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 2p2s_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIRFAAIGL AHNHIYDXCQ QLIDAGAELA GVFESDSDNR AKFTSLFPSV DATA SEQUENCE PFAASAEQLI TDASIDLIAC AVIPCDRAEL ALRTLDAGKD FFTAKPPLTT DATA SEQUENCE LEQLDAVQRR VAETGRKFAV YFNERINVDS ALFAGELVQR GEIGRVIQTX DATA SEQUENCE GVGPHRERGA RPDWFYQKRQ YGGILCDIGI HQIEQFLYFT GNTNARVVTS DATA SEQUENCE QTANYHHPHH PEFEDFGDAX LLGDNGATGY FRCDWFTPDG LSVWGDGRLT DATA SEQUENCE ILGTEGYIEI RKYVDLTRGE SNVVYLVNGK GEQRFTPAGS VERAFFPDFL DATA SEQUENCE RDCRERTENA XSQSHIFKAT ELSILAQQAA NKIA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.014 0.000 0.988 2 K CA 0.000 nan 56.287 nan 0.000 0.838 2 K CB 0.000 nan 32.500 nan 0.000 1.064 3 K N 0.794 121.191 120.400 -0.006 0.000 2.440 3 K HA 0.252 4.572 4.320 -0.001 0.000 0.270 3 K C 0.212 176.813 176.600 0.001 0.000 0.980 3 K CA -0.437 55.850 56.287 -0.000 0.000 0.953 3 K CB 0.166 32.675 32.500 0.016 0.000 0.925 3 K HN 0.455 nan 8.250 nan 0.000 0.497 4 I N 3.521 124.089 120.570 -0.002 0.000 2.533 4 I HA 0.030 4.199 4.170 -0.001 0.000 0.284 4 I C 0.705 176.874 176.117 0.086 0.000 1.109 4 I CA 0.462 61.767 61.300 0.009 0.000 1.412 4 I CB 0.345 38.318 38.000 -0.045 0.000 1.396 4 I HN 0.438 nan 8.210 nan 0.000 0.543 5 R N 6.502 127.054 120.500 0.086 0.000 2.407 5 R HA 0.602 4.942 4.340 -0.001 0.000 0.303 5 R C -0.731 175.679 176.300 0.183 0.000 0.981 5 R CA -0.473 55.691 56.100 0.105 0.000 0.905 5 R CB 1.674 31.991 30.300 0.029 0.000 1.099 5 R HN 0.504 nan 8.270 nan 0.000 0.459 6 F N -0.168 119.774 119.950 -0.013 0.000 2.629 6 F HA 0.879 5.405 4.527 -0.001 0.000 0.316 6 F C -1.388 174.405 175.800 -0.012 0.000 1.081 6 F CA -1.342 56.658 58.000 -0.001 0.000 0.954 6 F CB 1.484 40.493 39.000 0.015 0.000 1.337 6 F HN 0.506 nan 8.300 nan 0.000 0.474 7 A N 1.224 124.057 122.820 0.023 0.000 2.413 7 A HA 0.917 5.236 4.320 -0.001 0.000 0.307 7 A C -1.260 176.342 177.584 0.030 0.000 1.087 7 A CA -0.599 51.369 52.037 -0.115 0.000 0.750 7 A CB 1.152 20.118 19.000 -0.058 0.000 1.296 7 A HN 1.666 nan 8.150 nan 0.000 0.423 8 A N 1.459 124.236 122.820 -0.070 0.000 2.274 8 A HA 0.711 5.030 4.320 -0.001 0.000 0.309 8 A C -0.599 176.938 177.584 -0.078 0.000 1.226 8 A CA -0.252 51.764 52.037 -0.034 0.000 0.853 8 A CB -0.056 18.904 19.000 -0.066 0.000 1.146 8 A HN 0.704 nan 8.150 nan 0.000 0.518 9 I N 2.274 122.842 120.570 -0.005 0.000 2.439 9 I HA 0.580 4.749 4.170 -0.001 0.000 0.285 9 I C 0.458 176.599 176.117 0.039 0.000 1.021 9 I CA -0.102 61.239 61.300 0.069 0.000 1.091 9 I CB 1.710 39.791 38.000 0.135 0.000 1.242 9 I HN 1.064 nan 8.210 nan 0.000 0.439 10 G N 6.009 114.819 108.800 0.016 0.000 3.322 10 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.686 10 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.686 10 G C -0.720 174.146 174.900 -0.056 0.000 1.015 10 G CA -0.913 44.181 45.100 -0.010 0.000 0.826 10 G HN 0.613 nan 8.290 nan 0.000 0.538 11 L N 1.635 122.835 121.223 -0.038 0.000 3.209 11 L HA 0.442 4.782 4.340 -0.001 0.000 0.279 11 L C 1.986 178.901 176.870 0.075 0.000 1.301 11 L CA 0.186 55.007 54.840 -0.032 0.000 1.004 11 L CB 0.343 42.415 42.059 0.022 0.000 1.402 11 L HN 0.823 nan 8.230 nan 0.000 0.577 12 A N -1.143 121.742 122.820 0.108 0.000 2.067 12 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 12 A C 0.807 178.641 177.584 0.416 0.000 1.156 12 A CA 0.940 53.134 52.037 0.261 0.000 0.683 12 A CB -0.099 18.988 19.000 0.146 0.000 0.808 12 A HN 0.440 nan 8.150 nan 0.000 0.455 13 H N -0.973 118.209 119.070 0.187 0.000 2.717 13 H HA 0.273 4.829 4.556 -0.001 0.000 0.366 13 H C -0.125 175.251 175.328 0.080 0.000 1.132 13 H CA -0.729 55.416 56.048 0.162 0.000 1.180 13 H CB 1.258 31.116 29.762 0.160 0.000 1.678 13 H HN 0.093 nan 8.280 nan 0.000 0.537 14 N N 1.669 120.294 118.700 -0.125 0.000 2.430 14 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 14 N C 1.262 176.996 175.510 0.373 0.000 1.032 14 N CA 0.738 53.903 53.050 0.192 0.000 0.893 14 N CB -0.252 38.267 38.487 0.052 0.000 0.957 14 N HN 0.696 nan 8.380 nan 0.000 0.442 15 H N -0.312 119.062 119.070 0.508 0.000 2.457 15 H HA -0.097 4.458 4.556 -0.001 0.000 0.297 15 H C 1.877 177.292 175.328 0.144 0.000 1.092 15 H CA 0.457 56.738 56.048 0.388 0.000 1.309 15 H CB 0.118 30.121 29.762 0.401 0.000 1.382 15 H HN 0.091 nan 8.280 nan 0.000 0.535 16 I N 0.650 121.300 120.570 0.133 0.000 2.264 16 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 16 I C 1.322 177.427 176.117 -0.019 0.000 1.111 16 I CA 1.410 62.672 61.300 -0.063 0.000 1.382 16 I CB -0.346 37.537 38.000 -0.194 0.000 1.060 16 I HN 0.177 nan 8.210 nan 0.000 0.418 17 Y N 0.441 120.896 120.300 0.258 0.000 2.263 17 Y HA -0.083 4.466 4.550 -0.001 0.000 0.292 17 Y C 1.583 177.619 175.900 0.226 0.000 1.130 17 Y CA 0.445 58.726 58.100 0.301 0.000 1.179 17 Y CB -0.975 37.619 38.460 0.224 0.000 0.998 17 Y HN 0.127 nan 8.280 nan 0.000 0.532 21 Q N 1.633 121.527 119.800 0.157 0.000 2.119 21 Q HA -0.091 4.248 4.340 -0.001 0.000 0.201 21 Q C 1.878 177.838 176.000 -0.065 0.000 0.972 21 Q CA 1.999 57.891 55.803 0.148 0.000 0.847 21 Q CB -0.206 28.633 28.738 0.169 0.000 0.903 21 Q HN 0.739 nan 8.270 nan 0.000 0.433 22 Q N -0.677 118.952 119.800 -0.285 0.000 2.123 22 Q HA -0.059 4.280 4.340 -0.001 0.000 0.199 22 Q C 2.074 177.725 176.000 -0.582 0.000 0.966 22 Q CA 1.199 56.619 55.803 -0.637 0.000 0.845 22 Q CB -0.016 27.893 28.738 -1.381 0.000 0.907 22 Q HN 0.366 nan 8.270 nan 0.000 0.439 23 L N 0.167 121.141 121.223 -0.415 0.000 2.046 23 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 23 L C 2.240 179.058 176.870 -0.087 0.000 1.077 23 L CA 1.058 55.752 54.840 -0.245 0.000 0.747 23 L CB -0.350 41.346 42.059 -0.604 0.000 0.896 23 L HN 0.243 nan 8.230 nan 0.000 0.432 24 I N -0.195 120.391 120.570 0.027 0.000 2.179 24 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 24 I C 2.044 178.183 176.117 0.037 0.000 1.088 24 I CA 1.262 62.628 61.300 0.109 0.000 1.357 24 I CB -0.402 37.689 38.000 0.151 0.000 1.051 24 I HN 0.262 nan 8.210 nan 0.000 0.409 25 D N 1.018 121.412 120.400 -0.009 0.000 2.178 25 D HA -0.128 4.512 4.640 -0.001 0.000 0.201 25 D C 2.058 178.350 176.300 -0.012 0.000 0.980 25 D CA 1.397 55.387 54.000 -0.016 0.000 0.842 25 D CB -0.118 40.655 40.800 -0.044 0.000 0.948 25 D HN 0.365 nan 8.370 nan 0.000 0.472 26 A N -0.585 122.222 122.820 -0.021 0.000 2.208 26 A HA 0.413 4.732 4.320 -0.001 0.000 0.209 26 A C 1.702 179.289 177.584 0.006 0.000 1.161 26 A CA 1.125 53.168 52.037 0.009 0.000 0.782 26 A CB 0.014 19.047 19.000 0.055 0.000 0.816 26 A HN 0.265 nan 8.150 nan 0.000 0.477 27 G N -2.559 106.248 108.800 0.012 0.000 2.159 27 G HA2 0.212 4.171 3.960 -0.001 0.000 0.170 27 G HA3 0.212 4.171 3.960 -0.001 0.000 0.170 27 G C 0.309 175.229 174.900 0.034 0.000 1.007 27 G CA 0.080 45.190 45.100 0.018 0.000 0.672 27 G HN 1.375 nan 8.290 nan 0.000 0.507 28 A N -0.201 122.654 122.820 0.058 0.000 2.271 28 A HA 0.776 5.095 4.320 -0.001 0.000 0.288 28 A C 0.242 177.959 177.584 0.220 0.000 1.094 28 A CA 0.291 52.407 52.037 0.133 0.000 0.828 28 A CB 0.810 19.873 19.000 0.105 0.000 1.091 28 A HN 0.608 nan 8.150 nan 0.000 0.493 29 E N 0.664 120.999 120.200 0.226 0.000 2.145 29 E HA 0.422 4.771 4.350 -0.001 0.000 0.270 29 E C -1.471 175.069 176.600 -0.099 0.000 0.906 29 E CA -0.725 55.730 56.400 0.091 0.000 0.761 29 E CB 1.050 30.769 29.700 0.032 0.000 1.116 29 E HN 0.523 nan 8.360 nan 0.000 0.408 30 L N 4.873 125.903 121.223 -0.321 0.000 2.325 30 L HA 0.355 4.695 4.340 -0.001 0.000 0.284 30 L C 0.274 176.887 176.870 -0.428 0.000 1.089 30 L CA 0.592 54.939 54.840 -0.820 0.000 0.836 30 L CB 0.843 42.485 42.059 -0.696 0.000 1.184 30 L HN 0.723 nan 8.230 nan 0.000 0.444 31 A N 3.678 126.254 122.820 -0.406 0.000 2.197 31 A HA 0.717 5.037 4.320 -0.001 0.000 0.210 31 A C 0.823 178.308 177.584 -0.165 0.000 1.180 31 A CA 0.636 52.551 52.037 -0.204 0.000 0.846 31 A CB -0.128 18.788 19.000 -0.141 0.000 0.884 31 A HN 0.893 nan 8.150 nan 0.000 0.487 32 G N -2.031 106.639 108.800 -0.217 0.000 2.466 32 G HA2 0.494 4.453 3.960 -0.001 0.000 0.291 32 G HA3 0.494 4.453 3.960 -0.001 0.000 0.291 32 G C -1.845 172.895 174.900 -0.267 0.000 1.460 32 G CA 0.252 45.241 45.100 -0.184 0.000 0.791 32 G HN 0.982 nan 8.290 nan 0.000 0.505 33 V N -0.224 119.473 119.914 -0.362 0.000 3.012 33 V HA 0.866 4.986 4.120 -0.001 0.000 0.307 33 V C -2.027 173.874 176.094 -0.320 0.000 1.166 33 V CA -0.964 61.001 62.300 -0.558 0.000 0.974 33 V CB 1.984 33.003 31.823 -1.339 0.000 1.040 33 V HN 1.256 nan 8.190 nan 0.000 0.428 34 F N 4.839 124.610 119.950 -0.299 0.000 2.547 34 F HA 0.880 5.407 4.527 -0.001 0.000 0.316 34 F C -0.754 175.018 175.800 -0.046 0.000 1.121 34 F CA -0.223 57.721 58.000 -0.092 0.000 0.911 34 F CB 1.898 40.872 39.000 -0.043 0.000 1.179 34 F HN 0.636 nan 8.300 nan 0.000 0.443 35 E N 2.289 121.948 120.200 -0.901 0.000 2.278 35 E HA 0.289 4.638 4.350 -0.001 0.000 0.272 35 E C -0.376 175.682 176.600 -0.903 0.000 0.890 35 E CA -0.212 55.788 56.400 -0.667 0.000 0.770 35 E CB 1.817 31.407 29.700 -0.183 0.000 1.212 35 E HN 0.478 nan 8.360 nan 0.000 0.415 36 S N 2.476 117.785 115.700 -0.651 0.000 2.428 36 S HA -0.054 4.416 4.470 -0.001 0.000 0.230 36 S C 0.731 175.238 174.600 -0.154 0.000 1.014 36 S CA 0.533 58.545 58.200 -0.313 0.000 0.957 36 S CB -0.105 63.110 63.200 0.025 0.000 0.784 36 S HN 0.502 nan 8.310 nan 0.000 0.499 37 D N 2.532 122.855 120.400 -0.129 0.000 2.336 37 D HA 0.256 4.895 4.640 -0.001 0.000 0.249 37 D C 1.236 177.475 176.300 -0.102 0.000 1.213 37 D CA 0.228 54.187 54.000 -0.068 0.000 0.870 37 D CB 1.307 42.095 40.800 -0.021 0.000 1.076 37 D HN 0.276 nan 8.370 nan 0.000 0.483 38 S N 2.474 118.119 115.700 -0.092 0.000 2.469 38 S HA -0.193 4.277 4.470 -0.001 0.000 0.238 38 S C 1.236 175.771 174.600 -0.109 0.000 0.998 38 S CA 0.573 58.702 58.200 -0.118 0.000 0.957 38 S CB 0.115 63.267 63.200 -0.081 0.000 0.764 38 S HN 0.425 nan 8.310 nan 0.000 0.514 39 D N 1.376 121.736 120.400 -0.067 0.000 2.340 39 D HA 0.164 4.804 4.640 -0.001 0.000 0.217 39 D C 0.350 176.632 176.300 -0.029 0.000 1.081 39 D CA -0.043 53.929 54.000 -0.047 0.000 0.842 39 D CB -0.353 40.432 40.800 -0.024 0.000 0.934 39 D HN 0.376 nan 8.370 nan 0.000 0.511 40 N N 0.072 118.754 118.700 -0.030 0.000 2.535 40 N HA 0.175 4.914 4.740 -0.001 0.000 0.294 40 N C 0.502 176.054 175.510 0.069 0.000 1.408 40 N CA -0.020 53.048 53.050 0.030 0.000 0.927 40 N CB 0.041 38.562 38.487 0.057 0.000 1.276 40 N HN -0.015 nan 8.380 nan 0.000 0.505 41 R N -1.045 119.456 120.500 0.001 0.000 2.335 41 R HA 0.320 4.659 4.340 -0.001 0.000 0.210 41 R C 1.584 177.989 176.300 0.176 0.000 0.892 41 R CA 0.505 56.627 56.100 0.036 0.000 1.048 41 R CB 0.363 30.407 30.300 -0.426 0.000 1.067 41 R HN 0.163 nan 8.270 nan 0.000 0.524 42 A N 2.054 124.929 122.820 0.092 0.000 1.877 42 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 42 A C 2.065 179.703 177.584 0.090 0.000 1.186 42 A CA 1.434 53.513 52.037 0.070 0.000 0.620 42 A CB -0.259 18.752 19.000 0.018 0.000 0.822 42 A HN 0.158 nan 8.150 nan 0.000 0.443 43 K N -1.663 118.787 120.400 0.083 0.000 2.026 43 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 43 K C 1.813 178.435 176.600 0.035 0.000 1.048 43 K CA 1.658 57.918 56.287 -0.044 0.000 0.929 43 K CB -0.330 32.051 32.500 -0.198 0.000 0.713 43 K HN 0.387 nan 8.250 nan 0.000 0.439 44 F N 1.566 121.657 119.950 0.234 0.000 2.134 44 F HA -0.209 4.318 4.527 -0.001 0.000 0.299 44 F C 2.145 178.131 175.800 0.310 0.000 1.097 44 F CA 1.897 60.163 58.000 0.443 0.000 1.264 44 F CB -0.437 38.902 39.000 0.564 0.000 1.001 44 F HN 0.032 nan 8.300 nan 0.000 0.479 45 T N -0.420 114.427 114.554 0.489 0.000 2.699 45 T HA -0.247 4.102 4.350 -0.001 0.000 0.268 45 T C 2.251 176.999 174.700 0.080 0.000 1.036 45 T CA 1.828 64.117 62.100 0.316 0.000 1.147 45 T CB -0.687 68.339 68.868 0.264 0.000 0.862 45 T HN 0.485 nan 8.240 nan 0.000 0.446 46 S N 1.544 117.238 115.700 -0.009 0.000 2.368 46 S HA 0.020 4.489 4.470 -0.001 0.000 0.224 46 S C 2.073 176.528 174.600 -0.241 0.000 1.029 46 S CA 0.846 58.981 58.200 -0.108 0.000 0.988 46 S CB -0.686 62.441 63.200 -0.121 0.000 0.838 46 S HN 0.459 nan 8.310 nan 0.000 0.462 47 L N -1.129 119.838 121.223 -0.427 0.000 2.209 47 L HA 0.272 4.611 4.340 -0.001 0.000 0.207 47 L C 0.205 176.455 176.870 -1.033 0.000 1.094 47 L CA 0.688 55.019 54.840 -0.848 0.000 0.790 47 L CB -0.130 41.176 42.059 -1.255 0.000 0.932 47 L HN 0.275 nan 8.230 nan 0.000 0.447 48 F N -0.695 119.095 119.950 -0.267 0.000 2.564 48 F HA 0.313 4.839 4.527 -0.001 0.000 0.329 48 F C -1.647 174.110 175.800 -0.071 0.000 1.458 48 F CA -2.145 55.707 58.000 -0.246 0.000 1.117 48 F CB -0.037 38.637 39.000 -0.543 0.000 1.383 48 F HN -0.172 nan 8.300 nan 0.000 0.571 49 P HA -0.159 nan 4.420 nan 0.000 0.219 49 P C 1.299 178.675 177.300 0.125 0.000 1.146 49 P CA 1.415 64.574 63.100 0.098 0.000 0.808 49 P CB 0.193 31.917 31.700 0.040 0.000 0.779 50 S N -1.827 113.937 115.700 0.107 0.000 2.575 50 S HA 0.125 4.594 4.470 -0.001 0.000 0.215 50 S C 0.673 175.328 174.600 0.092 0.000 0.966 50 S CA -0.383 57.869 58.200 0.087 0.000 0.911 50 S CB -0.705 62.530 63.200 0.059 0.000 0.780 50 S HN -0.134 nan 8.310 nan 0.000 0.514 51 V N 4.842 124.834 119.914 0.130 0.000 2.383 51 V HA 0.419 4.538 4.120 -0.001 0.000 0.275 51 V C -2.117 174.019 176.094 0.070 0.000 1.036 51 V CA -1.975 60.377 62.300 0.087 0.000 0.889 51 V CB 0.990 32.893 31.823 0.134 0.000 0.985 51 V HN 0.325 nan 8.190 nan 0.000 0.459 52 P HA 0.299 nan 4.420 nan 0.000 0.279 52 P C -0.892 176.392 177.300 -0.027 0.000 1.239 52 P CA -0.365 62.775 63.100 0.066 0.000 0.789 52 P CB 0.596 32.328 31.700 0.055 0.000 0.933 53 F N 1.244 121.213 119.950 0.031 0.000 2.424 53 F HA 0.395 4.921 4.527 -0.001 0.000 0.356 53 F C 1.310 177.142 175.800 0.054 0.000 1.110 53 F CA -0.060 57.945 58.000 0.008 0.000 1.161 53 F CB 0.594 39.584 39.000 -0.017 0.000 1.115 53 F HN 0.333 nan 8.300 nan 0.000 0.507 54 A N 2.639 125.589 122.820 0.216 0.000 2.332 54 A HA 0.554 4.873 4.320 -0.001 0.000 0.258 54 A C 1.190 178.958 177.584 0.308 0.000 1.087 54 A CA 0.116 52.278 52.037 0.209 0.000 0.802 54 A CB 0.257 19.344 19.000 0.146 0.000 1.042 54 A HN 0.957 nan 8.150 nan 0.000 0.489 55 A N 0.712 123.644 122.820 0.187 0.000 2.015 55 A HA 0.328 4.647 4.320 -0.001 0.000 0.219 55 A C 1.165 178.851 177.584 0.171 0.000 1.163 55 A CA 1.685 53.827 52.037 0.175 0.000 0.646 55 A CB -0.591 18.459 19.000 0.084 0.000 0.806 55 A HN 1.939 nan 8.150 nan 0.000 0.448 56 S N -4.413 111.258 115.700 -0.047 0.000 2.588 56 S HA 0.635 5.105 4.470 -0.001 0.000 0.269 56 S C 0.588 174.655 174.600 -0.889 0.000 1.157 56 S CA -0.052 57.818 58.200 -0.549 0.000 0.824 56 S CB 1.155 64.183 63.200 -0.288 0.000 1.126 56 S HN 0.977 nan 8.310 nan 0.000 0.464 57 A N 0.724 122.733 122.820 -1.352 0.000 1.933 57 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 57 A C 1.911 179.310 177.584 -0.308 0.000 1.175 57 A CA 2.129 53.750 52.037 -0.693 0.000 0.628 57 A CB -1.209 17.505 19.000 -0.477 0.000 0.814 57 A HN 0.991 nan 8.150 nan 0.000 0.444 58 E N 0.016 120.054 120.200 -0.270 0.000 2.118 58 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 58 E C 2.106 178.645 176.600 -0.101 0.000 0.992 58 E CA 1.724 58.038 56.400 -0.142 0.000 0.804 58 E CB -0.324 29.305 29.700 -0.118 0.000 0.741 58 E HN 0.729 nan 8.360 nan 0.000 0.458 59 Q N -0.221 119.512 119.800 -0.113 0.000 2.096 59 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 59 Q C 2.120 178.094 176.000 -0.044 0.000 0.982 59 Q CA 1.673 57.438 55.803 -0.062 0.000 0.850 59 Q CB -0.093 28.618 28.738 -0.045 0.000 0.901 59 Q HN 0.410 nan 8.270 nan 0.000 0.422 60 L N -0.049 121.143 121.223 -0.052 0.000 2.095 60 L HA -0.117 4.223 4.340 -0.001 0.000 0.204 60 L C 2.402 179.266 176.870 -0.009 0.000 1.080 60 L CA 0.574 55.400 54.840 -0.025 0.000 0.759 60 L CB -0.258 41.791 42.059 -0.017 0.000 0.914 60 L HN 0.254 nan 8.230 nan 0.000 0.439 61 I N 0.037 120.596 120.570 -0.018 0.000 2.286 61 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 61 I C 2.316 178.435 176.117 0.004 0.000 1.115 61 I CA 1.903 63.206 61.300 0.005 0.000 1.392 61 I CB -0.341 37.654 38.000 -0.008 0.000 1.065 61 I HN 0.399 nan 8.210 nan 0.000 0.418 62 T N -3.095 111.452 114.554 -0.012 0.000 3.144 62 T HA 0.030 4.379 4.350 -0.001 0.000 0.249 62 T C 0.593 175.290 174.700 -0.005 0.000 1.089 62 T CA -0.382 61.713 62.100 -0.008 0.000 0.989 62 T CB -0.357 68.501 68.868 -0.016 0.000 0.992 62 T HN 0.052 nan 8.240 nan 0.000 0.540 63 D N 1.504 121.902 120.400 -0.003 0.000 2.339 63 D HA 0.396 5.036 4.640 -0.001 0.000 0.256 63 D C 1.269 177.571 176.300 0.004 0.000 1.214 63 D CA -0.052 53.947 54.000 -0.002 0.000 0.877 63 D CB 1.364 42.161 40.800 -0.005 0.000 1.111 63 D HN 0.245 nan 8.370 nan 0.000 0.478 64 A N 3.109 125.931 122.820 0.002 0.000 2.121 64 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 64 A C 1.951 179.538 177.584 0.005 0.000 1.154 64 A CA 1.499 53.538 52.037 0.004 0.000 0.679 64 A CB -0.283 18.719 19.000 0.002 0.000 0.795 64 A HN 0.578 nan 8.150 nan 0.000 0.458 65 S N -1.012 114.690 115.700 0.003 0.000 2.593 65 S HA 0.294 4.764 4.470 -0.001 0.000 0.217 65 S C 0.445 175.049 174.600 0.006 0.000 0.966 65 S CA -0.237 57.964 58.200 0.002 0.000 0.914 65 S CB -0.421 62.777 63.200 -0.003 0.000 0.776 65 S HN 0.381 nan 8.310 nan 0.000 0.523 66 I N 1.955 122.532 120.570 0.012 0.000 2.392 66 I HA 0.351 4.520 4.170 -0.001 0.000 0.295 66 I C 0.102 176.243 176.117 0.040 0.000 0.985 66 I CA -0.606 60.709 61.300 0.026 0.000 1.221 66 I CB 1.710 39.724 38.000 0.022 0.000 1.366 66 I HN 0.058 nan 8.210 nan 0.000 0.467 67 D N 4.495 124.928 120.400 0.056 0.000 2.423 67 D HA 0.185 4.824 4.640 -0.001 0.000 0.212 67 D C -0.188 176.155 176.300 0.072 0.000 1.060 67 D CA 0.553 54.581 54.000 0.046 0.000 0.872 67 D CB 1.409 42.220 40.800 0.018 0.000 1.012 67 D HN 0.160 nan 8.370 nan 0.000 0.503 68 L N 1.038 122.334 121.223 0.122 0.000 2.482 68 L HA 0.371 4.711 4.340 -0.001 0.000 0.263 68 L C -2.005 174.994 176.870 0.216 0.000 0.957 68 L CA -0.654 54.283 54.840 0.161 0.000 0.836 68 L CB 2.529 44.666 42.059 0.131 0.000 1.324 68 L HN -0.300 nan 8.230 nan 0.000 0.406 69 I N 4.035 124.733 120.570 0.213 0.000 2.378 69 I HA 0.631 4.800 4.170 -0.001 0.000 0.291 69 I C 0.182 176.350 176.117 0.086 0.000 0.992 69 I CA -0.592 60.821 61.300 0.189 0.000 1.154 69 I CB 1.425 39.570 38.000 0.243 0.000 1.315 69 I HN 0.817 nan 8.210 nan 0.000 0.448 70 A N 5.872 128.766 122.820 0.124 0.000 2.260 70 A HA 0.509 4.829 4.320 -0.001 0.000 0.308 70 A C -0.279 177.234 177.584 -0.118 0.000 1.254 70 A CA -0.425 51.614 52.037 0.004 0.000 0.874 70 A CB 0.792 19.901 19.000 0.181 0.000 1.153 70 A HN 0.840 nan 8.150 nan 0.000 0.527 71 C N 2.745 121.846 119.300 -0.331 0.000 2.417 71 C HA 0.839 5.298 4.460 -0.001 0.000 0.324 71 C C 0.487 175.362 174.990 -0.191 0.000 1.240 71 C CA 0.375 59.258 59.018 -0.225 0.000 1.632 71 C CB 0.626 28.191 27.740 -0.291 0.000 2.241 71 C HN 1.433 nan 8.230 nan 0.000 0.499 72 A N 5.635 128.400 122.820 -0.091 0.000 3.292 72 A HA 0.499 4.818 4.320 -0.001 0.000 0.231 72 A C -0.026 177.532 177.584 -0.044 0.000 0.952 72 A CA 0.266 52.266 52.037 -0.062 0.000 1.044 72 A CB -0.539 18.448 19.000 -0.022 0.000 1.236 72 A HN 1.855 nan 8.150 nan 0.000 0.525 73 V N -1.485 118.403 119.914 -0.044 0.000 3.697 73 V HA 0.507 4.626 4.120 -0.001 0.000 0.285 73 V C 0.813 176.767 176.094 -0.233 0.000 1.041 73 V CA -0.680 61.573 62.300 -0.079 0.000 1.045 73 V CB 0.068 31.882 31.823 -0.016 0.000 1.227 73 V HN 0.391 nan 8.190 nan 0.000 0.448 74 I N 1.633 121.983 120.570 -0.366 0.000 2.710 74 I HA 0.117 4.286 4.170 -0.001 0.000 0.286 74 I C -1.328 174.523 176.117 -0.443 0.000 1.181 74 I CA -0.992 59.871 61.300 -0.727 0.000 1.430 74 I CB 0.733 38.314 38.000 -0.697 0.000 1.367 74 I HN 0.542 nan 8.210 nan 0.000 0.577 75 P HA -0.173 nan 4.420 nan 0.000 0.216 75 P C 1.518 178.763 177.300 -0.093 0.000 1.150 75 P CA 1.263 64.257 63.100 -0.176 0.000 0.837 75 P CB -0.069 31.586 31.700 -0.074 0.000 0.786 76 C N -2.410 116.831 119.300 -0.098 0.000 2.430 76 C HA 0.009 4.468 4.460 -0.001 0.000 0.288 76 C C 1.604 176.566 174.990 -0.047 0.000 1.448 76 C CA 0.305 59.290 59.018 -0.055 0.000 1.784 76 C CB -1.794 25.919 27.740 -0.046 0.000 1.776 76 C HN 0.142 nan 8.230 nan 0.000 0.547 77 D N 0.320 120.682 120.400 -0.064 0.000 2.369 77 D HA 0.072 4.711 4.640 -0.001 0.000 0.211 77 D C 2.239 178.537 176.300 -0.004 0.000 1.077 77 D CA 0.179 54.156 54.000 -0.039 0.000 0.842 77 D CB -0.257 40.511 40.800 -0.053 0.000 0.947 77 D HN 0.586 nan 8.370 nan 0.000 0.509 78 R N 0.914 121.425 120.500 0.018 0.000 2.092 78 R HA 0.003 4.342 4.340 -0.001 0.000 0.231 78 R C 2.165 178.511 176.300 0.077 0.000 1.119 78 R CA 1.194 57.358 56.100 0.107 0.000 0.970 78 R CB -0.099 30.294 30.300 0.155 0.000 0.864 78 R HN 0.041 nan 8.270 nan 0.000 0.440 79 A N 1.231 124.071 122.820 0.033 0.000 1.902 79 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 79 A C 2.064 179.598 177.584 -0.083 0.000 1.181 79 A CA 1.674 53.697 52.037 -0.024 0.000 0.623 79 A CB -0.350 18.629 19.000 -0.036 0.000 0.818 79 A HN 0.272 nan 8.150 nan 0.000 0.443 80 E N -0.223 119.944 120.200 -0.055 0.000 2.077 80 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 80 E C 1.764 178.319 176.600 -0.074 0.000 0.989 80 E CA 1.402 57.767 56.400 -0.059 0.000 0.800 80 E CB -0.414 29.265 29.700 -0.035 0.000 0.746 80 E HN 0.399 nan 8.360 nan 0.000 0.452 81 L N 0.194 121.387 121.223 -0.051 0.000 2.093 81 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 81 L C 2.190 178.930 176.870 -0.217 0.000 1.085 81 L CA 2.062 56.886 54.840 -0.028 0.000 0.755 81 L CB -1.013 41.118 42.059 0.120 0.000 0.904 81 L HN 0.207 nan 8.230 nan 0.000 0.435 82 A N -0.418 122.053 122.820 -0.580 0.000 1.883 82 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 82 A C 2.253 179.594 177.584 -0.406 0.000 1.186 82 A CA 2.175 53.561 52.037 -1.086 0.000 0.624 82 A CB -0.940 17.549 19.000 -0.852 0.000 0.822 82 A HN 0.493 nan 8.150 nan 0.000 0.444 83 L N -1.311 119.773 121.223 -0.233 0.000 2.093 83 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 83 L C 2.822 179.642 176.870 -0.084 0.000 1.085 83 L CA 1.291 56.053 54.840 -0.129 0.000 0.755 83 L CB -0.406 41.590 42.059 -0.106 0.000 0.904 83 L HN 0.327 nan 8.230 nan 0.000 0.435 84 R N -0.805 119.647 120.500 -0.080 0.000 2.096 84 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 84 R C 2.280 178.572 176.300 -0.014 0.000 1.127 84 R CA 1.757 57.832 56.100 -0.041 0.000 0.968 84 R CB -0.545 29.735 30.300 -0.033 0.000 0.861 84 R HN 0.306 nan 8.270 nan 0.000 0.440 85 T N 1.436 115.985 114.554 -0.009 0.000 2.737 85 T HA -0.047 4.302 4.350 -0.001 0.000 0.265 85 T C 1.867 176.607 174.700 0.068 0.000 1.038 85 T CA 1.008 63.150 62.100 0.071 0.000 1.144 85 T CB -0.116 68.862 68.868 0.184 0.000 0.866 85 T HN 0.102 nan 8.240 nan 0.000 0.434 86 L N 0.980 122.226 121.223 0.039 0.000 2.046 86 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 86 L C 2.491 179.381 176.870 0.032 0.000 1.077 86 L CA 1.166 56.039 54.840 0.056 0.000 0.747 86 L CB -0.683 41.405 42.059 0.047 0.000 0.896 86 L HN 0.131 nan 8.230 nan 0.000 0.432 87 D N 0.534 120.939 120.400 0.008 0.000 2.149 87 D HA -0.174 4.466 4.640 -0.001 0.000 0.198 87 D C 2.030 178.336 176.300 0.010 0.000 0.990 87 D CA 1.564 55.565 54.000 0.002 0.000 0.839 87 D CB -0.020 40.773 40.800 -0.011 0.000 0.948 87 D HN 0.343 nan 8.370 nan 0.000 0.460 88 A N -0.520 122.310 122.820 0.018 0.000 2.238 88 A HA 0.405 4.724 4.320 -0.001 0.000 0.208 88 A C 1.663 179.264 177.584 0.029 0.000 1.177 88 A CA 0.972 53.022 52.037 0.021 0.000 0.804 88 A CB -0.263 18.751 19.000 0.023 0.000 0.823 88 A HN 0.245 nan 8.150 nan 0.000 0.482 89 G N -0.642 108.179 108.800 0.036 0.000 2.147 89 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.244 89 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.244 89 G C 0.042 174.973 174.900 0.051 0.000 1.005 89 G CA 0.593 45.716 45.100 0.038 0.000 0.713 89 G HN 0.591 nan 8.290 nan 0.000 0.515 90 K N 0.179 120.624 120.400 0.075 0.000 2.208 90 K HA 0.501 4.821 4.320 -0.001 0.000 0.247 90 K C -0.483 176.202 176.600 0.143 0.000 0.953 90 K CA -1.037 55.309 56.287 0.098 0.000 0.837 90 K CB 1.220 33.789 32.500 0.115 0.000 1.131 90 K HN 0.088 nan 8.250 nan 0.000 0.431 91 D N 0.848 121.335 120.400 0.145 0.000 2.329 91 D HA 0.195 4.835 4.640 -0.001 0.000 0.246 91 D C -0.968 175.528 176.300 0.327 0.000 1.111 91 D CA 0.135 54.263 54.000 0.213 0.000 0.941 91 D CB 0.731 41.605 40.800 0.124 0.000 1.169 91 D HN 0.210 nan 8.370 nan 0.000 0.441 92 F N 1.649 121.717 119.950 0.198 0.000 2.547 92 F HA 0.459 4.985 4.527 -0.001 0.000 0.316 92 F C -1.769 174.121 175.800 0.150 0.000 1.121 92 F CA -1.128 56.969 58.000 0.161 0.000 0.911 92 F CB 1.249 40.340 39.000 0.152 0.000 1.179 92 F HN 0.081 nan 8.300 nan 0.000 0.443 93 F N 5.341 124.921 119.950 -0.618 0.000 2.536 93 F HA 0.594 5.121 4.527 -0.001 0.000 0.322 93 F C -0.964 174.346 175.800 -0.817 0.000 1.144 93 F CA -0.472 57.166 58.000 -0.603 0.000 0.924 93 F CB 1.498 40.294 39.000 -0.340 0.000 1.181 93 F HN 0.490 nan 8.300 nan 0.000 0.438 94 T N 4.544 118.450 114.554 -1.080 0.000 2.908 94 T HA 0.810 5.159 4.350 -0.001 0.000 0.290 94 T C -0.468 173.788 174.700 -0.739 0.000 1.034 94 T CA -0.322 61.252 62.100 -0.878 0.000 1.010 94 T CB 1.181 69.712 68.868 -0.562 0.000 1.068 94 T HN 0.954 nan 8.240 nan 0.000 0.481 95 A N 2.932 125.471 122.820 -0.469 0.000 2.466 95 A HA 0.504 4.823 4.320 -0.001 0.000 0.238 95 A C 0.237 177.675 177.584 -0.244 0.000 1.074 95 A CA -0.172 51.720 52.037 -0.241 0.000 0.774 95 A CB -0.155 18.795 19.000 -0.082 0.000 1.015 95 A HN 0.916 nan 8.150 nan 0.000 0.498 96 K N 2.076 122.348 120.400 -0.213 0.000 2.202 96 K HA 0.528 4.848 4.320 -0.001 0.000 0.264 96 K C -2.718 173.798 176.600 -0.140 0.000 1.010 96 K CA -1.369 54.776 56.287 -0.237 0.000 0.940 96 K CB 0.269 32.560 32.500 -0.349 0.000 0.983 96 K HN 0.397 nan 8.250 nan 0.000 0.475 97 P HA 0.106 nan 4.420 nan 0.000 0.274 97 P C -2.162 175.115 177.300 -0.038 0.000 1.231 97 P CA -1.668 61.388 63.100 -0.074 0.000 0.790 97 P CB 0.811 32.507 31.700 -0.007 0.000 0.951 98 P HA 0.031 nan 4.420 nan 0.000 0.230 98 P C 0.075 177.523 177.300 0.247 0.000 1.168 98 P CA 0.956 64.126 63.100 0.115 0.000 0.793 98 P CB 0.164 31.982 31.700 0.196 0.000 0.851 99 L N -5.118 116.206 121.223 0.169 0.000 2.999 99 L HA 0.538 4.877 4.340 -0.001 0.000 0.274 99 L C 0.443 177.348 176.870 0.058 0.000 1.044 99 L CA -0.396 54.512 54.840 0.113 0.000 0.943 99 L CB 0.005 42.138 42.059 0.123 0.000 1.522 99 L HN -0.274 nan 8.230 nan 0.000 0.400 100 T N -4.226 110.342 114.554 0.022 0.000 3.043 100 T HA 0.423 4.772 4.350 -0.001 0.000 0.272 100 T C 0.458 175.151 174.700 -0.011 0.000 0.990 100 T CA 0.618 62.719 62.100 0.001 0.000 0.897 100 T CB -0.180 68.677 68.868 -0.018 0.000 1.111 100 T HN 1.176 nan 8.240 nan 0.000 0.529 101 T N -0.870 113.676 114.554 -0.014 0.000 2.903 101 T HA 0.627 4.976 4.350 -0.001 0.000 0.299 101 T C 0.800 175.481 174.700 -0.032 0.000 1.093 101 T CA -0.960 61.125 62.100 -0.024 0.000 1.002 101 T CB 1.507 70.356 68.868 -0.031 0.000 1.127 101 T HN -0.007 nan 8.240 nan 0.000 0.488 102 L N 0.740 121.943 121.223 -0.033 0.000 2.141 102 L HA 0.018 4.357 4.340 -0.001 0.000 0.209 102 L C 2.960 179.790 176.870 -0.067 0.000 1.094 102 L CA 1.191 56.003 54.840 -0.047 0.000 0.763 102 L CB -0.367 41.670 42.059 -0.036 0.000 0.908 102 L HN 0.808 nan 8.230 nan 0.000 0.437 103 E N 0.655 120.821 120.200 -0.058 0.000 2.106 103 E HA -0.236 4.114 4.350 -0.001 0.000 0.192 103 E C 2.016 178.565 176.600 -0.085 0.000 0.984 103 E CA 1.411 57.772 56.400 -0.066 0.000 0.806 103 E CB 0.065 29.734 29.700 -0.051 0.000 0.750 103 E HN 0.571 nan 8.360 nan 0.000 0.458 104 Q N 0.125 119.877 119.800 -0.079 0.000 2.050 104 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 104 Q C 2.370 178.280 176.000 -0.150 0.000 0.980 104 Q CA 1.396 57.141 55.803 -0.096 0.000 0.840 104 Q CB -0.204 28.495 28.738 -0.065 0.000 0.898 104 Q HN 0.191 nan 8.270 nan 0.000 0.424 105 L N 1.298 122.432 121.223 -0.148 0.000 2.012 105 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 105 L C 1.768 178.453 176.870 -0.307 0.000 1.073 105 L CA 2.331 57.032 54.840 -0.231 0.000 0.748 105 L CB -0.627 41.336 42.059 -0.160 0.000 0.891 105 L HN 0.197 nan 8.230 nan 0.000 0.431 106 D N -0.853 119.416 120.400 -0.218 0.000 2.104 106 D HA -0.209 4.430 4.640 -0.001 0.000 0.194 106 D C 2.112 178.284 176.300 -0.213 0.000 0.994 106 D CA 1.517 55.391 54.000 -0.210 0.000 0.830 106 D CB -0.062 40.656 40.800 -0.137 0.000 0.959 106 D HN 0.467 nan 8.370 nan 0.000 0.452 107 A N -0.215 122.498 122.820 -0.179 0.000 1.902 107 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 107 A C 2.490 179.958 177.584 -0.193 0.000 1.181 107 A CA 1.571 53.514 52.037 -0.156 0.000 0.623 107 A CB -0.837 18.089 19.000 -0.124 0.000 0.818 107 A HN 0.237 nan 8.150 nan 0.000 0.443 108 V N -0.109 119.643 119.914 -0.269 0.000 2.358 108 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 108 V C 2.634 178.525 176.094 -0.338 0.000 1.047 108 V CA 2.219 64.323 62.300 -0.328 0.000 1.035 108 V CB -0.905 30.597 31.823 -0.534 0.000 0.658 108 V HN 0.639 nan 8.190 nan 0.000 0.452 109 Q N -0.420 119.059 119.800 -0.536 0.000 2.096 109 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 109 Q C 2.510 178.377 176.000 -0.222 0.000 0.982 109 Q CA 1.689 57.140 55.803 -0.588 0.000 0.850 109 Q CB -0.233 28.076 28.738 -0.713 0.000 0.901 109 Q HN 0.575 nan 8.270 nan 0.000 0.422 110 R N 0.047 120.437 120.500 -0.184 0.000 2.073 110 R HA -0.132 4.207 4.340 -0.001 0.000 0.234 110 R C 2.291 178.555 176.300 -0.059 0.000 1.134 110 R CA 1.284 57.324 56.100 -0.100 0.000 0.952 110 R CB -0.163 30.081 30.300 -0.093 0.000 0.850 110 R HN 0.005 nan 8.270 nan 0.000 0.433 111 R N 0.435 120.895 120.500 -0.066 0.000 2.115 111 R HA -0.036 4.304 4.340 -0.001 0.000 0.226 111 R C 2.046 178.359 176.300 0.020 0.000 1.100 111 R CA 0.820 56.904 56.100 -0.028 0.000 0.980 111 R CB -0.385 29.890 30.300 -0.043 0.000 0.875 111 R HN 0.010 nan 8.270 nan 0.000 0.445 112 V N 0.487 120.434 119.914 0.055 0.000 2.295 112 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 112 V C 2.254 178.410 176.094 0.104 0.000 1.049 112 V CA 1.992 64.375 62.300 0.138 0.000 1.024 112 V CB -0.796 31.204 31.823 0.294 0.000 0.648 112 V HN 0.501 nan 8.190 nan 0.000 0.447 113 A N -0.337 122.527 122.820 0.075 0.000 1.883 113 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 113 A C 2.143 179.748 177.584 0.036 0.000 1.186 113 A CA 2.071 54.141 52.037 0.054 0.000 0.624 113 A CB -0.499 18.519 19.000 0.029 0.000 0.822 113 A HN 0.643 nan 8.150 nan 0.000 0.444 114 E N -0.924 119.289 120.200 0.022 0.000 2.106 114 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 114 E C 2.095 178.708 176.600 0.021 0.000 0.984 114 E CA 1.621 58.030 56.400 0.014 0.000 0.806 114 E CB -0.174 29.526 29.700 0.002 0.000 0.750 114 E HN 0.848 nan 8.360 nan 0.000 0.458 115 T N -3.668 110.905 114.554 0.032 0.000 3.037 115 T HA 0.223 4.572 4.350 -0.001 0.000 0.252 115 T C 1.632 176.358 174.700 0.043 0.000 1.073 115 T CA 0.328 62.449 62.100 0.035 0.000 1.091 115 T CB 0.533 69.426 68.868 0.042 0.000 0.935 115 T HN 0.235 nan 8.240 nan 0.000 0.488 116 G N 2.445 111.278 108.800 0.054 0.000 2.203 116 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.263 116 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.263 116 G C 0.106 175.046 174.900 0.067 0.000 1.012 116 G CA -0.008 45.126 45.100 0.057 0.000 0.749 116 G HN 0.607 nan 8.290 nan 0.000 0.512 117 R N -0.245 120.308 120.500 0.089 0.000 2.607 117 R HA 0.655 4.994 4.340 -0.001 0.000 0.261 117 R C 0.534 176.933 176.300 0.164 0.000 1.051 117 R CA -0.611 55.556 56.100 0.112 0.000 1.110 117 R CB 0.561 30.933 30.300 0.119 0.000 1.158 117 R HN 0.348 nan 8.270 nan 0.000 0.543 118 K N 0.571 121.088 120.400 0.194 0.000 2.123 118 K HA 0.379 4.698 4.320 -0.001 0.000 0.259 118 K C -0.864 175.965 176.600 0.381 0.000 0.960 118 K CA -0.437 56.001 56.287 0.251 0.000 0.872 118 K CB 1.235 33.875 32.500 0.234 0.000 1.079 118 K HN 0.334 nan 8.250 nan 0.000 0.440 119 F N 2.028 122.090 119.950 0.187 0.000 2.434 119 F HA 0.509 5.035 4.527 -0.001 0.000 0.355 119 F C -0.987 174.900 175.800 0.145 0.000 1.115 119 F CA -0.433 57.714 58.000 0.245 0.000 1.010 119 F CB 0.830 39.972 39.000 0.236 0.000 1.234 119 F HN 0.570 nan 8.300 nan 0.000 0.439 120 A N 4.823 127.577 122.820 -0.111 0.000 2.356 120 A HA 0.905 5.224 4.320 -0.001 0.000 0.323 120 A C -1.666 175.764 177.584 -0.256 0.000 1.119 120 A CA -0.713 51.260 52.037 -0.106 0.000 0.790 120 A CB 1.707 20.588 19.000 -0.198 0.000 1.273 120 A HN 0.525 nan 8.150 nan 0.000 0.452 121 V N 1.020 120.793 119.914 -0.235 0.000 2.709 121 V HA 0.263 4.382 4.120 -0.001 0.000 0.308 121 V C -1.221 174.554 176.094 -0.531 0.000 1.062 121 V CA -0.526 61.434 62.300 -0.566 0.000 0.901 121 V CB 1.750 33.051 31.823 -0.869 0.000 1.003 121 V HN 0.800 nan 8.190 nan 0.000 0.425 122 Y N 4.580 124.404 120.300 -0.793 0.000 2.613 122 Y HA 0.427 4.977 4.550 -0.001 0.000 0.354 122 Y C -0.276 175.320 175.900 -0.507 0.000 1.063 122 Y CA -1.619 56.147 58.100 -0.557 0.000 1.384 122 Y CB 0.024 38.136 38.460 -0.580 0.000 1.199 122 Y HN 0.505 nan 8.280 nan 0.000 0.517 123 F N 6.049 125.770 119.950 -0.381 0.000 2.626 123 F HA 0.126 4.652 4.527 -0.001 0.000 0.353 123 F C 1.458 176.948 175.800 -0.516 0.000 1.230 123 F CA -0.430 57.376 58.000 -0.323 0.000 1.298 123 F CB -0.293 38.554 39.000 -0.254 0.000 1.670 123 F HN 0.565 nan 8.300 nan 0.000 0.633 124 N N 0.396 118.680 118.700 -0.694 0.000 2.521 124 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 124 N C 0.527 175.760 175.510 -0.462 0.000 1.146 124 N CA 0.584 53.133 53.050 -0.834 0.000 0.893 124 N CB -0.026 37.642 38.487 -1.365 0.000 0.975 124 N HN 0.535 nan 8.380 nan 0.000 0.451 125 E N -0.187 119.720 120.200 -0.487 0.000 2.476 125 E HA 0.150 4.499 4.350 -0.001 0.000 0.196 125 E C 1.252 177.770 176.600 -0.136 0.000 1.029 125 E CA -0.169 56.063 56.400 -0.281 0.000 0.896 125 E CB 0.685 30.135 29.700 -0.417 0.000 1.012 125 E HN 0.341 nan 8.360 nan 0.000 0.475 126 R N 0.291 120.706 120.500 -0.142 0.000 3.372 126 R HA 0.026 4.365 4.340 -0.001 0.000 0.150 126 R C 1.645 177.866 176.300 -0.132 0.000 0.739 126 R CA 0.300 56.330 56.100 -0.117 0.000 1.041 126 R CB 0.182 30.380 30.300 -0.170 0.000 1.530 126 R HN 0.103 nan 8.270 nan 0.000 0.534 127 I N 1.050 121.515 120.570 -0.175 0.000 3.444 127 I HA 0.107 4.276 4.170 -0.001 0.000 0.287 127 I C 0.147 176.264 176.117 0.001 0.000 1.302 127 I CA 0.675 61.884 61.300 -0.152 0.000 1.368 127 I CB -0.254 37.551 38.000 -0.325 0.000 1.048 127 I HN 0.195 nan 8.210 nan 0.000 0.487 128 N N -0.062 118.656 118.700 0.029 0.000 2.377 128 N HA 0.166 4.905 4.740 -0.001 0.000 0.259 128 N C -0.797 174.757 175.510 0.073 0.000 1.332 128 N CA -0.353 52.766 53.050 0.116 0.000 0.877 128 N CB -0.078 38.550 38.487 0.235 0.000 1.299 128 N HN 0.119 nan 8.380 nan 0.000 0.501 129 V N 1.241 121.173 119.914 0.030 0.000 2.311 129 V HA 0.192 4.311 4.120 -0.001 0.000 0.275 129 V C 0.386 176.491 176.094 0.019 0.000 1.022 129 V CA -0.505 61.805 62.300 0.016 0.000 0.830 129 V CB 1.269 33.075 31.823 -0.029 0.000 1.012 129 V HN 0.021 nan 8.190 nan 0.000 0.452 130 D N 2.584 123.000 120.400 0.027 0.000 2.149 130 D HA -0.161 4.479 4.640 -0.001 0.000 0.198 130 D C 2.276 178.607 176.300 0.052 0.000 0.990 130 D CA 1.984 56.007 54.000 0.038 0.000 0.839 130 D CB 0.066 40.877 40.800 0.018 0.000 0.948 130 D HN 0.700 nan 8.370 nan 0.000 0.460 131 S N 0.396 116.103 115.700 0.012 0.000 2.382 131 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 131 S C 2.148 176.816 174.600 0.114 0.000 1.027 131 S CA 1.250 59.472 58.200 0.037 0.000 0.991 131 S CB -0.359 62.822 63.200 -0.031 0.000 0.823 131 S HN 0.263 nan 8.310 nan 0.000 0.469 132 A N 1.889 124.758 122.820 0.081 0.000 1.929 132 A HA 0.247 4.567 4.320 -0.001 0.000 0.216 132 A C 2.301 180.016 177.584 0.219 0.000 1.176 132 A CA 1.097 53.233 52.037 0.164 0.000 0.628 132 A CB -0.744 18.322 19.000 0.109 0.000 0.816 132 A HN 0.516 nan 8.150 nan 0.000 0.444 133 L N -2.049 119.247 121.223 0.121 0.000 2.056 133 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 133 L C 2.470 179.423 176.870 0.138 0.000 1.078 133 L CA 1.611 56.505 54.840 0.090 0.000 0.749 133 L CB -0.593 41.503 42.059 0.063 0.000 0.901 133 L HN 0.500 nan 8.230 nan 0.000 0.433 134 F N 0.994 120.947 119.950 0.005 0.000 2.102 134 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 134 F C 2.466 178.251 175.800 -0.025 0.000 1.105 134 F CA 1.340 59.314 58.000 -0.045 0.000 1.239 134 F CB -0.240 38.699 39.000 -0.101 0.000 0.991 134 F HN -0.003 nan 8.300 nan 0.000 0.474 135 A N 0.366 123.253 122.820 0.111 0.000 1.940 135 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 135 A C 2.485 180.176 177.584 0.177 0.000 1.176 135 A CA 1.712 53.780 52.037 0.052 0.000 0.631 135 A CB -1.862 17.186 19.000 0.080 0.000 0.814 135 A HN 0.533 nan 8.150 nan 0.000 0.446 136 G N -0.528 108.485 108.800 0.355 0.000 2.440 136 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 136 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 136 G C 1.404 176.334 174.900 0.049 0.000 1.154 136 G CA 0.987 46.262 45.100 0.292 0.000 0.767 136 G HN 0.504 nan 8.290 nan 0.000 0.552 137 E N 0.421 120.575 120.200 -0.078 0.000 2.077 137 E HA -0.049 4.300 4.350 -0.001 0.000 0.193 137 E C 2.719 179.181 176.600 -0.230 0.000 0.989 137 E CA 0.462 56.761 56.400 -0.170 0.000 0.800 137 E CB -0.309 29.249 29.700 -0.236 0.000 0.746 137 E HN 0.454 nan 8.360 nan 0.000 0.452 138 L N 0.349 121.368 121.223 -0.340 0.000 2.017 138 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 138 L C 2.602 179.398 176.870 -0.124 0.000 1.073 138 L CA 0.864 55.532 54.840 -0.288 0.000 0.745 138 L CB -0.609 41.244 42.059 -0.343 0.000 0.894 138 L HN -0.009 nan 8.230 nan 0.000 0.432 139 V N -0.414 119.470 119.914 -0.049 0.000 2.295 139 V HA -0.308 3.811 4.120 -0.001 0.000 0.246 139 V C 2.435 178.509 176.094 -0.034 0.000 1.049 139 V CA 1.747 64.048 62.300 0.003 0.000 1.024 139 V CB -0.533 31.358 31.823 0.114 0.000 0.648 139 V HN 0.488 nan 8.190 nan 0.000 0.447 140 Q N -0.424 119.343 119.800 -0.055 0.000 2.226 140 Q HA -0.117 4.222 4.340 -0.001 0.000 0.204 140 Q C 2.096 178.057 176.000 -0.065 0.000 0.975 140 Q CA 1.141 56.900 55.803 -0.073 0.000 0.866 140 Q CB -0.139 28.550 28.738 -0.081 0.000 0.915 140 Q HN 0.558 nan 8.270 nan 0.000 0.440 141 R N -0.544 119.913 120.500 -0.071 0.000 2.335 141 R HA 0.106 4.446 4.340 -0.001 0.000 0.223 141 R C 0.635 176.907 176.300 -0.047 0.000 0.940 141 R CA 0.501 56.563 56.100 -0.062 0.000 1.086 141 R CB 0.384 30.638 30.300 -0.078 0.000 1.073 141 R HN 0.333 nan 8.270 nan 0.000 0.504 142 G N 1.443 110.218 108.800 -0.040 0.000 2.143 142 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.248 142 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.248 142 G C 0.666 175.555 174.900 -0.017 0.000 0.991 142 G CA 0.180 45.265 45.100 -0.024 0.000 0.689 142 G HN 0.313 nan 8.290 nan 0.000 0.522 143 E N -0.398 119.786 120.200 -0.027 0.000 2.333 143 E HA -0.057 4.292 4.350 -0.001 0.000 0.198 143 E C 2.420 179.021 176.600 0.002 0.000 1.007 143 E CA 1.410 57.801 56.400 -0.015 0.000 0.845 143 E CB -0.037 29.642 29.700 -0.034 0.000 0.766 143 E HN 1.053 nan 8.360 nan 0.000 0.507 144 I N -4.495 116.080 120.570 0.008 0.000 3.947 144 I HA 0.413 4.582 4.170 -0.001 0.000 0.327 144 I C 0.900 177.037 176.117 0.034 0.000 1.519 144 I CA -0.026 61.292 61.300 0.030 0.000 1.122 144 I CB 0.526 38.554 38.000 0.046 0.000 1.146 144 I HN -0.030 nan 8.210 nan 0.000 0.442 145 G N 2.527 111.339 108.800 0.020 0.000 2.539 145 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.256 145 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.256 145 G C -0.119 174.791 174.900 0.017 0.000 1.233 145 G CA 0.197 45.307 45.100 0.017 0.000 0.936 145 G HN 0.690 nan 8.290 nan 0.000 0.571 146 R N -0.534 119.977 120.500 0.019 0.000 2.442 146 R HA 0.450 4.790 4.340 -0.001 0.000 0.291 146 R C 0.328 176.647 176.300 0.031 0.000 1.069 146 R CA -0.347 55.764 56.100 0.017 0.000 1.022 146 R CB 0.527 30.837 30.300 0.016 0.000 0.976 146 R HN 0.493 nan 8.270 nan 0.000 0.443 147 V N 7.774 127.707 119.914 0.032 0.000 2.439 147 V HA 0.032 4.151 4.120 -0.001 0.000 0.271 147 V C 1.271 177.402 176.094 0.061 0.000 1.040 147 V CA 0.223 62.555 62.300 0.053 0.000 1.002 147 V CB 0.757 32.616 31.823 0.061 0.000 1.000 147 V HN 0.800 nan 8.190 nan 0.000 0.477 148 I N 1.384 121.998 120.570 0.073 0.000 3.939 148 I HA 0.407 4.576 4.170 -0.001 0.000 0.313 148 I C 0.633 176.818 176.117 0.114 0.000 1.274 148 I CA 0.431 61.779 61.300 0.081 0.000 1.301 148 I CB 0.420 38.456 38.000 0.060 0.000 1.105 148 I HN 0.597 nan 8.210 nan 0.000 0.427 149 Q N 1.901 121.775 119.800 0.124 0.000 2.426 149 Q HA 0.368 4.707 4.340 -0.001 0.000 0.278 149 Q C -1.161 174.943 176.000 0.173 0.000 1.007 149 Q CA -0.460 55.440 55.803 0.161 0.000 0.850 149 Q CB 2.708 31.513 28.738 0.112 0.000 1.427 149 Q HN 0.402 nan 8.270 nan 0.000 0.391 153 V N -0.841 119.148 119.914 0.125 0.000 2.656 153 V HA 0.981 5.101 4.120 -0.001 0.000 0.307 153 V C 0.278 176.431 176.094 0.098 0.000 1.051 153 V CA -0.263 62.108 62.300 0.120 0.000 0.893 153 V CB 1.880 33.775 31.823 0.120 0.000 0.999 153 V HN 1.767 nan 8.190 nan 0.000 0.426 154 G N 4.336 113.196 108.800 0.100 0.000 4.782 154 G HA2 0.591 4.550 3.960 -0.001 0.000 0.327 154 G HA3 0.591 4.550 3.960 -0.001 0.000 0.327 154 G C -2.679 172.255 174.900 0.056 0.000 1.466 154 G CA -1.301 43.858 45.100 0.099 0.000 1.017 154 G HN 0.665 nan 8.290 nan 0.000 0.543 155 P HA 0.355 nan 4.420 nan 0.000 0.279 155 P C -0.956 176.161 177.300 -0.305 0.000 1.239 155 P CA -0.035 63.038 63.100 -0.045 0.000 0.789 155 P CB 1.685 33.405 31.700 0.033 0.000 0.933 156 H N -0.398 118.527 119.070 -0.241 0.000 2.928 156 H HA 0.520 5.075 4.556 -0.001 0.000 0.371 156 H C -0.090 175.263 175.328 0.042 0.000 1.186 156 H CA -0.788 55.104 56.048 -0.261 0.000 1.134 156 H CB 1.849 31.044 29.762 -0.944 0.000 1.824 156 H HN 0.284 nan 8.280 nan 0.000 0.554 157 R N 1.553 122.264 120.500 0.352 0.000 2.229 157 R HA 0.138 4.478 4.340 -0.001 0.000 0.328 157 R C 0.669 177.267 176.300 0.497 0.000 1.009 157 R CA -0.249 56.009 56.100 0.263 0.000 0.864 157 R CB 0.761 30.932 30.300 -0.215 0.000 1.085 157 R HN 0.884 nan 8.270 nan 0.000 0.453 158 E N 3.993 124.443 120.200 0.417 0.000 2.158 158 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 158 E C 0.158 176.771 176.600 0.022 0.000 0.982 158 E CA 0.100 56.657 56.400 0.261 0.000 0.823 158 E CB 0.200 30.049 29.700 0.249 0.000 0.766 158 E HN 0.498 nan 8.360 nan 0.000 0.468 159 R N 0.337 120.822 120.500 -0.025 0.000 2.474 159 R HA -0.053 4.286 4.340 -0.001 0.000 0.275 159 R C -0.194 176.132 176.300 0.043 0.000 0.945 159 R CA 1.245 57.303 56.100 -0.069 0.000 1.115 159 R CB -0.148 30.003 30.300 -0.248 0.000 0.874 159 R HN 0.308 nan 8.270 nan 0.000 0.421 160 G N 1.219 110.023 108.800 0.006 0.000 2.375 160 G HA2 0.204 4.164 3.960 -0.001 0.000 0.663 160 G HA3 0.204 4.164 3.960 -0.001 0.000 0.663 160 G C -1.247 173.585 174.900 -0.112 0.000 1.391 160 G CA -0.434 44.660 45.100 -0.010 0.000 0.949 160 G HN 0.801 nan 8.290 nan 0.000 0.646 161 A N 1.747 124.506 122.820 -0.103 0.000 2.475 161 A HA 0.611 4.930 4.320 -0.001 0.000 0.293 161 A C 0.796 178.244 177.584 -0.226 0.000 1.252 161 A CA 0.018 51.984 52.037 -0.118 0.000 0.920 161 A CB -0.081 18.875 19.000 -0.073 0.000 1.125 161 A HN 0.564 nan 8.150 nan 0.000 0.528 162 R N 3.283 123.593 120.500 -0.316 0.000 2.349 162 R HA 0.416 4.756 4.340 -0.001 0.000 0.299 162 R C -2.446 173.621 176.300 -0.388 0.000 1.027 162 R CA -1.925 53.818 56.100 -0.595 0.000 0.958 162 R CB 0.600 30.201 30.300 -1.164 0.000 1.047 162 R HN 0.545 nan 8.270 nan 0.000 0.468 163 P HA 0.086 nan 4.420 nan 0.000 0.272 163 P C -0.138 177.004 177.300 -0.264 0.000 1.230 163 P CA -0.360 62.556 63.100 -0.307 0.000 0.788 163 P CB 0.782 32.270 31.700 -0.354 0.000 0.949 164 D N 0.392 120.780 120.400 -0.019 0.000 2.133 164 D HA -0.172 4.467 4.640 -0.001 0.000 0.195 164 D C 1.856 178.232 176.300 0.127 0.000 0.997 164 D CA 1.401 55.468 54.000 0.111 0.000 0.840 164 D CB -0.598 40.293 40.800 0.153 0.000 0.947 164 D HN 0.635 nan 8.370 nan 0.000 0.452 165 W N 0.497 121.863 121.300 0.109 0.000 2.421 165 W HA -0.153 4.507 4.660 -0.001 0.000 0.270 165 W C 1.753 178.349 176.519 0.128 0.000 1.233 165 W CA -0.042 57.377 57.345 0.123 0.000 1.226 165 W CB -1.309 28.216 29.460 0.108 0.000 1.121 165 W HN -0.047 nan 8.180 nan 0.000 0.579 166 F N 1.569 121.062 119.950 -0.762 0.000 2.269 166 F HA -0.182 4.344 4.527 -0.001 0.000 0.301 166 F C 1.420 176.703 175.800 -0.862 0.000 1.082 166 F CA 1.453 58.828 58.000 -1.042 0.000 1.360 166 F CB -0.566 37.547 39.000 -1.479 0.000 1.041 166 F HN -0.243 nan 8.300 nan 0.000 0.512 167 Y N 0.245 120.390 120.300 -0.258 0.000 2.493 167 Y HA 0.285 4.834 4.550 -0.001 0.000 0.275 167 Y C -0.071 175.920 175.900 0.152 0.000 1.183 167 Y CA -0.192 57.742 58.100 -0.277 0.000 1.258 167 Y CB -0.312 37.869 38.460 -0.465 0.000 1.108 167 Y HN 0.043 nan 8.280 nan 0.000 0.521 168 Q N 0.797 120.843 119.800 0.410 0.000 2.401 168 Q HA 0.171 4.511 4.340 -0.001 0.000 0.260 168 Q C 0.867 176.954 176.000 0.146 0.000 1.034 168 Q CA -0.460 55.524 55.803 0.302 0.000 0.737 168 Q CB 1.197 30.081 28.738 0.244 0.000 1.227 168 Q HN 0.361 nan 8.270 nan 0.000 0.488 169 K N 1.773 122.111 120.400 -0.104 0.000 2.211 169 K HA -0.150 4.169 4.320 -0.001 0.000 0.204 169 K C 1.130 177.482 176.600 -0.413 0.000 1.047 169 K CA 1.091 56.961 56.287 -0.696 0.000 0.935 169 K CB 0.152 32.392 32.500 -0.433 0.000 0.728 169 K HN 0.335 nan 8.250 nan 0.000 0.452 170 R N 0.379 120.787 120.500 -0.153 0.000 2.189 170 R HA -0.005 4.335 4.340 -0.001 0.000 0.218 170 R C 2.182 178.453 176.300 -0.048 0.000 1.074 170 R CA 0.982 57.030 56.100 -0.086 0.000 0.991 170 R CB 0.007 30.291 30.300 -0.027 0.000 0.883 170 R HN 0.377 nan 8.270 nan 0.000 0.457 171 Q N -0.388 119.420 119.800 0.013 0.000 2.165 171 Q HA -0.084 4.256 4.340 -0.001 0.000 0.197 171 Q C 1.833 177.908 176.000 0.124 0.000 0.952 171 Q CA 1.223 57.081 55.803 0.092 0.000 0.848 171 Q CB -0.004 28.886 28.738 0.254 0.000 0.931 171 Q HN 0.564 nan 8.270 nan 0.000 0.470 172 Y N -1.529 118.876 120.300 0.176 0.000 2.510 172 Y HA 0.473 5.022 4.550 -0.001 0.000 0.273 172 Y C 1.250 177.200 175.900 0.085 0.000 1.119 172 Y CA 0.675 58.895 58.100 0.201 0.000 1.286 172 Y CB 0.152 38.798 38.460 0.310 0.000 1.061 172 Y HN 0.126 nan 8.280 nan 0.000 0.542 173 G N -0.714 107.928 108.800 -0.264 0.000 2.231 173 G HA2 0.157 4.116 3.960 -0.001 0.000 0.206 173 G HA3 0.157 4.116 3.960 -0.001 0.000 0.206 173 G C 0.698 175.452 174.900 -0.243 0.000 0.996 173 G CA -0.054 44.945 45.100 -0.168 0.000 0.645 173 G HN 1.496 nan 8.290 nan 0.000 0.498 174 G N -1.142 107.342 108.800 -0.527 0.000 2.663 174 G HA2 0.121 4.080 3.960 -0.001 0.000 0.686 174 G HA3 0.121 4.080 3.960 -0.001 0.000 0.686 174 G C 0.669 175.662 174.900 0.154 0.000 1.246 174 G CA 0.008 44.971 45.100 -0.229 0.000 0.795 174 G HN 1.238 nan 8.290 nan 0.000 0.627 175 I N 0.423 121.116 120.570 0.206 0.000 2.286 175 I HA -0.080 4.089 4.170 -0.001 0.000 0.248 175 I C 2.498 178.693 176.117 0.131 0.000 1.115 175 I CA 1.434 62.856 61.300 0.203 0.000 1.392 175 I CB -0.142 37.930 38.000 0.119 0.000 1.065 175 I HN 0.528 nan 8.210 nan 0.000 0.418 176 L N -0.654 120.633 121.223 0.106 0.000 2.240 176 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 176 L C 2.611 179.541 176.870 0.099 0.000 1.106 176 L CA 0.483 55.407 54.840 0.140 0.000 0.793 176 L CB -0.625 41.511 42.059 0.129 0.000 0.927 176 L HN 0.383 nan 8.230 nan 0.000 0.446 177 C N -0.151 119.191 119.300 0.070 0.000 2.476 177 C HA -0.142 4.317 4.460 -0.001 0.000 0.278 177 C C 2.417 177.428 174.990 0.035 0.000 1.274 177 C CA 1.097 60.144 59.018 0.048 0.000 1.713 177 C CB -0.318 27.441 27.740 0.032 0.000 2.039 177 C HN 0.591 nan 8.230 nan 0.000 0.484 178 D N 0.916 121.366 120.400 0.082 0.000 2.083 178 D HA -0.061 4.578 4.640 -0.001 0.000 0.225 178 D C 1.742 178.007 176.300 -0.058 0.000 0.974 178 D CA 1.622 55.663 54.000 0.068 0.000 0.906 178 D CB -0.403 40.538 40.800 0.236 0.000 1.028 178 D HN 0.475 nan 8.370 nan 0.000 0.446 179 I N -1.950 118.602 120.570 -0.029 0.000 2.761 179 I HA 0.234 4.403 4.170 -0.001 0.000 0.261 179 I C 2.103 178.173 176.117 -0.078 0.000 1.198 179 I CA 0.978 62.225 61.300 -0.088 0.000 1.482 179 I CB -0.750 37.109 38.000 -0.235 0.000 1.100 179 I HN 0.110 nan 8.210 nan 0.000 0.445 180 G N 1.825 110.591 108.800 -0.057 0.000 2.443 180 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.219 180 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.219 180 G C 1.682 176.405 174.900 -0.295 0.000 1.131 180 G CA 0.583 45.573 45.100 -0.183 0.000 0.775 180 G HN 0.517 nan 8.290 nan 0.000 0.547 181 I N -0.211 120.261 120.570 -0.163 0.000 2.361 181 I HA -0.164 4.005 4.170 -0.001 0.000 0.251 181 I C 2.466 178.551 176.117 -0.052 0.000 1.133 181 I CA 0.893 62.138 61.300 -0.092 0.000 1.413 181 I CB -0.055 37.933 38.000 -0.020 0.000 1.073 181 I HN 0.164 nan 8.210 nan 0.000 0.424 182 H N 0.713 119.774 119.070 -0.014 0.000 2.353 182 H HA -0.158 4.397 4.556 -0.001 0.000 0.300 182 H C 2.227 177.477 175.328 -0.130 0.000 1.090 182 H CA 1.291 57.336 56.048 -0.006 0.000 1.327 182 H CB -0.316 29.456 29.762 0.017 0.000 1.383 182 H HN 0.450 nan 8.280 nan 0.000 0.508 183 Q N 0.267 119.958 119.800 -0.182 0.000 2.119 183 Q HA -0.037 4.302 4.340 -0.001 0.000 0.201 183 Q C 2.735 178.567 176.000 -0.281 0.000 0.972 183 Q CA 0.614 56.192 55.803 -0.375 0.000 0.847 183 Q CB -0.196 27.921 28.738 -1.035 0.000 0.903 183 Q HN 0.500 nan 8.270 nan 0.000 0.433 184 I N 0.962 121.342 120.570 -0.316 0.000 2.252 184 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 184 I C 2.547 178.704 176.117 0.067 0.000 1.102 184 I CA 0.912 62.203 61.300 -0.015 0.000 1.385 184 I CB -0.212 37.785 38.000 -0.006 0.000 1.064 184 I HN 0.179 nan 8.210 nan 0.000 0.414 185 E N 1.408 121.549 120.200 -0.098 0.000 2.077 185 E HA -0.285 4.064 4.350 -0.001 0.000 0.193 185 E C 2.118 178.689 176.600 -0.049 0.000 0.989 185 E CA 1.903 58.148 56.400 -0.259 0.000 0.800 185 E CB -0.083 29.162 29.700 -0.758 0.000 0.746 185 E HN 0.709 nan 8.360 nan 0.000 0.452 186 Q N -0.595 119.230 119.800 0.041 0.000 2.123 186 Q HA -0.139 4.200 4.340 -0.001 0.000 0.199 186 Q C 2.284 178.499 176.000 0.358 0.000 0.966 186 Q CA 1.268 57.205 55.803 0.223 0.000 0.845 186 Q CB -0.869 28.034 28.738 0.276 0.000 0.907 186 Q HN 0.264 nan 8.270 nan 0.000 0.439 187 F N 2.138 122.189 119.950 0.168 0.000 2.095 187 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 187 F C 1.735 177.636 175.800 0.167 0.000 1.104 187 F CA 1.449 59.555 58.000 0.176 0.000 1.232 187 F CB -0.305 38.774 39.000 0.131 0.000 0.987 187 F HN 0.023 nan 8.300 nan 0.000 0.475 188 L N -1.062 119.962 121.223 -0.332 0.000 2.046 188 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 188 L C 2.450 179.209 176.870 -0.186 0.000 1.077 188 L CA 1.781 56.400 54.840 -0.368 0.000 0.747 188 L CB -1.083 40.969 42.059 -0.012 0.000 0.896 188 L HN 0.280 nan 8.230 nan 0.000 0.432 189 Y N 0.080 120.290 120.300 -0.150 0.000 2.089 189 Y HA -0.279 4.271 4.550 -0.001 0.000 0.282 189 Y C 2.292 177.991 175.900 -0.336 0.000 1.139 189 Y CA 1.672 59.583 58.100 -0.315 0.000 1.123 189 Y CB -0.386 37.811 38.460 -0.438 0.000 0.980 189 Y HN -0.046 nan 8.280 nan 0.000 0.493 190 F N -0.224 119.682 119.950 -0.072 0.000 2.325 190 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 190 F C 2.569 178.266 175.800 -0.172 0.000 1.090 190 F CA 1.643 59.579 58.000 -0.107 0.000 1.392 190 F CB -0.877 38.155 39.000 0.054 0.000 1.053 190 F HN 0.182 nan 8.300 nan 0.000 0.521 191 T N -3.424 111.088 114.554 -0.070 0.000 3.100 191 T HA 0.306 4.656 4.350 -0.001 0.000 0.253 191 T C 1.699 176.292 174.700 -0.178 0.000 1.118 191 T CA 0.501 62.530 62.100 -0.118 0.000 1.058 191 T CB -0.233 68.523 68.868 -0.187 0.000 0.953 191 T HN 0.408 nan 8.240 nan 0.000 0.515 192 G N 1.716 110.362 108.800 -0.257 0.000 2.176 192 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.252 192 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.252 192 G C -0.214 174.577 174.900 -0.182 0.000 1.024 192 G CA -0.210 44.745 45.100 -0.241 0.000 0.755 192 G HN 0.602 nan 8.290 nan 0.000 0.507 193 N N -0.127 118.447 118.700 -0.210 0.000 2.456 193 N HA 0.448 5.188 4.740 -0.001 0.000 0.288 193 N C 1.513 176.985 175.510 -0.063 0.000 1.059 193 N CA 0.495 53.464 53.050 -0.135 0.000 0.946 193 N CB 1.360 39.738 38.487 -0.181 0.000 1.150 193 N HN 0.367 nan 8.380 nan 0.000 0.479 194 T N -1.941 112.606 114.554 -0.012 0.000 3.022 194 T HA 0.133 4.482 4.350 -0.001 0.000 0.250 194 T C 0.504 175.239 174.700 0.060 0.000 1.060 194 T CA 0.115 62.237 62.100 0.037 0.000 1.013 194 T CB 0.233 69.118 68.868 0.029 0.000 0.982 194 T HN 0.417 nan 8.240 nan 0.000 0.508 195 N N 0.080 118.814 118.700 0.057 0.000 2.494 195 N HA 0.713 5.452 4.740 -0.001 0.000 0.270 195 N C -1.726 173.854 175.510 0.117 0.000 1.285 195 N CA -0.123 52.977 53.050 0.082 0.000 0.812 195 N CB 2.046 40.573 38.487 0.067 0.000 1.557 195 N HN 0.418 nan 8.380 nan 0.000 0.487 196 A N 0.506 123.413 122.820 0.146 0.000 2.564 196 A HA 0.801 5.120 4.320 -0.001 0.000 0.291 196 A C -1.586 176.080 177.584 0.137 0.000 1.102 196 A CA -0.743 51.411 52.037 0.196 0.000 0.660 196 A CB 1.242 20.480 19.000 0.396 0.000 1.283 196 A HN 0.815 nan 8.150 nan 0.000 0.430 197 R N -0.241 120.328 120.500 0.115 0.000 2.837 197 R HA 0.771 5.110 4.340 -0.001 0.000 0.271 197 R C -1.655 174.673 176.300 0.045 0.000 0.993 197 R CA -0.763 55.380 56.100 0.073 0.000 0.931 197 R CB 1.495 31.827 30.300 0.054 0.000 1.206 197 R HN 0.408 nan 8.270 nan 0.000 0.474 198 V N 2.975 122.908 119.914 0.032 0.000 2.427 198 V HA 0.033 4.152 4.120 -0.001 0.000 0.268 198 V C 1.359 177.453 176.094 0.000 0.000 1.046 198 V CA -0.275 62.029 62.300 0.007 0.000 0.970 198 V CB 1.260 33.091 31.823 0.014 0.000 1.001 198 V HN 0.723 nan 8.190 nan 0.000 0.476 199 V N 3.830 123.736 119.914 -0.013 0.000 2.283 199 V HA -0.006 4.113 4.120 -0.001 0.000 0.243 199 V C 1.011 177.103 176.094 -0.004 0.000 1.039 199 V CA 1.950 64.248 62.300 -0.004 0.000 1.016 199 V CB -0.035 31.785 31.823 -0.005 0.000 0.650 199 V HN 0.917 nan 8.190 nan 0.000 0.449 200 T N -1.185 113.360 114.554 -0.015 0.000 2.830 200 T HA 0.557 4.906 4.350 -0.001 0.000 0.322 200 T C -1.444 173.236 174.700 -0.034 0.000 1.501 200 T CA 0.153 62.247 62.100 -0.011 0.000 1.036 200 T CB 1.814 70.684 68.868 0.004 0.000 1.379 200 T HN 0.525 nan 8.240 nan 0.000 0.493 201 S N 2.162 117.846 115.700 -0.026 0.000 2.570 201 S HA 0.798 5.267 4.470 -0.001 0.000 0.270 201 S C -1.796 172.799 174.600 -0.008 0.000 1.149 201 S CA -0.955 57.214 58.200 -0.052 0.000 0.837 201 S CB 2.160 65.321 63.200 -0.064 0.000 1.124 201 S HN 0.762 nan 8.310 nan 0.000 0.465 202 Q N 0.417 120.217 119.800 0.000 0.000 2.379 202 Q HA 0.737 5.076 4.340 -0.001 0.000 0.278 202 Q C -1.231 174.815 176.000 0.076 0.000 1.068 202 Q CA -0.918 54.925 55.803 0.067 0.000 0.816 202 Q CB 2.586 31.419 28.738 0.158 0.000 1.387 202 Q HN 0.939 nan 8.270 nan 0.000 0.413 203 T N -1.988 112.616 114.554 0.084 0.000 2.901 203 T HA 0.954 5.303 4.350 -0.001 0.000 0.293 203 T C -0.998 173.752 174.700 0.082 0.000 1.084 203 T CA -0.809 61.351 62.100 0.100 0.000 1.008 203 T CB 2.070 70.962 68.868 0.040 0.000 1.170 203 T HN 0.734 nan 8.240 nan 0.000 0.509 204 A N 1.316 124.190 122.820 0.090 0.000 2.604 204 A HA 0.749 5.068 4.320 -0.001 0.000 0.295 204 A C -1.309 176.267 177.584 -0.013 0.000 1.067 204 A CA -0.890 51.089 52.037 -0.096 0.000 0.683 204 A CB 1.651 20.323 19.000 -0.546 0.000 1.281 204 A HN 0.807 nan 8.150 nan 0.000 0.407 205 N N 1.255 119.937 118.700 -0.030 0.000 2.706 205 N HA 0.283 5.022 4.740 -0.001 0.000 0.240 205 N C -0.614 175.018 175.510 0.203 0.000 1.039 205 N CA -0.230 52.905 53.050 0.143 0.000 0.888 205 N CB 0.271 38.857 38.487 0.164 0.000 1.128 205 N HN 0.595 nan 8.380 nan 0.000 0.512 206 Y N 0.927 121.460 120.300 0.387 0.000 2.337 206 Y HA 0.009 4.559 4.550 -0.001 0.000 0.293 206 Y C 1.419 177.590 175.900 0.453 0.000 1.123 206 Y CA 1.075 59.380 58.100 0.341 0.000 1.201 206 Y CB 0.189 38.810 38.460 0.268 0.000 1.011 206 Y HN 0.639 nan 8.280 nan 0.000 0.545 207 H N -2.446 116.993 119.070 0.615 0.000 3.233 207 H HA 0.257 4.812 4.556 -0.001 0.000 0.252 207 H C -0.862 174.607 175.328 0.236 0.000 1.175 207 H CA -0.247 56.055 56.048 0.424 0.000 1.018 207 H CB -0.247 29.832 29.762 0.528 0.000 2.006 207 H HN 0.122 nan 8.280 nan 0.000 0.714 208 H N 0.366 119.690 119.070 0.423 0.000 2.500 208 H HA 0.220 4.776 4.556 -0.001 0.000 0.243 208 H C -1.793 173.713 175.328 0.297 0.000 1.318 208 H CA -1.767 54.526 56.048 0.408 0.000 1.077 208 H CB 0.818 30.869 29.762 0.482 0.000 1.748 208 H HN 0.269 nan 8.280 nan 0.000 0.556 209 P HA -0.207 nan 4.420 nan 0.000 0.222 209 P C 0.924 178.310 177.300 0.144 0.000 1.147 209 P CA 1.306 64.526 63.100 0.200 0.000 0.790 209 P CB 0.077 31.856 31.700 0.132 0.000 0.780 210 H N -3.155 115.873 119.070 -0.069 0.000 2.559 210 H HA 0.068 4.624 4.556 -0.001 0.000 0.273 210 H C 0.371 175.449 175.328 -0.416 0.000 1.000 210 H CA 0.210 56.106 56.048 -0.254 0.000 1.195 210 H CB -0.748 28.788 29.762 -0.375 0.000 1.368 210 H HN 0.165 nan 8.280 nan 0.000 0.592 211 H N 1.462 120.380 119.070 -0.252 0.000 2.418 211 H HA 0.133 4.689 4.556 -0.001 0.000 0.238 211 H C -1.842 173.519 175.328 0.055 0.000 1.403 211 H CA -2.376 53.554 56.048 -0.196 0.000 1.419 211 H CB 1.378 30.920 29.762 -0.367 0.000 1.463 211 H HN 0.397 nan 8.280 nan 0.000 0.515 212 P HA -0.085 nan 4.420 nan 0.000 0.226 212 P C 0.823 178.217 177.300 0.157 0.000 1.153 212 P CA 0.919 64.101 63.100 0.137 0.000 0.777 212 P CB 0.728 32.480 31.700 0.086 0.000 0.794 213 E N -1.355 118.960 120.200 0.192 0.000 2.465 213 E HA 0.137 4.487 4.350 -0.001 0.000 0.195 213 E C 0.018 176.783 176.600 0.275 0.000 1.028 213 E CA -0.488 56.020 56.400 0.180 0.000 0.899 213 E CB -0.190 29.601 29.700 0.150 0.000 1.032 213 E HN 0.250 nan 8.360 nan 0.000 0.468 214 F N 1.542 121.576 119.950 0.139 0.000 2.399 214 F HA 0.324 4.850 4.527 -0.001 0.000 0.328 214 F C -0.160 175.706 175.800 0.111 0.000 1.084 214 F CA -0.982 57.091 58.000 0.122 0.000 1.053 214 F CB 1.077 40.108 39.000 0.053 0.000 1.209 214 F HN -0.292 nan 8.300 nan 0.000 0.502 215 E N 2.246 122.104 120.200 -0.570 0.000 2.199 215 E HA 0.187 4.537 4.350 -0.001 0.000 0.265 215 E C -0.794 175.310 176.600 -0.826 0.000 0.882 215 E CA -0.398 55.732 56.400 -0.450 0.000 0.759 215 E CB 1.257 30.881 29.700 -0.127 0.000 1.148 215 E HN 0.571 nan 8.360 nan 0.000 0.412 216 D N 2.230 122.437 120.400 -0.323 0.000 2.369 216 D HA 0.081 4.721 4.640 -0.001 0.000 0.211 216 D C -0.267 176.269 176.300 0.394 0.000 1.077 216 D CA -0.143 53.814 54.000 -0.072 0.000 0.842 216 D CB 0.205 41.018 40.800 0.021 0.000 0.947 216 D HN 0.227 nan 8.370 nan 0.000 0.509 217 F N 0.004 120.084 119.950 0.216 0.000 2.628 217 F HA 0.613 5.140 4.527 -0.001 0.000 0.309 217 F C -1.057 174.835 175.800 0.154 0.000 1.108 217 F CA -0.379 57.799 58.000 0.297 0.000 0.971 217 F CB 1.899 41.213 39.000 0.523 0.000 1.279 217 F HN -0.005 nan 8.300 nan 0.000 0.441 218 G N 3.300 111.749 108.800 -0.585 0.000 2.673 218 G HA2 0.552 4.512 3.960 -0.001 0.000 0.292 218 G HA3 0.552 4.512 3.960 -0.001 0.000 0.292 218 G C -2.588 171.921 174.900 -0.652 0.000 1.450 218 G CA -0.569 44.288 45.100 -0.406 0.000 0.837 218 G HN 0.851 nan 8.290 nan 0.000 0.505 219 D N -0.893 119.246 120.400 -0.435 0.000 2.599 219 D HA 0.840 5.479 4.640 -0.001 0.000 0.252 219 D C -0.266 175.674 176.300 -0.601 0.000 1.232 219 D CA -0.192 53.449 54.000 -0.598 0.000 0.819 219 D CB 1.617 42.218 40.800 -0.331 0.000 1.401 219 D HN 1.395 nan 8.370 nan 0.000 0.429 223 L N 1.628 122.837 121.223 -0.023 0.000 2.343 223 L HA 0.914 5.253 4.340 -0.001 0.000 0.278 223 L C 0.212 177.207 176.870 0.207 0.000 0.996 223 L CA 0.149 55.042 54.840 0.089 0.000 0.831 223 L CB 1.515 43.611 42.059 0.061 0.000 1.232 223 L HN 0.621 nan 8.230 nan 0.000 0.413 224 G N 2.460 111.465 108.800 0.342 0.000 2.503 224 G HA2 0.206 4.165 3.960 -0.001 0.000 0.257 224 G HA3 0.206 4.165 3.960 -0.001 0.000 0.257 224 G C 0.172 175.163 174.900 0.152 0.000 1.214 224 G CA -0.347 44.934 45.100 0.302 0.000 0.839 224 G HN 0.739 nan 8.290 nan 0.000 0.559 225 D N 0.018 120.483 120.400 0.109 0.000 2.263 225 D HA -0.130 4.509 4.640 -0.001 0.000 0.208 225 D C 2.098 178.430 176.300 0.054 0.000 0.971 225 D CA 1.116 55.158 54.000 0.070 0.000 0.867 225 D CB 0.157 40.990 40.800 0.054 0.000 0.929 225 D HN 0.549 nan 8.370 nan 0.000 0.492 226 N N -0.584 118.145 118.700 0.050 0.000 2.398 226 N HA 0.039 4.778 4.740 -0.001 0.000 0.188 226 N C 1.394 176.932 175.510 0.047 0.000 1.122 226 N CA 0.999 54.070 53.050 0.034 0.000 0.866 226 N CB 0.302 38.795 38.487 0.010 0.000 0.970 226 N HN 0.135 nan 8.380 nan 0.000 0.462 227 G N -1.353 107.489 108.800 0.070 0.000 2.234 227 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.235 227 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.235 227 G C 0.293 175.251 174.900 0.097 0.000 0.997 227 G CA 0.134 45.278 45.100 0.073 0.000 0.623 227 G HN 0.801 nan 8.290 nan 0.000 0.514 228 A N 0.401 123.290 122.820 0.116 0.000 2.386 228 A HA 0.753 5.073 4.320 -0.001 0.000 0.248 228 A C 0.830 178.580 177.584 0.277 0.000 1.082 228 A CA 1.493 53.628 52.037 0.163 0.000 0.789 228 A CB 0.373 19.456 19.000 0.138 0.000 1.025 228 A HN 1.886 nan 8.150 nan 0.000 0.490 229 T N -1.485 113.239 114.554 0.283 0.000 2.888 229 T HA 0.815 5.164 4.350 -0.001 0.000 0.288 229 T C -0.173 174.667 174.700 0.234 0.000 1.063 229 T CA -0.178 62.065 62.100 0.237 0.000 1.010 229 T CB 1.895 70.824 68.868 0.101 0.000 1.214 229 T HN 1.695 nan 8.240 nan 0.000 0.533 230 G N -0.316 108.403 108.800 -0.136 0.000 2.719 230 G HA2 0.567 4.526 3.960 -0.001 0.000 0.298 230 G HA3 0.567 4.526 3.960 -0.001 0.000 0.298 230 G C -2.312 172.556 174.900 -0.053 0.000 1.411 230 G CA -0.779 44.255 45.100 -0.111 0.000 0.991 230 G HN 0.858 nan 8.290 nan 0.000 0.509 231 Y N 2.083 122.375 120.300 -0.014 0.000 2.485 231 Y HA 0.815 5.365 4.550 -0.001 0.000 0.345 231 Y C -1.073 174.897 175.900 0.118 0.000 0.998 231 Y CA -1.728 56.355 58.100 -0.028 0.000 1.059 231 Y CB 1.824 40.265 38.460 -0.032 0.000 1.234 231 Y HN 0.730 nan 8.280 nan 0.000 0.461 232 F N 4.138 123.470 119.950 -1.029 0.000 2.645 232 F HA 0.733 5.259 4.527 -0.001 0.000 0.310 232 F C -1.849 173.404 175.800 -0.911 0.000 1.102 232 F CA -1.198 56.370 58.000 -0.720 0.000 0.952 232 F CB 1.569 40.397 39.000 -0.287 0.000 1.326 232 F HN 0.505 nan 8.300 nan 0.000 0.456 233 R N 2.149 122.497 120.500 -0.254 0.000 2.628 233 R HA 0.710 5.050 4.340 -0.001 0.000 0.288 233 R C -2.113 174.177 176.300 -0.017 0.000 0.980 233 R CA -0.283 55.683 56.100 -0.223 0.000 0.891 233 R CB 1.705 31.986 30.300 -0.032 0.000 1.188 233 R HN 1.025 nan 8.270 nan 0.000 0.450 234 C N 3.155 122.388 119.300 -0.111 0.000 2.493 234 C HA 0.706 5.165 4.460 -0.001 0.000 0.326 234 C C -0.668 174.258 174.990 -0.106 0.000 1.200 234 C CA -0.534 58.462 59.018 -0.038 0.000 1.739 234 C CB 1.586 29.330 27.740 0.007 0.000 2.300 234 C HN 0.939 nan 8.230 nan 0.000 0.500 235 D N -0.225 120.152 120.400 -0.039 0.000 2.653 235 D HA 0.112 4.752 4.640 -0.001 0.000 0.258 235 D C -1.663 174.576 176.300 -0.101 0.000 1.252 235 D CA -0.518 53.542 54.000 0.100 0.000 0.777 235 D CB 0.792 41.857 40.800 0.441 0.000 1.339 235 D HN 0.662 nan 8.370 nan 0.000 0.422 236 W N 0.695 122.055 121.300 0.100 0.000 2.616 236 W HA 0.370 5.030 4.660 -0.002 0.000 0.419 236 W C 0.111 176.585 176.519 -0.075 0.000 0.835 236 W CA -0.681 56.684 57.345 0.034 0.000 2.483 236 W CB 0.090 29.556 29.460 0.010 0.000 1.289 236 W HN 0.236 nan 8.180 nan 0.000 0.755 237 F N -0.399 119.776 119.950 0.376 0.000 2.668 237 F HA 0.192 4.719 4.527 -0.001 0.000 0.301 237 F C 1.171 177.088 175.800 0.194 0.000 1.106 237 F CA -0.257 57.928 58.000 0.309 0.000 1.289 237 F CB -0.321 38.838 39.000 0.264 0.000 1.006 237 F HN -0.391 nan 8.300 nan 0.000 0.535 238 T N 4.977 119.692 114.554 0.269 0.000 2.871 238 T HA 0.046 4.396 4.350 -0.001 0.000 0.296 238 T C -1.960 172.815 174.700 0.125 0.000 0.998 238 T CA -0.549 61.642 62.100 0.151 0.000 1.162 238 T CB 0.273 69.182 68.868 0.069 0.000 0.947 238 T HN 0.010 nan 8.240 nan 0.000 0.536 239 P HA 0.352 nan 4.420 nan 0.000 0.278 239 P C 0.178 177.481 177.300 0.005 0.000 1.258 239 P CA -0.559 62.584 63.100 0.073 0.000 0.811 239 P CB 0.982 32.725 31.700 0.072 0.000 1.063 240 D N 0.681 121.078 120.400 -0.003 0.000 2.264 240 D HA -0.056 4.583 4.640 -0.001 0.000 0.208 240 D C 2.060 178.340 176.300 -0.033 0.000 0.966 240 D CA 1.368 55.342 54.000 -0.043 0.000 0.864 240 D CB -0.760 40.023 40.800 -0.028 0.000 0.933 240 D HN 0.615 nan 8.370 nan 0.000 0.499 241 G N 0.084 108.880 108.800 -0.007 0.000 2.598 241 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.215 241 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.215 241 G C 0.644 175.547 174.900 0.005 0.000 1.131 241 G CA -0.214 44.887 45.100 0.001 0.000 0.785 241 G HN 0.170 nan 8.290 nan 0.000 0.539 242 L N 1.975 123.197 121.223 -0.001 0.000 2.416 242 L HA 0.257 4.596 4.340 -0.001 0.000 0.272 242 L C 1.888 178.767 176.870 0.015 0.000 1.161 242 L CA 0.347 55.195 54.840 0.013 0.000 0.845 242 L CB 1.257 43.326 42.059 0.017 0.000 1.119 242 L HN 0.086 nan 8.230 nan 0.000 0.464 243 S N 3.086 118.812 115.700 0.044 0.000 2.555 243 S HA 0.074 4.543 4.470 -0.001 0.000 0.230 243 S C 0.415 175.077 174.600 0.103 0.000 0.978 243 S CA 0.368 58.605 58.200 0.063 0.000 0.934 243 S CB -0.779 62.459 63.200 0.065 0.000 0.766 243 S HN 0.594 nan 8.310 nan 0.000 0.533 244 V N -4.886 115.097 119.914 0.115 0.000 3.156 244 V HA 0.621 4.740 4.120 -0.001 0.000 0.310 244 V C 0.177 176.384 176.094 0.188 0.000 1.234 244 V CA -1.338 61.085 62.300 0.204 0.000 1.065 244 V CB 0.340 32.270 31.823 0.178 0.000 1.088 244 V HN 0.226 nan 8.190 nan 0.000 0.451 245 W N 0.914 122.192 121.300 -0.038 0.000 2.678 245 W HA 0.611 5.271 4.660 -0.000 0.000 0.256 245 W C 1.133 177.607 176.519 -0.075 0.000 1.280 245 W CA 0.972 58.296 57.345 -0.034 0.000 1.345 245 W CB -0.076 29.366 29.460 -0.031 0.000 1.118 245 W HN 1.093 nan 8.180 nan 0.000 0.629 246 G N -0.328 108.498 108.800 0.044 0.000 2.752 246 G HA2 0.174 4.133 3.960 -0.001 0.000 0.298 246 G HA3 0.174 4.133 3.960 -0.001 0.000 0.298 246 G C -1.853 173.077 174.900 0.050 0.000 1.434 246 G CA -0.785 44.286 45.100 -0.048 0.000 1.004 246 G HN -0.244 nan 8.290 nan 0.000 0.560 247 D N 1.501 121.945 120.400 0.073 0.000 2.713 247 D HA 0.377 5.017 4.640 -0.001 0.000 0.229 247 D C 1.137 177.513 176.300 0.127 0.000 1.136 247 D CA 0.051 54.125 54.000 0.123 0.000 1.010 247 D CB -0.147 40.706 40.800 0.088 0.000 1.084 247 D HN 0.566 nan 8.370 nan 0.000 0.495 248 G N 2.154 111.092 108.800 0.229 0.000 2.378 248 G HA2 0.422 4.381 3.960 -0.001 0.000 0.255 248 G HA3 0.422 4.381 3.960 -0.001 0.000 0.255 248 G C -0.002 174.937 174.900 0.065 0.000 1.270 248 G CA -0.488 44.718 45.100 0.177 0.000 0.876 248 G HN 0.357 nan 8.290 nan 0.000 0.521 249 R N 0.563 121.093 120.500 0.049 0.000 2.764 249 R HA 0.604 4.943 4.340 -0.001 0.000 0.270 249 R C -1.856 174.462 176.300 0.030 0.000 1.014 249 R CA -1.000 55.115 56.100 0.024 0.000 0.904 249 R CB 2.246 32.575 30.300 0.048 0.000 1.236 249 R HN 0.430 nan 8.270 nan 0.000 0.466 250 L N 0.136 121.365 121.223 0.010 0.000 2.464 250 L HA 0.469 4.808 4.340 -0.001 0.000 0.266 250 L C -1.293 175.576 176.870 -0.002 0.000 0.965 250 L CA 0.058 54.898 54.840 0.000 0.000 0.833 250 L CB 2.609 44.629 42.059 -0.064 0.000 1.296 250 L HN 0.586 nan 8.230 nan 0.000 0.405 251 T N 6.070 120.643 114.554 0.032 0.000 2.794 251 T HA 0.663 5.013 4.350 -0.001 0.000 0.280 251 T C -0.291 174.425 174.700 0.026 0.000 0.987 251 T CA -0.049 62.085 62.100 0.056 0.000 0.993 251 T CB 0.853 69.772 68.868 0.084 0.000 0.939 251 T HN 0.425 nan 8.240 nan 0.000 0.449 252 I N 3.809 124.390 120.570 0.019 0.000 2.382 252 I HA 0.352 4.521 4.170 -0.001 0.000 0.285 252 I C -0.736 175.437 176.117 0.094 0.000 1.007 252 I CA -0.874 60.428 61.300 0.003 0.000 1.142 252 I CB 1.419 39.347 38.000 -0.120 0.000 1.289 252 I HN 0.309 nan 8.210 nan 0.000 0.453 253 L N 6.710 127.989 121.223 0.094 0.000 2.276 253 L HA 0.793 5.132 4.340 -0.001 0.000 0.286 253 L C 0.267 177.194 176.870 0.094 0.000 1.061 253 L CA 0.380 55.280 54.840 0.100 0.000 0.807 253 L CB 0.982 43.070 42.059 0.048 0.000 1.177 253 L HN 0.617 nan 8.230 nan 0.000 0.429 254 G N 1.501 110.368 108.800 0.111 0.000 2.568 254 G HA2 0.422 4.382 3.960 -0.001 0.000 0.313 254 G HA3 0.422 4.382 3.960 -0.001 0.000 0.313 254 G C 0.561 175.506 174.900 0.076 0.000 1.227 254 G CA 0.192 45.342 45.100 0.083 0.000 0.979 254 G HN 0.716 nan 8.290 nan 0.000 0.486 255 T N -2.340 112.247 114.554 0.056 0.000 2.995 255 T HA 0.025 4.374 4.350 -0.001 0.000 0.269 255 T C 0.941 175.672 174.700 0.051 0.000 1.091 255 T CA 1.361 63.489 62.100 0.047 0.000 1.128 255 T CB 0.154 69.042 68.868 0.034 0.000 0.891 255 T HN 0.380 nan 8.240 nan 0.000 0.492 256 E N 0.617 120.851 120.200 0.056 0.000 2.630 256 E HA 0.439 4.788 4.350 -0.001 0.000 0.218 256 E C 0.739 177.381 176.600 0.071 0.000 0.977 256 E CA 0.070 56.503 56.400 0.054 0.000 1.038 256 E CB 1.320 31.041 29.700 0.036 0.000 1.051 256 E HN 0.674 nan 8.360 nan 0.000 0.487 257 G N 0.892 109.755 108.800 0.105 0.000 2.315 257 G HA2 0.336 4.295 3.960 -0.001 0.000 0.294 257 G HA3 0.336 4.295 3.960 -0.001 0.000 0.294 257 G C -1.970 173.064 174.900 0.223 0.000 1.300 257 G CA -0.647 44.533 45.100 0.134 0.000 0.843 257 G HN 0.055 nan 8.290 nan 0.000 0.527 258 Y N -1.767 118.557 120.300 0.040 0.000 2.638 258 Y HA 0.855 5.405 4.550 -0.001 0.000 0.335 258 Y C -1.157 174.775 175.900 0.054 0.000 1.155 258 Y CA -1.808 56.314 58.100 0.036 0.000 1.046 258 Y CB 1.233 39.712 38.460 0.031 0.000 1.303 258 Y HN 0.609 nan 8.280 nan 0.000 0.460 259 I N 1.940 122.574 120.570 0.108 0.000 2.545 259 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 259 I C -0.954 175.241 176.117 0.131 0.000 1.040 259 I CA -0.792 60.537 61.300 0.049 0.000 1.068 259 I CB 2.225 40.229 38.000 0.007 0.000 1.251 259 I HN 0.767 nan 8.210 nan 0.000 0.424 260 E N 6.946 127.243 120.200 0.160 0.000 2.199 260 E HA 0.548 4.897 4.350 -0.001 0.000 0.265 260 E C -1.469 175.240 176.600 0.182 0.000 0.882 260 E CA -0.625 55.879 56.400 0.174 0.000 0.759 260 E CB 1.651 31.465 29.700 0.191 0.000 1.148 260 E HN 0.494 nan 8.360 nan 0.000 0.412 261 I N 4.772 125.397 120.570 0.093 0.000 2.355 261 I HA 0.357 4.526 4.170 -0.001 0.000 0.288 261 I C 0.035 176.181 176.117 0.048 0.000 0.999 261 I CA -0.674 60.663 61.300 0.062 0.000 1.163 261 I CB 1.295 39.285 38.000 -0.018 0.000 1.316 261 I HN 0.324 nan 8.210 nan 0.000 0.454 262 R N 6.145 126.694 120.500 0.082 0.000 2.369 262 R HA 0.273 4.612 4.340 -0.001 0.000 0.310 262 R C 0.563 176.830 176.300 -0.056 0.000 1.141 262 R CA -0.439 55.691 56.100 0.050 0.000 1.116 262 R CB 0.980 31.364 30.300 0.140 0.000 1.135 262 R HN 0.585 nan 8.270 nan 0.000 0.529 263 K N 0.982 121.252 120.400 -0.217 0.000 2.062 263 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 263 K C 0.644 176.938 176.600 -0.509 0.000 1.051 263 K CA 1.531 57.512 56.287 -0.509 0.000 0.941 263 K CB 0.210 32.089 32.500 -1.036 0.000 0.719 263 K HN 0.448 nan 8.250 nan 0.000 0.440 264 Y N -1.374 118.947 120.300 0.035 0.000 2.535 264 Y HA 0.275 4.824 4.550 -0.001 0.000 0.264 264 Y C 0.215 176.144 175.900 0.049 0.000 1.087 264 Y CA -0.501 57.622 58.100 0.038 0.000 1.285 264 Y CB 1.139 39.619 38.460 0.033 0.000 1.200 264 Y HN -0.238 nan 8.280 nan 0.000 0.514 265 V N 0.227 120.238 119.914 0.161 0.000 2.924 265 V HA 0.384 4.504 4.120 -0.001 0.000 0.300 265 V C -2.034 174.119 176.094 0.099 0.000 1.227 265 V CA -0.774 61.601 62.300 0.124 0.000 0.954 265 V CB 2.138 34.039 31.823 0.129 0.000 1.055 265 V HN -0.005 nan 8.190 nan 0.000 0.429 266 D N 5.636 126.091 120.400 0.092 0.000 2.427 266 D HA 0.383 5.022 4.640 -0.001 0.000 0.226 266 D C 0.041 176.386 176.300 0.076 0.000 1.076 266 D CA -0.141 53.918 54.000 0.099 0.000 0.849 266 D CB 1.049 41.924 40.800 0.125 0.000 1.052 266 D HN 0.614 nan 8.370 nan 0.000 0.515 267 L N 3.422 124.682 121.223 0.063 0.000 2.601 267 L HA -0.028 4.312 4.340 -0.001 0.000 0.277 267 L C 1.603 178.498 176.870 0.043 0.000 1.219 267 L CA 0.760 55.630 54.840 0.050 0.000 0.915 267 L CB 0.007 42.090 42.059 0.039 0.000 1.160 267 L HN 0.771 nan 8.230 nan 0.000 0.494 268 T N -0.421 114.157 114.554 0.040 0.000 6.974 268 T HA -0.228 4.121 4.350 -0.001 0.000 0.287 268 T C 1.061 175.783 174.700 0.036 0.000 2.146 268 T CA 1.307 63.427 62.100 0.034 0.000 3.451 268 T CB -0.859 68.025 68.868 0.026 0.000 1.630 268 T HN 0.730 nan 8.240 nan 0.000 1.173 269 R N 1.403 121.929 120.500 0.044 0.000 2.335 269 R HA 0.496 4.836 4.340 -0.001 0.000 0.210 269 R C 2.035 178.360 176.300 0.040 0.000 0.892 269 R CA 0.715 56.841 56.100 0.043 0.000 1.048 269 R CB -0.163 30.171 30.300 0.056 0.000 1.067 269 R HN 1.315 nan 8.270 nan 0.000 0.524 270 G N 2.405 111.232 108.800 0.045 0.000 2.323 270 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.292 270 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.292 270 G C -0.373 174.551 174.900 0.040 0.000 1.040 270 G CA 0.526 45.652 45.100 0.043 0.000 0.942 270 G HN 0.355 nan 8.290 nan 0.000 0.506 271 E N -0.635 119.593 120.200 0.046 0.000 2.340 271 E HA 0.629 4.978 4.350 -0.001 0.000 0.273 271 E C -0.030 176.600 176.600 0.049 0.000 0.891 271 E CA -0.305 56.118 56.400 0.037 0.000 0.757 271 E CB 2.047 31.761 29.700 0.024 0.000 1.231 271 E HN 0.462 nan 8.360 nan 0.000 0.439 272 S N 1.494 117.219 115.700 0.041 0.000 2.715 272 S HA 0.431 4.901 4.470 -0.001 0.000 0.307 272 S C 0.157 174.757 174.600 0.001 0.000 1.119 272 S CA -0.804 57.423 58.200 0.044 0.000 0.937 272 S CB 1.071 64.317 63.200 0.078 0.000 1.150 272 S HN 0.612 nan 8.310 nan 0.000 0.521 273 N N -0.389 118.293 118.700 -0.030 0.000 2.714 273 N HA -0.107 4.633 4.740 -0.001 0.000 0.253 273 N C -1.092 174.378 175.510 -0.066 0.000 1.024 273 N CA 0.631 53.644 53.050 -0.062 0.000 0.726 273 N CB -1.287 37.169 38.487 -0.052 0.000 0.908 273 N HN 0.577 nan 8.380 nan 0.000 0.542 274 V N 0.594 120.484 119.914 -0.039 0.000 2.435 274 V HA 0.525 4.644 4.120 -0.001 0.000 0.290 274 V C 0.696 176.760 176.094 -0.051 0.000 1.030 274 V CA -0.739 61.517 62.300 -0.075 0.000 0.881 274 V CB 2.329 34.135 31.823 -0.028 0.000 0.983 274 V HN -0.003 nan 8.190 nan 0.000 0.445 275 V N 5.008 124.854 119.914 -0.113 0.000 2.495 275 V HA 0.495 4.615 4.120 -0.001 0.000 0.298 275 V C -1.125 174.931 176.094 -0.063 0.000 1.031 275 V CA -0.748 61.576 62.300 0.040 0.000 0.871 275 V CB 1.645 33.578 31.823 0.182 0.000 0.988 275 V HN 0.741 nan 8.190 nan 0.000 0.432 276 Y N 4.724 125.111 120.300 0.145 0.000 2.341 276 Y HA 0.715 5.265 4.550 -0.001 0.000 0.337 276 Y C -0.224 175.715 175.900 0.065 0.000 1.014 276 Y CA -0.795 57.361 58.100 0.093 0.000 1.111 276 Y CB 1.829 40.301 38.460 0.019 0.000 1.194 276 Y HN 0.530 nan 8.280 nan 0.000 0.462 277 L N 4.374 125.708 121.223 0.185 0.000 2.356 277 L HA 0.811 5.150 4.340 -0.001 0.000 0.277 277 L C -1.553 175.277 176.870 -0.066 0.000 0.996 277 L CA -0.753 54.129 54.840 0.070 0.000 0.822 277 L CB 1.570 43.775 42.059 0.244 0.000 1.256 277 L HN 0.396 nan 8.230 nan 0.000 0.413 278 V N 5.680 125.428 119.914 -0.278 0.000 2.444 278 V HA 0.661 4.781 4.120 -0.001 0.000 0.294 278 V C -0.484 175.531 176.094 -0.132 0.000 1.022 278 V CA -0.499 61.645 62.300 -0.259 0.000 0.850 278 V CB 1.297 32.828 31.823 -0.488 0.000 0.992 278 V HN 0.990 nan 8.190 nan 0.000 0.426 279 N N 3.345 122.026 118.700 -0.032 0.000 3.439 279 N HA 0.439 5.178 4.740 -0.001 0.000 0.343 279 N C 1.131 176.656 175.510 0.025 0.000 1.597 279 N CA -0.034 53.022 53.050 0.010 0.000 0.733 279 N CB 0.714 39.211 38.487 0.017 0.000 1.973 279 N HN 0.400 nan 8.380 nan 0.000 0.646 280 G N -0.723 108.093 108.800 0.027 0.000 2.471 280 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.219 280 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.219 280 G C 0.907 175.820 174.900 0.022 0.000 1.125 280 G CA 0.706 45.822 45.100 0.027 0.000 0.775 280 G HN 0.414 nan 8.290 nan 0.000 0.548 281 K N -0.135 120.276 120.400 0.019 0.000 2.202 281 K HA 0.298 4.617 4.320 -0.001 0.000 0.201 281 K C 1.218 177.824 176.600 0.011 0.000 1.051 281 K CA 0.941 57.237 56.287 0.015 0.000 0.977 281 K CB 0.405 32.915 32.500 0.017 0.000 0.792 281 K HN 0.369 nan 8.250 nan 0.000 0.469 282 G N 0.315 109.121 108.800 0.009 0.000 2.335 282 G HA2 0.194 4.154 3.960 -0.001 0.000 0.291 282 G HA3 0.194 4.154 3.960 -0.001 0.000 0.291 282 G C -1.812 173.085 174.900 -0.006 0.000 1.261 282 G CA -0.817 44.285 45.100 0.003 0.000 0.871 282 G HN -0.036 nan 8.290 nan 0.000 0.491 283 E N 0.406 120.601 120.200 -0.008 0.000 2.151 283 E HA 0.528 4.878 4.350 -0.001 0.000 0.275 283 E C -0.718 175.864 176.600 -0.029 0.000 0.936 283 E CA -0.286 56.110 56.400 -0.006 0.000 0.777 283 E CB 1.960 31.672 29.700 0.021 0.000 1.108 283 E HN 0.383 nan 8.360 nan 0.000 0.401 284 Q N 1.956 121.727 119.800 -0.049 0.000 2.375 284 Q HA 0.464 4.804 4.340 -0.001 0.000 0.271 284 Q C -0.927 174.911 176.000 -0.270 0.000 1.074 284 Q CA -0.822 54.854 55.803 -0.212 0.000 0.808 284 Q CB 3.095 31.653 28.738 -0.300 0.000 1.327 284 Q HN 0.295 nan 8.270 nan 0.000 0.441 285 R N 1.864 122.089 120.500 -0.458 0.000 2.562 285 R HA 0.621 4.960 4.340 -0.001 0.000 0.298 285 R C -1.596 174.325 176.300 -0.631 0.000 0.961 285 R CA -0.276 55.491 56.100 -0.554 0.000 0.881 285 R CB 0.906 30.947 30.300 -0.432 0.000 1.159 285 R HN 0.458 nan 8.270 nan 0.000 0.450 286 F N 0.837 120.588 119.950 -0.331 0.000 2.551 286 F HA 0.338 4.864 4.527 -0.001 0.000 0.316 286 F C 0.119 175.706 175.800 -0.354 0.000 1.089 286 F CA -0.805 57.005 58.000 -0.315 0.000 0.915 286 F CB 2.669 41.425 39.000 -0.406 0.000 1.186 286 F HN 0.445 nan 8.300 nan 0.000 0.456 287 T N -0.595 113.888 114.554 -0.118 0.000 3.250 287 T HA 0.313 4.662 4.350 -0.001 0.000 0.391 287 T C -2.080 172.515 174.700 -0.175 0.000 1.502 287 T CA -1.390 60.624 62.100 -0.143 0.000 1.320 287 T CB 0.647 69.456 68.868 -0.097 0.000 1.102 287 T HN 0.418 nan 8.240 nan 0.000 0.610 288 P HA 0.299 nan 4.420 nan 0.000 0.255 288 P C 0.580 177.787 177.300 -0.155 0.000 1.248 288 P CA -0.272 62.635 63.100 -0.322 0.000 0.807 288 P CB -0.163 31.092 31.700 -0.742 0.000 1.150 289 A N 0.685 123.442 122.820 -0.105 0.000 2.567 289 A HA 0.379 4.699 4.320 -0.001 0.000 0.240 289 A C 1.590 179.158 177.584 -0.026 0.000 1.053 289 A CA 0.897 52.906 52.037 -0.046 0.000 0.755 289 A CB -1.024 17.960 19.000 -0.027 0.000 0.978 289 A HN 0.404 nan 8.150 nan 0.000 0.507 290 G N 1.110 109.908 108.800 -0.004 0.000 2.225 290 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 290 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 290 G C 1.047 175.953 174.900 0.011 0.000 0.988 290 G CA 1.065 46.170 45.100 0.007 0.000 0.625 290 G HN 2.213 nan 8.290 nan 0.000 0.527 291 S N -0.793 114.910 115.700 0.005 0.000 2.554 291 S HA 0.625 5.094 4.470 -0.001 0.000 0.226 291 S C 0.427 175.054 174.600 0.045 0.000 0.980 291 S CA 0.469 58.681 58.200 0.019 0.000 0.939 291 S CB 0.903 64.108 63.200 0.009 0.000 0.832 291 S HN 0.854 nan 8.310 nan 0.000 0.486 292 V N 2.155 122.100 119.914 0.051 0.000 2.435 292 V HA 0.393 4.512 4.120 -0.001 0.000 0.290 292 V C 0.206 176.340 176.094 0.067 0.000 1.030 292 V CA -0.943 61.405 62.300 0.079 0.000 0.881 292 V CB 1.572 33.449 31.823 0.091 0.000 0.983 292 V HN 0.476 nan 8.190 nan 0.000 0.445 293 E N 3.883 124.122 120.200 0.065 0.000 2.417 293 E HA 0.119 4.468 4.350 -0.001 0.000 0.261 293 E C -0.291 176.351 176.600 0.070 0.000 1.000 293 E CA -0.198 56.237 56.400 0.058 0.000 0.919 293 E CB 0.436 30.163 29.700 0.046 0.000 0.955 293 E HN 0.471 nan 8.360 nan 0.000 0.455 294 R N 3.539 124.089 120.500 0.084 0.000 2.505 294 R HA 0.241 4.581 4.340 -0.001 0.000 0.284 294 R C 0.386 176.770 176.300 0.140 0.000 1.324 294 R CA -0.069 56.103 56.100 0.121 0.000 1.432 294 R CB 1.075 31.460 30.300 0.141 0.000 1.107 294 R HN 0.520 nan 8.270 nan 0.000 0.587 295 A N 1.966 124.854 122.820 0.114 0.000 2.119 295 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 295 A C 1.555 179.188 177.584 0.082 0.000 1.152 295 A CA 0.403 52.489 52.037 0.081 0.000 0.708 295 A CB -0.267 18.760 19.000 0.045 0.000 0.805 295 A HN 0.676 nan 8.150 nan 0.000 0.460 296 F N -0.004 119.946 119.950 0.000 0.000 2.046 296 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 296 F C 1.836 177.546 175.800 -0.151 0.000 1.123 296 F CA 2.033 59.964 58.000 -0.115 0.000 1.199 296 F CB -0.415 38.452 39.000 -0.222 0.000 0.972 296 F HN 0.243 nan 8.300 nan 0.000 0.474 297 F N 0.294 120.245 119.950 0.001 0.000 2.113 297 F HA -0.044 4.482 4.527 -0.001 0.000 0.297 297 F C -0.436 175.269 175.800 -0.158 0.000 1.103 297 F CA 1.363 59.291 58.000 -0.121 0.000 1.248 297 F CB -2.218 36.792 39.000 0.016 0.000 0.999 297 F HN 0.018 nan 8.300 nan 0.000 0.475 298 P HA -0.124 nan 4.420 nan 0.000 0.216 298 P C 0.922 178.164 177.300 -0.096 0.000 1.153 298 P CA 1.628 64.720 63.100 -0.014 0.000 0.848 298 P CB 0.012 31.719 31.700 0.012 0.000 0.787 299 D N -1.858 118.463 120.400 -0.133 0.000 2.183 299 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 299 D C 1.585 177.746 176.300 -0.232 0.000 0.969 299 D CA 0.738 54.642 54.000 -0.160 0.000 0.842 299 D CB -0.857 39.862 40.800 -0.135 0.000 0.957 299 D HN 0.075 nan 8.370 nan 0.000 0.484 300 F N 1.220 120.835 119.950 -0.559 0.000 2.102 300 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 300 F C 1.953 177.524 175.800 -0.383 0.000 1.105 300 F CA 1.093 58.721 58.000 -0.619 0.000 1.239 300 F CB -0.352 38.006 39.000 -1.070 0.000 0.991 300 F HN -0.107 nan 8.300 nan 0.000 0.474 301 L N -0.100 120.864 121.223 -0.432 0.000 2.046 301 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 301 L C 2.706 179.386 176.870 -0.318 0.000 1.077 301 L CA 1.598 56.194 54.840 -0.407 0.000 0.747 301 L CB -0.726 41.208 42.059 -0.207 0.000 0.896 301 L HN 0.099 nan 8.230 nan 0.000 0.432 302 R N 0.268 120.630 120.500 -0.231 0.000 2.096 302 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 302 R C 1.821 178.002 176.300 -0.198 0.000 1.127 302 R CA 1.762 57.757 56.100 -0.174 0.000 0.968 302 R CB -0.094 30.133 30.300 -0.121 0.000 0.861 302 R HN 0.310 nan 8.270 nan 0.000 0.440 303 D N 0.011 120.260 120.400 -0.252 0.000 2.144 303 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 303 D C 1.872 178.010 176.300 -0.270 0.000 0.984 303 D CA 1.177 55.040 54.000 -0.228 0.000 0.834 303 D CB -0.454 40.218 40.800 -0.214 0.000 0.955 303 D HN 0.314 nan 8.370 nan 0.000 0.465 304 C N 0.664 119.704 119.300 -0.433 0.000 2.422 304 C HA -0.064 4.395 4.460 -0.001 0.000 0.279 304 C C 2.596 177.460 174.990 -0.210 0.000 1.305 304 C CA 0.402 59.197 59.018 -0.372 0.000 1.757 304 C CB -0.737 26.697 27.740 -0.510 0.000 1.962 304 C HN 0.347 nan 8.230 nan 0.000 0.499 305 R N 0.429 120.818 120.500 -0.186 0.000 2.080 305 R HA -0.026 4.313 4.340 -0.001 0.000 0.222 305 R C 1.851 178.097 176.300 -0.091 0.000 1.107 305 R CA 1.022 57.051 56.100 -0.119 0.000 0.980 305 R CB -0.194 30.043 30.300 -0.106 0.000 0.879 305 R HN 0.633 nan 8.270 nan 0.000 0.439 306 E N -0.074 120.068 120.200 -0.095 0.000 2.460 306 E HA 0.100 4.449 4.350 -0.001 0.000 0.200 306 E C -0.136 176.428 176.600 -0.059 0.000 1.011 306 E CA -0.196 56.163 56.400 -0.069 0.000 0.912 306 E CB 0.697 30.357 29.700 -0.067 0.000 0.953 306 E HN 0.054 nan 8.360 nan 0.000 0.494 307 R N 0.377 120.833 120.500 -0.072 0.000 3.872 307 R HA -0.119 4.220 4.340 -0.001 0.000 0.341 307 R C 0.212 176.489 176.300 -0.038 0.000 1.172 307 R CA 1.311 57.380 56.100 -0.051 0.000 0.901 307 R CB -3.414 26.868 30.300 -0.030 0.000 1.422 307 R HN 0.417 nan 8.270 nan 0.000 0.523 308 T N -1.321 113.203 114.554 -0.051 0.000 2.770 308 T HA 0.474 4.824 4.350 -0.001 0.000 0.281 308 T C 0.816 175.497 174.700 -0.032 0.000 0.981 308 T CA -0.234 61.843 62.100 -0.038 0.000 0.955 308 T CB 1.503 70.344 68.868 -0.045 0.000 1.060 308 T HN 0.349 nan 8.240 nan 0.000 0.531 309 E N -0.319 119.872 120.200 -0.015 0.000 4.017 309 E HA 0.259 4.609 4.350 -0.001 0.000 0.205 309 E C -0.043 176.557 176.600 0.001 0.000 1.054 309 E CA -0.745 55.658 56.400 0.004 0.000 1.398 309 E CB -0.122 29.596 29.700 0.030 0.000 1.164 309 E HN 0.374 nan 8.360 nan 0.000 0.445 310 N N 1.190 119.876 118.700 -0.024 0.000 2.381 310 N HA -0.049 4.691 4.740 -0.001 0.000 0.182 310 N C 0.914 176.411 175.510 -0.021 0.000 1.025 310 N CA 0.931 53.966 53.050 -0.025 0.000 0.888 310 N CB 0.053 38.517 38.487 -0.039 0.000 0.965 310 N HN 0.496 nan 8.380 nan 0.000 0.438 314 Q N 1.998 121.821 119.800 0.039 0.000 2.119 314 Q HA 0.054 4.393 4.340 -0.001 0.000 0.201 314 Q C 1.863 177.804 176.000 -0.098 0.000 0.972 314 Q CA 2.579 58.332 55.803 -0.085 0.000 0.847 314 Q CB -0.604 28.098 28.738 -0.059 0.000 0.903 314 Q HN 0.778 nan 8.270 nan 0.000 0.433 315 S N -0.601 115.147 115.700 0.079 0.000 2.368 315 S HA -0.185 4.284 4.470 -0.001 0.000 0.225 315 S C 1.633 176.338 174.600 0.176 0.000 1.030 315 S CA 1.310 59.614 58.200 0.173 0.000 0.999 315 S CB -0.541 62.751 63.200 0.154 0.000 0.844 315 S HN 0.664 nan 8.310 nan 0.000 0.459 316 H N 1.419 120.520 119.070 0.052 0.000 2.353 316 H HA 0.060 4.616 4.556 -0.001 0.000 0.300 316 H C 1.819 177.188 175.328 0.069 0.000 1.090 316 H CA 1.630 57.704 56.048 0.042 0.000 1.327 316 H CB -0.411 29.359 29.762 0.012 0.000 1.383 316 H HN 0.337 nan 8.280 nan 0.000 0.508 317 I N -0.475 120.111 120.570 0.027 0.000 2.163 317 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 317 I C 1.659 177.864 176.117 0.147 0.000 1.085 317 I CA 1.139 62.483 61.300 0.073 0.000 1.347 317 I CB -0.325 37.714 38.000 0.065 0.000 1.044 317 I HN 0.216 nan 8.210 nan 0.000 0.408 318 F N 0.965 121.001 119.950 0.144 0.000 2.186 318 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 318 F C 2.459 178.291 175.800 0.053 0.000 1.090 318 F CA 1.152 59.211 58.000 0.098 0.000 1.307 318 F CB -0.816 38.221 39.000 0.061 0.000 1.019 318 F HN -0.050 nan 8.300 nan 0.000 0.489 319 K N 0.897 121.419 120.400 0.203 0.000 2.057 319 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 319 K C 2.136 178.775 176.600 0.066 0.000 1.050 319 K CA 1.397 57.752 56.287 0.114 0.000 0.935 319 K CB -0.725 31.827 32.500 0.086 0.000 0.715 319 K HN 0.078 nan 8.250 nan 0.000 0.439 320 A N -0.190 122.616 122.820 -0.023 0.000 1.902 320 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 320 A C 2.250 179.888 177.584 0.090 0.000 1.181 320 A CA 2.346 54.367 52.037 -0.025 0.000 0.623 320 A CB -1.205 17.677 19.000 -0.197 0.000 0.818 320 A HN 0.453 nan 8.150 nan 0.000 0.443 321 T N -0.524 114.127 114.554 0.162 0.000 2.674 321 T HA -0.171 4.179 4.350 -0.001 0.000 0.265 321 T C 1.884 176.655 174.700 0.119 0.000 1.039 321 T CA 1.492 63.698 62.100 0.176 0.000 1.150 321 T CB -0.295 68.734 68.868 0.268 0.000 0.864 321 T HN 0.694 nan 8.240 nan 0.000 0.427 322 E N 0.731 120.998 120.200 0.111 0.000 2.049 322 E HA -0.157 4.192 4.350 -0.001 0.000 0.198 322 E C 2.195 178.835 176.600 0.067 0.000 1.007 322 E CA 1.156 57.597 56.400 0.069 0.000 0.809 322 E CB -0.261 29.476 29.700 0.062 0.000 0.749 322 E HN 0.432 nan 8.360 nan 0.000 0.450 323 L N 0.908 122.181 121.223 0.083 0.000 2.131 323 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 323 L C 2.853 179.776 176.870 0.088 0.000 1.092 323 L CA 1.294 56.187 54.840 0.089 0.000 0.759 323 L CB -0.447 41.684 42.059 0.120 0.000 0.903 323 L HN 0.251 nan 8.230 nan 0.000 0.435 324 S N 0.041 115.790 115.700 0.083 0.000 2.382 324 S HA -0.148 4.322 4.470 -0.001 0.000 0.228 324 S C 1.880 176.519 174.600 0.065 0.000 1.027 324 S CA 1.000 59.246 58.200 0.078 0.000 0.991 324 S CB -0.561 62.673 63.200 0.057 0.000 0.823 324 S HN 0.385 nan 8.310 nan 0.000 0.469 325 I N 1.243 121.844 120.570 0.052 0.000 2.333 325 I HA -0.047 4.122 4.170 -0.001 0.000 0.246 325 I C 2.431 178.565 176.117 0.027 0.000 1.106 325 I CA 0.794 62.113 61.300 0.032 0.000 1.411 325 I CB -0.393 37.620 38.000 0.023 0.000 1.082 325 I HN 0.243 nan 8.210 nan 0.000 0.420 326 L N 0.716 121.960 121.223 0.034 0.000 2.042 326 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 326 L C 2.866 179.754 176.870 0.030 0.000 1.076 326 L CA 1.536 56.393 54.840 0.029 0.000 0.749 326 L CB -0.769 41.311 42.059 0.035 0.000 0.893 326 L HN 0.267 nan 8.230 nan 0.000 0.432 327 A N -0.531 122.317 122.820 0.047 0.000 1.877 327 A HA -0.285 4.034 4.320 -0.001 0.000 0.216 327 A C 2.209 179.810 177.584 0.028 0.000 1.186 327 A CA 1.882 53.944 52.037 0.043 0.000 0.620 327 A CB -0.557 18.498 19.000 0.092 0.000 0.822 327 A HN 0.402 nan 8.150 nan 0.000 0.443 328 Q N -0.186 119.635 119.800 0.035 0.000 2.084 328 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 328 Q C 2.175 178.177 176.000 0.003 0.000 0.978 328 Q CA 2.183 57.996 55.803 0.017 0.000 0.844 328 Q CB -0.379 28.366 28.738 0.011 0.000 0.898 328 Q HN 0.727 nan 8.270 nan 0.000 0.426 329 Q N -1.011 118.791 119.800 0.003 0.000 2.170 329 Q HA -0.081 4.259 4.340 -0.001 0.000 0.203 329 Q C 1.684 177.684 176.000 0.000 0.000 0.976 329 Q CA 1.358 57.159 55.803 -0.002 0.000 0.858 329 Q CB -0.116 28.622 28.738 -0.001 0.000 0.907 329 Q HN 0.496 nan 8.270 nan 0.000 0.433 330 A N 0.609 123.431 122.820 0.004 0.000 2.218 330 A HA 0.317 4.637 4.320 -0.001 0.000 0.209 330 A C 0.975 178.561 177.584 0.002 0.000 1.168 330 A CA 0.319 52.358 52.037 0.003 0.000 0.804 330 A CB -0.014 18.989 19.000 0.005 0.000 0.834 330 A HN 0.253 nan 8.150 nan 0.000 0.482 331 A N 0.709 123.530 122.820 0.002 0.000 2.477 331 A HA 0.381 4.701 4.320 -0.001 0.000 0.246 331 A C 0.173 177.762 177.584 0.008 0.000 1.078 331 A CA -0.309 51.730 52.037 0.003 0.000 0.770 331 A CB -0.244 18.758 19.000 0.004 0.000 1.011 331 A HN 0.377 nan 8.150 nan 0.000 0.494 332 N N 1.224 119.932 118.700 0.014 0.000 2.430 332 N HA 0.125 4.864 4.740 -0.001 0.000 0.265 332 N C -0.269 175.251 175.510 0.017 0.000 1.100 332 N CA 0.088 53.147 53.050 0.015 0.000 0.961 332 N CB 0.560 39.059 38.487 0.020 0.000 1.075 332 N HN 0.563 nan 8.380 nan 0.000 0.478 333 K N 4.580 124.984 120.400 0.007 0.000 2.315 333 K HA 0.129 4.448 4.320 -0.001 0.000 0.291 333 K C 1.120 177.710 176.600 -0.016 0.000 1.074 333 K CA -0.154 56.132 56.287 -0.003 0.000 0.936 333 K CB -0.017 32.482 32.500 -0.003 0.000 1.049 333 K HN 0.727 nan 8.250 nan 0.000 0.471 334 I N 0.852 121.398 120.570 -0.040 0.000 3.783 334 I HA 0.332 4.501 4.170 -0.001 0.000 0.310 334 I C 0.364 176.412 176.117 -0.115 0.000 1.274 334 I CA -0.350 60.918 61.300 -0.054 0.000 1.294 334 I CB 0.534 38.521 38.000 -0.021 0.000 1.051 334 I HN 0.419 nan 8.210 nan 0.000 0.435 335 A N 0.000 122.711 122.820 -0.181 0.000 2.254 335 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 335 A CA 0.000 51.935 52.037 -0.170 0.000 0.836 335 A CB 0.000 18.767 19.000 -0.389 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486