960 122.820 -0.027 0.000 2.035 170 A HA -0.037 4.283 4.320 -0.000 0.000 0.208 170 A C 2.184 179.755 177.584 -0.022 0.000 1.206 170 A CA 0.597 52.621 52.037 -0.023 0.000 0.773 170 A CB -0.227 18.759 19.000 -0.022 0.000 0.878 170 A HN 0.420 nan 8.150 nan 0.000 0.469 171 M N 0.765 120.350 119.600 -0.025 0.000 2.213 171 M HA -0.140 4.339 4.480 -0.000 0.000 0.263 171 M C 2.114 178.402 176.300 -0.020 0.000 1.062 171 M CA 2.190 57.476 55.300 -0.023 0.000 1.105 171 M CB -0.062 32.522 32.600 -0.027 0.000 1.385 171 M HN 0.584 nan 8.290 nan 0.000 0.417 172 T N -2.751 111.791 114.554 -0.020 0.000 3.031 172 T HA 0.019 4.369 4.350 -0.000 0.000 0.254 172 T C 1.892 176.583 174.700 -0.015 0.000 1.060 172 T CA 0.354 62.444 62.100 -0.017 0.000 1.135 172 T CB -0.354 68.503 68.868 -0.018 0.000 0.896 172 T HN 0.414 nan 8.240 nan 0.000 0.472 173 R N 1.169 121.660 120.500 -0.015 0.000 2.081 173 R HA -0.095 4.244 4.340 -0.000 0.000 0.235 173 R C 2.576 178.869 176.300 -0.012 0.000 1.131 173 R CA 1.642 57.734 56.100 -0.013 0.000 0.960 173 R CB -0.318 29.973 30.300 -0.014 0.000 0.856 173 R HN 0.645 nan 8.270 nan 0.000 0.436 174 E N 0.136 120.328 120.200 -0.012 0.000 2.070 174 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 174 E C 1.732 178.326 176.600 -0.010 0.000 1.004 174 E CA 1.585 57.978 56.400 -0.011 0.000 0.805 174 E CB -0.029 29.664 29.700 -0.012 0.000 0.744 174 E HN 0.184 nan 8.360 nan 0.000 0.451 175 M N 0.928 120.522 119.600 -0.010 0.000 2.279 175 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 175 M C 1.522 177.817 176.300 -0.008 0.000 1.062 175 M CA 1.312 56.606 55.300 -0.009 0.000 1.099 175 M CB -0.543 32.052 32.600 -0.010 0.000 1.394 175 M HN 0.068 nan 8.290 nan 0.000 0.426 176 N N -1.464 117.231 118.700 -0.009 0.000 2.395 176 N HA -0.018 4.722 4.740 -0.000 0.000 0.175 176 N C 1.686 177.192 175.510 -0.007 0.000 1.029 176 N CA 0.897 53.942 53.050 -0.008 0.000 0.897 176 N CB 0.073 38.556 38.487 -0.008 0.000 0.991 176 N HN 0.264 nan 8.380 nan 0.000 0.441 177 S N 0.634 116.329 115.700 -0.007 0.000 2.425 177 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 177 S C 1.442 176.039 174.600 -0.006 0.000 1.024 177 S CA 0.630 58.826 58.200 -0.007 0.000 0.951 177 S CB -0.032 63.164 63.200 -0.007 0.000 0.796 177 S HN 0.386 nan 8.310 nan 0.000 0.498 178 K N -0.165 120.232 120.400 -0.006 0.000 2.505 178 K HA 0.144 4.464 4.320 -0.000 0.000 0.192 178 K C 1.349 177.946 176.600 -0.005 0.000 1.025 178 K CA 0.677 56.961 56.287 -0.006 0.000 1.086 178 K CB -0.219 32.278 32.500 -0.006 0.000 0.840 178 K HN 0.149 nan 8.250 nan 0.000 0.514 179 T N 1.182 115.733 114.554 -0.005 0.000 3.057 179 T HA 0.066 4.415 4.350 -0.000 0.000 0.254 179 T C 1.125 175.822 174.700 -0.004 0.000 1.094 179 T CA 0.512 62.609 62.100 -0.005 0.000 1.088 179 T CB 0.097 68.962 68.868 -0.005 0.000 0.934 179 T HN 0.371 nan 8.240 nan 0.000 0.497 180 E N 0.617 120.815 120.200 -0.004 0.000 2.112 180 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 180 E C 0.574 177.171 176.600 -0.004 0.000 0.979 180 E CA 0.205 56.602 56.400 -0.004 0.000 0.814 180 E CB 0.117 29.814 29.700 -0.004 0.000 0.762 180 E HN 0.235 nan 8.360 nan 0.000 0.460 181 Q N 0.297 120.095 119.800 -0.004 0.000 2.434 181 Q HA -0.163 4.176 4.340 -0.000 0.000 0.299 181 Q C -0.960 175.038 176.000 -0.003 0.000 1.286 181 Q CA 1.094 56.895 55.803 -0.004 0.000 0.872 181 Q CB -1.788 26.948 28.738 -0.003 0.000 1.193 181 Q HN 0.246 nan 8.270 nan 0.000 0.466 182 S N -2.474 113.224 115.700 -0.003 0.000 2.653 182 S HA 0.489 4.958 4.470 -0.000 0.000 0.272 182 S C 0.316 174.914 174.600 -0.003 0.000 1.221 182 S CA -0.188 58.010 58.200 -0.003 0.000 1.149 182 S CB 1.760 64.959 63.200 -0.003 0.000 1.029 182 S HN 0.326 nan 8.310 nan 0.000 0.481 183 V N 1.743 121.655 119.914 -0.003 0.000 5.889 183 V HA -0.196 3.923 4.120 -0.000 0.000 0.209 183 V C 0.922 177.014 176.094 -0.003 0.000 0.681 183 V CA 1.593 63.891 62.300 -0.003 0.000 0.547 183 V CB -2.631 29.190 31.823 -0.003 0.000 0.309 183 V HN 1.205 nan 8.190 nan 0.000 0.471 184 T N -1.440 113.112 114.554 -0.003 0.000 3.697 184 T HA 0.403 4.753 4.350 -0.000 0.000 0.260 184 T C -1.562 173.135 174.700 -0.004 0.000 0.998 184 T CA -0.601 61.497 62.100 -0.004 0.000 1.128 184 T CB 1.424 70.290 68.868 -0.004 0.000 1.082 184 T HN 0.362 nan 8.240 nan 0.000 0.541 185 P HA 0.061 nan 4.420 nan 0.000 0.226 185 P C 1.189 178.487 177.300 -0.004 0.000 1.153 185 P CA 0.811 63.909 63.100 -0.003 0.000 0.777 185 P CB 0.211 31.910 31.700 -0.003 0.000 0.794 186 E N -0.987 119.211 120.200 -0.004 0.000 2.276 186 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 186 E C 1.911 178.508 176.600 -0.004 0.000 0.983 186 E CA 0.318 56.716 56.400 -0.004 0.000 0.861 186 E CB -0.128 29.570 29.700 -0.003 0.000 0.817 186 E HN 0.229 nan 8.360 nan 0.000 0.485 187 Q N 0.415 120.213 119.800 -0.004 0.000 2.408 187 Q HA -0.003 4.337 4.340 -0.000 0.000 0.205 187 Q C 1.519 177.516 176.000 -0.006 0.000 0.919 187 Q CA 0.407 56.207 55.803 -0.005 0.000 0.932 187 Q CB 0.481 29.216 28.738 -0.005 0.000 1.058 187 Q HN 0.342 nan 8.270 nan 0.000 0.517 188 Q N -0.411 119.386 119.800 -0.005 0.000 2.331 188 Q HA -0.030 4.309 4.340 -0.000 0.000 0.203 188 Q C 1.550 177.547 176.000 -0.006 0.000 0.944 188 Q CA 0.687 56.486 55.803 -0.005 0.000 0.892 188 Q CB 0.357 29.092 28.738 -0.005 0.000 0.983 188 Q HN 0.163 nan 8.270 nan 0.000 0.482 189 K N 0.427 120.824 120.400 -0.005 0.000 2.167 189 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 189 K C 1.773 178.369 176.600 -0.006 0.000 1.052 189 K CA 0.666 56.950 56.287 -0.005 0.000 0.956 189 K CB 0.166 32.663 32.500 -0.005 0.000 0.735 189 K HN 0.001 nan 8.250 nan 0.000 0.451 190 K N 0.926 121.322 120.400 -0.006 0.000 2.155 190 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 190 K C 1.973 178.568 176.600 -0.009 0.000 1.052 190 K CA 0.697 56.979 56.287 -0.007 0.000 0.948 190 K CB 0.043 32.539 32.500 -0.007 0.000 0.728 190 K HN 0.050 nan 8.250 nan 0.000 0.448 191 L N 0.560 121.778 121.223 -0.009 0.000 2.083 191 L HA -0.194 4.145 4.340 -0.000 0.000 0.209 191 L C 2.439 179.303 176.870 -0.010 0.000 1.083 191 L CA 1.284 56.118 54.840 -0.010 0.000 0.752 191 L CB -0.202 41.852 42.059 -0.009 0.000 0.899 191 L HN 0.278 nan 8.230 nan 0.000 0.433 192 Q N -0.817 118.977 119.800 -0.009 0.000 2.319 192 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 192 Q C 0.773 176.768 176.000 -0.009 0.000 0.896 192 Q CA 0.120 55.918 55.803 -0.009 0.000 0.942 192 Q CB 0.454 29.188 28.738 -0.008 0.000 1.083 192 Q HN 0.412 nan 8.270 nan 0.000 0.510 193 D N 0.200 120.595 120.400 -0.009 0.000 2.290 193 D HA -0.020 4.620 4.640 -0.000 0.000 0.224 193 D C 1.322 177.616 176.300 -0.011 0.000 0.967 193 D CA 0.813 54.807 54.000 -0.009 0.000 0.893 193 D CB 0.262 41.058 40.800 -0.008 0.000 1.037 193 D HN 0.059 nan 8.370 nan 0.000 0.477 194 K N 0.487 120.880 120.400 -0.012 0.000 2.097 194 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 194 K C 1.988 178.577 176.600 -0.019 0.000 1.050 194 K CA 0.453 56.731 56.287 -0.015 0.000 0.938 194 K CB 0.033 32.524 32.500 -0.015 0.000 0.718 194 K HN -0.038 nan 8.250 nan 0.000 0.442 195 V N 1.784 121.687 119.914 -0.018 0.000 2.594 195 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 195 V C 1.379 177.460 176.094 -0.021 0.000 1.069 195 V CA 1.733 64.020 62.300 -0.021 0.000 1.082 195 V CB -0.331 31.481 31.823 -0.019 0.000 0.680 195 V HN 0.263 nan 8.190 nan 0.000 0.469 196 D N -1.130 119.260 120.400 -0.017 0.000 2.366 196 D HA 0.014 4.654 4.640 -0.000 0.000 0.205 196 D C 2.179 178.470 176.300 -0.015 0.000 1.022 196 D CA 0.245 54.237 54.000 -0.015 0.000 0.868 196 D CB 0.173 40.967 40.800 -0.011 0.000 0.953 196 D HN 0.236 nan 8.370 nan 0.000 0.514 197 K N 0.250 120.640 120.400 -0.016 0.000 2.031 197 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 197 K C 2.142 178.729 176.600 -0.021 0.000 1.049 197 K CA 0.476 56.754 56.287 -0.016 0.000 0.939 197 K CB -0.696 31.796 32.500 -0.014 0.000 0.717 197 K HN 0.181 nan 8.250 nan 0.000 0.438 198 C N 1.243 120.526 119.300 -0.028 0.000 2.435 198 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 198 C C 2.601 177.563 174.990 -0.047 0.000 1.321 198 C CA 0.550 59.544 59.018 -0.041 0.000 1.752 198 C CB -0.500 27.212 27.740 -0.047 0.000 1.959 198 C HN 0.437 nan 8.230 nan 0.000 0.500 199 K N 1.408 121.786 120.400 -0.036 0.000 2.147 199 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 199 K C 2.004 178.589 176.600 -0.024 0.000 1.049 199 K CA 1.568 57.835 56.287 -0.033 0.000 0.936 199 K CB -0.419 32.068 32.500 -0.022 0.000 0.722 199 K HN 0.588 nan 8.250 nan 0.000 0.446 200 Q N 0.138 119.927 119.800 -0.018 0.000 1.990 200 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 200 Q C 1.671 177.665 176.000 -0.010 0.000 0.980 200 Q CA 1.790 57.587 55.803 -0.009 0.000 0.832 200 Q CB -0.227 28.508 28.738 -0.006 0.000 0.897 200 Q HN 0.369 nan 8.270 nan 0.000 0.427 201 D N 0.282 120.669 120.400 -0.020 0.000 2.127 201 D HA -0.186 4.454 4.640 -0.000 0.000 0.190 201 D C 1.970 178.250 176.300 -0.034 0.000 1.000 201 D CA 1.246 55.231 54.000 -0.024 0.000 0.839 201 D CB -0.593 40.184 40.800 -0.038 0.000 0.955 201 D HN -0.000 nan 8.370 nan 0.000 0.446 202 V N 0.391 120.258 119.914 -0.080 0.000 2.278 202 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 202 V C 2.533 178.621 176.094 -0.010 0.000 1.062 202 V CA 2.233 64.454 62.300 -0.132 0.000 1.038 202 V CB -0.561 31.167 31.823 -0.157 0.000 0.646 202 V HN 0.295 nan 8.190 nan 0.000 0.447 203 Q N -0.715 119.094 119.800 0.014 0.000 2.167 203 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 203 Q C 2.239 178.284 176.000 0.075 0.000 0.970 203 Q CA 1.583 57.419 55.803 0.054 0.000 0.855 203 Q CB 0.040 28.797 28.738 0.032 0.000 0.911 203 Q HN 0.652 nan 8.270 nan 0.000 0.438 204 K N -0.372 120.062 120.400 0.058 0.000 1.991 204 K HA -0.084 4.235 4.320 -0.000 0.000 0.207 204 K C 2.306 178.969 176.600 0.105 0.000 1.045 204 K CA 1.781 58.107 56.287 0.064 0.000 0.937 204 K CB -0.367 32.157 32.500 0.041 0.000 0.720 204 K HN 0.346 nan 8.250 nan 0.000 0.438 205 T N -0.046 114.582 114.554 0.123 0.000 2.699 205 T HA -0.297 4.052 4.350 -0.000 0.000 0.268 205 T C 2.049 176.947 174.700 0.330 0.000 1.036 205 T CA 1.653 63.873 62.100 0.200 0.000 1.147 205 T CB -0.426 68.549 68.868 0.177 0.000 0.862 205 T HN 0.290 nan 8.240 nan 0.000 0.446 206 Q N 0.933 120.985 119.800 0.420 0.000 2.364 206 Q HA -0.119 4.221 4.340 -0.000 0.000 0.209 206 Q C 2.168 178.281 176.000 0.188 0.000 0.977 206 Q CA 1.460 57.473 55.803 0.350 0.000 0.885 206 Q CB -0.135 28.853 28.738 0.416 0.000 0.941 206 Q HN 0.792 nan 8.270 nan 0.000 0.464 207 E N -0.636 119.654 120.200 0.150 0.000 2.216 207 E HA -0.097 4.252 4.350 -0.000 0.000 0.192 207 E C 1.595 178.238 176.600 0.073 0.000 0.973 207 E CA 0.420 56.874 56.400 0.090 0.000 0.851 207 E CB 0.251 29.991 29.700 0.067 0.000 0.804 207 E HN 0.046 nan 8.360 nan 0.000 0.477 208 K N -0.005 120.454 120.400 0.099 0.000 2.005 208 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 208 K C 1.916 178.558 176.600 0.069 0.000 1.044 208 K CA 1.465 57.795 56.287 0.072 0.000 0.942 208 K CB -0.907 31.643 32.500 0.083 0.000 0.727 208 K HN 0.145 nan 8.250 nan 0.000 0.439 209 Y N 1.630 121.928 120.300 -0.002 0.000 2.114 209 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 209 Y C 2.078 177.935 175.900 -0.073 0.000 1.165 209 Y CA 2.586 60.658 58.100 -0.046 0.000 1.148 209 Y CB -0.302 38.116 38.460 -0.070 0.000 0.972 209 Y HN 0.385 nan 8.280 nan 0.000 0.504 210 E N -0.231 119.975 120.200 0.010 0.000 2.204 210 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 210 E C 2.179 178.701 176.600 -0.131 0.000 0.990 210 E CA 0.873 57.221 56.400 -0.086 0.000 0.821 210 E CB -0.041 29.670 29.700 0.018 0.000 0.750 210 E HN 0.224 nan 8.360 nan 0.000 0.477 211 K N 0.294 120.640 120.400 -0.091 0.000 2.062 211 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 211 K C 2.007 178.531 176.600 -0.127 0.000 1.051 211 K CA 0.754 56.993 56.287 -0.081 0.000 0.941 211 K CB -0.233 32.242 32.500 -0.041 0.000 0.719 211 K HN 0.072 nan 8.250 nan 0.000 0.440 212 V N 2.397 122.205 119.914 -0.177 0.000 2.343 212 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 212 V C 2.540 178.474 176.094 -0.267 0.000 1.051 212 V CA 1.283 63.452 62.300 -0.218 0.000 1.036 212 V CB -0.434 31.238 31.823 -0.250 0.000 0.654 212 V HN 0.318 nan 8.190 nan 0.000 0.451 213 L N 0.208 121.216 121.223 -0.358 0.000 2.012 213 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 213 L C 2.688 179.447 176.870 -0.185 0.000 1.073 213 L CA 2.119 56.761 54.840 -0.331 0.000 0.748 213 L CB -0.890 40.928 42.059 -0.402 0.000 0.891 213 L HN 0.414 nan 8.230 nan 0.000 0.431 214 E N -0.500 119.615 120.200 -0.142 0.000 2.204 214 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 214 E C 1.726 178.282 176.600 -0.072 0.000 0.989 214 E CA 0.875 57.225 56.400 -0.083 0.000 0.824 214 E CB -0.108 29.555 29.700 -0.061 0.000 0.756 214 E HN 0.524 nan 8.360 nan 0.000 0.477 215 D N 0.655 120.997 120.400 -0.098 0.000 2.091 215 D HA -0.105 4.534 4.640 -0.000 0.000 0.199 215 D C 2.014 178.263 176.300 -0.085 0.000 0.980 215 D CA 0.540 54.490 54.000 -0.084 0.000 0.831 215 D CB -0.112 40.627 40.800 -0.101 0.000 0.987 215 D HN -0.044 nan 8.370 nan 0.000 0.460 216 V N 0.379 120.203 119.914 -0.150 0.000 2.380 216 V HA -0.185 3.935 4.120 -0.000 0.000 0.251 216 V C 2.243 178.336 176.094 -0.001 0.000 1.063 216 V CA 2.387 64.573 62.300 -0.189 0.000 1.055 216 V CB -0.792 30.806 31.823 -0.375 0.000 0.657 216 V HN 0.391 nan 8.190 nan 0.000 0.455 217 G N -1.141 107.661 108.800 0.003 0.000 2.470 217 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 217 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 217 G C 1.584 176.524 174.900 0.066 0.000 1.121 217 G CA 0.688 45.822 45.100 0.056 0.000 0.766 217 G HN 0.535 nan 8.290 nan 0.000 0.553 218 K N -0.461 119.966 120.400 0.044 0.000 2.365 218 K HA 0.010 4.330 4.320 -0.000 0.000 0.197 218 K C 2.241 178.894 176.600 0.087 0.000 1.042 218 K CA 1.166 57.482 56.287 0.048 0.000 0.987 218 K CB 0.153 32.666 32.500 0.022 0.000 0.779 218 K HN 0.309 nan 8.250 nan 0.000 0.484 219 T N -0.343 114.292 114.554 0.136 0.000 3.054 219 T HA -0.020 4.330 4.350 -0.000 0.000 0.255 219 T C 1.814 176.734 174.700 0.367 0.000 1.035 219 T CA 0.776 63.000 62.100 0.206 0.000 0.941 219 T CB 0.070 69.035 68.868 0.162 0.000 1.026 219 T HN 0.256 nan 8.240 nan 0.000 0.533 220 T N 0.509 115.293 114.554 0.383 0.000 2.737 220 T HA 0.056 4.405 4.350 -0.000 0.000 0.265 220 T C -0.475 174.293 174.700 0.114 0.000 1.038 220 T CA 0.959 63.241 62.100 0.303 0.000 1.144 220 T CB -1.522 67.467 68.868 0.202 0.000 0.866 220 T HN 0.275 nan 8.240 nan 0.000 0.434 221 P HA -0.151 nan 4.420 nan 0.000 0.213 221 P C 1.828 179.171 177.300 0.072 0.000 1.170 221 P CA 1.712 64.830 63.100 0.030 0.000 0.902 221 P CB -0.268 31.451 31.700 0.032 0.000 0.789 222 Q N -1.263 118.607 119.800 0.116 0.000 2.133 222 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 222 Q C 2.151 178.268 176.000 0.195 0.000 0.991 222 Q CA 1.830 57.715 55.803 0.137 0.000 0.867 222 Q CB -1.548 27.275 28.738 0.142 0.000 0.911 222 Q HN 0.200 nan 8.270 nan 0.000 0.417 223 Y N 0.021 120.378 120.300 0.095 0.000 2.097 223 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 223 Y C 1.951 177.917 175.900 0.110 0.000 1.152 223 Y CA 2.141 60.284 58.100 0.073 0.000 1.136 223 Y CB -0.482 37.915 38.460 -0.105 0.000 0.975 223 Y HN 0.181 nan 8.280 nan 0.000 0.498 224 M N -0.089 119.506 119.600 -0.008 0.000 2.065 224 M HA -0.266 4.213 4.480 -0.000 0.000 0.259 224 M C 2.148 178.517 176.300 0.115 0.000 1.071 224 M CA 2.225 57.532 55.300 0.013 0.000 1.109 224 M CB -0.621 31.854 32.600 -0.208 0.000 1.313 224 M HN 0.280 nan 8.290 nan 0.000 0.408 225 E N 0.228 120.469 120.200 0.069 0.000 2.147 225 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 225 E C 1.711 178.351 176.600 0.067 0.000 1.005 225 E CA 1.303 57.744 56.400 0.068 0.000 0.810 225 E CB -0.298 29.433 29.700 0.053 0.000 0.736 225 E HN 0.468 nan 8.360 nan 0.000 0.460 226 N N 0.244 118.980 118.700 0.060 0.000 2.051 226 N HA -0.102 4.638 4.740 -0.000 0.000 0.192 226 N C 1.684 177.204 175.510 0.016 0.000 1.049 226 N CA 1.068 54.144 53.050 0.043 0.000 0.845 226 N CB -0.262 38.274 38.487 0.082 0.000 1.031 226 N HN 0.080 nan 8.380 nan 0.000 0.425 227 M N 0.771 120.348 119.600 -0.038 0.000 2.279 227 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 227 M C 1.613 177.998 176.300 0.143 0.000 1.062 227 M CA 0.986 56.278 55.300 -0.014 0.000 1.099 227 M CB -0.953 31.430 32.600 -0.362 0.000 1.394 227 M HN 0.172 nan 8.290 nan 0.000 0.426 228 E N -0.102 120.169 120.200 0.119 0.000 2.427 228 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 228 E C 1.898 178.580 176.600 0.136 0.000 1.028 228 E CA 0.796 57.278 56.400 0.136 0.000 0.864 228 E CB 0.069 29.856 29.700 0.144 0.000 0.813 228 E HN 0.604 nan 8.360 nan 0.000 0.514 229 Q N -0.694 119.154 119.800 0.080 0.000 2.200 229 Q HA -0.001 4.339 4.340 -0.000 0.000 0.197 229 Q C 1.852 177.842 176.000 -0.018 0.000 0.953 229 Q CA 0.914 56.737 55.803 0.034 0.000 0.851 229 Q CB 0.210 28.952 28.738 0.006 0.000 0.938 229 Q HN 0.254 nan 8.270 nan 0.000 0.488 230 V N 1.301 121.153 119.914 -0.103 0.000 2.720 230 V HA -0.204 3.916 4.120 -0.000 0.000 0.256 230 V C 1.887 177.836 176.094 -0.241 0.000 1.082 230 V CA 1.647 63.757 62.300 -0.317 0.000 1.101 230 V CB -0.637 30.741 31.823 -0.742 0.000 0.693 230 V HN 0.390 nan 8.190 nan 0.000 0.479 231 F N 0.697 120.585 119.950 -0.103 0.000 2.118 231 F HA -0.023 4.504 4.527 -0.000 0.000 0.293 231 F C 2.476 178.288 175.800 0.021 0.000 1.102 231 F CA 1.633 59.679 58.000 0.077 0.000 1.247 231 F CB -0.149 38.931 39.000 0.133 0.000 1.017 231 F HN 0.015 nan 8.300 nan 0.000 0.475 232 E N 0.349 120.692 120.200 0.238 0.000 2.160 232 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 232 E C 2.048 178.639 176.600 -0.016 0.000 0.991 232 E CA 1.254 57.723 56.400 0.115 0.000 0.810 232 E CB -0.202 29.568 29.700 0.118 0.000 0.742 232 E HN 0.466 nan 8.360 nan 0.000 0.466 233 Q N -0.327 119.446 119.800 -0.044 0.000 2.167 233 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 233 Q C 2.212 178.165 176.000 -0.078 0.000 0.970 233 Q CA 1.302 57.065 55.803 -0.067 0.000 0.855 233 Q CB -0.384 28.296 28.738 -0.098 0.000 0.911 233 Q HN 0.270 nan 8.270 nan 0.000 0.438 234 C N 0.222 119.437 119.300 -0.141 0.000 2.453 234 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 234 C C 2.491 177.419 174.990 -0.102 0.000 1.262 234 C CA 0.685 59.634 59.018 -0.114 0.000 1.718 234 C CB -0.730 26.900 27.740 -0.183 0.000 2.031 234 C HN 0.575 nan 8.230 nan 0.000 0.480 235 Q N 0.293 119.951 119.800 -0.236 0.000 2.096 235 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 235 Q C 2.091 178.080 176.000 -0.020 0.000 0.982 235 Q CA 1.726 57.441 55.803 -0.147 0.000 0.850 235 Q CB -0.535 28.128 28.738 -0.124 0.000 0.901 235 Q HN 0.693 nan 8.270 nan 0.000 0.422 236 Q N 0.162 119.967 119.800 0.008 0.000 2.062 236 Q HA -0.189 4.151 4.340 -0.000 0.000 0.209 236 Q C 1.686 177.758 176.000 0.120 0.000 0.996 236 Q CA 1.921 57.757 55.803 0.054 0.000 0.859 236 Q CB -0.468 28.297 28.738 0.045 0.000 0.920 236 Q HN 0.438 nan 8.270 nan 0.000 0.415 237 F N -0.134 119.792 119.950 -0.040 0.000 2.163 237 F HA -0.151 4.375 4.527 -0.000 0.000 0.297 237 F C 2.188 178.003 175.800 0.025 0.000 1.094 237 F CA 1.218 59.202 58.000 -0.026 0.000 1.290 237 F CB -0.013 38.957 39.000 -0.051 0.000 1.017 237 F HN 0.174 nan 8.300 nan 0.000 0.483 238 E N 1.227 121.437 120.200 0.016 0.000 2.033 238 E HA -0.354 3.996 4.350 -0.000 0.000 0.199 238 E C 1.963 178.521 176.600 -0.071 0.000 1.011 238 E CA 2.190 58.547 56.400 -0.072 0.000 0.815 238 E CB -0.590 29.096 29.700 -0.023 0.000 0.755 238 E HN 0.568 nan 8.360 nan 0.000 0.451 239 E N 0.049 120.236 120.200 -0.021 0.000 2.187 239 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 239 E C 2.012 178.616 176.600 0.006 0.000 1.004 239 E CA 1.647 58.043 56.400 -0.006 0.000 0.813 239 E CB -0.134 29.574 29.700 0.013 0.000 0.736 239 E HN 0.216 nan 8.360 nan 0.000 0.468 240 K N 0.082 120.493 120.400 0.019 0.000 2.057 240 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 240 K C 2.445 179.126 176.600 0.135 0.000 1.050 240 K CA 1.553 57.899 56.287 0.098 0.000 0.935 240 K CB -0.055 32.520 32.500 0.126 0.000 0.715 240 K HN 0.185 nan 8.250 nan 0.000 0.439 241 R N 0.477 120.998 120.500 0.035 0.000 2.090 241 R HA -0.047 4.292 4.340 -0.000 0.000 0.228 241 R C 2.198 178.389 176.300 -0.183 0.000 1.110 241 R CA 0.981 56.966 56.100 -0.192 0.000 0.973 241 R CB -0.743 29.466 30.300 -0.152 0.000 0.869 241 R HN 0.102 nan 8.270 nan 0.000 0.440 242 L N 1.245 122.407 121.223 -0.102 0.000 2.079 242 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 242 L C 2.486 179.293 176.870 -0.105 0.000 1.081 242 L CA 1.061 55.844 54.840 -0.096 0.000 0.752 242 L CB -0.407 41.615 42.059 -0.061 0.000 0.896 242 L HN 0.102 nan 8.230 nan 0.000 0.433 243 V N -0.231 119.643 119.914 -0.067 0.000 2.239 243 V HA -0.317 3.803 4.120 -0.000 0.000 0.242 243 V C 2.207 178.237 176.094 -0.108 0.000 1.038 243 V CA 1.975 64.240 62.300 -0.058 0.000 1.002 243 V CB -0.586 31.237 31.823 -0.000 0.000 0.641 243 V HN 0.376 nan 8.190 nan 0.000 0.449 244 F N 0.379 120.170 119.950 -0.265 0.000 2.063 244 F HA -0.308 4.219 4.527 -0.000 0.000 0.297 244 F C 2.262 177.825 175.800 -0.395 0.000 1.099 244 F CA 2.330 60.086 58.000 -0.407 0.000 1.220 244 F CB -0.368 38.094 39.000 -0.897 0.000 0.972 244 F HN 0.106 nan 8.300 nan 0.000 0.487 245 L N 1.076 121.987 121.223 -0.520 0.000 2.012 245 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 245 L C 2.418 179.019 176.870 -0.447 0.000 1.073 245 L CA 2.633 57.154 54.840 -0.532 0.000 0.748 245 L CB -1.135 40.768 42.059 -0.260 0.000 0.891 245 L HN 0.416 nan 8.230 nan 0.000 0.431 246 K N 0.060 120.274 120.400 -0.310 0.000 2.074 246 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 246 K C 2.055 178.488 176.600 -0.279 0.000 1.048 246 K CA 2.066 58.210 56.287 -0.238 0.000 0.926 246 K CB -0.234 32.167 32.500 -0.165 0.000 0.713 246 K HN 0.460 nan 8.250 nan 0.000 0.444 247 E N 0.035 120.028 120.200 -0.346 0.000 2.106 247 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 247 E C 1.857 178.231 176.600 -0.377 0.000 0.984 247 E CA 1.030 57.243 56.400 -0.313 0.000 0.806 247 E CB 0.178 29.708 29.700 -0.283 0.000 0.750 247 E HN 0.202 nan 8.360 nan 0.000 0.458 248 V N 1.428 120.995 119.914 -0.578 0.000 2.295 248 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 248 V C 2.451 178.360 176.094 -0.309 0.000 1.049 248 V CA 1.437 63.435 62.300 -0.504 0.000 1.024 248 V CB -0.392 31.035 31.823 -0.660 0.000 0.648 248 V HN 0.345 nan 8.190 nan 0.000 0.447 249 L N -1.035 120.018 121.223 -0.283 0.000 2.141 249 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 249 L C 2.352 179.112 176.870 -0.182 0.000 1.094 249 L CA 1.179 55.899 54.840 -0.200 0.000 0.763 249 L CB -0.413 41.540 42.059 -0.176 0.000 0.908 249 L HN 0.320 nan 8.230 nan 0.000 0.437 250 L N -0.442 120.663 121.223 -0.196 0.000 2.005 250 L HA -0.238 4.102 4.340 -0.000 0.000 0.207 250 L C 2.203 178.937 176.870 -0.227 0.000 1.072 250 L CA 1.272 56.004 54.840 -0.180 0.000 0.744 250 L CB -0.547 41.415 42.059 -0.162 0.000 0.895 250 L HN 0.237 nan 8.230 nan 0.000 0.433 251 D N 0.076 120.318 120.400 -0.262 0.000 2.203 251 D HA -0.209 4.430 4.640 -0.000 0.000 0.199 251 D C 2.104 178.110 176.300 -0.491 0.000 0.997 251 D CA 1.346 55.118 54.000 -0.380 0.000 0.863 251 D CB -0.097 40.544 40.800 -0.265 0.000 0.928 251 D HN 0.339 nan 8.370 nan 0.000 0.458 252 I N 0.378 120.794 120.570 -0.257 0.000 2.206 252 I HA -0.184 3.986 4.170 -0.000 0.000 0.239 252 I C 2.448 178.479 176.117 -0.143 0.000 1.078 252 I CA 0.645 61.858 61.300 -0.145 0.000 1.367 252 I CB -0.243 37.703 38.000 -0.090 0.000 1.078 252 I HN -0.086 nan 8.210 nan 0.000 0.413 253 K N 1.944 122.258 120.400 -0.144 0.000 2.089 253 K HA -0.287 4.033 4.320 -0.000 0.000 0.210 253 K C 2.202 178.730 176.600 -0.120 0.000 1.048 253 K CA 1.894 58.112 56.287 -0.114 0.000 0.926 253 K CB -0.394 32.041 32.500 -0.108 0.000 0.714 253 K HN 0.238 nan 8.250 nan 0.000 0.448 254 R N -0.153 120.234 120.500 -0.188 0.000 2.080 254 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 254 R C 2.191 178.443 176.300 -0.081 0.000 1.137 254 R CA 2.081 58.076 56.100 -0.174 0.000 0.943 254 R CB -0.436 29.691 30.300 -0.289 0.000 0.846 254 R HN 0.512 nan 8.270 nan 0.000 0.431 255 H N -0.380 118.656 119.070 -0.057 0.000 2.491 255 H HA -0.029 4.527 4.556 -0.000 0.000 0.290 255 H C 1.982 177.265 175.328 -0.076 0.000 1.050 255 H CA 0.934 56.948 56.048 -0.056 0.000 1.309 255 H CB 0.172 29.905 29.762 -0.048 0.000 1.392 255 H HN 0.222 nan 8.280 nan 0.000 0.554 256 L N 0.159 121.392 121.223 0.017 0.000 2.162 256 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 256 L C 1.052 177.870 176.870 -0.087 0.000 1.086 256 L CA -0.050 54.761 54.840 -0.048 0.000 0.778 256 L CB -0.123 41.902 42.059 -0.057 0.000 0.928 256 L HN 0.245 nan 8.230 nan 0.000 0.446 257 N N 1.233 119.892 118.700 -0.070 0.000 2.414 257 N HA -0.049 4.691 4.740 -0.000 0.000 0.268 257 N C 0.661 176.113 175.510 -0.096 0.000 1.286 257 N CA 0.487 53.489 53.050 -0.081 0.000 0.896 257 N CB 0.977 39.430 38.487 -0.057 0.000 1.093 257 N HN 0.195 nan 8.380 nan 0.000 0.480 258 L N 2.352 123.475 121.223 -0.167 0.000 2.168 258 L HA 0.164 4.504 4.340 -0.000 0.000 0.203 258 L C 1.331 178.129 176.870 -0.119 0.000 1.078 258 L CA 0.191 54.900 54.840 -0.218 0.000 0.780 258 L CB -0.647 41.112 42.059 -0.500 0.000 0.939 258 L HN 0.546 nan 8.230 nan 0.000 0.451 259 A N 0.161 122.918 122.820 -0.105 0.000 2.482 259 A HA -0.091 4.229 4.320 -0.000 0.000 0.249 259 A C 0.909 178.523 177.584 0.050 0.000 1.114 259 A CA 0.288 52.347 52.037 0.036 0.000 0.797 259 A CB -0.127 18.886 19.000 0.023 0.000 1.067 259 A HN 0.549 nan 8.150 nan 0.000 0.514 260 E N -1.590 118.653 120.200 0.073 0.000 3.146 260 E HA -0.251 4.099 4.350 -0.000 0.000 0.277 260 E C -0.194 176.444 176.600 0.062 0.000 1.003 260 E CA 1.060 57.492 56.400 0.053 0.000 0.861 260 E CB -1.216 28.497 29.700 0.022 0.000 1.436 260 E HN 0.622 nan 8.360 nan 0.000 0.455 261 N N 0.158 118.917 118.700 0.099 0.000 2.501 261 N HA 0.140 4.880 4.740 -0.000 0.000 0.245 261 N C 0.739 176.338 175.510 0.148 0.000 0.974 261 N CA 0.484 53.600 53.050 0.110 0.000 0.941 261 N CB 1.062 39.614 38.487 0.109 0.000 1.122 261 N HN 0.040 nan 8.380 nan 0.000 0.507 262 S N 2.766 118.526 115.700 0.100 0.000 2.407 262 S HA -0.298 4.172 4.470 -0.000 0.000 0.244 262 S C 1.773 176.459 174.600 0.144 0.000 1.077 262 S CA 1.965 60.219 58.200 0.090 0.000 1.159 262 S CB -0.835 62.387 63.200 0.036 0.000 1.045 262 S HN 0.538 nan 8.310 nan 0.000 0.438 263 S N 1.058 116.849 115.700 0.152 0.000 2.372 263 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 263 S C 1.580 176.317 174.600 0.229 0.000 1.044 263 S CA 1.734 60.049 58.200 0.191 0.000 1.050 263 S CB -0.779 62.518 63.200 0.161 0.000 0.901 263 S HN 0.613 nan 8.310 nan 0.000 0.447 264 Y N 2.795 123.177 120.300 0.136 0.000 2.089 264 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 264 Y C 2.118 178.156 175.900 0.230 0.000 1.139 264 Y CA 1.348 59.553 58.100 0.175 0.000 1.123 264 Y CB -0.576 37.980 38.460 0.161 0.000 0.980 264 Y HN 0.147 nan 8.280 nan 0.000 0.493 265 I N -0.157 120.508 120.570 0.159 0.000 2.248 265 I HA -0.370 3.800 4.170 -0.000 0.000 0.248 265 I C 2.370 178.552 176.117 0.108 0.000 1.107 265 I CA 2.247 63.605 61.300 0.097 0.000 1.373 265 I CB -1.804 36.273 38.000 0.127 0.000 1.055 265 I HN 0.362 nan 8.210 nan 0.000 0.418 266 H N 1.638 120.713 119.070 0.009 0.000 2.352 266 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 266 H C 2.218 177.505 175.328 -0.067 0.000 1.097 266 H CA 1.624 57.664 56.048 -0.013 0.000 1.311 266 H CB -0.401 29.360 29.762 -0.001 0.000 1.377 266 H HN 0.046 nan 8.280 nan 0.000 0.504 267 V N 0.041 119.839 119.914 -0.193 0.000 2.282 267 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 267 V C 1.856 177.650 176.094 -0.499 0.000 1.057 267 V CA 2.196 64.239 62.300 -0.428 0.000 1.032 267 V CB -0.768 30.739 31.823 -0.527 0.000 0.645 267 V HN 0.494 nan 8.190 nan 0.000 0.447 268 Y N -0.535 119.636 120.300 -0.214 0.000 2.546 268 Y HA 0.082 4.632 4.550 -0.000 0.000 0.287 268 Y C 2.464 178.306 175.900 -0.097 0.000 1.158 268 Y CA 0.422 58.428 58.100 -0.157 0.000 1.307 268 Y CB -0.198 38.152 38.460 -0.182 0.000 1.036 268 Y HN 0.115 nan 8.280 nan 0.000 0.532 269 R N -0.145 120.363 120.500 0.014 0.000 2.100 269 R HA -0.093 4.247 4.340 -0.000 0.000 0.220 269 R C 1.978 178.257 176.300 -0.035 0.000 1.091 269 R CA 1.038 57.151 56.100 0.022 0.000 0.986 269 R CB -0.044 30.302 30.300 0.077 0.000 0.888 269 R HN 0.387 nan 8.270 nan 0.000 0.444 270 E N 1.114 121.230 120.200 -0.139 0.000 2.046 270 E HA -0.132 4.217 4.350 -0.000 0.000 0.190 270 E C 2.042 178.568 176.600 -0.122 0.000 0.982 270 E CA 0.525 56.823 56.400 -0.170 0.000 0.800 270 E CB 0.117 29.612 29.700 -0.342 0.000 0.756 270 E HN 0.170 nan 8.360 nan 0.000 0.449 271 L N 1.389 122.525 121.223 -0.145 0.000 2.042 271 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 271 L C 2.469 179.321 176.870 -0.029 0.000 1.076 271 L CA 1.817 56.602 54.840 -0.091 0.000 0.749 271 L CB -0.527 41.467 42.059 -0.107 0.000 0.893 271 L HN 0.332 nan 8.230 nan 0.000 0.432 272 E N -0.806 119.388 120.200 -0.010 0.000 2.077 272 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 272 E C 2.008 178.610 176.600 0.002 0.000 0.989 272 E CA 1.176 57.583 56.400 0.012 0.000 0.800 272 E CB 0.169 29.885 29.700 0.026 0.000 0.746 272 E HN 0.534 nan 8.360 nan 0.000 0.452 273 Q N -0.344 119.452 119.800 -0.006 0.000 2.212 273 Q HA 0.025 4.365 4.340 -0.000 0.000 0.199 273 Q C 2.017 178.012 176.000 -0.009 0.000 0.950 273 Q CA 0.946 56.746 55.803 -0.004 0.000 0.863 273 Q CB -0.185 28.552 28.738 -0.001 0.000 0.944 273 Q HN 0.305 nan 8.270 nan 0.000 0.465 274 A N 1.329 124.138 122.820 -0.018 0.000 1.873 274 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 274 A C 2.165 179.744 177.584 -0.007 0.000 1.193 274 A CA 1.549 53.576 52.037 -0.017 0.000 0.629 274 A CB -0.817 18.168 19.000 -0.026 0.000 0.826 274 A HN 0.327 nan 8.150 nan 0.000 0.447 275 I N -1.051 119.518 120.570 -0.001 0.000 2.113 275 I HA -0.282 3.888 4.170 -0.000 0.000 0.238 275 I C 2.717 178.832 176.117 -0.004 0.000 1.070 275 I CA 1.635 62.937 61.300 0.003 0.000 1.332 275 I CB -0.467 37.539 38.000 0.009 0.000 1.044 275 I HN 0.264 nan 8.210 nan 0.000 0.402 276 R N 0.916 121.415 120.500 -0.003 0.000 2.159 276 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 276 R C 2.331 178.628 176.300 -0.005 0.000 1.131 276 R CA 1.247 57.345 56.100 -0.004 0.000 0.982 276 R CB -0.738 29.561 30.300 -0.001 0.000 0.868 276 R HN 0.516 nan 8.270 nan 0.000 0.453 277 G N 1.466 110.263 108.800 -0.005 0.000 2.462 277 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 277 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 277 G C 0.573 175.468 174.900 -0.008 0.000 1.121 277 G CA 0.566 45.663 45.100 -0.006 0.000 0.758 277 G HN 0.406 nan 8.290 nan 0.000 0.559 278 A N 0.606 123.419 122.820 -0.012 0.000 2.548 278 A HA 0.356 4.676 4.320 -0.000 0.000 0.247 278 A C -0.185 177.392 177.584 -0.013 0.000 1.067 278 A CA 0.122 52.148 52.037 -0.017 0.000 0.757 278 A CB 0.193 19.179 19.000 -0.024 0.000 0.996 278 A HN 0.210 nan 8.150 nan 0.000 0.504 279 D N 2.577 122.973 120.400 -0.007 0.000 2.471 279 D HA 0.502 5.142 4.640 -0.000 0.000 0.245 279 D C 0.837 177.145 176.300 0.014 0.000 1.116 279 D CA 0.227 54.231 54.000 0.006 0.000 0.853 279 D CB 1.663 42.473 40.800 0.017 0.000 1.123 279 D HN 0.427 nan 8.370 nan 0.000 0.540 280 A N 4.182 127.007 122.820 0.010 0.000 1.968 280 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 280 A C 1.903 179.521 177.584 0.057 0.000 1.169 280 A CA 0.997 53.044 52.037 0.018 0.000 0.638 280 A CB -0.090 18.910 19.000 -0.000 0.000 0.812 280 A HN 0.560 nan 8.150 nan 0.000 0.446 281 Q N -0.069 119.763 119.800 0.053 0.000 1.891 281 Q HA -0.222 4.118 4.340 -0.000 0.000 0.214 281 Q C 2.038 178.102 176.000 0.106 0.000 0.995 281 Q CA 1.610 57.455 55.803 0.070 0.000 0.866 281 Q CB -0.903 27.867 28.738 0.053 0.000 0.931 281 Q HN 0.779 nan 8.270 nan 0.000 0.422 282 E N 0.972 121.230 120.200 0.097 0.000 2.172 282 E HA -0.280 4.070 4.350 -0.000 0.000 0.213 282 E C 1.479 178.200 176.600 0.201 0.000 1.051 282 E CA 2.044 58.522 56.400 0.129 0.000 0.860 282 E CB -0.112 29.643 29.700 0.091 0.000 0.755 282 E HN 0.238 nan 8.360 nan 0.000 0.462 283 D N 0.363 120.867 120.400 0.174 0.000 2.137 283 D HA -0.170 4.470 4.640 -0.000 0.000 0.189 283 D C 2.219 178.761 176.300 0.403 0.000 0.998 283 D CA 1.446 55.605 54.000 0.265 0.000 0.839 283 D CB -0.561 40.320 40.800 0.136 0.000 0.962 283 D HN 0.238 nan 8.370 nan 0.000 0.446 284 L N 0.116 121.501 121.223 0.271 0.000 2.079 284 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 284 L C 2.611 179.642 176.870 0.267 0.000 1.081 284 L CA 1.162 56.154 54.840 0.253 0.000 0.752 284 L CB -0.218 41.923 42.059 0.137 0.000 0.896 284 L HN 0.038 nan 8.230 nan 0.000 0.433 285 R N -1.244 119.393 120.500 0.230 0.000 2.073 285 R HA -0.229 4.111 4.340 -0.000 0.000 0.234 285 R C 2.053 178.492 176.300 0.231 0.000 1.134 285 R CA 1.914 58.129 56.100 0.191 0.000 0.952 285 R CB -0.645 29.747 30.300 0.152 0.000 0.850 285 R HN 0.363 nan 8.270 nan 0.000 0.433 286 W N 1.206 122.588 121.300 0.137 0.000 2.302 286 W HA -0.304 4.356 4.660 -0.001 0.000 0.320 286 W C 1.933 178.520 176.519 0.112 0.000 1.241 286 W CA 1.718 59.132 57.345 0.116 0.000 1.264 286 W CB -0.696 28.849 29.460 0.140 0.000 1.154 286 W HN 0.029 nan 8.180 nan 0.000 0.483 287 F N 1.242 121.251 119.950 0.099 0.000 2.126 287 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 287 F C 2.748 178.397 175.800 -0.252 0.000 1.096 287 F CA 2.666 60.550 58.000 -0.193 0.000 1.255 287 F CB -0.824 38.182 39.000 0.009 0.000 0.997 287 F HN -0.118 nan 8.300 nan 0.000 0.479 288 R N -0.371 120.224 120.500 0.159 0.000 2.080 288 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 288 R C 2.319 178.556 176.300 -0.105 0.000 1.137 288 R CA 2.054 58.197 56.100 0.072 0.000 0.943 288 R CB -0.625 29.726 30.300 0.086 0.000 0.846 288 R HN 0.214 nan 8.270 nan 0.000 0.431 289 S N -0.986 114.615 115.700 -0.165 0.000 2.436 289 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 289 S C 1.603 175.978 174.600 -0.374 0.000 1.014 289 S CA 1.321 59.397 58.200 -0.207 0.000 0.950 289 S CB 0.225 63.343 63.200 -0.137 0.000 0.784 289 S HN 0.436 nan 8.310 nan 0.000 0.504 290 T N -0.375 113.777 114.554 -0.669 0.000 3.044 290 T HA 0.177 4.527 4.350 -0.000 0.000 0.255 290 T C 1.653 175.924 174.700 -0.714 0.000 1.073 290 T CA 0.722 62.308 62.100 -0.857 0.000 1.125 290 T CB 0.094 67.928 68.868 -1.722 0.000 0.908 290 T HN 0.298 nan 8.240 nan 0.000 0.480 291 S N -0.784 114.467 115.700 -0.749 0.000 2.679 291 S HA 0.465 4.934 4.470 -0.000 0.000 0.258 291 S C 0.695 175.082 174.600 -0.354 0.000 1.068 291 S CA 0.011 57.803 58.200 -0.680 0.000 1.115 291 S CB 0.352 62.778 63.200 -1.290 0.000 1.078 291 S HN 0.491 nan 8.310 nan 0.000 0.603 292 G N 1.282 109.943 108.800 -0.232 0.000 3.107 292 G HA2 0.490 4.450 3.960 -0.000 0.000 0.232 292 G HA3 0.490 4.450 3.960 -0.000 0.000 0.232 292 G C -2.253 172.615 174.900 -0.052 0.000 1.339 292 G CA -1.078 43.989 45.100 -0.054 0.000 1.033 292 G HN -0.012 nan 8.290 nan 0.000 0.567 293 P HA -0.080 nan 4.420 nan 0.000 0.219 293 P C 1.905 179.210 177.300 0.007 0.000 1.144 293 P CA 1.651 64.763 63.100 0.021 0.000 0.806 293 P CB 0.021 31.753 31.700 0.053 0.000 0.771 294 G N -0.146 108.644 108.800 -0.017 0.000 2.448 294 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 294 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 294 G C 0.691 175.560 174.900 -0.051 0.000 1.127 294 G CA 0.351 45.435 45.100 -0.026 0.000 0.766 294 G HN 0.332 nan 8.290 nan 0.000 0.552 295 M N 0.779 120.325 119.600 -0.089 0.000 2.233 295 M HA 0.476 4.955 4.480 -0.000 0.000 0.350 295 M C -2.618 173.629 176.300 -0.089 0.000 1.176 295 M CA -1.825 53.409 55.300 -0.110 0.000 1.150 295 M CB 0.403 32.907 32.600 -0.160 0.000 1.530 295 M HN -0.272 nan 8.290 nan 0.000 0.459 296 P HA 0.174 nan 4.420 nan 0.000 0.267 296 P C -1.038 176.169 177.300 -0.155 0.000 1.200 296 P CA -0.049 63.003 63.100 -0.080 0.000 0.772 296 P CB 0.423 32.083 31.700 -0.066 0.000 0.855 297 M N 2.582 122.049 119.600 -0.223 0.000 2.267 297 M HA 0.327 4.807 4.480 -0.000 0.000 0.289 297 M C -1.421 174.531 176.300 -0.580 0.000 1.043 297 M CA -0.842 54.166 55.300 -0.487 0.000 0.928 297 M CB 1.068 33.186 32.600 -0.803 0.000 1.613 297 M HN 0.032 nan 8.290 nan 0.000 0.450 298 N N 4.404 122.846 118.700 -0.430 0.000 2.402 298 N HA 0.179 4.919 4.740 -0.000 0.000 0.252 298 N C -1.486 173.836 175.510 -0.313 0.000 1.118 298 N CA 0.223 53.109 53.050 -0.273 0.000 0.945 298 N CB 0.176 38.578 38.487 -0.142 0.000 1.147 298 N HN 0.643 nan 8.380 nan 0.000 0.495 299 W N 2.663 123.964 121.300 0.002 0.000 2.202 299 W HA 0.275 4.935 4.660 -0.000 0.000 0.332 299 W C -1.277 175.251 176.519 0.015 0.000 1.263 299 W CA -1.462 55.887 57.345 0.007 0.000 1.223 299 W CB -0.254 29.211 29.460 0.009 0.000 1.128 299 W HN 0.382 nan 8.180 nan 0.000 0.573 300 P HA -0.141 nan 4.420 nan 0.000 0.263 300 P C -0.878 176.524 177.300 0.169 0.000 1.168 300 P CA 0.422 63.630 63.100 0.179 0.000 0.759 300 P CB 0.398 32.202 31.700 0.174 0.000 0.782 301 Q N 1.981 121.861 119.800 0.133 0.000 2.379 301 Q HA 0.401 4.741 4.340 -0.000 0.000 0.278 301 Q C -1.284 174.815 176.000 0.165 0.000 1.068 301 Q CA -0.966 54.922 55.803 0.142 0.000 0.816 301 Q CB 1.282 30.085 28.738 0.109 0.000 1.387 301 Q HN 0.374 nan 8.270 nan 0.000 0.413 302 F N 2.545 122.521 119.950 0.044 0.000 2.578 302 F HA 0.102 4.628 4.527 -0.000 0.000 0.381 302 F C -0.418 175.407 175.800 0.043 0.000 1.069 302 F CA 0.585 58.609 58.000 0.040 0.000 1.231 302 F CB 0.531 39.551 39.000 0.034 0.000 1.086 302 F HN 0.465 nan 8.300 nan 0.000 0.564 303 E N 5.915 125.778 120.200 -0.563 0.000 2.155 303 E HA 0.140 4.489 4.350 -0.000 0.000 0.264 303 E C -0.475 175.749 176.600 -0.627 0.000 0.886 303 E CA -0.893 55.230 56.400 -0.462 0.000 0.752 303 E CB 1.351 30.948 29.700 -0.171 0.000 1.133 303 E HN 0.581 nan 8.360 nan 0.000 0.414 304 E N 1.278 121.171 120.200 -0.511 0.000 2.397 304 E HA 0.063 4.412 4.350 -0.000 0.000 0.254 304 E C -0.442 176.149 176.600 -0.015 0.000 1.231 304 E CA -0.255 55.981 56.400 -0.274 0.000 0.954 304 E CB 0.599 30.214 29.700 -0.142 0.000 1.024 304 E HN 0.399 nan 8.360 nan 0.000 0.481 305 W N 2.358 123.586 121.300 -0.119 0.000 2.190 305 W HA 0.047 4.707 4.660 0.000 0.000 0.330 305 W C 1.300 177.783 176.519 -0.061 0.000 1.299 305 W CA -0.455 56.847 57.345 -0.072 0.000 1.215 305 W CB 0.091 29.528 29.460 -0.039 0.000 1.147 305 W HN 0.485 nan 8.180 nan 0.000 0.563 306 N N 4.144 122.568 118.700 -0.460 0.000 2.007 306 N HA -0.217 4.523 4.740 -0.000 0.000 0.197 306 N C -0.848 174.458 175.510 -0.340 0.000 1.050 306 N CA 1.847 54.668 53.050 -0.381 0.000 0.856 306 N CB -1.683 36.565 38.487 -0.398 0.000 1.050 306 N HN 0.361 nan 8.380 nan 0.000 0.423 307 P HA 0.176 nan 4.420 nan 0.000 0.227 307 P C -0.085 176.745 177.300 -0.783 0.000 1.161 307 P CA 1.337 63.776 63.100 -1.100 0.000 0.788 307 P CB 0.108 31.224 31.700 -0.973 0.000 0.822 308 D N 0.000 120.143 120.400 -0.428 0.000 6.856 308 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 308 D CA 0.000 53.835 54.000 -0.276 0.000 0.868 308 D CB 0.000 40.668 40.800 -0.220 0.000 0.688 308 D HN 0.000 nan 8.370 nan 0.000 0.683