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 2j1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEVYNKDGNK LDLYGKVDGL HYFSDNKDVD GDQTYMRLGF KGETQVTDQL DATA SEQUENCE TGYGQWEYQI QGNSAENENN SWTRVAFAGL KFQDVGSFDY GRNYGVVYDV DATA SEQUENCE TSWTDVLPEF GGDTYGSDNF MQQRGNGFAT YRNTDFFGLV DGLNFAVQYQ DATA SEQUENCE GKNGNPSGEG FTSGVTNNGR DALRQNGDGV GGSITYDYEG FGIGGAISSS DATA SEQUENCE KRTDAQNTAA YIGNGDRAET YTGGLKYDAN NIYLAAQYTQ TYNATRVGSL DATA SEQUENCE GWANKAQNFE AVAQYQFDFG LRPSLAYLQS KGKNLGRGYD DEDILKYVDV DATA SEQUENCE GATYYFNKNM STYVDYKINL LDDNQFTRDA GINTDNIVAL GLVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.711 177.584 0.212 0.000 1.274 1 A CA 0.000 52.190 52.037 0.255 0.000 0.836 1 A CB 0.000 19.188 19.000 0.312 0.000 0.831 2 E N 1.698 121.985 120.200 0.145 0.000 2.129 2 E HA 0.356 4.706 4.350 -0.001 0.000 0.283 2 E C 0.810 177.486 176.600 0.126 0.000 1.080 2 E CA 0.147 56.626 56.400 0.131 0.000 0.867 2 E CB 0.713 30.464 29.700 0.086 0.000 1.056 2 E HN 1.068 nan 8.360 nan 0.000 0.404 3 V N 2.864 122.871 119.914 0.156 0.000 3.621 3 V HA 0.301 4.421 4.120 -0.001 0.000 0.285 3 V C -0.326 175.889 176.094 0.202 0.000 1.346 3 V CA -0.171 62.217 62.300 0.147 0.000 1.104 3 V CB -0.522 31.384 31.823 0.139 0.000 0.913 3 V HN 0.590 nan 8.190 nan 0.000 0.432 4 Y N 1.115 121.438 120.300 0.039 0.000 2.436 4 Y HA 0.682 5.229 4.550 -0.005 0.000 0.327 4 Y C -1.312 174.605 175.900 0.028 0.000 1.138 4 Y CA -0.971 57.143 58.100 0.024 0.000 1.042 4 Y CB 1.762 40.229 38.460 0.012 0.000 1.302 4 Y HN 0.151 nan 8.280 nan 0.000 0.439 5 N N 5.593 124.006 118.700 -0.478 0.000 2.875 5 N HA 0.256 4.996 4.740 -0.001 0.000 0.253 5 N C -2.202 173.065 175.510 -0.406 0.000 1.296 5 N CA -0.350 52.525 53.050 -0.291 0.000 0.816 5 N CB 1.161 39.579 38.487 -0.116 0.000 1.504 5 N HN 0.800 nan 8.380 nan 0.000 0.582 6 K N 1.919 122.068 120.400 -0.417 0.000 2.557 6 K HA 0.222 4.541 4.320 -0.001 0.000 0.257 6 K C -1.099 175.440 176.600 -0.102 0.000 0.933 6 K CA -0.369 55.734 56.287 -0.308 0.000 0.820 6 K CB 0.910 33.104 32.500 -0.510 0.000 1.330 6 K HN 0.373 nan 8.250 nan 0.000 0.432 7 D N 2.759 123.130 120.400 -0.048 0.000 2.701 7 D HA -0.226 4.414 4.640 -0.001 0.000 0.235 7 D C 0.654 176.968 176.300 0.024 0.000 1.155 7 D CA 1.694 55.695 54.000 0.002 0.000 0.649 7 D CB -1.292 39.525 40.800 0.029 0.000 1.050 7 D HN 1.094 nan 8.370 nan 0.000 0.425 8 G N 0.129 108.936 108.800 0.012 0.000 2.184 8 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.264 8 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.264 8 G C 0.109 175.046 174.900 0.061 0.000 0.975 8 G CA 0.490 45.608 45.100 0.031 0.000 0.642 8 G HN 0.666 nan 8.290 nan 0.000 0.536 9 N N 0.186 118.942 118.700 0.093 0.000 2.430 9 N HA 0.538 5.278 4.740 -0.001 0.000 0.292 9 N C -0.595 175.017 175.510 0.171 0.000 1.051 9 N CA -0.409 52.736 53.050 0.158 0.000 0.917 9 N CB 0.630 39.259 38.487 0.237 0.000 1.164 9 N HN 0.254 nan 8.380 nan 0.000 0.484 10 K N 2.254 122.757 120.400 0.172 0.000 2.371 10 K HA 0.479 4.798 4.320 -0.001 0.000 0.251 10 K C -1.348 175.378 176.600 0.210 0.000 0.934 10 K CA -0.738 55.651 56.287 0.170 0.000 0.798 10 K CB 2.374 34.936 32.500 0.104 0.000 1.204 10 K HN 0.287 nan 8.250 nan 0.000 0.427 11 L N 2.027 123.394 121.223 0.240 0.000 2.376 11 L HA 0.366 4.705 4.340 -0.001 0.000 0.275 11 L C -1.620 175.378 176.870 0.213 0.000 0.987 11 L CA -0.250 54.712 54.840 0.204 0.000 0.828 11 L CB 1.740 43.883 42.059 0.139 0.000 1.249 11 L HN 0.685 nan 8.230 nan 0.000 0.409 12 D N 3.955 124.501 120.400 0.243 0.000 2.349 12 D HA 0.429 5.068 4.640 -0.001 0.000 0.232 12 D C -1.343 175.183 176.300 0.376 0.000 1.071 12 D CA -0.364 53.797 54.000 0.268 0.000 0.832 12 D CB 1.247 42.179 40.800 0.220 0.000 1.086 12 D HN 0.469 nan 8.370 nan 0.000 0.504 13 L N 6.175 127.612 121.223 0.357 0.000 2.280 13 L HA 0.489 4.829 4.340 -0.001 0.000 0.287 13 L C -1.542 175.606 176.870 0.464 0.000 1.023 13 L CA -0.509 54.562 54.840 0.385 0.000 0.819 13 L CB 0.320 42.575 42.059 0.326 0.000 1.212 13 L HN 0.476 nan 8.230 nan 0.000 0.420 14 Y N 3.066 123.445 120.300 0.131 0.000 2.634 14 Y HA 1.030 5.578 4.550 -0.003 0.000 0.340 14 Y C -0.077 175.438 175.900 -0.642 0.000 1.058 14 Y CA -0.729 57.185 58.100 -0.310 0.000 1.081 14 Y CB 1.514 39.859 38.460 -0.192 0.000 1.295 14 Y HN 0.795 nan 8.280 nan 0.000 0.487 15 G N 0.801 108.998 108.800 -1.004 0.000 2.313 15 G HA2 0.505 4.465 3.960 -0.001 0.000 0.296 15 G HA3 0.505 4.465 3.960 -0.001 0.000 0.296 15 G C -2.292 172.263 174.900 -0.576 0.000 1.356 15 G CA -0.892 43.767 45.100 -0.734 0.000 0.833 15 G HN 1.096 nan 8.290 nan 0.000 0.552 16 K N -1.774 118.490 120.400 -0.227 0.000 2.568 16 K HA 0.745 5.064 4.320 -0.001 0.000 0.273 16 K C -1.675 174.903 176.600 -0.036 0.000 0.951 16 K CA -1.036 55.194 56.287 -0.095 0.000 0.854 16 K CB 2.221 34.662 32.500 -0.098 0.000 1.424 16 K HN 0.625 nan 8.250 nan 0.000 0.427 17 V N 1.477 121.405 119.914 0.023 0.000 2.409 17 V HA 0.296 4.415 4.120 -0.001 0.000 0.291 17 V C -1.170 174.846 176.094 -0.130 0.000 1.020 17 V CA -0.494 61.776 62.300 -0.050 0.000 0.848 17 V CB 1.415 33.271 31.823 0.054 0.000 0.990 17 V HN 0.857 nan 8.190 nan 0.000 0.430 18 D N 4.174 124.361 120.400 -0.356 0.000 2.460 18 D HA 0.363 5.003 4.640 -0.001 0.000 0.232 18 D C 0.490 176.652 176.300 -0.229 0.000 1.079 18 D CA -0.172 53.626 54.000 -0.337 0.000 0.864 18 D CB 1.589 42.003 40.800 -0.643 0.000 1.048 18 D HN 0.673 nan 8.370 nan 0.000 0.523 19 G N 3.219 111.953 108.800 -0.110 0.000 2.396 19 G HA2 0.417 4.376 3.960 -0.001 0.000 0.292 19 G HA3 0.417 4.376 3.960 -0.001 0.000 0.292 19 G C -0.591 174.281 174.900 -0.045 0.000 1.106 19 G CA -0.131 44.933 45.100 -0.060 0.000 1.055 19 G HN 0.428 nan 8.290 nan 0.000 0.424 20 L N 2.348 123.571 121.223 -0.000 0.000 2.431 20 L HA 0.715 5.054 4.340 -0.001 0.000 0.266 20 L C -1.109 175.817 176.870 0.093 0.000 0.978 20 L CA -1.113 53.759 54.840 0.053 0.000 0.822 20 L CB 2.409 44.539 42.059 0.118 0.000 1.310 20 L HN 0.622 nan 8.230 nan 0.000 0.409 21 H N 2.804 121.898 119.070 0.041 0.000 2.771 21 H HA 0.612 5.167 4.556 -0.001 0.000 0.361 21 H C -1.666 173.722 175.328 0.100 0.000 1.108 21 H CA -0.348 55.672 56.048 -0.047 0.000 1.201 21 H CB 1.236 30.892 29.762 -0.176 0.000 1.681 21 H HN 0.482 nan 8.280 nan 0.000 0.534 22 Y N 3.952 123.949 120.300 -0.505 0.000 2.342 22 Y HA 0.324 4.873 4.550 -0.001 0.000 0.334 22 Y C -0.782 174.870 175.900 -0.414 0.000 1.067 22 Y CA -1.102 56.860 58.100 -0.229 0.000 1.128 22 Y CB 0.668 39.065 38.460 -0.105 0.000 1.200 22 Y HN 0.502 nan 8.280 nan 0.000 0.464 23 F N 1.479 121.588 119.950 0.265 0.000 2.449 23 F HA 0.563 5.089 4.527 -0.001 0.000 0.342 23 F C 0.192 176.077 175.800 0.140 0.000 1.127 23 F CA -0.478 57.644 58.000 0.203 0.000 0.975 23 F CB 1.943 41.051 39.000 0.179 0.000 1.146 23 F HN 0.300 nan 8.300 nan 0.000 0.444 24 S N 1.610 117.461 115.700 0.252 0.000 2.542 24 S HA 0.238 4.708 4.470 -0.001 0.000 0.276 24 S C -0.025 174.647 174.600 0.121 0.000 1.148 24 S CA -0.745 57.552 58.200 0.161 0.000 0.886 24 S CB 1.171 64.441 63.200 0.116 0.000 1.109 24 S HN 0.582 nan 8.310 nan 0.000 0.458 25 D N 1.796 122.252 120.400 0.093 0.000 2.263 25 D HA -0.043 4.597 4.640 -0.001 0.000 0.208 25 D C 0.535 176.863 176.300 0.047 0.000 0.971 25 D CA 1.009 55.049 54.000 0.067 0.000 0.867 25 D CB -0.174 40.658 40.800 0.053 0.000 0.929 25 D HN 0.477 nan 8.370 nan 0.000 0.492 26 N N 1.437 120.161 118.700 0.041 0.000 2.402 26 N HA -0.035 4.705 4.740 -0.001 0.000 0.252 26 N C 0.712 176.241 175.510 0.031 0.000 1.118 26 N CA -0.079 52.986 53.050 0.025 0.000 0.945 26 N CB 0.570 39.063 38.487 0.009 0.000 1.147 26 N HN -0.239 nan 8.380 nan 0.000 0.495 27 K N 1.927 122.340 120.400 0.022 0.000 2.439 27 K HA -0.022 4.297 4.320 -0.001 0.000 0.197 27 K C 0.249 176.850 176.600 0.002 0.000 1.041 27 K CA 0.539 56.835 56.287 0.016 0.000 0.970 27 K CB 0.309 32.817 32.500 0.014 0.000 0.773 27 K HN 0.559 nan 8.250 nan 0.000 0.479 28 D N 0.375 120.775 120.400 -0.000 0.000 2.269 28 D HA -0.094 4.546 4.640 -0.001 0.000 0.208 28 D C 1.726 178.022 176.300 -0.007 0.000 0.963 28 D CA 0.859 54.852 54.000 -0.012 0.000 0.864 28 D CB 0.280 41.069 40.800 -0.018 0.000 0.936 28 D HN 0.165 nan 8.370 nan 0.000 0.505 29 V N -1.828 118.103 119.914 0.028 0.000 3.621 29 V HA 0.136 4.255 4.120 -0.001 0.000 0.263 29 V C 0.487 176.633 176.094 0.088 0.000 1.272 29 V CA -0.337 62.015 62.300 0.086 0.000 1.080 29 V CB 0.031 31.979 31.823 0.209 0.000 0.816 29 V HN -0.238 nan 8.190 nan 0.000 0.451 30 D N 0.976 121.401 120.400 0.041 0.000 2.399 30 D HA 0.482 5.122 4.640 -0.001 0.000 0.241 30 D C 0.623 176.829 176.300 -0.156 0.000 1.133 30 D CA 2.247 56.241 54.000 -0.010 0.000 0.890 30 D CB 0.914 41.725 40.800 0.019 0.000 1.201 30 D HN 0.821 nan 8.370 nan 0.000 0.432 31 G N 2.739 111.308 108.800 -0.384 0.000 2.396 31 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.254 31 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.254 31 G C -0.833 173.567 174.900 -0.833 0.000 1.248 31 G CA -0.348 44.416 45.100 -0.561 0.000 1.033 31 G HN 0.733 nan 8.290 nan 0.000 0.502 32 D N 0.458 120.606 120.400 -0.420 0.000 2.450 32 D HA 0.418 5.058 4.640 -0.001 0.000 0.247 32 D C 1.070 177.219 176.300 -0.251 0.000 1.162 32 D CA 0.475 54.340 54.000 -0.225 0.000 0.879 32 D CB 0.663 41.434 40.800 -0.048 0.000 1.163 32 D HN 0.357 nan 8.370 nan 0.000 0.472 33 Q N 2.288 121.946 119.800 -0.236 0.000 2.135 33 Q HA 0.099 4.439 4.340 -0.001 0.000 0.222 33 Q C -0.198 175.799 176.000 -0.005 0.000 0.808 33 Q CA -0.171 55.490 55.803 -0.236 0.000 1.049 33 Q CB 0.560 28.959 28.738 -0.565 0.000 1.168 33 Q HN 0.465 nan 8.270 nan 0.000 0.483 34 T N 2.623 117.181 114.554 0.007 0.000 2.933 34 T HA 0.096 4.445 4.350 -0.001 0.000 0.306 34 T C -0.187 174.579 174.700 0.111 0.000 1.045 34 T CA 0.775 62.893 62.100 0.030 0.000 1.143 34 T CB -0.148 68.716 68.868 -0.006 0.000 1.003 34 T HN 0.245 nan 8.240 nan 0.000 0.540 35 Y N 0.643 120.915 120.300 -0.046 0.000 2.638 35 Y HA 0.691 5.241 4.550 0.000 0.000 0.335 35 Y C -1.101 174.763 175.900 -0.060 0.000 1.155 35 Y CA -1.986 56.068 58.100 -0.076 0.000 1.046 35 Y CB 1.199 39.599 38.460 -0.101 0.000 1.303 35 Y HN 0.617 nan 8.280 nan 0.000 0.460 36 M N 1.063 120.676 119.600 0.023 0.000 2.591 36 M HA 0.760 5.240 4.480 -0.001 0.000 0.306 36 M C -1.730 174.584 176.300 0.024 0.000 1.190 36 M CA -0.835 54.437 55.300 -0.046 0.000 0.889 36 M CB 2.803 35.389 32.600 -0.022 0.000 1.728 36 M HN 0.676 nan 8.290 nan 0.000 0.458 37 R N 1.223 121.711 120.500 -0.021 0.000 2.686 37 R HA 0.878 5.218 4.340 -0.001 0.000 0.286 37 R C -1.864 174.341 176.300 -0.159 0.000 0.969 37 R CA -0.990 55.054 56.100 -0.092 0.000 0.898 37 R CB 2.394 32.674 30.300 -0.033 0.000 1.183 37 R HN 0.819 nan 8.270 nan 0.000 0.456 38 L N 0.287 121.366 121.223 -0.239 0.000 2.371 38 L HA 0.852 5.191 4.340 -0.001 0.000 0.262 38 L C -0.803 175.725 176.870 -0.570 0.000 1.006 38 L CA -0.118 54.547 54.840 -0.290 0.000 0.818 38 L CB 2.498 44.535 42.059 -0.037 0.000 1.354 38 L HN 0.768 nan 8.230 nan 0.000 0.415 39 G N 1.842 110.174 108.800 -0.780 0.000 2.623 39 G HA2 0.596 4.555 3.960 -0.001 0.000 0.290 39 G HA3 0.596 4.555 3.960 -0.001 0.000 0.290 39 G C -2.008 172.631 174.900 -0.435 0.000 1.437 39 G CA -0.405 44.172 45.100 -0.872 0.000 0.798 39 G HN 0.796 nan 8.290 nan 0.000 0.488 40 F N -0.940 119.023 119.950 0.022 0.000 2.588 40 F HA 0.864 5.391 4.527 -0.000 0.000 0.310 40 F C -0.780 175.207 175.800 0.312 0.000 1.082 40 F CA -1.328 56.804 58.000 0.220 0.000 0.929 40 F CB 2.194 41.307 39.000 0.188 0.000 1.254 40 F HN 0.321 nan 8.300 nan 0.000 0.455 41 K N 2.417 123.140 120.400 0.539 0.000 2.413 41 K HA 0.666 4.986 4.320 -0.001 0.000 0.257 41 K C -0.524 176.297 176.600 0.369 0.000 0.946 41 K CA -0.966 55.533 56.287 0.354 0.000 0.823 41 K CB 2.242 34.859 32.500 0.194 0.000 1.109 41 K HN 1.005 nan 8.250 nan 0.000 0.427 42 G N 2.223 111.248 108.800 0.374 0.000 2.448 42 G HA2 0.523 4.482 3.960 -0.001 0.000 0.324 42 G HA3 0.523 4.482 3.960 -0.001 0.000 0.324 42 G C -1.066 173.977 174.900 0.239 0.000 1.203 42 G CA -0.404 44.857 45.100 0.268 0.000 0.954 42 G HN 0.535 nan 8.290 nan 0.000 0.480 43 E N -0.275 120.040 120.200 0.193 0.000 2.331 43 E HA 0.519 4.869 4.350 -0.001 0.000 0.275 43 E C -1.342 175.347 176.600 0.148 0.000 0.895 43 E CA -0.743 55.771 56.400 0.190 0.000 0.753 43 E CB 2.733 32.524 29.700 0.152 0.000 1.216 43 E HN 0.400 nan 8.360 nan 0.000 0.434 44 T N 1.290 115.928 114.554 0.141 0.000 2.881 44 T HA 0.147 4.497 4.350 -0.001 0.000 0.290 44 T C -1.177 173.580 174.700 0.095 0.000 1.000 44 T CA -0.601 61.563 62.100 0.108 0.000 0.978 44 T CB 1.374 70.298 68.868 0.093 0.000 0.997 44 T HN 0.431 nan 8.240 nan 0.000 0.443 45 Q N 4.507 124.351 119.800 0.072 0.000 2.307 45 Q HA 0.316 4.655 4.340 -0.001 0.000 0.261 45 Q C 0.343 176.374 176.000 0.052 0.000 1.051 45 Q CA -0.376 55.459 55.803 0.054 0.000 0.911 45 Q CB 0.842 29.601 28.738 0.035 0.000 1.227 45 Q HN 0.668 nan 8.270 nan 0.000 0.418 46 V N 3.071 123.020 119.914 0.057 0.000 2.374 46 V HA -0.003 4.117 4.120 -0.001 0.000 0.241 46 V C 1.028 177.152 176.094 0.049 0.000 1.034 46 V CA 1.786 64.122 62.300 0.060 0.000 1.037 46 V CB 0.335 32.205 31.823 0.079 0.000 0.682 46 V HN 0.970 nan 8.190 nan 0.000 0.463 47 T N -2.652 111.925 114.554 0.038 0.000 2.716 47 T HA 0.259 4.609 4.350 -0.001 0.000 0.286 47 T C 0.558 175.247 174.700 -0.018 0.000 1.052 47 T CA 0.135 62.248 62.100 0.022 0.000 1.024 47 T CB 1.432 70.327 68.868 0.044 0.000 1.349 47 T HN 0.269 nan 8.240 nan 0.000 0.525 48 D N 0.114 120.497 120.400 -0.028 0.000 2.221 48 D HA -0.167 4.473 4.640 -0.001 0.000 0.204 48 D C 1.513 177.731 176.300 -0.136 0.000 0.982 48 D CA 1.394 55.360 54.000 -0.057 0.000 0.857 48 D CB -0.304 40.474 40.800 -0.036 0.000 0.934 48 D HN 0.674 nan 8.370 nan 0.000 0.475 49 Q N -0.857 118.804 119.800 -0.232 0.000 2.349 49 Q HA 0.263 4.602 4.340 -0.001 0.000 0.209 49 Q C 0.173 175.795 176.000 -0.629 0.000 0.920 49 Q CA -0.108 55.344 55.803 -0.586 0.000 0.901 49 Q CB 0.582 28.703 28.738 -1.028 0.000 1.021 49 Q HN 0.190 nan 8.270 nan 0.000 0.519 50 L N 0.888 121.957 121.223 -0.257 0.000 2.296 50 L HA 0.468 4.807 4.340 -0.001 0.000 0.286 50 L C -1.067 175.828 176.870 0.041 0.000 1.023 50 L CA 0.144 54.974 54.840 -0.018 0.000 0.812 50 L CB 1.823 43.992 42.059 0.183 0.000 1.223 50 L HN -0.134 nan 8.230 nan 0.000 0.421 51 T N 3.744 118.355 114.554 0.095 0.000 2.841 51 T HA 0.746 5.096 4.350 -0.001 0.000 0.283 51 T C -0.089 174.737 174.700 0.210 0.000 1.000 51 T CA -0.455 61.727 62.100 0.137 0.000 0.977 51 T CB 1.597 70.544 68.868 0.132 0.000 0.979 51 T HN 0.809 nan 8.240 nan 0.000 0.446 52 G N 1.587 110.493 108.800 0.177 0.000 2.389 52 G HA2 0.709 4.668 3.960 -0.001 0.000 0.328 52 G HA3 0.709 4.668 3.960 -0.001 0.000 0.328 52 G C -1.453 173.582 174.900 0.226 0.000 1.133 52 G CA -0.709 44.471 45.100 0.133 0.000 0.891 52 G HN 0.728 nan 8.290 nan 0.000 0.485 53 Y N -1.247 119.125 120.300 0.120 0.000 2.625 53 Y HA 0.831 5.380 4.550 -0.002 0.000 0.338 53 Y C -0.060 175.913 175.900 0.121 0.000 1.123 53 Y CA -1.435 56.738 58.100 0.122 0.000 1.046 53 Y CB 1.390 39.928 38.460 0.130 0.000 1.299 53 Y HN 0.919 nan 8.280 nan 0.000 0.464 54 G N 0.661 109.635 108.800 0.290 0.000 2.733 54 G HA2 0.530 4.489 3.960 -0.001 0.000 0.297 54 G HA3 0.530 4.489 3.960 -0.001 0.000 0.297 54 G C -2.498 172.429 174.900 0.046 0.000 1.422 54 G CA -0.959 44.221 45.100 0.133 0.000 0.942 54 G HN 0.842 nan 8.290 nan 0.000 0.510 55 Q N -0.193 119.366 119.800 -0.401 0.000 2.345 55 Q HA 0.602 4.942 4.340 -0.001 0.000 0.275 55 Q C -2.217 173.408 176.000 -0.626 0.000 1.063 55 Q CA -0.988 54.487 55.803 -0.547 0.000 0.819 55 Q CB 2.946 31.298 28.738 -0.643 0.000 1.356 55 Q HN 0.642 nan 8.270 nan 0.000 0.418 56 W N 2.963 123.702 121.300 -0.934 0.000 3.129 56 W HA 0.534 5.192 4.660 -0.004 0.000 0.333 56 W C -1.843 174.397 176.519 -0.465 0.000 1.141 56 W CA -0.249 56.652 57.345 -0.739 0.000 1.224 56 W CB 1.625 30.459 29.460 -1.044 0.000 1.393 56 W HN 0.693 nan 8.180 nan 0.000 0.499 57 E N 4.322 123.982 120.200 -0.900 0.000 2.331 57 E HA 0.402 4.752 4.350 -0.001 0.000 0.275 57 E C -2.305 173.754 176.600 -0.902 0.000 0.895 57 E CA -0.861 55.042 56.400 -0.828 0.000 0.753 57 E CB 2.262 31.791 29.700 -0.285 0.000 1.216 57 E HN 0.429 nan 8.360 nan 0.000 0.434 58 Y N 1.989 121.674 120.300 -1.024 0.000 2.492 58 Y HA 0.307 4.856 4.550 -0.001 0.000 0.346 58 Y C -1.353 174.203 175.900 -0.572 0.000 0.997 58 Y CA -0.581 57.037 58.100 -0.803 0.000 1.025 58 Y CB 2.094 40.002 38.460 -0.921 0.000 1.263 58 Y HN 0.544 nan 8.280 nan 0.000 0.454 59 Q N 5.482 124.670 119.800 -1.021 0.000 2.333 59 Q HA 0.707 5.046 4.340 -0.001 0.000 0.267 59 Q C -1.828 173.512 176.000 -1.100 0.000 1.012 59 Q CA -0.643 54.583 55.803 -0.963 0.000 0.824 59 Q CB 1.315 29.359 28.738 -1.158 0.000 1.290 59 Q HN 0.753 nan 8.270 nan 0.000 0.449 60 I N 3.746 123.968 120.570 -0.580 0.000 2.410 60 I HA 0.231 4.400 4.170 -0.001 0.000 0.286 60 I C -0.358 175.617 176.117 -0.237 0.000 1.009 60 I CA -1.027 60.039 61.300 -0.389 0.000 1.111 60 I CB 1.798 39.719 38.000 -0.131 0.000 1.262 60 I HN 0.506 nan 8.210 nan 0.000 0.443 61 Q N 3.884 123.549 119.800 -0.225 0.000 2.364 61 Q HA 0.173 4.512 4.340 -0.001 0.000 0.267 61 Q C 0.906 176.893 176.000 -0.022 0.000 0.999 61 Q CA 0.129 55.888 55.803 -0.074 0.000 0.886 61 Q CB 1.365 30.085 28.738 -0.029 0.000 1.243 61 Q HN 0.924 nan 8.270 nan 0.000 0.415 62 G N 1.681 110.489 108.800 0.014 0.000 3.453 62 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.263 62 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.263 62 G C 0.481 175.381 174.900 0.001 0.000 1.060 62 G CA -0.218 44.885 45.100 0.005 0.000 0.793 62 G HN 0.601 nan 8.290 nan 0.000 0.532 63 N N 0.376 119.075 118.700 -0.001 0.000 2.204 63 N HA 0.059 4.798 4.740 -0.001 0.000 0.219 63 N C 0.532 176.033 175.510 -0.014 0.000 1.151 63 N CA 0.021 53.062 53.050 -0.014 0.000 0.867 63 N CB 0.227 38.692 38.487 -0.037 0.000 1.043 63 N HN 0.154 nan 8.380 nan 0.000 0.516 64 S N -0.723 114.974 115.700 -0.005 0.000 2.681 64 S HA 0.836 5.305 4.470 -0.001 0.000 0.299 64 S C 0.258 174.858 174.600 0.001 0.000 1.113 64 S CA -0.682 57.517 58.200 -0.002 0.000 1.013 64 S CB 1.794 64.997 63.200 0.004 0.000 1.076 64 S HN 0.365 nan 8.310 nan 0.000 0.534 65 A N 0.715 123.536 122.820 0.002 0.000 2.327 65 A HA 0.341 4.661 4.320 -0.001 0.000 0.255 65 A C 0.890 178.478 177.584 0.007 0.000 1.099 65 A CA -0.379 51.660 52.037 0.003 0.000 0.801 65 A CB -0.369 18.633 19.000 0.003 0.000 1.062 65 A HN 0.979 nan 8.150 nan 0.000 0.496 66 E N 0.229 120.433 120.200 0.007 0.000 2.478 66 E HA -0.127 4.223 4.350 -0.001 0.000 0.198 66 E C 0.589 177.195 176.600 0.011 0.000 1.046 66 E CA 0.721 57.127 56.400 0.009 0.000 0.870 66 E CB -0.053 29.652 29.700 0.008 0.000 0.818 66 E HN 0.733 nan 8.360 nan 0.000 0.527 67 N N 1.223 119.929 118.700 0.010 0.000 2.370 67 N HA -0.079 4.660 4.740 -0.001 0.000 0.198 67 N C -0.098 175.421 175.510 0.015 0.000 1.156 67 N CA 0.262 53.319 53.050 0.012 0.000 0.839 67 N CB 0.020 38.512 38.487 0.009 0.000 0.989 67 N HN 0.302 nan 8.380 nan 0.000 0.468 68 E N -1.087 119.123 120.200 0.017 0.000 2.433 68 E HA 0.437 4.787 4.350 -0.001 0.000 0.278 68 E C -1.792 174.823 176.600 0.026 0.000 0.976 68 E CA -1.079 55.334 56.400 0.022 0.000 0.793 68 E CB 1.046 30.757 29.700 0.019 0.000 1.311 68 E HN -0.034 nan 8.360 nan 0.000 0.460 69 N N 0.988 119.709 118.700 0.035 0.000 2.480 69 N HA 0.297 5.037 4.740 -0.001 0.000 0.289 69 N C -1.887 173.654 175.510 0.052 0.000 1.073 69 N CA -0.553 52.521 53.050 0.041 0.000 0.885 69 N CB 1.292 39.811 38.487 0.053 0.000 1.421 69 N HN 0.470 nan 8.380 nan 0.000 0.503 70 N N 1.806 120.533 118.700 0.045 0.000 2.564 70 N HA 0.376 5.116 4.740 -0.001 0.000 0.248 70 N C -1.387 174.135 175.510 0.020 0.000 0.986 70 N CA -0.328 52.778 53.050 0.094 0.000 0.921 70 N CB 1.343 39.902 38.487 0.119 0.000 1.136 70 N HN 0.664 nan 8.380 nan 0.000 0.509 71 S N 0.539 116.257 115.700 0.032 0.000 2.579 71 S HA 0.836 5.305 4.470 -0.001 0.000 0.272 71 S C -1.449 173.077 174.600 -0.122 0.000 1.141 71 S CA -0.994 57.009 58.200 -0.328 0.000 0.843 71 S CB 1.755 64.773 63.200 -0.304 0.000 1.122 71 S HN 0.579 nan 8.310 nan 0.000 0.468 72 W N -0.928 120.010 121.300 -0.602 0.000 3.066 72 W HA 0.690 5.350 4.660 0.002 0.000 0.330 72 W C -1.603 174.636 176.519 -0.466 0.000 1.253 72 W CA -0.916 56.198 57.345 -0.385 0.000 1.187 72 W CB 0.461 29.790 29.460 -0.219 0.000 1.434 72 W HN 0.547 nan 8.180 nan 0.000 0.572 73 T N 2.608 117.287 114.554 0.209 0.000 2.743 73 T HA 0.267 4.617 4.350 -0.001 0.000 0.293 73 T C 0.970 175.750 174.700 0.133 0.000 0.945 73 T CA -0.398 61.823 62.100 0.202 0.000 1.030 73 T CB 1.092 70.153 68.868 0.323 0.000 0.912 73 T HN 0.473 nan 8.240 nan 0.000 0.483 74 R N 1.982 122.475 120.500 -0.011 0.000 2.052 74 R HA 0.180 4.519 4.340 -0.001 0.000 0.226 74 R C 0.899 177.161 176.300 -0.063 0.000 1.145 74 R CA 0.657 56.753 56.100 -0.007 0.000 0.952 74 R CB 0.085 30.362 30.300 -0.039 0.000 0.847 74 R HN 0.583 nan 8.270 nan 0.000 0.431 75 V N -3.665 116.211 119.914 -0.064 0.000 3.007 75 V HA 0.891 5.011 4.120 -0.001 0.000 0.311 75 V C -1.513 174.605 176.094 0.039 0.000 1.120 75 V CA -1.140 61.188 62.300 0.047 0.000 0.980 75 V CB 2.046 34.002 31.823 0.223 0.000 1.033 75 V HN 0.134 nan 8.190 nan 0.000 0.429 76 A N 4.041 126.956 122.820 0.158 0.000 2.579 76 A HA 0.850 5.169 4.320 -0.001 0.000 0.288 76 A C -1.112 176.576 177.584 0.172 0.000 1.079 76 A CA -0.311 51.808 52.037 0.136 0.000 0.889 76 A CB 0.544 19.701 19.000 0.262 0.000 1.439 76 A HN 2.172 nan 8.150 nan 0.000 0.399 77 F N 0.002 119.990 119.950 0.063 0.000 2.645 77 F HA 0.937 5.464 4.527 0.001 0.000 0.310 77 F C -0.250 175.578 175.800 0.047 0.000 1.102 77 F CA -0.844 57.172 58.000 0.027 0.000 0.952 77 F CB 1.328 40.325 39.000 -0.005 0.000 1.326 77 F HN 0.832 nan 8.300 nan 0.000 0.456 78 A N 0.886 123.833 122.820 0.211 0.000 2.374 78 A HA 1.011 5.331 4.320 -0.001 0.000 0.317 78 A C -0.473 177.041 177.584 -0.117 0.000 1.094 78 A CA -0.405 51.653 52.037 0.035 0.000 0.765 78 A CB 1.343 20.365 19.000 0.037 0.000 1.268 78 A HN 1.831 nan 8.150 nan 0.000 0.438 79 G N -0.455 108.011 108.800 -0.556 0.000 2.649 79 G HA2 0.597 4.556 3.960 -0.001 0.000 0.290 79 G HA3 0.597 4.556 3.960 -0.001 0.000 0.290 79 G C -1.796 172.648 174.900 -0.760 0.000 1.426 79 G CA -0.617 43.998 45.100 -0.808 0.000 0.794 79 G HN 0.754 nan 8.290 nan 0.000 0.483 80 L N 0.250 121.350 121.223 -0.206 0.000 2.381 80 L HA 0.652 4.992 4.340 -0.001 0.000 0.268 80 L C -0.234 176.840 176.870 0.341 0.000 0.997 80 L CA -0.859 54.042 54.840 0.102 0.000 0.818 80 L CB 2.607 44.765 42.059 0.165 0.000 1.310 80 L HN 0.374 nan 8.230 nan 0.000 0.416 81 K N 2.414 123.043 120.400 0.383 0.000 2.345 81 K HA 0.490 4.809 4.320 -0.001 0.000 0.255 81 K C -1.921 174.837 176.600 0.263 0.000 0.934 81 K CA -0.536 55.945 56.287 0.323 0.000 0.801 81 K CB 1.958 34.621 32.500 0.272 0.000 1.137 81 K HN 0.414 nan 8.250 nan 0.000 0.424 82 F N 3.497 123.516 119.950 0.115 0.000 2.449 82 F HA 0.209 4.736 4.527 0.000 0.000 0.342 82 F C 0.252 176.090 175.800 0.063 0.000 1.127 82 F CA -0.541 57.512 58.000 0.088 0.000 0.975 82 F CB 1.585 40.638 39.000 0.088 0.000 1.146 82 F HN 0.506 nan 8.300 nan 0.000 0.444 83 Q N 5.206 124.819 119.800 -0.312 0.000 2.320 83 Q HA -0.038 4.302 4.340 -0.001 0.000 0.311 83 Q C -0.237 175.804 176.000 0.068 0.000 1.083 83 Q CA 0.936 56.651 55.803 -0.147 0.000 1.001 83 Q CB 0.209 28.791 28.738 -0.260 0.000 1.074 83 Q HN 0.806 nan 8.270 nan 0.000 0.379 84 D N 1.950 122.401 120.400 0.085 0.000 2.945 84 D HA -0.183 4.457 4.640 -0.001 0.000 0.225 84 D C -0.153 176.264 176.300 0.194 0.000 1.158 84 D CA 0.969 55.045 54.000 0.128 0.000 0.805 84 D CB -1.268 39.621 40.800 0.148 0.000 1.098 84 D HN 0.358 nan 8.370 nan 0.000 0.426 85 V N -1.960 118.063 119.914 0.182 0.000 3.442 85 V HA 0.679 4.798 4.120 -0.001 0.000 0.205 85 V C 1.296 177.353 176.094 -0.061 0.000 1.320 85 V CA 0.957 63.338 62.300 0.135 0.000 1.306 85 V CB 1.072 33.063 31.823 0.281 0.000 1.267 85 V HN 0.479 nan 8.190 nan 0.000 0.538 86 G N 0.164 109.003 108.800 0.065 0.000 2.323 86 G HA2 0.490 4.450 3.960 -0.001 0.000 0.291 86 G HA3 0.490 4.450 3.960 -0.001 0.000 0.291 86 G C -1.235 173.745 174.900 0.133 0.000 1.278 86 G CA 0.330 45.441 45.100 0.019 0.000 0.860 86 G HN 0.892 nan 8.290 nan 0.000 0.504 87 S N -1.402 114.383 115.700 0.140 0.000 2.595 87 S HA 0.858 5.327 4.470 -0.001 0.000 0.281 87 S C -1.508 173.244 174.600 0.253 0.000 1.117 87 S CA -0.711 57.624 58.200 0.224 0.000 0.873 87 S CB 2.432 65.757 63.200 0.208 0.000 1.108 87 S HN 1.849 nan 8.310 nan 0.000 0.477 88 F N 1.539 121.534 119.950 0.076 0.000 2.569 88 F HA 0.706 5.233 4.527 -0.001 0.000 0.312 88 F C -1.874 173.905 175.800 -0.034 0.000 1.109 88 F CA -0.499 57.441 58.000 -0.100 0.000 0.919 88 F CB 1.717 40.592 39.000 -0.209 0.000 1.211 88 F HN 0.940 nan 8.300 nan 0.000 0.446 89 D N 3.231 123.031 120.400 -1.000 0.000 2.596 89 D HA 0.403 5.043 4.640 -0.001 0.000 0.234 89 D C -2.069 173.718 176.300 -0.855 0.000 1.181 89 D CA -0.577 52.968 54.000 -0.758 0.000 0.856 89 D CB 1.996 42.684 40.800 -0.187 0.000 1.498 89 D HN 0.496 nan 8.370 nan 0.000 0.446 90 Y N 0.170 120.177 120.300 -0.488 0.000 2.492 90 Y HA 0.686 5.235 4.550 -0.001 0.000 0.346 90 Y C 0.108 176.027 175.900 0.031 0.000 0.997 90 Y CA 0.365 58.338 58.100 -0.211 0.000 1.025 90 Y CB 1.946 40.354 38.460 -0.086 0.000 1.263 90 Y HN 0.982 nan 8.280 nan 0.000 0.454 91 G N 4.089 112.388 108.800 -0.835 0.000 2.332 91 G HA2 0.052 4.012 3.960 -0.001 0.000 0.265 91 G HA3 0.052 4.012 3.960 -0.001 0.000 0.265 91 G C -1.752 172.978 174.900 -0.282 0.000 1.329 91 G CA -1.217 43.614 45.100 -0.447 0.000 0.949 91 G HN 0.744 nan 8.290 nan 0.000 0.476 92 R N 0.846 121.314 120.500 -0.053 0.000 2.267 92 R HA 0.552 4.891 4.340 -0.001 0.000 0.319 92 R C -0.351 176.027 176.300 0.130 0.000 1.067 92 R CA -0.153 55.947 56.100 -0.000 0.000 0.936 92 R CB 0.270 30.577 30.300 0.012 0.000 1.006 92 R HN 0.611 nan 8.270 nan 0.000 0.452 93 N N 2.384 121.169 118.700 0.142 0.000 3.344 93 N HA 0.206 4.946 4.740 -0.001 0.000 0.296 93 N C -1.800 173.679 175.510 -0.052 0.000 1.571 93 N CA -0.658 52.417 53.050 0.043 0.000 0.844 93 N CB 0.656 39.031 38.487 -0.187 0.000 1.718 93 N HN 0.323 nan 8.380 nan 0.000 0.589 94 Y N 0.296 120.489 120.300 -0.179 0.000 2.299 94 Y HA 0.465 5.014 4.550 -0.001 0.000 0.326 94 Y C 1.468 176.997 175.900 -0.619 0.000 1.164 94 Y CA -0.069 57.862 58.100 -0.282 0.000 1.234 94 Y CB 0.940 39.269 38.460 -0.217 0.000 1.219 94 Y HN 0.485 nan 8.280 nan 0.000 0.497 95 G N 0.833 109.316 108.800 -0.528 0.000 2.544 95 G HA2 0.267 4.227 3.960 -0.001 0.000 0.242 95 G HA3 0.267 4.227 3.960 -0.001 0.000 0.242 95 G C 0.926 175.620 174.900 -0.344 0.000 1.247 95 G CA -0.210 44.442 45.100 -0.745 0.000 0.840 95 G HN 0.772 nan 8.290 nan 0.000 0.578 96 V N 0.532 120.249 119.914 -0.329 0.000 2.913 96 V HA -0.113 4.007 4.120 -0.001 0.000 0.260 96 V C 2.528 178.520 176.094 -0.171 0.000 1.098 96 V CA 1.324 63.499 62.300 -0.208 0.000 1.121 96 V CB -0.776 30.944 31.823 -0.172 0.000 0.714 96 V HN 0.398 nan 8.190 nan 0.000 0.487 97 V N -0.274 119.544 119.914 -0.160 0.000 2.490 97 V HA -0.251 3.869 4.120 -0.001 0.000 0.250 97 V C 2.376 178.354 176.094 -0.193 0.000 1.061 97 V CA 2.452 64.650 62.300 -0.170 0.000 1.064 97 V CB -1.028 30.702 31.823 -0.156 0.000 0.670 97 V HN 0.681 nan 8.190 nan 0.000 0.461 98 Y N 1.301 121.431 120.300 -0.283 0.000 2.497 98 Y HA -0.171 4.379 4.550 -0.001 0.000 0.292 98 Y C 2.145 177.853 175.900 -0.319 0.000 1.137 98 Y CA 1.142 59.073 58.100 -0.282 0.000 1.285 98 Y CB -0.271 38.100 38.460 -0.148 0.000 0.991 98 Y HN 0.371 nan 8.280 nan 0.000 0.556 99 D N -0.837 119.380 120.400 -0.304 0.000 2.190 99 D HA -0.179 4.461 4.640 -0.001 0.000 0.200 99 D C 2.171 178.022 176.300 -0.749 0.000 0.992 99 D CA 1.675 55.421 54.000 -0.423 0.000 0.854 99 D CB -0.153 40.469 40.800 -0.296 0.000 0.936 99 D HN 0.316 nan 8.370 nan 0.000 0.462 100 V N 0.393 119.890 119.914 -0.694 0.000 2.521 100 V HA -0.097 4.022 4.120 -0.001 0.000 0.239 100 V C 2.565 178.270 176.094 -0.649 0.000 1.053 100 V CA 1.668 63.447 62.300 -0.868 0.000 1.073 100 V CB -0.679 30.846 31.823 -0.498 0.000 0.746 100 V HN 0.268 nan 8.190 nan 0.000 0.476 101 T N -0.405 113.873 114.554 -0.460 0.000 2.962 101 T HA -0.156 4.193 4.350 -0.001 0.000 0.270 101 T C 1.975 176.472 174.700 -0.339 0.000 1.088 101 T CA 1.450 63.373 62.100 -0.295 0.000 1.127 101 T CB -0.547 68.157 68.868 -0.274 0.000 0.883 101 T HN 0.570 nan 8.240 nan 0.000 0.493 102 S N 0.152 115.371 115.700 -0.800 0.000 2.419 102 S HA -0.139 4.330 4.470 -0.001 0.000 0.235 102 S C 1.641 176.138 174.600 -0.171 0.000 1.019 102 S CA 0.534 58.206 58.200 -0.880 0.000 0.982 102 S CB -1.041 61.413 63.200 -1.243 0.000 0.789 102 S HN 0.639 nan 8.310 nan 0.000 0.490 103 W N 2.971 124.147 121.300 -0.208 0.000 2.421 103 W HA 0.057 4.716 4.660 -0.002 0.000 0.270 103 W C 2.486 179.048 176.519 0.071 0.000 1.233 103 W CA 1.400 58.727 57.345 -0.030 0.000 1.226 103 W CB -1.392 28.052 29.460 -0.027 0.000 1.121 103 W HN 0.652 nan 8.180 nan 0.000 0.579 104 T N -4.210 110.481 114.554 0.228 0.000 3.054 104 T HA 0.023 4.373 4.350 -0.001 0.000 0.255 104 T C 0.484 175.255 174.700 0.118 0.000 1.035 104 T CA 0.056 62.254 62.100 0.163 0.000 0.941 104 T CB 0.070 68.984 68.868 0.077 0.000 1.026 104 T HN -0.218 nan 8.240 nan 0.000 0.533 105 D N 2.586 123.050 120.400 0.107 0.000 2.845 105 D HA 0.185 4.825 4.640 -0.001 0.000 0.235 105 D C 1.019 177.358 176.300 0.066 0.000 1.158 105 D CA -0.309 53.763 54.000 0.120 0.000 0.990 105 D CB 0.031 40.959 40.800 0.213 0.000 1.094 105 D HN 0.380 nan 8.370 nan 0.000 0.486 106 V N -0.851 119.082 119.914 0.033 0.000 3.166 106 V HA 0.353 4.473 4.120 -0.001 0.000 0.332 106 V C 0.551 176.621 176.094 -0.040 0.000 1.434 106 V CA -0.530 61.741 62.300 -0.049 0.000 1.121 106 V CB -0.702 31.019 31.823 -0.170 0.000 1.062 106 V HN 0.049 nan 8.190 nan 0.000 0.489 107 L N 0.869 122.093 121.223 0.003 0.000 2.418 107 L HA 0.389 4.728 4.340 -0.001 0.000 0.265 107 L C -0.881 175.927 176.870 -0.103 0.000 1.143 107 L CA -1.484 53.356 54.840 0.001 0.000 0.809 107 L CB 0.637 42.747 42.059 0.084 0.000 1.124 107 L HN 0.021 nan 8.230 nan 0.000 0.456 108 P HA -0.195 nan 4.420 nan 0.000 0.215 108 P C 0.854 177.737 177.300 -0.694 0.000 1.157 108 P CA 1.226 64.032 63.100 -0.491 0.000 0.874 108 P CB 0.410 31.866 31.700 -0.408 0.000 0.790 109 E N -3.020 116.899 120.200 -0.468 0.000 2.564 109 E HA 0.160 4.509 4.350 -0.001 0.000 0.203 109 E C 0.733 177.104 176.600 -0.380 0.000 0.867 109 E CA 0.165 56.275 56.400 -0.483 0.000 1.250 109 E CB -0.271 29.025 29.700 -0.673 0.000 1.215 109 E HN -0.065 nan 8.360 nan 0.000 0.566 110 F N 0.589 120.550 119.950 0.020 0.000 2.317 110 F HA 0.664 5.192 4.527 0.000 0.000 0.266 110 F C 1.454 177.308 175.800 0.090 0.000 0.913 110 F CA 0.276 58.299 58.000 0.038 0.000 1.117 110 F CB -0.407 38.583 39.000 -0.016 0.000 1.980 110 F HN 0.169 nan 8.300 nan 0.000 0.600 111 G N -1.096 107.955 108.800 0.418 0.000 2.795 111 G HA2 0.375 4.335 3.960 -0.001 0.000 0.664 111 G HA3 0.375 4.335 3.960 -0.001 0.000 0.664 111 G C 0.448 175.419 174.900 0.118 0.000 1.381 111 G CA -0.246 44.999 45.100 0.241 0.000 0.853 111 G HN 1.880 nan 8.290 nan 0.000 0.545 112 G N -0.744 108.080 108.800 0.041 0.000 2.283 112 G HA2 0.070 4.030 3.960 -0.001 0.000 0.280 112 G HA3 0.070 4.030 3.960 -0.001 0.000 0.280 112 G C 0.480 175.097 174.900 -0.471 0.000 1.029 112 G CA 1.389 46.447 45.100 -0.071 0.000 0.840 112 G HN 2.332 nan 8.290 nan 0.000 0.505 113 D N -1.148 119.057 120.400 -0.324 0.000 2.673 113 D HA 0.122 4.761 4.640 -0.001 0.000 0.278 113 D C 1.480 177.652 176.300 -0.214 0.000 1.393 113 D CA 0.540 54.357 54.000 -0.305 0.000 0.805 113 D CB -0.705 40.054 40.800 -0.068 0.000 1.110 113 D HN 0.420 nan 8.370 nan 0.000 0.476 114 T N -2.428 111.987 114.554 -0.231 0.000 3.148 114 T HA 0.147 4.496 4.350 -0.001 0.000 0.253 114 T C 0.431 175.187 174.700 0.094 0.000 1.134 114 T CA 0.288 62.375 62.100 -0.021 0.000 1.051 114 T CB -0.741 68.172 68.868 0.075 0.000 0.959 114 T HN 0.371 nan 8.240 nan 0.000 0.525 115 Y N -1.972 118.362 120.300 0.057 0.000 2.728 115 Y HA 0.833 5.383 4.550 -0.001 0.000 0.330 115 Y C 0.069 175.996 175.900 0.046 0.000 1.234 115 Y CA -1.720 56.419 58.100 0.065 0.000 1.070 115 Y CB 0.829 39.341 38.460 0.086 0.000 1.300 115 Y HN 0.101 nan 8.280 nan 0.000 0.467 116 G N -0.263 108.655 108.800 0.197 0.000 2.975 116 G HA2 0.535 4.495 3.960 -0.001 0.000 0.291 116 G HA3 0.535 4.495 3.960 -0.001 0.000 0.291 116 G C -1.589 173.366 174.900 0.092 0.000 1.334 116 G CA -1.192 43.941 45.100 0.055 0.000 0.843 116 G HN 0.643 nan 8.290 nan 0.000 0.548 117 S N 0.389 116.070 115.700 -0.031 0.000 2.601 117 S HA 0.401 4.871 4.470 -0.001 0.000 0.271 117 S C -0.375 174.166 174.600 -0.098 0.000 1.305 117 S CA -0.159 57.993 58.200 -0.080 0.000 1.022 117 S CB 0.805 63.906 63.200 -0.165 0.000 0.940 117 S HN 0.599 nan 8.310 nan 0.000 0.525 118 D N 1.664 122.002 120.400 -0.104 0.000 2.697 118 D HA -0.195 4.444 4.640 -0.001 0.000 0.238 118 D C -0.292 175.911 176.300 -0.160 0.000 1.152 118 D CA 0.669 54.586 54.000 -0.139 0.000 0.666 118 D CB -1.244 39.456 40.800 -0.168 0.000 1.037 118 D HN 0.678 nan 8.370 nan 0.000 0.423 119 N N 0.360 119.006 118.700 -0.090 0.000 2.765 119 N HA 0.228 4.967 4.740 -0.001 0.000 0.277 119 N C 0.369 175.915 175.510 0.061 0.000 1.750 119 N CA -0.472 52.541 53.050 -0.062 0.000 0.827 119 N CB 0.438 38.984 38.487 0.098 0.000 1.200 119 N HN -0.065 nan 8.380 nan 0.000 0.494 120 F N -0.059 119.936 119.950 0.076 0.000 2.169 120 F HA -0.404 4.123 4.527 -0.001 0.000 0.314 120 F C 1.229 177.118 175.800 0.148 0.000 0.318 120 F CA 1.139 59.177 58.000 0.063 0.000 0.904 120 F CB -0.603 38.414 39.000 0.028 0.000 4.078 120 F HN 0.282 nan 8.300 nan 0.000 0.173 121 M N 0.500 120.318 119.600 0.362 0.000 2.723 121 M HA 0.143 4.622 4.480 -0.001 0.000 0.270 121 M C 0.868 177.226 176.300 0.097 0.000 1.282 121 M CA 0.341 55.813 55.300 0.287 0.000 0.995 121 M CB 0.112 32.824 32.600 0.187 0.000 1.430 121 M HN 0.445 nan 8.290 nan 0.000 0.477 122 Q N -0.099 119.771 119.800 0.117 0.000 2.339 122 Q HA 0.109 4.448 4.340 -0.001 0.000 0.205 122 Q C 1.338 177.300 176.000 -0.063 0.000 0.925 122 Q CA 0.737 56.533 55.803 -0.011 0.000 0.898 122 Q CB 0.842 29.607 28.738 0.045 0.000 1.013 122 Q HN 0.548 nan 8.270 nan 0.000 0.504 123 Q N -0.714 119.103 119.800 0.029 0.000 2.634 123 Q HA 0.278 4.618 4.340 -0.001 0.000 0.417 123 Q C -0.834 175.105 176.000 -0.101 0.000 0.592 123 Q CA -0.557 55.226 55.803 -0.034 0.000 0.952 123 Q CB 1.034 29.829 28.738 0.094 0.000 1.171 123 Q HN 0.000 nan 8.270 nan 0.000 0.369 124 R N -0.420 119.918 120.500 -0.270 0.000 2.594 124 R HA 0.554 4.894 4.340 -0.001 0.000 0.272 124 R C -0.069 176.204 176.300 -0.045 0.000 1.074 124 R CA 0.605 56.500 56.100 -0.341 0.000 1.105 124 R CB 0.796 30.795 30.300 -0.501 0.000 1.008 124 R HN 0.630 nan 8.270 nan 0.000 0.472 125 G N 1.042 109.871 108.800 0.049 0.000 2.466 125 G HA2 0.141 4.101 3.960 -0.001 0.000 0.291 125 G HA3 0.141 4.101 3.960 -0.001 0.000 0.291 125 G C -1.627 173.060 174.900 -0.355 0.000 1.460 125 G CA -1.013 44.006 45.100 -0.135 0.000 0.791 125 G HN 0.579 nan 8.290 nan 0.000 0.505 126 N N -0.477 117.969 118.700 -0.423 0.000 2.509 126 N HA 0.498 5.237 4.740 -0.001 0.000 0.287 126 N C 0.845 176.037 175.510 -0.530 0.000 1.121 126 N CA 0.648 53.477 53.050 -0.369 0.000 0.977 126 N CB 1.535 39.897 38.487 -0.209 0.000 1.167 126 N HN 1.649 nan 8.380 nan 0.000 0.476 127 G N 0.521 109.061 108.800 -0.433 0.000 2.182 127 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 127 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 127 G C -0.715 174.031 174.900 -0.256 0.000 1.042 127 G CA -0.457 44.456 45.100 -0.312 0.000 0.775 127 G HN 0.378 nan 8.290 nan 0.000 0.501 128 F N 0.925 120.726 119.950 -0.249 0.000 2.424 128 F HA 0.618 5.145 4.527 -0.001 0.000 0.356 128 F C 0.781 176.543 175.800 -0.062 0.000 1.110 128 F CA -0.641 57.294 58.000 -0.108 0.000 1.161 128 F CB 1.647 40.556 39.000 -0.153 0.000 1.115 128 F HN 0.391 nan 8.300 nan 0.000 0.507 129 A N 3.127 126.202 122.820 0.426 0.000 2.256 129 A HA 0.680 4.999 4.320 -0.001 0.000 0.317 129 A C -0.356 177.384 177.584 0.260 0.000 1.318 129 A CA -0.409 51.876 52.037 0.413 0.000 0.894 129 A CB 0.140 19.560 19.000 0.701 0.000 1.165 129 A HN 0.665 nan 8.150 nan 0.000 0.525 130 T N 2.751 117.231 114.554 -0.123 0.000 2.809 130 T HA 0.525 4.874 4.350 -0.001 0.000 0.284 130 T C -1.152 173.485 174.700 -0.105 0.000 0.992 130 T CA 0.031 62.088 62.100 -0.072 0.000 0.957 130 T CB 0.394 69.149 68.868 -0.188 0.000 0.942 130 T HN 0.427 nan 8.240 nan 0.000 0.439 131 Y N 2.084 122.502 120.300 0.196 0.000 2.352 131 Y HA 0.636 5.186 4.550 -0.000 0.000 0.339 131 Y C 0.822 176.767 175.900 0.074 0.000 0.992 131 Y CA -1.072 57.162 58.100 0.224 0.000 1.100 131 Y CB 1.461 40.080 38.460 0.265 0.000 1.192 131 Y HN 0.316 nan 8.280 nan 0.000 0.458 132 R N 2.075 122.659 120.500 0.140 0.000 2.686 132 R HA 0.368 4.708 4.340 -0.001 0.000 0.283 132 R C -1.348 174.840 176.300 -0.188 0.000 0.978 132 R CA -1.080 54.994 56.100 -0.044 0.000 0.897 132 R CB 2.045 32.309 30.300 -0.059 0.000 1.192 132 R HN 0.548 nan 8.270 nan 0.000 0.457 133 N N 1.603 119.998 118.700 -0.508 0.000 2.448 133 N HA 0.172 4.911 4.740 -0.001 0.000 0.279 133 N C -1.441 173.729 175.510 -0.568 0.000 1.025 133 N CA -0.227 52.397 53.050 -0.710 0.000 0.898 133 N CB 1.975 39.639 38.487 -1.371 0.000 1.303 133 N HN 0.649 nan 8.380 nan 0.000 0.495 134 T N 0.439 114.805 114.554 -0.312 0.000 2.795 134 T HA 0.359 4.708 4.350 -0.001 0.000 0.282 134 T C -0.056 174.595 174.700 -0.082 0.000 0.980 134 T CA -0.321 61.685 62.100 -0.157 0.000 1.012 134 T CB 0.969 69.784 68.868 -0.088 0.000 0.936 134 T HN 0.449 nan 8.240 nan 0.000 0.457 135 D N 0.406 120.823 120.400 0.028 0.000 3.059 135 D HA -0.219 4.421 4.640 -0.001 0.000 0.220 135 D C 0.068 176.510 176.300 0.236 0.000 1.169 135 D CA 1.449 55.529 54.000 0.133 0.000 0.902 135 D CB -2.089 38.773 40.800 0.103 0.000 1.116 135 D HN 0.894 nan 8.370 nan 0.000 0.417 136 F N -0.463 119.484 119.950 -0.007 0.000 2.572 136 F HA -0.319 4.208 4.527 -0.001 0.000 0.282 136 F C 0.192 176.107 175.800 0.192 0.000 1.047 136 F CA 0.721 58.768 58.000 0.079 0.000 1.022 136 F CB -1.613 37.545 39.000 0.263 0.000 1.226 136 F HN 0.109 nan 8.300 nan 0.000 0.827 137 F N 0.913 120.787 119.950 -0.127 0.000 3.084 137 F HA -0.203 4.324 4.527 -0.001 0.000 0.286 137 F C 1.551 177.364 175.800 0.021 0.000 0.855 137 F CA 1.461 59.405 58.000 -0.094 0.000 1.091 137 F CB -1.571 37.303 39.000 -0.211 0.000 1.177 137 F HN 1.233 nan 8.300 nan 0.000 0.542 138 G N -0.753 108.138 108.800 0.151 0.000 2.179 138 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.257 138 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.257 138 G C 0.453 175.466 174.900 0.189 0.000 1.010 138 G CA 0.443 45.632 45.100 0.150 0.000 0.736 138 G HN 0.513 nan 8.290 nan 0.000 0.513 139 L N -0.764 120.622 121.223 0.272 0.000 2.766 139 L HA 0.435 4.774 4.340 -0.001 0.000 0.242 139 L C 0.616 177.646 176.870 0.268 0.000 1.136 139 L CA 0.481 55.486 54.840 0.276 0.000 0.933 139 L CB 1.320 43.584 42.059 0.341 0.000 1.241 139 L HN 0.126 nan 8.230 nan 0.000 0.522 140 V N -0.405 119.681 119.914 0.286 0.000 2.501 140 V HA 0.262 4.382 4.120 -0.001 0.000 0.277 140 V C -0.908 175.332 176.094 0.244 0.000 1.004 140 V CA -1.156 61.282 62.300 0.229 0.000 0.862 140 V CB 1.296 33.224 31.823 0.175 0.000 1.035 140 V HN -0.028 nan 8.190 nan 0.000 0.448 141 D N 3.445 123.975 120.400 0.217 0.000 2.487 141 D HA 0.390 5.030 4.640 -0.001 0.000 0.243 141 D C 1.335 177.785 176.300 0.251 0.000 1.154 141 D CA 2.143 56.260 54.000 0.196 0.000 0.876 141 D CB 1.255 42.152 40.800 0.162 0.000 1.161 141 D HN 0.957 nan 8.370 nan 0.000 0.478 142 G N 1.603 110.512 108.800 0.181 0.000 2.217 142 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.246 142 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.246 142 G C 0.147 175.208 174.900 0.267 0.000 0.990 142 G CA 0.080 45.260 45.100 0.133 0.000 0.627 142 G HN 0.496 nan 8.290 nan 0.000 0.522 143 L N 1.749 123.203 121.223 0.384 0.000 2.265 143 L HA 0.789 5.129 4.340 -0.001 0.000 0.288 143 L C -0.685 176.339 176.870 0.255 0.000 1.058 143 L CA -1.162 53.917 54.840 0.399 0.000 0.809 143 L CB 0.959 43.206 42.059 0.314 0.000 1.179 143 L HN 0.155 nan 8.230 nan 0.000 0.429 144 N N 4.808 123.641 118.700 0.221 0.000 2.238 144 N HA 0.670 5.409 4.740 -0.001 0.000 0.302 144 N C -1.214 174.402 175.510 0.176 0.000 1.072 144 N CA -0.197 52.908 53.050 0.093 0.000 0.792 144 N CB 1.819 40.329 38.487 0.038 0.000 1.425 144 N HN 0.471 nan 8.380 nan 0.000 0.478 145 F N -0.756 119.228 119.950 0.056 0.000 2.629 145 F HA 0.976 5.503 4.527 -0.000 0.000 0.316 145 F C -1.066 174.746 175.800 0.020 0.000 1.081 145 F CA -1.344 56.677 58.000 0.035 0.000 0.954 145 F CB 1.246 40.279 39.000 0.054 0.000 1.337 145 F HN 0.462 nan 8.300 nan 0.000 0.474 146 A N 1.187 124.159 122.820 0.254 0.000 2.520 146 A HA 0.804 5.123 4.320 -0.001 0.000 0.298 146 A C -2.078 175.594 177.584 0.148 0.000 1.051 146 A CA -0.815 51.301 52.037 0.133 0.000 0.690 146 A CB 1.701 20.708 19.000 0.011 0.000 1.281 146 A HN 0.973 nan 8.150 nan 0.000 0.402 147 V N 1.383 121.384 119.914 0.145 0.000 2.709 147 V HA 0.692 4.812 4.120 -0.001 0.000 0.308 147 V C -0.322 175.773 176.094 0.002 0.000 1.062 147 V CA -0.449 61.865 62.300 0.023 0.000 0.901 147 V CB 1.740 33.569 31.823 0.009 0.000 1.003 147 V HN 0.985 nan 8.190 nan 0.000 0.425 148 Q N 2.265 121.940 119.800 -0.208 0.000 2.359 148 Q HA 0.627 4.967 4.340 -0.001 0.000 0.274 148 Q C -2.238 173.590 176.000 -0.287 0.000 1.074 148 Q CA -0.642 55.089 55.803 -0.120 0.000 0.810 148 Q CB 2.675 31.353 28.738 -0.100 0.000 1.342 148 Q HN 0.718 nan 8.270 nan 0.000 0.427 149 Y N 0.815 121.294 120.300 0.298 0.000 2.429 149 Y HA 0.389 4.938 4.550 -0.001 0.000 0.342 149 Y C -0.414 175.677 175.900 0.318 0.000 1.004 149 Y CA -0.711 57.553 58.100 0.273 0.000 1.075 149 Y CB 2.162 40.782 38.460 0.267 0.000 1.214 149 Y HN 0.502 nan 8.280 nan 0.000 0.455 150 Q N 1.601 121.633 119.800 0.386 0.000 2.330 150 Q HA 0.593 4.933 4.340 -0.001 0.000 0.269 150 Q C -0.306 175.781 176.000 0.145 0.000 1.022 150 Q CA -0.776 55.154 55.803 0.212 0.000 0.796 150 Q CB 1.662 30.464 28.738 0.107 0.000 1.271 150 Q HN 0.998 nan 8.270 nan 0.000 0.450 151 G N 2.674 111.539 108.800 0.108 0.000 2.539 151 G HA2 0.116 4.076 3.960 -0.001 0.000 0.258 151 G HA3 0.116 4.076 3.960 -0.001 0.000 0.258 151 G C -0.651 174.262 174.900 0.022 0.000 1.202 151 G CA -0.469 44.681 45.100 0.083 0.000 0.851 151 G HN 0.680 nan 8.290 nan 0.000 0.556 152 K N 0.726 121.140 120.400 0.023 0.000 2.524 152 K HA -0.021 4.299 4.320 -0.001 0.000 0.279 152 K C -0.536 176.046 176.600 -0.029 0.000 0.993 152 K CA 0.273 56.559 56.287 -0.001 0.000 1.030 152 K CB 0.109 32.611 32.500 0.003 0.000 0.891 152 K HN 0.471 nan 8.250 nan 0.000 0.488 153 N N 2.817 121.484 118.700 -0.055 0.000 2.531 153 N HA 0.235 4.975 4.740 -0.001 0.000 0.268 153 N C -0.416 175.043 175.510 -0.084 0.000 1.023 153 N CA -0.427 52.577 53.050 -0.076 0.000 0.896 153 N CB 1.977 40.397 38.487 -0.111 0.000 1.233 153 N HN 0.784 nan 8.380 nan 0.000 0.512 154 G N 1.019 109.768 108.800 -0.084 0.000 3.039 154 G HA2 0.218 4.178 3.960 -0.001 0.000 0.159 154 G HA3 0.218 4.178 3.960 -0.001 0.000 0.159 154 G C 0.093 174.891 174.900 -0.170 0.000 1.284 154 G CA -0.363 44.671 45.100 -0.110 0.000 0.996 154 G HN 0.340 nan 8.290 nan 0.000 0.592 155 N N 1.582 120.124 118.700 -0.263 0.000 2.479 155 N HA 0.262 5.002 4.740 -0.001 0.000 0.257 155 N C -2.407 172.918 175.510 -0.308 0.000 1.232 155 N CA -0.831 51.921 53.050 -0.496 0.000 0.920 155 N CB 0.886 38.799 38.487 -0.957 0.000 1.105 155 N HN 0.062 nan 8.380 nan 0.000 0.444 156 P HA 0.013 nan 4.420 nan 0.000 0.269 156 P C -0.204 177.130 177.300 0.057 0.000 1.209 156 P CA -0.151 62.929 63.100 -0.034 0.000 0.776 156 P CB 0.370 32.106 31.700 0.059 0.000 0.876 157 S N 0.514 116.250 115.700 0.060 0.000 2.632 157 S HA 0.518 4.987 4.470 -0.001 0.000 0.271 157 S C 1.095 175.757 174.600 0.103 0.000 1.260 157 S CA 0.114 58.365 58.200 0.085 0.000 1.010 157 S CB 0.170 63.400 63.200 0.050 0.000 0.965 157 S HN 0.930 nan 8.310 nan 0.000 0.534 158 G N 0.780 109.640 108.800 0.099 0.000 2.160 158 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.251 158 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.251 158 G C 0.093 175.041 174.900 0.080 0.000 1.008 158 G CA 0.473 45.619 45.100 0.075 0.000 0.724 158 G HN 0.801 nan 8.290 nan 0.000 0.514 159 E N -0.943 119.333 120.200 0.127 0.000 2.660 159 E HA 0.409 4.758 4.350 -0.001 0.000 0.216 159 E C 1.558 178.113 176.600 -0.077 0.000 0.986 159 E CA 0.142 56.588 56.400 0.077 0.000 1.037 159 E CB 0.517 30.342 29.700 0.207 0.000 1.041 159 E HN 1.322 nan 8.360 nan 0.000 0.480 160 G N 1.412 110.193 108.800 -0.032 0.000 2.132 160 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.234 160 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.234 160 G C -0.089 174.714 174.900 -0.161 0.000 0.989 160 G CA -0.294 44.743 45.100 -0.106 0.000 0.676 160 G HN 0.181 nan 8.290 nan 0.000 0.522 161 F N 0.855 120.817 119.950 0.019 0.000 2.429 161 F HA 0.486 5.012 4.527 -0.001 0.000 0.348 161 F C 1.853 177.665 175.800 0.020 0.000 1.109 161 F CA 0.831 58.844 58.000 0.022 0.000 1.232 161 F CB 1.557 40.572 39.000 0.025 0.000 1.157 161 F HN 0.100 nan 8.300 nan 0.000 0.564 162 T N -2.135 112.540 114.554 0.202 0.000 3.054 162 T HA 0.310 4.660 4.350 -0.001 0.000 0.255 162 T C 0.057 174.824 174.700 0.111 0.000 1.035 162 T CA 0.382 62.553 62.100 0.117 0.000 0.941 162 T CB -0.371 68.539 68.868 0.070 0.000 1.026 162 T HN 0.547 nan 8.240 nan 0.000 0.533 163 S N -1.495 114.290 115.700 0.142 0.000 2.615 163 S HA 0.601 5.070 4.470 -0.001 0.000 0.269 163 S C 0.776 175.412 174.600 0.060 0.000 1.161 163 S CA -0.211 58.042 58.200 0.088 0.000 0.817 163 S CB 0.875 64.120 63.200 0.075 0.000 1.131 163 S HN 1.206 nan 8.310 nan 0.000 0.467 164 G N -0.314 108.498 108.800 0.020 0.000 2.168 164 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.257 164 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.257 164 G C 0.093 174.953 174.900 -0.066 0.000 0.997 164 G CA 0.230 45.316 45.100 -0.024 0.000 0.708 164 G HN 1.303 nan 8.290 nan 0.000 0.520 165 V N 1.271 121.163 119.914 -0.037 0.000 2.686 165 V HA 0.661 4.780 4.120 -0.001 0.000 0.295 165 V C 0.994 177.069 176.094 -0.033 0.000 1.055 165 V CA 0.620 62.891 62.300 -0.049 0.000 1.050 165 V CB 1.403 33.236 31.823 0.015 0.000 0.984 165 V HN 0.817 nan 8.190 nan 0.000 0.482 166 T N 0.145 114.674 114.554 -0.042 0.000 2.901 166 T HA 0.317 4.667 4.350 -0.001 0.000 0.293 166 T C 0.834 175.527 174.700 -0.011 0.000 1.084 166 T CA -0.243 61.844 62.100 -0.021 0.000 1.008 166 T CB 1.364 70.217 68.868 -0.026 0.000 1.170 166 T HN 0.658 nan 8.240 nan 0.000 0.509 167 N N 1.380 120.081 118.700 0.002 0.000 2.205 167 N HA -0.210 4.529 4.740 -0.001 0.000 0.186 167 N C 0.938 176.451 175.510 0.006 0.000 1.015 167 N CA 1.638 54.695 53.050 0.010 0.000 0.862 167 N CB -0.429 38.069 38.487 0.018 0.000 0.986 167 N HN 0.702 nan 8.380 nan 0.000 0.429 168 N N -0.292 118.406 118.700 -0.004 0.000 2.380 168 N HA 0.193 4.933 4.740 -0.001 0.000 0.255 168 N C 0.218 175.709 175.510 -0.032 0.000 1.158 168 N CA -0.238 52.806 53.050 -0.010 0.000 0.878 168 N CB -0.243 38.239 38.487 -0.008 0.000 1.138 168 N HN 0.292 nan 8.380 nan 0.000 0.509 169 G N 0.990 109.766 108.800 -0.041 0.000 2.664 169 G HA2 0.324 4.284 3.960 -0.001 0.000 0.242 169 G HA3 0.324 4.284 3.960 -0.001 0.000 0.242 169 G C 0.257 175.116 174.900 -0.069 0.000 1.225 169 G CA -0.287 44.768 45.100 -0.074 0.000 0.849 169 G HN 0.612 nan 8.290 nan 0.000 0.581 170 R N 0.081 120.525 120.500 -0.094 0.000 2.762 170 R HA 0.216 4.556 4.340 -0.001 0.000 0.271 170 R C -0.790 175.465 176.300 -0.076 0.000 1.038 170 R CA -0.703 55.354 56.100 -0.072 0.000 0.906 170 R CB -0.020 30.234 30.300 -0.077 0.000 1.259 170 R HN 0.679 nan 8.270 nan 0.000 0.457 171 D N 0.085 120.459 120.400 -0.042 0.000 2.419 171 D HA 0.025 4.665 4.640 -0.001 0.000 0.236 171 D C 0.836 177.117 176.300 -0.032 0.000 1.165 171 D CA 0.352 54.346 54.000 -0.011 0.000 0.882 171 D CB 0.875 41.673 40.800 -0.002 0.000 1.201 171 D HN 0.605 nan 8.370 nan 0.000 0.443 172 A N 2.273 125.099 122.820 0.010 0.000 1.972 172 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 172 A C 2.465 180.043 177.584 -0.010 0.000 1.169 172 A CA 0.721 52.754 52.037 -0.007 0.000 0.635 172 A CB -0.627 18.393 19.000 0.034 0.000 0.810 172 A HN 0.665 nan 8.150 nan 0.000 0.446 173 L N -1.473 119.661 121.223 -0.148 0.000 2.353 173 L HA -0.101 4.239 4.340 -0.001 0.000 0.220 173 L C 2.086 178.901 176.870 -0.091 0.000 1.133 173 L CA 0.979 55.692 54.840 -0.212 0.000 0.798 173 L CB -0.217 41.639 42.059 -0.339 0.000 0.922 173 L HN 0.335 nan 8.230 nan 0.000 0.445 174 R N -1.372 119.063 120.500 -0.108 0.000 2.543 174 R HA 0.185 4.525 4.340 -0.001 0.000 0.323 174 R C 0.206 176.400 176.300 -0.177 0.000 1.002 174 R CA -0.177 55.831 56.100 -0.153 0.000 1.106 174 R CB 0.551 30.763 30.300 -0.146 0.000 1.280 174 R HN 0.367 nan 8.270 nan 0.000 0.549 175 Q N 1.511 121.219 119.800 -0.155 0.000 2.237 175 Q HA 0.250 4.590 4.340 -0.001 0.000 0.219 175 Q C -0.273 175.582 176.000 -0.243 0.000 0.999 175 Q CA -0.416 55.291 55.803 -0.159 0.000 0.959 175 Q CB 1.074 29.752 28.738 -0.100 0.000 1.173 175 Q HN 0.200 nan 8.270 nan 0.000 0.527 176 N N -1.331 117.292 118.700 -0.128 0.000 2.710 176 N HA 0.246 4.985 4.740 -0.001 0.000 0.257 176 N C -0.905 174.625 175.510 0.034 0.000 1.140 176 N CA -0.466 52.581 53.050 -0.004 0.000 0.953 176 N CB 1.013 39.493 38.487 -0.010 0.000 1.664 176 N HN 0.627 nan 8.380 nan 0.000 0.497 177 G N 0.173 109.024 108.800 0.085 0.000 2.508 177 G HA2 0.211 4.171 3.960 -0.001 0.000 0.278 177 G HA3 0.211 4.171 3.960 -0.001 0.000 0.278 177 G C -0.388 174.550 174.900 0.064 0.000 1.389 177 G CA -0.285 44.844 45.100 0.048 0.000 1.050 177 G HN 0.633 nan 8.290 nan 0.000 0.522 178 D N -0.342 120.092 120.400 0.057 0.000 2.443 178 D HA 0.440 5.080 4.640 -0.001 0.000 0.239 178 D C 0.589 176.949 176.300 0.100 0.000 1.136 178 D CA 0.847 54.897 54.000 0.083 0.000 0.879 178 D CB 1.247 42.093 40.800 0.078 0.000 1.195 178 D HN 0.532 nan 8.370 nan 0.000 0.443 179 G N -0.531 108.355 108.800 0.143 0.000 2.619 179 G HA2 0.568 4.527 3.960 -0.001 0.000 0.296 179 G HA3 0.568 4.527 3.960 -0.001 0.000 0.296 179 G C -1.455 173.551 174.900 0.176 0.000 1.334 179 G CA -0.557 44.626 45.100 0.137 0.000 0.934 179 G HN 0.407 nan 8.290 nan 0.000 0.476 180 V N -0.161 119.808 119.914 0.092 0.000 2.841 180 V HA 0.991 5.111 4.120 -0.001 0.000 0.310 180 V C 0.030 176.083 176.094 -0.069 0.000 1.090 180 V CA 0.449 62.751 62.300 0.003 0.000 0.930 180 V CB 1.954 33.803 31.823 0.044 0.000 1.014 180 V HN 1.601 nan 8.190 nan 0.000 0.425 181 G N 2.687 111.402 108.800 -0.142 0.000 2.682 181 G HA2 0.835 4.794 3.960 -0.001 0.000 0.290 181 G HA3 0.835 4.794 3.960 -0.001 0.000 0.290 181 G C -0.657 174.162 174.900 -0.135 0.000 1.425 181 G CA -0.255 44.769 45.100 -0.126 0.000 0.807 181 G HN 1.442 nan 8.290 nan 0.000 0.482 182 G N -1.037 107.702 108.800 -0.102 0.000 2.704 182 G HA2 0.766 4.726 3.960 -0.001 0.000 0.293 182 G HA3 0.766 4.726 3.960 -0.001 0.000 0.293 182 G C -0.787 174.083 174.900 -0.051 0.000 1.421 182 G CA 0.339 45.403 45.100 -0.060 0.000 0.870 182 G HN 1.663 nan 8.290 nan 0.000 0.492 183 S N -0.461 115.233 115.700 -0.010 0.000 2.546 183 S HA 0.827 5.297 4.470 -0.001 0.000 0.274 183 S C -1.021 173.615 174.600 0.059 0.000 1.121 183 S CA -0.785 57.403 58.200 -0.021 0.000 0.887 183 S CB 1.812 64.964 63.200 -0.080 0.000 1.094 183 S HN 0.717 nan 8.310 nan 0.000 0.474 184 I N 2.198 122.795 120.570 0.046 0.000 2.533 184 I HA 0.565 4.735 4.170 -0.001 0.000 0.290 184 I C -0.577 175.596 176.117 0.093 0.000 1.056 184 I CA -0.602 60.767 61.300 0.115 0.000 1.057 184 I CB 2.613 40.673 38.000 0.099 0.000 1.240 184 I HN 0.953 nan 8.210 nan 0.000 0.423 185 T N 1.644 116.289 114.554 0.151 0.000 2.900 185 T HA 0.596 4.946 4.350 -0.001 0.000 0.295 185 T C -1.376 173.526 174.700 0.335 0.000 1.044 185 T CA -0.802 61.428 62.100 0.217 0.000 0.995 185 T CB 2.218 71.190 68.868 0.173 0.000 1.072 185 T HN 0.427 nan 8.240 nan 0.000 0.473 186 Y N 1.049 121.481 120.300 0.220 0.000 2.373 186 Y HA 0.541 5.090 4.550 -0.000 0.000 0.336 186 Y C -1.481 174.541 175.900 0.204 0.000 0.979 186 Y CA -1.300 56.909 58.100 0.183 0.000 1.080 186 Y CB 1.863 40.403 38.460 0.134 0.000 1.190 186 Y HN 0.804 nan 8.280 nan 0.000 0.446 187 D N 5.802 125.977 120.400 -0.374 0.000 2.481 187 D HA 0.114 4.753 4.640 -0.001 0.000 0.246 187 D C -1.838 174.185 176.300 -0.461 0.000 1.109 187 D CA -0.226 53.586 54.000 -0.314 0.000 0.845 187 D CB 1.761 42.482 40.800 -0.131 0.000 1.160 187 D HN 0.515 nan 8.370 nan 0.000 0.534 188 Y N 2.961 122.979 120.300 -0.470 0.000 2.328 188 Y HA 0.151 4.700 4.550 -0.001 0.000 0.333 188 Y C 0.938 176.816 175.900 -0.037 0.000 0.958 188 Y CA -0.305 57.634 58.100 -0.268 0.000 1.167 188 Y CB 0.456 38.809 38.460 -0.179 0.000 1.151 188 Y HN 0.543 nan 8.280 nan 0.000 0.470 189 E N 2.465 122.350 120.200 -0.526 0.000 3.211 189 E HA -0.350 4.000 4.350 -0.001 0.000 0.393 189 E C 1.149 177.565 176.600 -0.307 0.000 1.515 189 E CA 1.437 57.583 56.400 -0.423 0.000 1.385 189 E CB -1.323 28.096 29.700 -0.467 0.000 1.616 189 E HN 0.833 nan 8.360 nan 0.000 0.489 190 G N 0.250 108.843 108.800 -0.345 0.000 2.551 190 G HA2 0.173 4.133 3.960 -0.001 0.000 0.216 190 G HA3 0.173 4.133 3.960 -0.001 0.000 0.216 190 G C 0.304 174.831 174.900 -0.620 0.000 1.137 190 G CA 0.096 44.814 45.100 -0.638 0.000 0.798 190 G HN 0.093 nan 8.290 nan 0.000 0.536 191 F N 0.485 120.326 119.950 -0.181 0.000 2.382 191 F HA 0.589 5.116 4.527 -0.000 0.000 0.331 191 F C 0.849 176.533 175.800 -0.193 0.000 1.121 191 F CA -0.099 57.844 58.000 -0.094 0.000 1.183 191 F CB 1.696 40.727 39.000 0.051 0.000 1.207 191 F HN 0.054 nan 8.300 nan 0.000 0.555 192 G N 1.953 110.731 108.800 -0.036 0.000 2.682 192 G HA2 0.642 4.601 3.960 -0.001 0.000 0.300 192 G HA3 0.642 4.601 3.960 -0.001 0.000 0.300 192 G C -2.118 172.813 174.900 0.052 0.000 1.391 192 G CA -0.574 44.437 45.100 -0.149 0.000 0.990 192 G HN 0.719 nan 8.290 nan 0.000 0.501 193 I N 0.913 121.670 120.570 0.312 0.000 2.722 193 I HA 0.861 5.030 4.170 -0.001 0.000 0.295 193 I C -0.159 176.246 176.117 0.481 0.000 1.161 193 I CA -0.639 60.897 61.300 0.394 0.000 1.032 193 I CB 2.318 40.481 38.000 0.273 0.000 1.244 193 I HN 0.879 nan 8.210 nan 0.000 0.421 194 G N 3.597 112.615 108.800 0.364 0.000 2.677 194 G HA2 0.715 4.675 3.960 -0.001 0.000 0.291 194 G HA3 0.715 4.675 3.960 -0.001 0.000 0.291 194 G C -1.590 173.337 174.900 0.045 0.000 1.435 194 G CA -0.431 44.747 45.100 0.129 0.000 0.826 194 G HN 0.934 nan 8.290 nan 0.000 0.491 195 G N -1.424 107.370 108.800 -0.010 0.000 2.718 195 G HA2 0.948 4.908 3.960 -0.001 0.000 0.295 195 G HA3 0.948 4.908 3.960 -0.001 0.000 0.295 195 G C -1.026 173.848 174.900 -0.043 0.000 1.421 195 G CA 0.332 45.431 45.100 -0.001 0.000 0.902 195 G HN 1.792 nan 8.290 nan 0.000 0.501 196 A N 0.569 123.362 122.820 -0.045 0.000 2.572 196 A HA 0.854 5.173 4.320 -0.001 0.000 0.295 196 A C -1.525 176.011 177.584 -0.080 0.000 1.072 196 A CA -0.605 51.386 52.037 -0.077 0.000 0.691 196 A CB 1.718 20.640 19.000 -0.131 0.000 1.291 196 A HN 1.484 nan 8.150 nan 0.000 0.404 197 I N 1.285 121.785 120.570 -0.117 0.000 2.619 197 I HA 0.688 4.858 4.170 -0.001 0.000 0.292 197 I C -0.503 175.487 176.117 -0.212 0.000 1.100 197 I CA -0.212 60.959 61.300 -0.214 0.000 1.043 197 I CB 2.194 40.091 38.000 -0.172 0.000 1.239 197 I HN 0.927 nan 8.210 nan 0.000 0.420 198 S N 4.212 119.749 115.700 -0.273 0.000 2.549 198 S HA 0.742 5.211 4.470 -0.001 0.000 0.280 198 S C -0.963 173.510 174.600 -0.212 0.000 1.109 198 S CA -0.635 57.455 58.200 -0.184 0.000 0.905 198 S CB 1.939 65.069 63.200 -0.116 0.000 1.081 198 S HN 0.623 nan 8.310 nan 0.000 0.477 199 S N 1.262 116.881 115.700 -0.135 0.000 2.750 199 S HA 0.665 5.134 4.470 -0.001 0.000 0.276 199 S C -1.380 173.170 174.600 -0.083 0.000 1.165 199 S CA -0.436 57.685 58.200 -0.131 0.000 1.047 199 S CB 0.832 63.971 63.200 -0.101 0.000 1.056 199 S HN 0.785 nan 8.310 nan 0.000 0.481 200 S N 3.697 119.312 115.700 -0.141 0.000 2.500 200 S HA 0.462 4.932 4.470 -0.001 0.000 0.301 200 S C -0.583 173.942 174.600 -0.125 0.000 1.092 200 S CA -0.836 57.315 58.200 -0.083 0.000 1.030 200 S CB 1.612 64.796 63.200 -0.027 0.000 1.031 200 S HN 0.751 nan 8.310 nan 0.000 0.483 201 K N 1.792 122.170 120.400 -0.038 0.000 2.382 201 K HA 0.200 4.519 4.320 -0.001 0.000 0.275 201 K C -0.198 176.384 176.600 -0.031 0.000 1.009 201 K CA 0.021 56.283 56.287 -0.042 0.000 0.970 201 K CB 0.482 32.979 32.500 -0.006 0.000 0.934 201 K HN 0.486 nan 8.250 nan 0.000 0.479 202 R N 1.259 121.716 120.500 -0.071 0.000 2.428 202 R HA 0.157 4.497 4.340 -0.001 0.000 0.294 202 R C -0.078 176.202 176.300 -0.033 0.000 1.000 202 R CA -0.523 55.542 56.100 -0.058 0.000 0.960 202 R CB 1.549 31.745 30.300 -0.174 0.000 1.076 202 R HN 0.735 nan 8.270 nan 0.000 0.475 203 T N -1.744 112.797 114.554 -0.022 0.000 2.874 203 T HA 0.098 4.447 4.350 -0.001 0.000 0.281 203 T C 0.639 175.340 174.700 0.002 0.000 0.994 203 T CA -0.842 61.251 62.100 -0.012 0.000 1.015 203 T CB 0.980 69.836 68.868 -0.020 0.000 1.028 203 T HN 0.384 nan 8.240 nan 0.000 0.523 204 D N 1.037 121.449 120.400 0.020 0.000 2.144 204 D HA -0.034 4.606 4.640 -0.001 0.000 0.199 204 D C 2.317 178.670 176.300 0.088 0.000 0.984 204 D CA 1.593 55.622 54.000 0.049 0.000 0.834 204 D CB -0.745 40.087 40.800 0.053 0.000 0.955 204 D HN 0.765 nan 8.370 nan 0.000 0.465 205 A N 0.650 123.518 122.820 0.080 0.000 2.024 205 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 205 A C 2.040 179.755 177.584 0.217 0.000 1.164 205 A CA 1.334 53.454 52.037 0.138 0.000 0.643 205 A CB -0.474 18.560 19.000 0.058 0.000 0.806 205 A HN 0.262 nan 8.150 nan 0.000 0.451 206 Q N -0.593 119.280 119.800 0.121 0.000 2.269 206 Q HA 0.017 4.356 4.340 -0.001 0.000 0.201 206 Q C 0.182 176.309 176.000 0.212 0.000 0.946 206 Q CA 0.533 56.399 55.803 0.106 0.000 0.877 206 Q CB 0.041 28.665 28.738 -0.190 0.000 0.963 206 Q HN 0.498 nan 8.270 nan 0.000 0.472 207 N N 1.760 120.552 118.700 0.154 0.000 2.575 207 N HA 0.032 4.772 4.740 -0.001 0.000 0.275 207 N C -0.491 175.128 175.510 0.182 0.000 1.202 207 N CA 0.210 53.349 53.050 0.148 0.000 0.945 207 N CB 0.559 39.086 38.487 0.068 0.000 1.247 207 N HN 0.236 nan 8.380 nan 0.000 0.510 208 T N -4.364 110.350 114.554 0.267 0.000 2.948 208 T HA 0.571 4.921 4.350 -0.001 0.000 0.285 208 T C 1.397 176.194 174.700 0.163 0.000 1.019 208 T CA -0.721 61.492 62.100 0.189 0.000 1.013 208 T CB 1.884 70.855 68.868 0.172 0.000 1.117 208 T HN -0.009 nan 8.240 nan 0.000 0.533 209 A N 0.345 123.217 122.820 0.088 0.000 2.125 209 A HA 0.279 4.599 4.320 -0.001 0.000 0.219 209 A C 2.417 180.007 177.584 0.010 0.000 1.156 209 A CA 1.382 53.455 52.037 0.060 0.000 0.671 209 A CB -1.391 17.631 19.000 0.036 0.000 0.794 209 A HN 1.237 nan 8.150 nan 0.000 0.459 210 A N -1.789 120.980 122.820 -0.086 0.000 2.172 210 A HA 0.233 4.552 4.320 -0.001 0.000 0.216 210 A C 0.248 177.577 177.584 -0.425 0.000 1.154 210 A CA 0.575 52.433 52.037 -0.298 0.000 0.701 210 A CB -0.306 18.409 19.000 -0.475 0.000 0.789 210 A HN 0.467 nan 8.150 nan 0.000 0.465 211 Y N -0.409 119.978 120.300 0.145 0.000 2.391 211 Y HA 0.513 5.063 4.550 -0.001 0.000 0.341 211 Y C 0.332 176.362 175.900 0.217 0.000 0.965 211 Y CA -1.917 56.292 58.100 0.181 0.000 1.067 211 Y CB 0.935 39.580 38.460 0.308 0.000 1.199 211 Y HN 0.262 nan 8.280 nan 0.000 0.450 212 I N -0.174 120.615 120.570 0.365 0.000 2.882 212 I HA 0.617 4.786 4.170 -0.001 0.000 0.286 212 I C 1.031 177.387 176.117 0.399 0.000 1.139 212 I CA -0.017 61.479 61.300 0.327 0.000 1.379 212 I CB 0.475 38.662 38.000 0.311 0.000 1.410 212 I HN 0.842 nan 8.210 nan 0.000 0.594 213 G N 3.063 112.053 108.800 0.316 0.000 2.248 213 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.252 213 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.252 213 G C -0.215 174.828 174.900 0.239 0.000 1.085 213 G CA -0.090 45.191 45.100 0.301 0.000 0.845 213 G HN 0.930 nan 8.290 nan 0.000 0.494 214 N N 0.223 119.041 118.700 0.195 0.000 2.454 214 N HA 0.482 5.221 4.740 -0.001 0.000 0.254 214 N C 0.593 176.139 175.510 0.060 0.000 1.228 214 N CA 0.968 54.092 53.050 0.125 0.000 0.900 214 N CB 0.815 39.375 38.487 0.122 0.000 1.089 214 N HN 0.843 nan 8.380 nan 0.000 0.449 215 G N 0.199 109.001 108.800 0.003 0.000 2.519 215 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.292 215 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.292 215 G C -0.106 174.759 174.900 -0.058 0.000 1.507 215 G CA -0.505 44.582 45.100 -0.022 0.000 0.806 215 G HN 0.471 nan 8.290 nan 0.000 0.523 216 D N -0.449 119.922 120.400 -0.049 0.000 2.117 216 D HA -0.003 4.637 4.640 -0.001 0.000 0.198 216 D C 0.647 176.892 176.300 -0.091 0.000 0.982 216 D CA 0.979 54.946 54.000 -0.054 0.000 0.828 216 D CB 0.339 41.117 40.800 -0.038 0.000 0.967 216 D HN 0.400 nan 8.370 nan 0.000 0.464 217 R N -1.053 119.375 120.500 -0.120 0.000 2.771 217 R HA 0.641 4.981 4.340 -0.001 0.000 0.274 217 R C -1.014 175.130 176.300 -0.259 0.000 0.987 217 R CA -0.794 55.200 56.100 -0.177 0.000 0.908 217 R CB 2.269 32.494 30.300 -0.125 0.000 1.213 217 R HN -0.128 nan 8.270 nan 0.000 0.468 218 A N 1.883 124.436 122.820 -0.445 0.000 2.260 218 A HA 0.511 4.830 4.320 -0.001 0.000 0.314 218 A C -0.835 176.538 177.584 -0.350 0.000 1.257 218 A CA -0.445 51.245 52.037 -0.578 0.000 0.871 218 A CB 0.628 18.754 19.000 -1.456 0.000 1.166 218 A HN 0.686 nan 8.150 nan 0.000 0.522 219 E N 0.706 120.821 120.200 -0.141 0.000 2.256 219 E HA 0.657 5.006 4.350 -0.001 0.000 0.267 219 E C -0.427 176.143 176.600 -0.050 0.000 0.892 219 E CA -0.559 55.779 56.400 -0.104 0.000 0.775 219 E CB 2.256 31.963 29.700 0.012 0.000 1.207 219 E HN 0.686 nan 8.360 nan 0.000 0.420 220 T N -0.708 113.685 114.554 -0.268 0.000 2.912 220 T HA 0.648 4.997 4.350 -0.001 0.000 0.299 220 T C -1.417 173.023 174.700 -0.434 0.000 1.052 220 T CA -0.720 61.268 62.100 -0.186 0.000 0.996 220 T CB 0.500 69.299 68.868 -0.115 0.000 1.070 220 T HN 0.370 nan 8.240 nan 0.000 0.465 221 Y N 0.775 121.081 120.300 0.009 0.000 2.346 221 Y HA 0.604 5.153 4.550 -0.001 0.000 0.332 221 Y C 0.257 176.143 175.900 -0.024 0.000 0.985 221 Y CA -0.835 57.272 58.100 0.013 0.000 1.112 221 Y CB 2.756 41.256 38.460 0.068 0.000 1.170 221 Y HN 0.785 nan 8.280 nan 0.000 0.447 222 T N 2.150 116.758 114.554 0.091 0.000 2.886 222 T HA 0.710 5.060 4.350 -0.001 0.000 0.292 222 T C -0.126 174.619 174.700 0.076 0.000 1.012 222 T CA -0.926 61.195 62.100 0.035 0.000 0.982 222 T CB 1.748 70.583 68.868 -0.055 0.000 1.018 222 T HN 0.853 nan 8.240 nan 0.000 0.451 223 G N 0.380 109.258 108.800 0.130 0.000 2.482 223 G HA2 0.747 4.707 3.960 -0.001 0.000 0.317 223 G HA3 0.747 4.707 3.960 -0.001 0.000 0.317 223 G C -0.671 174.326 174.900 0.163 0.000 1.241 223 G CA -0.855 44.334 45.100 0.150 0.000 0.967 223 G HN 0.947 nan 8.290 nan 0.000 0.482 224 G N -0.466 108.443 108.800 0.182 0.000 2.696 224 G HA2 0.650 4.610 3.960 -0.001 0.000 0.295 224 G HA3 0.650 4.610 3.960 -0.001 0.000 0.295 224 G C -1.445 173.716 174.900 0.434 0.000 1.398 224 G CA -0.662 44.611 45.100 0.288 0.000 0.920 224 G HN 0.664 nan 8.290 nan 0.000 0.492 225 L N 0.293 121.741 121.223 0.376 0.000 2.409 225 L HA 0.733 5.072 4.340 -0.001 0.000 0.262 225 L C -0.408 176.459 176.870 -0.006 0.000 0.992 225 L CA -0.938 54.030 54.840 0.214 0.000 0.817 225 L CB 2.925 45.077 42.059 0.156 0.000 1.350 225 L HN 0.567 nan 8.230 nan 0.000 0.411 226 K N 1.594 121.841 120.400 -0.256 0.000 2.523 226 K HA 0.468 4.787 4.320 -0.001 0.000 0.257 226 K C -2.233 174.148 176.600 -0.365 0.000 0.932 226 K CA -0.639 55.326 56.287 -0.538 0.000 0.812 226 K CB 2.748 34.531 32.500 -1.194 0.000 1.326 226 K HN 0.488 nan 8.250 nan 0.000 0.433 227 Y N 2.277 122.226 120.300 -0.585 0.000 2.373 227 Y HA 0.386 4.936 4.550 -0.000 0.000 0.336 227 Y C -1.638 173.899 175.900 -0.604 0.000 0.979 227 Y CA -0.656 57.095 58.100 -0.582 0.000 1.080 227 Y CB 1.808 39.970 38.460 -0.495 0.000 1.190 227 Y HN 0.658 nan 8.280 nan 0.000 0.446 228 D N 5.084 124.787 120.400 -1.162 0.000 2.364 228 D HA 0.651 5.291 4.640 -0.001 0.000 0.251 228 D C -1.550 174.270 176.300 -0.800 0.000 1.282 228 D CA 0.173 53.738 54.000 -0.725 0.000 0.927 228 D CB 0.544 41.120 40.800 -0.373 0.000 1.267 228 D HN 0.825 nan 8.370 nan 0.000 0.531 229 A N 2.209 124.522 122.820 -0.846 0.000 2.586 229 A HA 0.593 4.913 4.320 -0.001 0.000 0.290 229 A C -0.316 177.120 177.584 -0.246 0.000 1.086 229 A CA -0.746 50.972 52.037 -0.532 0.000 0.665 229 A CB 0.670 19.311 19.000 -0.598 0.000 1.279 229 A HN 0.192 nan 8.150 nan 0.000 0.423 230 N N 1.377 119.984 118.700 -0.155 0.000 2.721 230 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 230 N C 0.145 175.588 175.510 -0.111 0.000 1.072 230 N CA 1.483 54.490 53.050 -0.072 0.000 0.710 230 N CB -1.234 37.270 38.487 0.028 0.000 0.993 230 N HN 0.828 nan 8.380 nan 0.000 0.547 231 N N -2.344 116.222 118.700 -0.223 0.000 2.753 231 N HA -0.225 4.515 4.740 -0.001 0.000 0.251 231 N C -0.568 174.690 175.510 -0.421 0.000 1.097 231 N CA 1.340 54.142 53.050 -0.413 0.000 0.786 231 N CB -1.185 36.917 38.487 -0.641 0.000 1.137 231 N HN 0.639 nan 8.380 nan 0.000 0.566 232 I N 0.338 120.832 120.570 -0.128 0.000 2.433 232 I HA 0.306 4.475 4.170 -0.001 0.000 0.292 232 I C -0.440 175.705 176.117 0.048 0.000 1.001 232 I CA -0.870 60.462 61.300 0.053 0.000 1.119 232 I CB 1.585 39.706 38.000 0.201 0.000 1.289 232 I HN -0.045 nan 8.210 nan 0.000 0.438 233 Y N 7.088 127.356 120.300 -0.053 0.000 2.331 233 Y HA 0.693 5.243 4.550 -0.000 0.000 0.334 233 Y C -1.482 174.409 175.900 -0.015 0.000 0.960 233 Y CA -0.624 57.425 58.100 -0.084 0.000 1.130 233 Y CB 1.172 39.558 38.460 -0.123 0.000 1.164 233 Y HN 0.358 nan 8.280 nan 0.000 0.458 234 L N 5.825 126.790 121.223 -0.430 0.000 2.386 234 L HA 0.978 5.317 4.340 -0.001 0.000 0.271 234 L C -0.871 175.721 176.870 -0.464 0.000 0.993 234 L CA -1.000 53.682 54.840 -0.263 0.000 0.819 234 L CB 1.987 43.987 42.059 -0.097 0.000 1.294 234 L HN 0.750 nan 8.230 nan 0.000 0.414 235 A N 2.437 125.119 122.820 -0.230 0.000 2.604 235 A HA 0.969 5.288 4.320 -0.001 0.000 0.295 235 A C -1.599 175.978 177.584 -0.013 0.000 1.067 235 A CA -0.277 51.670 52.037 -0.149 0.000 0.683 235 A CB 2.047 20.970 19.000 -0.128 0.000 1.281 235 A HN 0.821 nan 8.150 nan 0.000 0.407 236 A N 0.806 123.649 122.820 0.037 0.000 2.549 236 A HA 0.820 5.139 4.320 -0.001 0.000 0.297 236 A C -1.013 176.618 177.584 0.077 0.000 1.061 236 A CA -0.337 51.699 52.037 -0.002 0.000 0.690 236 A CB 1.679 20.730 19.000 0.086 0.000 1.287 236 A HN 1.931 nan 8.150 nan 0.000 0.402 237 Q N 0.264 120.052 119.800 -0.019 0.000 2.359 237 Q HA 0.716 5.056 4.340 -0.001 0.000 0.274 237 Q C -1.708 174.401 176.000 0.181 0.000 1.074 237 Q CA -0.637 55.223 55.803 0.095 0.000 0.810 237 Q CB 1.763 30.529 28.738 0.047 0.000 1.342 237 Q HN 0.922 nan 8.270 nan 0.000 0.427 238 Y N 0.871 121.264 120.300 0.155 0.000 2.391 238 Y HA 0.737 5.287 4.550 -0.001 0.000 0.341 238 Y C -1.415 174.571 175.900 0.143 0.000 0.965 238 Y CA -0.424 57.809 58.100 0.222 0.000 1.067 238 Y CB 2.541 41.169 38.460 0.279 0.000 1.199 238 Y HN 0.844 nan 8.280 nan 0.000 0.450 239 T N 6.221 120.418 114.554 -0.594 0.000 2.881 239 T HA 0.303 4.653 4.350 -0.001 0.000 0.290 239 T C -1.356 172.993 174.700 -0.584 0.000 1.000 239 T CA -0.675 61.177 62.100 -0.414 0.000 0.978 239 T CB 1.537 70.308 68.868 -0.162 0.000 0.997 239 T HN 0.650 nan 8.240 nan 0.000 0.443 240 Q N 2.035 121.647 119.800 -0.312 0.000 2.322 240 Q HA 0.642 4.982 4.340 -0.001 0.000 0.265 240 Q C -0.509 175.432 176.000 -0.099 0.000 0.985 240 Q CA -0.632 55.046 55.803 -0.209 0.000 0.849 240 Q CB 1.094 29.808 28.738 -0.041 0.000 1.274 240 Q HN 0.818 nan 8.270 nan 0.000 0.449 241 T N 0.028 114.419 114.554 -0.273 0.000 2.907 241 T HA 0.608 4.957 4.350 -0.001 0.000 0.292 241 T C -1.164 173.241 174.700 -0.491 0.000 1.043 241 T CA -0.555 61.428 62.100 -0.194 0.000 1.003 241 T CB 0.884 69.714 68.868 -0.062 0.000 1.084 241 T HN 0.430 nan 8.240 nan 0.000 0.483 242 Y N 1.109 121.435 120.300 0.044 0.000 2.329 242 Y HA 0.425 4.975 4.550 -0.001 0.000 0.328 242 Y C 0.558 176.431 175.900 -0.046 0.000 0.992 242 Y CA -1.086 57.028 58.100 0.025 0.000 1.151 242 Y CB 1.339 39.823 38.460 0.040 0.000 1.150 242 Y HN 0.807 nan 8.280 nan 0.000 0.450 243 N N 1.271 120.029 118.700 0.097 0.000 2.721 243 N HA -0.246 4.493 4.740 -0.001 0.000 0.249 243 N C 0.379 175.813 175.510 -0.126 0.000 1.072 243 N CA 1.077 54.135 53.050 0.012 0.000 0.710 243 N CB -0.826 37.615 38.487 -0.076 0.000 0.993 243 N HN 0.806 nan 8.380 nan 0.000 0.547 244 A N -1.471 121.381 122.820 0.053 0.000 2.140 244 A HA 0.177 4.496 4.320 -0.001 0.000 0.199 244 A C 0.791 178.662 177.584 0.479 0.000 1.416 244 A CA 0.500 52.614 52.037 0.130 0.000 1.018 244 A CB 0.485 19.473 19.000 -0.020 0.000 1.117 244 A HN 0.168 nan 8.150 nan 0.000 0.480 245 T N 2.165 116.940 114.554 0.368 0.000 2.749 245 T HA 0.396 4.746 4.350 -0.001 0.000 0.295 245 T C 0.092 174.974 174.700 0.303 0.000 0.936 245 T CA -0.245 62.038 62.100 0.305 0.000 1.060 245 T CB 0.609 69.577 68.868 0.167 0.000 0.904 245 T HN 0.341 nan 8.240 nan 0.000 0.500 246 R N 1.772 122.364 120.500 0.153 0.000 2.590 246 R HA 0.314 4.653 4.340 -0.001 0.000 0.274 246 R C -0.330 175.923 176.300 -0.078 0.000 1.061 246 R CA -0.289 55.721 56.100 -0.149 0.000 1.081 246 R CB 0.433 30.587 30.300 -0.243 0.000 0.984 246 R HN 0.363 nan 8.270 nan 0.000 0.448 247 V N 3.941 123.778 119.914 -0.130 0.000 2.204 247 V HA 0.259 4.379 4.120 -0.001 0.000 0.264 247 V C 1.130 177.119 176.094 -0.175 0.000 1.106 247 V CA 0.230 62.489 62.300 -0.069 0.000 0.947 247 V CB -0.104 31.745 31.823 0.044 0.000 1.164 247 V HN 1.144 nan 8.190 nan 0.000 0.461 248 G N 4.261 112.952 108.800 -0.182 0.000 2.634 248 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.309 248 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.309 248 G C 1.186 175.960 174.900 -0.210 0.000 1.265 248 G CA 0.860 45.841 45.100 -0.199 0.000 0.998 248 G HN 1.279 nan 8.290 nan 0.000 0.551 249 S N 0.000 115.594 115.700 -0.177 0.000 2.593 249 S HA 0.336 4.806 4.470 -0.001 0.000 0.217 249 S C 2.297 176.849 174.600 -0.080 0.000 0.966 249 S CA 1.073 59.193 58.200 -0.133 0.000 0.914 249 S CB 0.112 63.256 63.200 -0.093 0.000 0.776 249 S HN 0.606 nan 8.310 nan 0.000 0.523 250 L N 0.969 122.133 121.223 -0.098 0.000 2.291 250 L HA 0.253 4.593 4.340 -0.001 0.000 0.214 250 L C 1.756 178.682 176.870 0.093 0.000 1.120 250 L CA 0.756 55.598 54.840 0.003 0.000 0.799 250 L CB -0.905 41.149 42.059 -0.008 0.000 0.925 250 L HN 0.709 nan 8.230 nan 0.000 0.446 251 G N -1.834 106.890 108.800 -0.127 0.000 2.250 251 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.189 251 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.189 251 G C -1.582 173.019 174.900 -0.499 0.000 1.298 251 G CA -0.653 44.247 45.100 -0.334 0.000 1.246 251 G HN -0.011 nan 8.290 nan 0.000 0.513 252 W N 0.547 121.919 121.300 0.121 0.000 2.902 252 W HA 0.717 5.376 4.660 -0.001 0.000 0.346 252 W C 0.290 176.881 176.519 0.119 0.000 1.139 252 W CA -0.350 57.063 57.345 0.113 0.000 1.139 252 W CB 2.086 31.622 29.460 0.126 0.000 1.439 252 W HN 1.023 nan 8.180 nan 0.000 0.558 253 A N 1.892 124.912 122.820 0.333 0.000 2.320 253 A HA 0.191 4.511 4.320 -0.001 0.000 0.287 253 A C 0.963 178.659 177.584 0.187 0.000 1.181 253 A CA -0.293 51.872 52.037 0.213 0.000 0.831 253 A CB 0.322 19.406 19.000 0.140 0.000 1.102 253 A HN 0.666 nan 8.150 nan 0.000 0.513 254 N N 1.076 119.874 118.700 0.165 0.000 2.036 254 N HA -0.103 4.636 4.740 -0.001 0.000 0.195 254 N C 0.150 175.729 175.510 0.115 0.000 1.037 254 N CA 1.464 54.603 53.050 0.148 0.000 0.855 254 N CB -0.085 38.485 38.487 0.137 0.000 1.033 254 N HN 0.687 nan 8.380 nan 0.000 0.423 255 K N -0.685 119.741 120.400 0.044 0.000 2.464 255 K HA 0.669 4.988 4.320 -0.001 0.000 0.253 255 K C -1.393 175.155 176.600 -0.087 0.000 0.933 255 K CA -0.627 55.591 56.287 -0.115 0.000 0.801 255 K CB 2.863 35.297 32.500 -0.110 0.000 1.271 255 K HN 0.015 nan 8.250 nan 0.000 0.430 256 A N 2.142 124.869 122.820 -0.155 0.000 2.475 256 A HA 0.504 4.823 4.320 -0.001 0.000 0.301 256 A C -1.520 175.998 177.584 -0.110 0.000 1.059 256 A CA -0.717 51.276 52.037 -0.074 0.000 0.710 256 A CB 1.582 20.574 19.000 -0.014 0.000 1.288 256 A HN 0.661 nan 8.150 nan 0.000 0.408 257 Q N 1.574 121.353 119.800 -0.035 0.000 2.339 257 Q HA 0.370 4.710 4.340 -0.001 0.000 0.268 257 Q C -1.242 174.772 176.000 0.023 0.000 1.027 257 Q CA -0.758 55.030 55.803 -0.025 0.000 0.759 257 Q CB 1.735 30.569 28.738 0.159 0.000 1.244 257 Q HN 0.691 nan 8.270 nan 0.000 0.464 258 N N 2.224 120.869 118.700 -0.092 0.000 2.399 258 N HA 0.518 5.257 4.740 -0.001 0.000 0.295 258 N C -1.481 174.130 175.510 0.167 0.000 1.048 258 N CA -0.285 52.783 53.050 0.030 0.000 0.886 258 N CB 1.426 39.918 38.487 0.008 0.000 1.185 258 N HN 0.448 nan 8.380 nan 0.000 0.487 259 F N 0.617 120.619 119.950 0.087 0.000 2.561 259 F HA 0.409 4.936 4.527 -0.000 0.000 0.313 259 F C -0.972 174.861 175.800 0.055 0.000 1.126 259 F CA -0.604 57.497 58.000 0.168 0.000 0.918 259 F CB 1.561 40.720 39.000 0.264 0.000 1.199 259 F HN 0.355 nan 8.300 nan 0.000 0.444 260 E N 4.393 124.145 120.200 -0.747 0.000 2.292 260 E HA 0.770 5.119 4.350 -0.001 0.000 0.272 260 E C -1.559 174.575 176.600 -0.776 0.000 0.881 260 E CA -1.333 54.707 56.400 -0.600 0.000 0.754 260 E CB 2.242 31.799 29.700 -0.239 0.000 1.201 260 E HN 0.722 nan 8.360 nan 0.000 0.425 261 A N 1.862 124.416 122.820 -0.443 0.000 2.449 261 A HA 0.727 5.047 4.320 -0.001 0.000 0.302 261 A C -1.479 176.097 177.584 -0.014 0.000 1.048 261 A CA -0.708 51.215 52.037 -0.189 0.000 0.708 261 A CB 2.033 21.024 19.000 -0.015 0.000 1.274 261 A HN 0.352 nan 8.150 nan 0.000 0.410 262 V N 0.861 120.798 119.914 0.037 0.000 2.841 262 V HA 0.887 5.007 4.120 -0.001 0.000 0.310 262 V C -0.637 175.521 176.094 0.106 0.000 1.090 262 V CA 0.136 62.492 62.300 0.094 0.000 0.930 262 V CB 1.884 33.790 31.823 0.139 0.000 1.014 262 V HN 2.031 nan 8.190 nan 0.000 0.425 263 A N 5.645 128.536 122.820 0.118 0.000 2.359 263 A HA 0.913 5.233 4.320 -0.001 0.000 0.303 263 A C -0.915 176.752 177.584 0.139 0.000 1.066 263 A CA -0.599 51.507 52.037 0.115 0.000 0.730 263 A CB 1.692 20.743 19.000 0.085 0.000 1.211 263 A HN 0.848 nan 8.150 nan 0.000 0.439 264 Q N 0.465 120.363 119.800 0.164 0.000 2.389 264 Q HA 0.534 4.873 4.340 -0.001 0.000 0.277 264 Q C -2.038 174.049 176.000 0.144 0.000 1.082 264 Q CA -0.638 55.251 55.803 0.144 0.000 0.810 264 Q CB 3.023 31.832 28.738 0.118 0.000 1.374 264 Q HN 0.744 nan 8.270 nan 0.000 0.422 265 Y N 0.868 121.129 120.300 -0.066 0.000 2.477 265 Y HA 0.341 4.891 4.550 -0.000 0.000 0.347 265 Y C -1.278 174.466 175.900 -0.260 0.000 0.981 265 Y CA -0.696 57.288 58.100 -0.194 0.000 1.033 265 Y CB 2.235 40.507 38.460 -0.313 0.000 1.245 265 Y HN 0.553 nan 8.280 nan 0.000 0.455 266 Q N 4.935 124.232 119.800 -0.838 0.000 2.400 266 Q HA 0.406 4.746 4.340 -0.001 0.000 0.255 266 Q C -1.868 173.712 176.000 -0.699 0.000 1.008 266 Q CA -0.307 55.149 55.803 -0.578 0.000 0.841 266 Q CB 0.245 28.723 28.738 -0.433 0.000 1.220 266 Q HN 0.550 nan 8.270 nan 0.000 0.474 267 F N 2.014 121.802 119.950 -0.271 0.000 2.450 267 F HA 0.068 4.594 4.527 -0.001 0.000 0.339 267 F C 1.518 177.152 175.800 -0.277 0.000 1.146 267 F CA 0.072 57.940 58.000 -0.221 0.000 1.267 267 F CB 0.671 39.386 39.000 -0.475 0.000 1.178 267 F HN 0.696 nan 8.300 nan 0.000 0.585 268 D N 1.486 121.962 120.400 0.127 0.000 2.144 268 D HA -0.278 4.362 4.640 -0.001 0.000 0.199 268 D C 1.530 177.896 176.300 0.109 0.000 0.984 268 D CA 1.466 55.521 54.000 0.092 0.000 0.834 268 D CB -1.173 39.726 40.800 0.165 0.000 0.955 268 D HN 0.537 nan 8.370 nan 0.000 0.465 269 F N -1.339 118.711 119.950 0.165 0.000 2.811 269 F HA 0.492 5.018 4.527 -0.001 0.000 0.301 269 F C 1.604 177.501 175.800 0.163 0.000 1.151 269 F CA 0.144 58.233 58.000 0.149 0.000 1.412 269 F CB 0.222 39.304 39.000 0.138 0.000 1.113 269 F HN 0.158 nan 8.300 nan 0.000 0.579 270 G N 0.603 109.224 108.800 -0.298 0.000 2.229 270 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.189 270 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.189 270 G C -0.398 174.319 174.900 -0.305 0.000 1.000 270 G CA -0.164 44.732 45.100 -0.340 0.000 0.663 270 G HN 0.411 nan 8.290 nan 0.000 0.493 271 L N 1.550 122.580 121.223 -0.321 0.000 2.331 271 L HA 0.778 5.117 4.340 -0.001 0.000 0.278 271 L C 0.610 177.552 176.870 0.120 0.000 1.106 271 L CA -0.416 54.428 54.840 0.006 0.000 0.824 271 L CB 0.922 42.994 42.059 0.022 0.000 1.142 271 L HN 0.217 nan 8.230 nan 0.000 0.443 272 R N 6.713 127.304 120.500 0.152 0.000 2.513 272 R HA 0.437 4.777 4.340 -0.001 0.000 0.283 272 R C -2.663 173.729 176.300 0.154 0.000 1.535 272 R CA -1.653 54.529 56.100 0.136 0.000 1.315 272 R CB 1.013 31.410 30.300 0.163 0.000 1.163 272 R HN 0.463 nan 8.270 nan 0.000 0.573 273 P HA 0.086 nan 4.420 nan 0.000 0.274 273 P C -0.931 176.457 177.300 0.147 0.000 1.231 273 P CA -0.211 63.002 63.100 0.189 0.000 0.790 273 P CB 1.745 33.591 31.700 0.243 0.000 0.951 274 S N 1.410 117.193 115.700 0.138 0.000 2.548 274 S HA 0.630 5.099 4.470 -0.001 0.000 0.276 274 S C -1.610 173.070 174.600 0.134 0.000 1.129 274 S CA -0.628 57.646 58.200 0.124 0.000 0.931 274 S CB 0.505 63.766 63.200 0.103 0.000 1.068 274 S HN 0.338 nan 8.310 nan 0.000 0.480 275 L N 4.150 125.449 121.223 0.127 0.000 2.410 275 L HA 0.982 5.321 4.340 -0.001 0.000 0.270 275 L C -0.650 176.294 176.870 0.124 0.000 0.983 275 L CA 0.037 54.953 54.840 0.127 0.000 0.822 275 L CB 1.582 43.709 42.059 0.113 0.000 1.285 275 L HN 0.924 nan 8.230 nan 0.000 0.409 276 A N 3.614 126.512 122.820 0.130 0.000 2.587 276 A HA 0.740 5.060 4.320 -0.001 0.000 0.293 276 A C -2.298 175.366 177.584 0.134 0.000 1.087 276 A CA -0.457 51.645 52.037 0.110 0.000 0.692 276 A CB 1.358 20.404 19.000 0.076 0.000 1.291 276 A HN 0.706 nan 8.150 nan 0.000 0.407 277 Y N 0.833 121.102 120.300 -0.052 0.000 2.386 277 Y HA 0.697 5.247 4.550 -0.001 0.000 0.334 277 Y C -1.922 173.876 175.900 -0.170 0.000 1.002 277 Y CA -1.054 56.997 58.100 -0.082 0.000 1.068 277 Y CB 1.511 40.000 38.460 0.048 0.000 1.203 277 Y HN 0.596 nan 8.280 nan 0.000 0.443 278 L N 5.845 126.453 121.223 -1.026 0.000 2.381 278 L HA 0.643 4.983 4.340 -0.001 0.000 0.268 278 L C -1.215 175.111 176.870 -0.907 0.000 0.997 278 L CA -0.573 53.756 54.840 -0.852 0.000 0.818 278 L CB 2.337 43.908 42.059 -0.813 0.000 1.310 278 L HN 0.724 nan 8.230 nan 0.000 0.416 279 Q N 0.528 120.064 119.800 -0.440 0.000 2.391 279 Q HA 0.787 5.127 4.340 -0.001 0.000 0.279 279 Q C -1.303 174.685 176.000 -0.020 0.000 1.028 279 Q CA -0.812 54.870 55.803 -0.201 0.000 0.836 279 Q CB 2.204 30.900 28.738 -0.069 0.000 1.414 279 Q HN 0.402 nan 8.270 nan 0.000 0.397 280 S N 1.252 116.958 115.700 0.010 0.000 2.707 280 S HA 0.448 4.917 4.470 -0.001 0.000 0.303 280 S C -1.417 173.215 174.600 0.053 0.000 1.132 280 S CA -0.677 57.549 58.200 0.043 0.000 1.046 280 S CB 0.705 63.928 63.200 0.038 0.000 1.004 280 S HN 0.507 nan 8.310 nan 0.000 0.483 281 K N 3.275 123.710 120.400 0.058 0.000 2.339 281 K HA 0.464 4.784 4.320 -0.001 0.000 0.264 281 K C 0.289 176.902 176.600 0.021 0.000 0.986 281 K CA -0.664 55.648 56.287 0.041 0.000 0.866 281 K CB 1.657 34.190 32.500 0.056 0.000 1.103 281 K HN 0.664 nan 8.250 nan 0.000 0.441 282 G N 2.809 111.609 108.800 -0.000 0.000 2.400 282 G HA2 0.386 4.345 3.960 -0.001 0.000 0.301 282 G HA3 0.386 4.345 3.960 -0.001 0.000 0.301 282 G C -0.688 174.199 174.900 -0.022 0.000 1.154 282 G CA -0.565 44.532 45.100 -0.004 0.000 0.852 282 G HN 0.466 nan 8.290 nan 0.000 0.511 283 K N 0.895 121.296 120.400 0.003 0.000 2.464 283 K HA 0.361 4.680 4.320 -0.001 0.000 0.253 283 K C -0.377 176.246 176.600 0.038 0.000 0.933 283 K CA -1.216 55.078 56.287 0.012 0.000 0.801 283 K CB 1.844 34.355 32.500 0.019 0.000 1.271 283 K HN 0.428 nan 8.250 nan 0.000 0.430 284 N N 1.254 119.979 118.700 0.041 0.000 2.727 284 N HA -0.172 4.568 4.740 -0.001 0.000 0.249 284 N C -0.025 175.538 175.510 0.089 0.000 1.048 284 N CA 0.168 53.255 53.050 0.061 0.000 0.714 284 N CB -0.743 37.785 38.487 0.067 0.000 0.959 284 N HN 0.636 nan 8.380 nan 0.000 0.544 285 L N -0.401 120.883 121.223 0.101 0.000 2.201 285 L HA 0.221 4.560 4.340 -0.001 0.000 0.212 285 L C 1.908 178.906 176.870 0.213 0.000 1.105 285 L CA 1.783 56.722 54.840 0.166 0.000 0.775 285 L CB -1.163 41.002 42.059 0.178 0.000 0.913 285 L HN 0.682 nan 8.230 nan 0.000 0.440 286 G N -1.068 107.828 108.800 0.160 0.000 2.707 286 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.686 286 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.686 286 G C 0.225 175.159 174.900 0.057 0.000 1.315 286 G CA -0.369 44.801 45.100 0.116 0.000 0.832 286 G HN 0.217 nan 8.290 nan 0.000 0.573 287 R N -1.016 119.456 120.500 -0.046 0.000 3.758 287 R HA -0.174 4.166 4.340 -0.001 0.000 0.299 287 R C 1.774 177.846 176.300 -0.380 0.000 1.182 287 R CA 2.111 58.076 56.100 -0.225 0.000 0.809 287 R CB -1.713 28.399 30.300 -0.313 0.000 1.249 287 R HN 2.801 nan 8.270 nan 0.000 0.497 288 G N -1.458 107.225 108.800 -0.194 0.000 2.179 288 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.260 288 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.260 288 G C 0.468 175.312 174.900 -0.093 0.000 0.977 288 G CA 0.594 45.609 45.100 -0.143 0.000 0.641 288 G HN 0.369 nan 8.290 nan 0.000 0.533 289 Y N 0.802 121.117 120.300 0.025 0.000 2.293 289 Y HA 0.119 4.669 4.550 -0.001 0.000 0.291 289 Y C 2.089 177.930 175.900 -0.098 0.000 1.137 289 Y CA 0.527 58.610 58.100 -0.028 0.000 1.202 289 Y CB -0.217 38.242 38.460 -0.001 0.000 0.990 289 Y HN 0.399 nan 8.280 nan 0.000 0.537 290 D N -0.807 119.645 120.400 0.087 0.000 3.685 290 D HA -0.264 4.376 4.640 -0.001 0.000 0.152 290 D C -0.599 175.688 176.300 -0.021 0.000 0.966 290 D CA 1.626 55.642 54.000 0.026 0.000 1.085 290 D CB -1.093 39.713 40.800 0.011 0.000 0.521 290 D HN 0.165 nan 8.370 nan 0.000 0.543 291 D N 2.165 122.538 120.400 -0.045 0.000 2.249 291 D HA 0.522 5.161 4.640 -0.001 0.000 0.246 291 D C -0.092 176.115 176.300 -0.155 0.000 1.114 291 D CA 0.232 54.187 54.000 -0.076 0.000 0.854 291 D CB 0.793 41.571 40.800 -0.036 0.000 1.132 291 D HN 0.091 nan 8.370 nan 0.000 0.461 292 E N 1.304 121.357 120.200 -0.245 0.000 2.356 292 E HA 0.220 4.570 4.350 -0.001 0.000 0.275 292 E C -1.119 175.360 176.600 -0.202 0.000 0.904 292 E CA -0.805 55.369 56.400 -0.377 0.000 0.757 292 E CB 1.883 30.926 29.700 -1.096 0.000 1.232 292 E HN 0.247 nan 8.360 nan 0.000 0.442 293 D N 2.152 122.507 120.400 -0.075 0.000 2.371 293 D HA 0.144 4.783 4.640 -0.001 0.000 0.256 293 D C 1.191 177.579 176.300 0.147 0.000 1.193 293 D CA 0.132 54.155 54.000 0.038 0.000 0.881 293 D CB 0.914 41.753 40.800 0.065 0.000 1.143 293 D HN 0.378 nan 8.370 nan 0.000 0.473 294 I N 1.453 122.108 120.570 0.141 0.000 2.703 294 I HA 0.017 4.186 4.170 -0.001 0.000 0.259 294 I C 0.512 176.693 176.117 0.107 0.000 1.151 294 I CA 0.401 61.813 61.300 0.188 0.000 1.470 294 I CB 0.226 38.309 38.000 0.138 0.000 1.112 294 I HN 0.173 nan 8.210 nan 0.000 0.437 295 L N 0.372 121.640 121.223 0.076 0.000 2.505 295 L HA 0.481 4.820 4.340 -0.001 0.000 0.259 295 L C -1.146 175.741 176.870 0.028 0.000 0.952 295 L CA -0.335 54.541 54.840 0.061 0.000 0.840 295 L CB 1.834 43.919 42.059 0.043 0.000 1.358 295 L HN -0.091 nan 8.230 nan 0.000 0.409 296 K N 4.055 124.487 120.400 0.052 0.000 2.670 296 K HA 0.468 4.788 4.320 -0.001 0.000 0.274 296 K C -2.266 174.383 176.600 0.080 0.000 1.068 296 K CA -0.534 55.745 56.287 -0.013 0.000 0.967 296 K CB 1.047 33.587 32.500 0.066 0.000 1.297 296 K HN 0.637 nan 8.250 nan 0.000 0.477 297 Y N -0.478 119.720 120.300 -0.170 0.000 2.592 297 Y HA 0.621 5.171 4.550 -0.001 0.000 0.334 297 Y C -1.759 174.124 175.900 -0.028 0.000 1.136 297 Y CA -1.219 56.823 58.100 -0.097 0.000 1.042 297 Y CB 1.117 39.483 38.460 -0.157 0.000 1.325 297 Y HN -0.034 nan 8.280 nan 0.000 0.457 298 V N 2.292 122.343 119.914 0.230 0.000 2.427 298 V HA 0.341 4.461 4.120 -0.001 0.000 0.286 298 V C -1.086 175.126 176.094 0.196 0.000 1.034 298 V CA -0.340 62.084 62.300 0.207 0.000 0.893 298 V CB 1.472 33.397 31.823 0.169 0.000 0.982 298 V HN 0.851 nan 8.190 nan 0.000 0.452 299 D N 2.930 123.452 120.400 0.203 0.000 2.408 299 D HA 0.532 5.171 4.640 -0.001 0.000 0.243 299 D C -1.158 175.253 176.300 0.186 0.000 1.075 299 D CA -0.194 53.943 54.000 0.229 0.000 0.832 299 D CB 1.942 42.945 40.800 0.338 0.000 1.162 299 D HN 0.395 nan 8.370 nan 0.000 0.515 300 V N 3.747 123.775 119.914 0.190 0.000 2.448 300 V HA 0.974 5.093 4.120 -0.001 0.000 0.295 300 V C -0.023 176.220 176.094 0.248 0.000 1.025 300 V CA 0.126 62.551 62.300 0.208 0.000 0.859 300 V CB 0.969 32.920 31.823 0.212 0.000 0.988 300 V HN 0.657 nan 8.190 nan 0.000 0.431 301 G N 4.161 113.084 108.800 0.206 0.000 2.663 301 G HA2 0.936 4.895 3.960 -0.001 0.000 0.299 301 G HA3 0.936 4.895 3.960 -0.001 0.000 0.299 301 G C -1.282 173.717 174.900 0.165 0.000 1.372 301 G CA -0.208 45.011 45.100 0.198 0.000 0.781 301 G HN 1.620 nan 8.290 nan 0.000 0.491 302 A N -0.800 122.115 122.820 0.158 0.000 2.589 302 A HA 0.836 5.155 4.320 -0.001 0.000 0.296 302 A C -0.678 176.979 177.584 0.123 0.000 1.062 302 A CA -0.408 51.714 52.037 0.141 0.000 0.686 302 A CB 1.589 20.683 19.000 0.157 0.000 1.282 302 A HN 1.021 nan 8.150 nan 0.000 0.404 303 T N 1.306 115.892 114.554 0.054 0.000 2.829 303 T HA 0.552 4.901 4.350 -0.001 0.000 0.280 303 T C -1.389 173.226 174.700 -0.140 0.000 0.999 303 T CA -0.064 61.988 62.100 -0.081 0.000 0.983 303 T CB 0.988 69.673 68.868 -0.306 0.000 0.968 303 T HN 0.553 nan 8.240 nan 0.000 0.446 304 Y N 2.782 122.892 120.300 -0.316 0.000 2.328 304 Y HA 0.501 5.050 4.550 -0.001 0.000 0.337 304 Y C -1.417 174.148 175.900 -0.557 0.000 0.966 304 Y CA -1.395 56.483 58.100 -0.370 0.000 1.136 304 Y CB 0.558 38.806 38.460 -0.352 0.000 1.170 304 Y HN 0.600 nan 8.280 nan 0.000 0.470 305 Y N 7.155 126.944 120.300 -0.852 0.000 2.383 305 Y HA 0.199 4.748 4.550 -0.002 0.000 0.344 305 Y C 0.265 175.667 175.900 -0.830 0.000 0.986 305 Y CA -0.337 57.412 58.100 -0.585 0.000 1.175 305 Y CB 0.332 38.582 38.460 -0.350 0.000 1.152 305 Y HN 0.679 nan 8.280 nan 0.000 0.511 306 F N 1.132 120.997 119.950 -0.142 0.000 2.128 306 F HA -0.102 4.425 4.527 0.000 0.000 0.295 306 F C 0.850 176.665 175.800 0.025 0.000 1.100 306 F CA 0.877 58.885 58.000 0.013 0.000 1.260 306 F CB -0.089 39.002 39.000 0.152 0.000 1.009 306 F HN 0.562 nan 8.300 nan 0.000 0.476 307 N N -1.791 117.052 118.700 0.238 0.000 3.526 307 N HA 0.137 4.877 4.740 -0.001 0.000 0.328 307 N C -0.285 175.291 175.510 0.110 0.000 1.601 307 N CA -0.803 52.324 53.050 0.129 0.000 0.834 307 N CB 0.294 38.856 38.487 0.125 0.000 1.983 307 N HN -0.228 nan 8.380 nan 0.000 0.579 308 K N -0.736 119.691 120.400 0.045 0.000 2.504 308 K HA 0.126 4.445 4.320 -0.001 0.000 0.195 308 K C 0.043 176.656 176.600 0.023 0.000 1.036 308 K CA 1.034 57.327 56.287 0.010 0.000 0.984 308 K CB -0.409 32.073 32.500 -0.030 0.000 0.788 308 K HN 0.433 nan 8.250 nan 0.000 0.488 309 N N -0.649 118.079 118.700 0.047 0.000 2.210 309 N HA 0.096 4.835 4.740 -0.001 0.000 0.203 309 N C -0.582 174.932 175.510 0.005 0.000 1.175 309 N CA -0.053 52.976 53.050 -0.036 0.000 0.894 309 N CB 0.636 39.107 38.487 -0.027 0.000 1.041 309 N HN -0.050 nan 8.380 nan 0.000 0.506 310 M N 0.824 120.523 119.600 0.164 0.000 2.326 310 M HA 0.461 4.940 4.480 -0.001 0.000 0.292 310 M C -1.624 174.920 176.300 0.406 0.000 1.081 310 M CA -0.528 54.926 55.300 0.257 0.000 0.919 310 M CB 1.815 34.552 32.600 0.229 0.000 1.634 310 M HN 0.059 nan 8.290 nan 0.000 0.451 311 S N 1.696 117.608 115.700 0.352 0.000 2.596 311 S HA 0.913 5.383 4.470 -0.001 0.000 0.270 311 S C -1.014 173.748 174.600 0.268 0.000 1.155 311 S CA -0.715 57.637 58.200 0.254 0.000 0.827 311 S CB 2.045 65.198 63.200 -0.079 0.000 1.130 311 S HN 0.814 nan 8.310 nan 0.000 0.467 312 T N 0.902 115.568 114.554 0.186 0.000 2.909 312 T HA 0.769 5.119 4.350 -0.001 0.000 0.299 312 T C -1.930 172.825 174.700 0.092 0.000 1.073 312 T CA -0.586 61.590 62.100 0.127 0.000 0.999 312 T CB 1.087 70.104 68.868 0.248 0.000 1.098 312 T HN 1.148 nan 8.240 nan 0.000 0.477 313 Y N 0.668 120.987 120.300 0.032 0.000 2.597 313 Y HA 0.824 5.373 4.550 -0.002 0.000 0.340 313 Y C -1.631 174.302 175.900 0.056 0.000 1.097 313 Y CA -1.344 56.765 58.100 0.014 0.000 1.037 313 Y CB 1.129 39.575 38.460 -0.024 0.000 1.305 313 Y HN 0.493 nan 8.280 nan 0.000 0.463 314 V N 2.060 122.150 119.914 0.292 0.000 2.588 314 V HA 0.614 4.734 4.120 -0.001 0.000 0.304 314 V C -1.812 174.463 176.094 0.301 0.000 1.042 314 V CA -0.218 62.233 62.300 0.253 0.000 0.877 314 V CB 1.683 33.596 31.823 0.149 0.000 0.996 314 V HN 0.914 nan 8.190 nan 0.000 0.425 315 D N 4.478 125.069 120.400 0.319 0.000 2.757 315 D HA 0.336 4.975 4.640 -0.001 0.000 0.249 315 D C -1.938 174.654 176.300 0.486 0.000 1.168 315 D CA -0.132 54.064 54.000 0.327 0.000 0.870 315 D CB 1.807 42.709 40.800 0.170 0.000 1.411 315 D HN 0.527 nan 8.370 nan 0.000 0.525 316 Y N 3.240 123.705 120.300 0.275 0.000 2.388 316 Y HA 0.313 4.863 4.550 -0.001 0.000 0.328 316 Y C -0.581 175.389 175.900 0.117 0.000 0.963 316 Y CA -1.048 57.166 58.100 0.190 0.000 1.240 316 Y CB 0.885 39.421 38.460 0.127 0.000 1.118 316 Y HN 0.189 nan 8.280 nan 0.000 0.484 317 K N 8.170 128.484 120.400 -0.143 0.000 2.250 317 K HA 0.360 4.680 4.320 -0.001 0.000 0.280 317 K C -0.993 175.279 176.600 -0.548 0.000 1.098 317 K CA -0.303 55.678 56.287 -0.509 0.000 0.916 317 K CB -0.010 31.779 32.500 -1.185 0.000 1.209 317 K HN 0.768 nan 8.250 nan 0.000 0.461 318 I N 4.246 124.523 120.570 -0.487 0.000 2.294 318 I HA 0.030 4.200 4.170 -0.001 0.000 0.295 318 I C 0.291 176.318 176.117 -0.149 0.000 1.098 318 I CA -0.494 60.557 61.300 -0.414 0.000 1.277 318 I CB 0.296 38.073 38.000 -0.372 0.000 1.434 318 I HN 0.430 nan 8.210 nan 0.000 0.498 319 N N 7.015 125.625 118.700 -0.150 0.000 2.406 319 N HA 0.218 4.958 4.740 -0.001 0.000 0.251 319 N C 0.537 176.045 175.510 -0.003 0.000 1.069 319 N CA -0.071 52.935 53.050 -0.073 0.000 0.947 319 N CB 1.147 39.550 38.487 -0.141 0.000 1.111 319 N HN 0.579 nan 8.380 nan 0.000 0.497 320 L N 2.982 124.240 121.223 0.057 0.000 2.558 320 L HA 0.168 4.508 4.340 -0.001 0.000 0.225 320 L C 0.775 177.682 176.870 0.062 0.000 1.128 320 L CA 0.105 54.986 54.840 0.068 0.000 0.868 320 L CB -0.068 42.061 42.059 0.116 0.000 1.006 320 L HN 0.361 nan 8.230 nan 0.000 0.454 321 L N 0.864 122.120 121.223 0.055 0.000 2.490 321 L HA 0.049 4.389 4.340 -0.001 0.000 0.274 321 L C -0.112 176.782 176.870 0.040 0.000 1.201 321 L CA 0.245 55.117 54.840 0.054 0.000 0.869 321 L CB 0.272 42.360 42.059 0.048 0.000 1.123 321 L HN 0.064 nan 8.230 nan 0.000 0.484 322 D N 1.287 121.717 120.400 0.050 0.000 2.181 322 D HA 0.096 4.735 4.640 -0.001 0.000 0.248 322 D C -0.545 175.782 176.300 0.046 0.000 1.020 322 D CA -0.396 53.630 54.000 0.043 0.000 0.891 322 D CB 1.746 42.574 40.800 0.046 0.000 1.187 322 D HN 0.391 nan 8.370 nan 0.000 0.443 323 D N 1.246 121.666 120.400 0.033 0.000 2.363 323 D HA 0.054 4.693 4.640 -0.001 0.000 0.263 323 D C -0.493 175.834 176.300 0.044 0.000 1.258 323 D CA 0.056 54.073 54.000 0.028 0.000 0.907 323 D CB -0.128 40.683 40.800 0.018 0.000 1.107 323 D HN 0.346 nan 8.370 nan 0.000 0.495 324 N N 1.609 120.344 118.700 0.060 0.000 2.831 324 N HA 0.167 4.907 4.740 -0.001 0.000 0.276 324 N C 0.533 176.097 175.510 0.091 0.000 1.416 324 N CA -0.730 52.371 53.050 0.084 0.000 0.799 324 N CB 0.534 39.091 38.487 0.117 0.000 1.554 324 N HN 0.065 nan 8.380 nan 0.000 0.541 325 Q N -0.392 119.481 119.800 0.122 0.000 2.077 325 Q HA -0.063 4.277 4.340 -0.001 0.000 0.206 325 Q C 1.429 177.525 176.000 0.161 0.000 0.989 325 Q CA 1.897 57.782 55.803 0.137 0.000 0.853 325 Q CB -0.600 28.239 28.738 0.168 0.000 0.907 325 Q HN 0.656 nan 8.270 nan 0.000 0.418 326 F N 0.554 120.540 119.950 0.060 0.000 2.069 326 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 326 F C 2.226 177.947 175.800 -0.133 0.000 1.113 326 F CA 2.537 60.488 58.000 -0.082 0.000 1.214 326 F CB -1.097 37.831 39.000 -0.121 0.000 0.978 326 F HN 0.283 nan 8.300 nan 0.000 0.474 327 T N -1.364 113.038 114.554 -0.253 0.000 2.788 327 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 327 T C 2.144 176.690 174.700 -0.256 0.000 1.044 327 T CA 1.346 63.234 62.100 -0.353 0.000 1.139 327 T CB -0.620 68.188 68.868 -0.099 0.000 0.867 327 T HN 0.359 nan 8.240 nan 0.000 0.454 328 R N 1.144 121.564 120.500 -0.133 0.000 2.073 328 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 328 R C 2.355 178.587 176.300 -0.114 0.000 1.134 328 R CA 1.884 57.930 56.100 -0.090 0.000 0.952 328 R CB -0.387 29.898 30.300 -0.026 0.000 0.850 328 R HN 0.447 nan 8.270 nan 0.000 0.433 329 D N 0.246 120.576 120.400 -0.117 0.000 2.123 329 D HA -0.142 4.498 4.640 -0.001 0.000 0.196 329 D C 1.590 177.779 176.300 -0.185 0.000 0.992 329 D CA 1.592 55.537 54.000 -0.093 0.000 0.833 329 D CB -0.188 40.622 40.800 0.017 0.000 0.954 329 D HN 0.285 nan 8.370 nan 0.000 0.455 330 A N -0.231 122.369 122.820 -0.367 0.000 2.123 330 A HA 0.365 4.685 4.320 -0.001 0.000 0.214 330 A C 1.725 179.152 177.584 -0.262 0.000 1.152 330 A CA 1.123 52.933 52.037 -0.379 0.000 0.728 330 A CB -0.263 18.342 19.000 -0.659 0.000 0.814 330 A HN 0.271 nan 8.150 nan 0.000 0.464 331 G N -0.549 108.119 108.800 -0.220 0.000 2.225 331 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.264 331 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.264 331 G C -0.047 174.759 174.900 -0.156 0.000 1.060 331 G CA 0.313 45.320 45.100 -0.155 0.000 0.833 331 G HN 0.471 nan 8.290 nan 0.000 0.498 332 I N 0.372 120.827 120.570 -0.191 0.000 2.342 332 I HA 0.166 4.336 4.170 -0.001 0.000 0.291 332 I C 0.739 176.790 176.117 -0.109 0.000 1.010 332 I CA -0.886 60.321 61.300 -0.155 0.000 1.308 332 I CB 1.046 38.937 38.000 -0.181 0.000 1.400 332 I HN 0.222 nan 8.210 nan 0.000 0.488 333 N N 3.795 122.439 118.700 -0.093 0.000 2.468 333 N HA -0.000 4.739 4.740 -0.001 0.000 0.265 333 N C 0.726 176.188 175.510 -0.080 0.000 1.199 333 N CA 0.286 53.286 53.050 -0.083 0.000 0.928 333 N CB 0.730 39.161 38.487 -0.093 0.000 1.059 333 N HN 0.712 nan 8.380 nan 0.000 0.467 334 T N -1.423 113.095 114.554 -0.061 0.000 3.040 334 T HA 0.224 4.574 4.350 -0.001 0.000 0.266 334 T C -0.126 174.545 174.700 -0.048 0.000 1.005 334 T CA -0.405 61.669 62.100 -0.044 0.000 0.906 334 T CB 0.001 68.858 68.868 -0.017 0.000 1.082 334 T HN 0.315 nan 8.240 nan 0.000 0.531 335 D N 2.601 122.966 120.400 -0.059 0.000 2.294 335 D HA 0.330 4.970 4.640 -0.001 0.000 0.250 335 D C -0.207 176.039 176.300 -0.091 0.000 1.058 335 D CA -0.458 53.514 54.000 -0.045 0.000 0.950 335 D CB 0.954 41.743 40.800 -0.017 0.000 1.158 335 D HN 0.169 nan 8.370 nan 0.000 0.453 336 N N 0.403 119.068 118.700 -0.058 0.000 2.444 336 N HA 0.327 5.066 4.740 -0.001 0.000 0.255 336 N C -0.170 175.311 175.510 -0.050 0.000 1.255 336 N CA 0.109 53.106 53.050 -0.088 0.000 0.933 336 N CB 0.924 39.424 38.487 0.022 0.000 1.143 336 N HN 0.313 nan 8.380 nan 0.000 0.453 337 I N 0.070 120.579 120.570 -0.102 0.000 2.619 337 I HA 0.272 4.442 4.170 -0.001 0.000 0.292 337 I C -0.808 175.437 176.117 0.213 0.000 1.100 337 I CA -1.001 60.296 61.300 -0.006 0.000 1.043 337 I CB 2.210 40.080 38.000 -0.217 0.000 1.239 337 I HN -0.045 nan 8.210 nan 0.000 0.420 338 V N 4.478 124.587 119.914 0.325 0.000 2.398 338 V HA 0.727 4.847 4.120 -0.001 0.000 0.286 338 V C 0.197 176.527 176.094 0.393 0.000 1.026 338 V CA -0.409 62.121 62.300 0.384 0.000 0.868 338 V CB 1.542 33.512 31.823 0.245 0.000 0.982 338 V HN 0.839 nan 8.190 nan 0.000 0.443 339 A N 6.022 129.034 122.820 0.319 0.000 2.330 339 A HA 0.913 5.232 4.320 -0.001 0.000 0.327 339 A C -0.992 176.757 177.584 0.274 0.000 1.155 339 A CA -0.547 51.630 52.037 0.232 0.000 0.803 339 A CB 1.007 19.975 19.000 -0.054 0.000 1.208 339 A HN 0.792 nan 8.150 nan 0.000 0.477 340 L N 2.094 123.470 121.223 0.256 0.000 2.381 340 L HA 0.696 5.035 4.340 -0.001 0.000 0.274 340 L C 0.303 177.105 176.870 -0.113 0.000 0.988 340 L CA -0.365 54.533 54.840 0.098 0.000 0.824 340 L CB 2.356 44.550 42.059 0.226 0.000 1.263 340 L HN 0.892 nan 8.230 nan 0.000 0.410 341 G N 3.022 111.488 108.800 -0.557 0.000 2.571 341 G HA2 0.680 4.639 3.960 -0.001 0.000 0.304 341 G HA3 0.680 4.639 3.960 -0.001 0.000 0.304 341 G C -2.218 172.370 174.900 -0.520 0.000 1.314 341 G CA -0.440 44.209 45.100 -0.750 0.000 0.975 341 G HN 0.310 nan 8.290 nan 0.000 0.485 342 L N 1.808 122.888 121.223 -0.240 0.000 2.406 342 L HA 0.741 5.080 4.340 -0.001 0.000 0.272 342 L C -1.099 175.760 176.870 -0.018 0.000 0.980 342 L CA -0.728 54.069 54.840 -0.071 0.000 0.831 342 L CB 2.142 44.188 42.059 -0.020 0.000 1.253 342 L HN 0.348 nan 8.230 nan 0.000 0.406 343 V N 5.270 125.220 119.914 0.060 0.000 2.483 343 V HA 0.379 4.498 4.120 -0.001 0.000 0.297 343 V C -1.117 175.063 176.094 0.144 0.000 1.027 343 V CA -0.679 61.670 62.300 0.083 0.000 0.855 343 V CB 1.441 33.332 31.823 0.112 0.000 0.995 343 V HN 0.662 nan 8.190 nan 0.000 0.424 344 Y N 5.285 125.606 120.300 0.036 0.000 2.342 344 Y HA 0.703 5.250 4.550 -0.005 0.000 0.334 344 Y C 0.032 175.985 175.900 0.089 0.000 1.067 344 Y CA -0.353 57.789 58.100 0.070 0.000 1.128 344 Y CB 1.486 39.984 38.460 0.063 0.000 1.200 344 Y HN 0.760 nan 8.280 nan 0.000 0.464 345 Q N 5.869 125.243 119.800 -0.709 0.000 2.416 345 Q HA 0.611 4.950 4.340 -0.001 0.000 0.281 345 Q C -1.854 173.831 176.000 -0.524 0.000 1.067 345 Q CA -0.931 54.574 55.803 -0.496 0.000 0.809 345 Q CB 2.777 31.379 28.738 -0.227 0.000 1.418 345 Q HN 0.658 nan 8.270 nan 0.000 0.411 346 F N 0.000 119.784 119.950 -0.277 0.000 2.286 346 F HA 0.000 4.532 4.527 0.009 0.000 0.279 346 F CA 0.000 57.933 58.000 -0.111 0.000 1.383 346 F CB 0.000 39.004 39.000 0.006 0.000 1.145 346 F HN 0.000 nan 8.300 nan 0.000 0.574