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 1qf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.089 176.117 -0.046 0.000 1.063 1 I CA 0.000 61.220 61.300 -0.133 0.000 1.566 1 I CB 0.000 37.726 38.000 -0.457 0.000 1.214 2 T N 4.142 118.668 114.554 -0.048 0.000 2.771 2 T HA 0.817 5.166 4.350 -0.000 0.000 0.291 2 T C 0.162 174.849 174.700 -0.022 0.000 0.954 2 T CA 0.028 62.118 62.100 -0.015 0.000 1.045 2 T CB 1.099 69.960 68.868 -0.012 0.000 0.917 2 T HN 0.932 nan 8.240 nan 0.000 0.484 3 G N 1.899 110.702 108.800 0.006 0.000 2.494 3 G HA2 0.533 4.493 3.960 -0.000 0.000 0.308 3 G HA3 0.533 4.493 3.960 -0.000 0.000 0.308 3 G C -1.199 173.736 174.900 0.058 0.000 1.263 3 G CA -0.731 44.378 45.100 0.014 0.000 0.840 3 G HN 0.553 nan 8.290 nan 0.000 0.479 4 T N 1.294 115.913 114.554 0.108 0.000 2.795 4 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 4 T C 0.297 175.091 174.700 0.156 0.000 0.980 4 T CA -0.168 62.011 62.100 0.133 0.000 1.012 4 T CB 1.362 70.336 68.868 0.176 0.000 0.936 4 T HN 0.483 nan 8.240 nan 0.000 0.457 5 S N 2.490 118.256 115.700 0.110 0.000 2.549 5 S HA 0.502 4.972 4.470 -0.000 0.000 0.279 5 S C 0.539 175.212 174.600 0.122 0.000 1.321 5 S CA -0.417 57.845 58.200 0.102 0.000 1.054 5 S CB 0.875 64.108 63.200 0.054 0.000 0.899 5 S HN 0.823 nan 8.310 nan 0.000 0.497 6 T N 1.401 116.041 114.554 0.143 0.000 2.671 6 T HA 0.589 4.939 4.350 -0.000 0.000 0.300 6 T C -1.768 172.998 174.700 0.111 0.000 1.238 6 T CA -0.522 61.661 62.100 0.138 0.000 1.020 6 T CB 0.984 69.978 68.868 0.208 0.000 1.503 6 T HN 0.298 nan 8.240 nan 0.000 0.497 7 V N 1.622 121.586 119.914 0.083 0.000 2.531 7 V HA 0.773 4.893 4.120 -0.000 0.000 0.301 7 V C 0.782 176.902 176.094 0.043 0.000 1.034 7 V CA -0.392 61.943 62.300 0.057 0.000 0.865 7 V CB 1.213 33.059 31.823 0.038 0.000 0.995 7 V HN 1.087 nan 8.190 nan 0.000 0.424 8 G N 2.131 110.962 108.800 0.052 0.000 2.601 8 G HA2 0.714 4.674 3.960 -0.000 0.000 0.317 8 G HA3 0.714 4.674 3.960 -0.000 0.000 0.317 8 G C -1.281 173.645 174.900 0.043 0.000 1.246 8 G CA -0.740 44.404 45.100 0.074 0.000 1.012 8 G HN 0.745 nan 8.290 nan 0.000 0.494 9 V N -0.678 119.279 119.914 0.072 0.000 2.841 9 V HA 0.947 5.067 4.120 -0.000 0.000 0.310 9 V C 0.158 176.122 176.094 -0.217 0.000 1.090 9 V CA 0.537 62.824 62.300 -0.023 0.000 0.930 9 V CB 1.712 33.585 31.823 0.084 0.000 1.014 9 V HN 1.487 nan 8.190 nan 0.000 0.425 10 G N 4.620 113.140 108.800 -0.467 0.000 2.682 10 G HA2 0.663 4.623 3.960 -0.000 0.000 0.303 10 G HA3 0.663 4.623 3.960 -0.000 0.000 0.303 10 G C -1.726 172.730 174.900 -0.739 0.000 1.341 10 G CA -0.978 43.613 45.100 -0.848 0.000 0.784 10 G HN 0.833 nan 8.290 nan 0.000 0.497 11 R N -0.456 119.697 120.500 -0.578 0.000 2.561 11 R HA 0.598 4.938 4.340 -0.000 0.000 0.297 11 R C 0.446 176.621 176.300 -0.209 0.000 0.969 11 R CA -0.248 55.699 56.100 -0.255 0.000 0.879 11 R CB 1.524 31.810 30.300 -0.023 0.000 1.178 11 R HN 0.840 nan 8.270 nan 0.000 0.445 12 G N 0.979 109.658 108.800 -0.202 0.000 2.563 12 G HA2 0.155 4.115 3.960 -0.000 0.000 0.283 12 G HA3 0.155 4.115 3.960 -0.000 0.000 0.283 12 G C 0.876 175.717 174.900 -0.098 0.000 1.309 12 G CA -0.597 44.385 45.100 -0.196 0.000 1.022 12 G HN 0.418 nan 8.290 nan 0.000 0.501 13 V N 0.018 119.884 119.914 -0.079 0.000 2.380 13 V HA -0.157 3.962 4.120 -0.000 0.000 0.251 13 V C 2.505 178.603 176.094 0.007 0.000 1.063 13 V CA 1.454 63.742 62.300 -0.021 0.000 1.055 13 V CB -0.607 31.213 31.823 -0.006 0.000 0.657 13 V HN 0.471 nan 8.190 nan 0.000 0.455 14 L N 0.131 121.356 121.223 0.004 0.000 2.612 14 L HA 0.305 4.644 4.340 -0.000 0.000 0.230 14 L C 1.718 178.593 176.870 0.008 0.000 1.140 14 L CA 0.786 55.634 54.840 0.014 0.000 0.896 14 L CB -0.563 41.509 42.059 0.021 0.000 1.065 14 L HN 0.565 nan 8.230 nan 0.000 0.447 15 G N 0.512 109.313 108.800 0.001 0.000 2.176 15 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 15 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 15 G C -0.017 174.885 174.900 0.004 0.000 0.979 15 G CA 0.237 45.346 45.100 0.015 0.000 0.641 15 G HN 0.543 nan 8.290 nan 0.000 0.530 16 D N 0.335 120.715 120.400 -0.033 0.000 2.304 16 D HA 0.411 5.051 4.640 -0.000 0.000 0.250 16 D C 0.221 176.464 176.300 -0.095 0.000 1.107 16 D CA -0.332 53.635 54.000 -0.055 0.000 0.885 16 D CB 1.163 41.918 40.800 -0.074 0.000 1.192 16 D HN 0.445 nan 8.370 nan 0.000 0.436 17 Q N 1.248 121.012 119.800 -0.059 0.000 2.261 17 Q HA 0.253 4.593 4.340 -0.000 0.000 0.252 17 Q C -0.536 175.366 176.000 -0.164 0.000 0.915 17 Q CA -0.618 55.144 55.803 -0.067 0.000 0.915 17 Q CB 0.762 29.542 28.738 0.069 0.000 1.204 17 Q HN 0.560 nan 8.270 nan 0.000 0.421 18 K N 2.298 122.549 120.400 -0.249 0.000 2.536 18 K HA 0.447 4.767 4.320 -0.000 0.000 0.269 18 K C -1.247 175.230 176.600 -0.205 0.000 0.965 18 K CA -0.987 55.113 56.287 -0.312 0.000 0.860 18 K CB 1.080 33.153 32.500 -0.711 0.000 1.423 18 K HN 0.446 nan 8.250 nan 0.000 0.438 19 N N 1.561 120.207 118.700 -0.090 0.000 2.473 19 N HA 0.488 5.228 4.740 -0.000 0.000 0.291 19 N C -0.225 175.313 175.510 0.046 0.000 1.083 19 N CA -0.488 52.553 53.050 -0.015 0.000 0.951 19 N CB 1.158 39.663 38.487 0.030 0.000 1.164 19 N HN 0.591 nan 8.380 nan 0.000 0.480 20 I N -1.649 118.921 120.570 0.000 0.000 2.689 20 I HA 0.498 4.667 4.170 -0.000 0.000 0.299 20 I C -0.648 175.487 176.117 0.030 0.000 1.059 20 I CA -1.083 60.234 61.300 0.029 0.000 1.055 20 I CB 1.991 39.941 38.000 -0.083 0.000 1.243 20 I HN 0.143 nan 8.210 nan 0.000 0.425 21 N N 3.058 121.793 118.700 0.058 0.000 2.430 21 N HA 0.416 5.156 4.740 -0.000 0.000 0.265 21 N C -0.285 175.302 175.510 0.128 0.000 1.100 21 N CA -0.097 52.990 53.050 0.061 0.000 0.961 21 N CB 1.226 39.708 38.487 -0.008 0.000 1.075 21 N HN 0.814 nan 8.380 nan 0.000 0.478 22 T N -1.212 113.412 114.554 0.116 0.000 2.883 22 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 22 T C -0.264 174.560 174.700 0.207 0.000 1.041 22 T CA -0.760 61.434 62.100 0.158 0.000 1.007 22 T CB 1.708 70.719 68.868 0.239 0.000 1.220 22 T HN 0.146 nan 8.240 nan 0.000 0.552 23 T N 1.277 115.996 114.554 0.276 0.000 2.861 23 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 23 T C -1.950 172.979 174.700 0.382 0.000 1.003 23 T CA -0.442 61.819 62.100 0.270 0.000 0.977 23 T CB 1.050 70.022 68.868 0.175 0.000 0.996 23 T HN 0.625 nan 8.240 nan 0.000 0.448 24 Y N 1.940 122.322 120.300 0.138 0.000 2.331 24 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 24 Y C -0.083 175.825 175.900 0.012 0.000 0.992 24 Y CA -0.870 57.209 58.100 -0.035 0.000 1.121 24 Y CB 1.459 39.827 38.460 -0.153 0.000 1.184 24 Y HN 0.586 nan 8.280 nan 0.000 0.469 25 S N 4.521 119.849 115.700 -0.620 0.000 2.612 25 S HA 0.343 4.813 4.470 -0.000 0.000 0.167 25 S C 0.042 174.400 174.600 -0.403 0.000 0.961 25 S CA 0.308 58.223 58.200 -0.475 0.000 1.085 25 S CB -0.432 62.711 63.200 -0.095 0.000 1.477 25 S HN 1.021 nan 8.310 nan 0.000 0.413 26 T N 1.652 115.728 114.554 -0.796 0.000 12.892 26 T HA -0.258 4.092 4.350 -0.000 0.000 0.418 26 T C 0.008 174.443 174.700 -0.443 0.000 1.450 26 T CA 2.047 63.872 62.100 -0.459 0.000 2.382 26 T CB -1.384 67.363 68.868 -0.201 0.000 2.816 26 T HN 0.645 nan 8.240 nan 0.000 0.702 27 Y N -0.408 119.727 120.300 -0.274 0.000 2.568 27 Y HA 0.630 5.180 4.550 -0.000 0.000 0.327 27 Y C -0.180 175.503 175.900 -0.360 0.000 1.163 27 Y CA -1.121 56.797 58.100 -0.303 0.000 1.219 27 Y CB 0.862 38.998 38.460 -0.540 0.000 1.308 27 Y HN 0.226 nan 8.280 nan 0.000 0.503 28 Y N 0.738 121.108 120.300 0.116 0.000 2.335 28 Y HA 0.362 4.912 4.550 -0.000 0.000 0.339 28 Y C -1.077 174.850 175.900 0.044 0.000 0.987 28 Y CA -0.759 57.467 58.100 0.211 0.000 1.140 28 Y CB 0.406 39.015 38.460 0.248 0.000 1.173 28 Y HN 0.371 nan 8.280 nan 0.000 0.486 29 Y N 2.457 122.977 120.300 0.366 0.000 2.420 29 Y HA 0.378 4.928 4.550 -0.000 0.000 0.334 29 Y C 0.027 175.997 175.900 0.117 0.000 1.094 29 Y CA -1.121 57.123 58.100 0.241 0.000 1.126 29 Y CB 1.167 39.707 38.460 0.134 0.000 1.217 29 Y HN 0.409 nan 8.280 nan 0.000 0.462 30 L N 3.622 124.932 121.223 0.146 0.000 2.382 30 L HA 0.167 4.507 4.340 -0.000 0.000 0.259 30 L C -0.281 176.447 176.870 -0.235 0.000 1.291 30 L CA 0.340 54.948 54.840 -0.386 0.000 1.176 30 L CB -0.382 41.305 42.059 -0.620 0.000 1.373 30 L HN 0.582 nan 8.230 nan 0.000 0.426 31 Q N 1.746 121.512 119.800 -0.057 0.000 2.294 31 Q HA 0.174 4.514 4.340 -0.000 0.000 0.264 31 Q C -1.340 174.607 176.000 -0.088 0.000 0.992 31 Q CA -0.704 55.008 55.803 -0.151 0.000 0.747 31 Q CB 2.073 30.725 28.738 -0.143 0.000 1.262 31 Q HN 0.251 nan 8.270 nan 0.000 0.452 32 D N 2.987 123.302 120.400 -0.141 0.000 2.359 32 D HA 0.180 4.820 4.640 -0.000 0.000 0.230 32 D C -0.010 176.138 176.300 -0.254 0.000 1.118 32 D CA -0.205 53.702 54.000 -0.156 0.000 0.844 32 D CB 0.941 41.576 40.800 -0.275 0.000 1.059 32 D HN 0.540 nan 8.370 nan 0.000 0.493 33 N N 1.743 120.348 118.700 -0.159 0.000 2.353 33 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 33 N C 1.400 176.839 175.510 -0.118 0.000 1.098 33 N CA 0.397 53.368 53.050 -0.131 0.000 0.872 33 N CB 0.351 38.802 38.487 -0.060 0.000 0.970 33 N HN 0.548 nan 8.380 nan 0.000 0.467 34 T N -2.009 112.465 114.554 -0.134 0.000 3.113 34 T HA 0.156 4.506 4.350 -0.000 0.000 0.256 34 T C 0.750 175.337 174.700 -0.188 0.000 1.131 34 T CA 0.189 62.216 62.100 -0.122 0.000 1.074 34 T CB 0.204 69.016 68.868 -0.093 0.000 0.944 34 T HN -0.027 nan 8.240 nan 0.000 0.516 35 R N 0.730 121.040 120.500 -0.317 0.000 2.435 35 R HA 0.559 4.899 4.340 -0.000 0.000 0.308 35 R C 1.121 177.106 176.300 -0.526 0.000 0.975 35 R CA -0.086 55.651 56.100 -0.605 0.000 0.867 35 R CB 1.397 31.084 30.300 -1.022 0.000 1.171 35 R HN 0.339 nan 8.270 nan 0.000 0.470 36 G N 2.659 111.304 108.800 -0.259 0.000 2.614 36 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.303 36 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.303 36 G C 0.147 175.022 174.900 -0.043 0.000 1.270 36 G CA 0.513 45.588 45.100 -0.042 0.000 0.988 36 G HN 0.644 nan 8.290 nan 0.000 0.551 37 D N 2.791 123.198 120.400 0.010 0.000 2.336 37 D HA 0.438 5.077 4.640 -0.000 0.000 0.229 37 D C 1.277 177.664 176.300 0.145 0.000 1.061 37 D CA 1.973 56.016 54.000 0.072 0.000 0.875 37 D CB -0.285 40.569 40.800 0.090 0.000 0.904 37 D HN 1.676 nan 8.370 nan 0.000 0.525 38 G N 0.183 108.983 108.800 0.000 0.000 2.539 38 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 38 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 38 G C -0.976 173.833 174.900 -0.151 0.000 1.258 38 G CA -0.990 44.010 45.100 -0.166 0.000 0.846 38 G HN 0.115 nan 8.290 nan 0.000 0.647 39 I N 0.572 120.888 120.570 -0.424 0.000 2.418 39 I HA 0.565 4.735 4.170 -0.000 0.000 0.287 39 I C -0.715 175.233 176.117 -0.282 0.000 1.008 39 I CA -0.648 60.542 61.300 -0.184 0.000 1.104 39 I CB 1.476 39.309 38.000 -0.278 0.000 1.264 39 I HN 0.320 nan 8.210 nan 0.000 0.438 40 F N 3.266 123.321 119.950 0.176 0.000 2.507 40 F HA 0.509 5.036 4.527 -0.000 0.000 0.325 40 F C 0.275 176.175 175.800 0.165 0.000 1.116 40 F CA -0.716 57.360 58.000 0.126 0.000 0.930 40 F CB 2.113 41.159 39.000 0.077 0.000 1.146 40 F HN 0.201 nan 8.300 nan 0.000 0.447 41 T N 2.772 117.437 114.554 0.184 0.000 2.807 41 T HA 0.561 4.911 4.350 -0.000 0.000 0.279 41 T C -1.175 173.606 174.700 0.136 0.000 0.993 41 T CA -0.610 61.616 62.100 0.210 0.000 0.970 41 T CB 0.676 69.591 68.868 0.079 0.000 0.950 41 T HN 0.259 nan 8.240 nan 0.000 0.441 42 Y N 0.820 121.307 120.300 0.312 0.000 2.549 42 Y HA 0.525 5.075 4.550 -0.000 0.000 0.339 42 Y C 0.187 176.334 175.900 0.411 0.000 1.053 42 Y CA -1.390 56.910 58.100 0.332 0.000 1.105 42 Y CB 1.169 39.757 38.460 0.212 0.000 1.258 42 Y HN 0.467 nan 8.280 nan 0.000 0.478 43 D N 0.585 121.287 120.400 0.504 0.000 2.329 43 D HA 0.445 5.085 4.640 -0.000 0.000 0.232 43 D C 0.130 176.577 176.300 0.245 0.000 1.088 43 D CA -0.227 53.986 54.000 0.356 0.000 0.835 43 D CB 1.671 42.423 40.800 -0.078 0.000 1.078 43 D HN 0.664 nan 8.370 nan 0.000 0.495 44 A N 3.916 126.890 122.820 0.257 0.000 2.218 44 A HA 0.069 4.389 4.320 -0.000 0.000 0.209 44 A C 0.944 178.594 177.584 0.109 0.000 1.168 44 A CA 0.127 52.277 52.037 0.189 0.000 0.804 44 A CB -0.364 18.788 19.000 0.252 0.000 0.834 44 A HN 0.754 nan 8.150 nan 0.000 0.482 45 K N -2.269 118.165 120.400 0.057 0.000 3.035 45 K HA -0.284 4.036 4.320 -0.000 0.000 0.262 45 K C -0.480 176.085 176.600 -0.059 0.000 1.024 45 K CA 0.717 56.943 56.287 -0.101 0.000 0.748 45 K CB -2.189 30.283 32.500 -0.047 0.000 1.247 45 K HN 0.593 nan 8.250 nan 0.000 0.482 46 Y N -3.252 117.141 120.300 0.156 0.000 4.841 46 Y HA -0.347 4.202 4.550 -0.000 0.000 0.242 46 Y C 0.672 176.561 175.900 -0.018 0.000 1.002 46 Y CA 1.288 59.440 58.100 0.085 0.000 2.011 46 Y CB -2.026 36.481 38.460 0.077 0.000 1.554 46 Y HN 0.334 nan 8.280 nan 0.000 0.618 47 R N -0.560 119.987 120.500 0.078 0.000 2.843 47 R HA 0.669 5.008 4.340 -0.000 0.000 0.232 47 R C 1.302 177.491 176.300 -0.186 0.000 1.305 47 R CA 0.123 56.205 56.100 -0.030 0.000 1.096 47 R CB 0.690 30.993 30.300 0.005 0.000 1.455 47 R HN 0.168 nan 8.270 nan 0.000 0.520 48 T N -3.340 111.096 114.554 -0.197 0.000 3.044 48 T HA 0.023 4.372 4.350 -0.000 0.000 0.260 48 T C 0.610 175.326 174.700 0.027 0.000 1.019 48 T CA -0.383 61.562 62.100 -0.257 0.000 0.921 48 T CB -0.106 68.597 68.868 -0.275 0.000 1.053 48 T HN 0.662 nan 8.240 nan 0.000 0.533 49 T N 1.797 116.361 114.554 0.018 0.000 2.851 49 T HA 0.640 4.990 4.350 -0.000 0.000 0.298 49 T C -0.184 174.548 174.700 0.054 0.000 0.977 49 T CA -0.717 61.403 62.100 0.033 0.000 1.126 49 T CB 0.796 69.670 68.868 0.010 0.000 0.916 49 T HN 0.283 nan 8.240 nan 0.000 0.529 50 L N 4.310 125.548 121.223 0.025 0.000 2.333 50 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 50 L C -0.875 175.929 176.870 -0.110 0.000 1.010 50 L CA -2.256 52.566 54.840 -0.030 0.000 0.818 50 L CB 2.281 44.315 42.059 -0.042 0.000 1.306 50 L HN 0.556 nan 8.230 nan 0.000 0.430 51 P HA 0.156 nan 4.420 nan 0.000 0.240 51 P C 0.547 177.755 177.300 -0.153 0.000 1.190 51 P CA 0.721 63.617 63.100 -0.341 0.000 0.781 51 P CB 0.963 32.128 31.700 -0.892 0.000 0.931 52 G N 0.053 108.825 108.800 -0.046 0.000 2.445 52 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.212 52 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.212 52 G C -0.923 174.098 174.900 0.202 0.000 1.217 52 G CA -0.296 44.859 45.100 0.092 0.000 1.002 52 G HN 0.258 nan 8.290 nan 0.000 0.574 53 S N -0.008 115.843 115.700 0.253 0.000 2.451 53 S HA 0.583 5.053 4.470 -0.000 0.000 0.301 53 S C 0.127 174.917 174.600 0.317 0.000 1.116 53 S CA -0.422 57.926 58.200 0.246 0.000 1.093 53 S CB 1.637 64.877 63.200 0.067 0.000 1.017 53 S HN 1.179 nan 8.310 nan 0.000 0.482 54 L N 4.656 126.012 121.223 0.222 0.000 2.559 54 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 54 L C 0.044 177.010 176.870 0.160 0.000 1.205 54 L CA 0.114 54.897 54.840 -0.095 0.000 0.907 54 L CB -0.017 41.987 42.059 -0.092 0.000 1.153 54 L HN 0.743 nan 8.230 nan 0.000 0.490 55 W N 6.954 128.258 121.300 0.007 0.000 2.505 55 W HA 0.297 4.957 4.660 0.001 0.000 0.332 55 W C -0.407 176.159 176.519 0.079 0.000 1.434 55 W CA 0.006 57.391 57.345 0.067 0.000 1.320 55 W CB 0.262 29.740 29.460 0.030 0.000 1.363 55 W HN 0.745 nan 8.180 nan 0.000 0.565 56 A N 5.228 127.969 122.820 -0.132 0.000 2.342 56 A HA 0.476 4.796 4.320 -0.000 0.000 0.323 56 A C -1.405 176.098 177.584 -0.136 0.000 1.125 56 A CA -0.573 51.269 52.037 -0.325 0.000 0.785 56 A CB 1.568 20.122 19.000 -0.744 0.000 1.221 56 A HN 0.593 nan 8.150 nan 0.000 0.463 57 D N 0.939 121.388 120.400 0.082 0.000 2.819 57 D HA 0.602 5.242 4.640 -0.000 0.000 0.232 57 D C 0.707 177.180 176.300 0.288 0.000 1.160 57 D CA 0.176 54.249 54.000 0.122 0.000 0.858 57 D CB 1.984 42.718 40.800 -0.110 0.000 1.610 57 D HN 0.471 nan 8.370 nan 0.000 0.481 58 A N 2.606 125.566 122.820 0.234 0.000 1.970 58 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 58 A C 1.135 178.860 177.584 0.235 0.000 1.170 58 A CA 1.516 53.694 52.037 0.236 0.000 0.645 58 A CB -0.099 18.982 19.000 0.134 0.000 0.816 58 A HN 0.680 nan 8.150 nan 0.000 0.447 59 D N -3.930 116.495 120.400 0.042 0.000 2.527 59 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 59 D C 0.337 176.347 176.300 -0.483 0.000 1.217 59 D CA 0.134 54.065 54.000 -0.115 0.000 0.819 59 D CB -0.613 40.135 40.800 -0.086 0.000 1.061 59 D HN 0.114 nan 8.370 nan 0.000 0.515 60 N N 0.042 118.367 118.700 -0.626 0.000 2.800 60 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 60 N C -1.147 174.195 175.510 -0.279 0.000 1.078 60 N CA 0.811 53.509 53.050 -0.588 0.000 0.804 60 N CB -1.158 36.703 38.487 -1.043 0.000 1.135 60 N HN 0.539 nan 8.380 nan 0.000 0.565 61 Q N -0.555 119.003 119.800 -0.403 0.000 2.331 61 Q HA 0.464 4.804 4.340 -0.000 0.000 0.267 61 Q C -0.783 175.002 176.000 -0.358 0.000 1.006 61 Q CA -0.435 55.300 55.803 -0.114 0.000 0.818 61 Q CB 0.815 29.613 28.738 0.099 0.000 1.276 61 Q HN 0.211 nan 8.270 nan 0.000 0.450 62 F N 2.254 122.076 119.950 -0.214 0.000 2.438 62 F HA 0.327 4.854 4.527 -0.000 0.000 0.315 62 F C -0.156 175.414 175.800 -0.384 0.000 1.258 62 F CA -0.390 57.478 58.000 -0.221 0.000 1.180 62 F CB 0.247 39.081 39.000 -0.276 0.000 1.412 62 F HN 0.569 nan 8.300 nan 0.000 0.544 63 F N 0.516 120.523 119.950 0.095 0.000 2.678 63 F HA 0.424 4.951 4.527 -0.000 0.000 0.305 63 F C 1.441 177.291 175.800 0.083 0.000 1.090 63 F CA -0.415 57.626 58.000 0.069 0.000 1.272 63 F CB -0.084 38.934 39.000 0.031 0.000 1.060 63 F HN 0.200 nan 8.300 nan 0.000 0.576 64 A N 0.281 123.246 122.820 0.242 0.000 2.371 64 A HA 0.340 4.660 4.320 -0.000 0.000 0.257 64 A C 1.562 179.286 177.584 0.232 0.000 1.089 64 A CA 0.341 52.514 52.037 0.227 0.000 0.794 64 A CB 0.242 19.385 19.000 0.238 0.000 1.029 64 A HN 0.338 nan 8.150 nan 0.000 0.488 65 S N 0.994 116.827 115.700 0.223 0.000 2.399 65 S HA -0.248 4.222 4.470 -0.000 0.000 0.231 65 S C 1.665 176.444 174.600 0.298 0.000 1.022 65 S CA 1.790 60.120 58.200 0.217 0.000 0.983 65 S CB -0.726 62.590 63.200 0.194 0.000 0.803 65 S HN 0.826 nan 8.310 nan 0.000 0.480 66 Y N 2.978 123.421 120.300 0.239 0.000 2.274 66 Y HA -0.094 4.457 4.550 0.000 0.000 0.290 66 Y C 1.558 177.768 175.900 0.516 0.000 1.145 66 Y CA 1.684 59.993 58.100 0.349 0.000 1.203 66 Y CB -0.449 38.152 38.460 0.235 0.000 0.984 66 Y HN 0.240 nan 8.280 nan 0.000 0.533 67 D N -0.222 120.429 120.400 0.417 0.000 2.183 67 D HA -0.116 4.524 4.640 -0.000 0.000 0.203 67 D C 2.344 178.570 176.300 -0.124 0.000 0.969 67 D CA 1.109 55.225 54.000 0.195 0.000 0.842 67 D CB -0.705 40.261 40.800 0.277 0.000 0.957 67 D HN 0.416 nan 8.370 nan 0.000 0.484 68 A N 1.929 124.726 122.820 -0.040 0.000 1.894 68 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 68 A C -0.144 177.304 177.584 -0.227 0.000 1.237 68 A CA 2.111 54.077 52.037 -0.118 0.000 0.660 68 A CB -1.773 17.211 19.000 -0.028 0.000 0.835 68 A HN 0.228 nan 8.150 nan 0.000 0.461 69 P HA -0.035 nan 4.420 nan 0.000 0.220 69 P C 1.600 178.640 177.300 -0.434 0.000 1.148 69 P CA 1.706 64.607 63.100 -0.332 0.000 0.803 69 P CB -0.099 31.358 31.700 -0.406 0.000 0.782 70 A N -0.608 121.854 122.820 -0.596 0.000 1.897 70 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 70 A C 2.290 179.510 177.584 -0.607 0.000 1.181 70 A CA 1.470 53.052 52.037 -0.757 0.000 0.620 70 A CB -1.634 16.386 19.000 -1.633 0.000 0.821 70 A HN -0.010 nan 8.150 nan 0.000 0.443 71 V N 0.834 120.395 119.914 -0.588 0.000 2.255 71 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 71 V C 2.230 178.093 176.094 -0.386 0.000 1.051 71 V CA 2.482 64.481 62.300 -0.501 0.000 1.018 71 V CB -0.816 30.738 31.823 -0.447 0.000 0.641 71 V HN 0.498 nan 8.190 nan 0.000 0.445 72 D N 0.054 120.214 120.400 -0.401 0.000 2.117 72 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 72 D C 2.223 178.316 176.300 -0.346 0.000 0.982 72 D CA 1.585 55.297 54.000 -0.480 0.000 0.828 72 D CB -0.380 40.221 40.800 -0.331 0.000 0.967 72 D HN 0.427 nan 8.370 nan 0.000 0.464 73 A N 0.227 122.871 122.820 -0.294 0.000 1.902 73 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 73 A C 2.065 179.618 177.584 -0.051 0.000 1.181 73 A CA 1.918 53.814 52.037 -0.235 0.000 0.623 73 A CB -0.832 17.996 19.000 -0.286 0.000 0.818 73 A HN 0.286 nan 8.150 nan 0.000 0.443 74 H N -2.413 116.539 119.070 -0.196 0.000 2.299 74 H HA -0.149 4.407 4.556 -0.000 0.000 0.302 74 H C 1.875 177.129 175.328 -0.123 0.000 1.078 74 H CA 2.189 58.142 56.048 -0.158 0.000 1.323 74 H CB -0.451 29.153 29.762 -0.263 0.000 1.381 74 H HN 0.545 nan 8.280 nan 0.000 0.498 75 Y N -0.357 119.788 120.300 -0.259 0.000 2.145 75 Y HA -0.300 4.249 4.550 -0.000 0.000 0.286 75 Y C 1.728 177.516 175.900 -0.187 0.000 1.145 75 Y CA 1.788 59.702 58.100 -0.309 0.000 1.148 75 Y CB -0.458 37.736 38.460 -0.443 0.000 0.981 75 Y HN 0.247 nan 8.280 nan 0.000 0.507 76 Y N -0.450 119.892 120.300 0.069 0.000 2.352 76 Y HA -0.065 4.484 4.550 -0.000 0.000 0.292 76 Y C 2.519 178.417 175.900 -0.003 0.000 1.136 76 Y CA 0.448 58.566 58.100 0.029 0.000 1.227 76 Y CB -1.308 37.183 38.460 0.051 0.000 0.991 76 Y HN 0.256 nan 8.280 nan 0.000 0.545 77 A N -0.012 122.881 122.820 0.121 0.000 1.930 77 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 77 A C 2.653 180.274 177.584 0.061 0.000 1.175 77 A CA 1.594 53.702 52.037 0.118 0.000 0.627 77 A CB -1.321 17.737 19.000 0.096 0.000 0.815 77 A HN 0.428 nan 8.150 nan 0.000 0.443 78 G N -0.390 108.348 108.800 -0.104 0.000 2.421 78 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.216 78 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.216 78 G C 1.507 176.398 174.900 -0.015 0.000 1.171 78 G CA 1.269 46.284 45.100 -0.142 0.000 0.775 78 G HN 0.307 nan 8.290 nan 0.000 0.543 79 V N 1.102 120.979 119.914 -0.062 0.000 2.332 79 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 79 V C 3.150 179.348 176.094 0.174 0.000 1.055 79 V CA 2.352 64.696 62.300 0.074 0.000 1.038 79 V CB -0.947 30.946 31.823 0.117 0.000 0.651 79 V HN 0.397 nan 8.190 nan 0.000 0.450 80 T N -0.981 113.677 114.554 0.173 0.000 2.821 80 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 80 T C 1.736 176.607 174.700 0.285 0.000 1.046 80 T CA 1.818 64.040 62.100 0.203 0.000 1.139 80 T CB -0.355 68.647 68.868 0.223 0.000 0.871 80 T HN 0.604 nan 8.240 nan 0.000 0.454 81 Y N 2.435 122.817 120.300 0.136 0.000 2.181 81 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 81 Y C 1.913 177.855 175.900 0.070 0.000 1.146 81 Y CA 1.374 59.544 58.100 0.116 0.000 1.164 81 Y CB -0.410 38.073 38.460 0.038 0.000 0.982 81 Y HN 0.097 nan 8.280 nan 0.000 0.515 82 D N -0.694 119.857 120.400 0.253 0.000 2.117 82 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 82 D C 1.941 178.161 176.300 -0.134 0.000 0.987 82 D CA 1.779 55.858 54.000 0.131 0.000 0.829 82 D CB -0.924 40.010 40.800 0.224 0.000 0.961 82 D HN 0.536 nan 8.370 nan 0.000 0.460 83 Y N 0.420 120.460 120.300 -0.433 0.000 2.097 83 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 83 Y C 2.140 177.680 175.900 -0.600 0.000 1.152 83 Y CA 1.653 59.193 58.100 -0.933 0.000 1.136 83 Y CB -0.667 37.240 38.460 -0.921 0.000 0.975 83 Y HN -0.045 nan 8.280 nan 0.000 0.498 84 Y N 0.756 120.858 120.300 -0.330 0.000 2.224 84 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 84 Y C 2.684 178.306 175.900 -0.462 0.000 1.146 84 Y CA 2.075 59.947 58.100 -0.381 0.000 1.182 84 Y CB -0.507 37.825 38.460 -0.213 0.000 0.983 84 Y HN 0.172 nan 8.280 nan 0.000 0.524 85 K N 0.020 120.216 120.400 -0.340 0.000 2.007 85 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 85 K C 1.706 178.145 176.600 -0.269 0.000 1.047 85 K CA 1.607 57.702 56.287 -0.319 0.000 0.937 85 K CB -0.086 32.209 32.500 -0.342 0.000 0.718 85 K HN 0.190 nan 8.250 nan 0.000 0.438 86 N N 0.379 118.914 118.700 -0.274 0.000 2.171 86 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 86 N C 1.823 177.131 175.510 -0.336 0.000 1.021 86 N CA 1.262 54.179 53.050 -0.221 0.000 0.854 86 N CB -0.150 38.282 38.487 -0.090 0.000 0.994 86 N HN 0.051 nan 8.380 nan 0.000 0.426 87 V N 0.279 119.826 119.914 -0.613 0.000 2.500 87 V HA -0.048 4.072 4.120 -0.000 0.000 0.243 87 V C 1.262 176.807 176.094 -0.916 0.000 1.039 87 V CA 1.180 62.987 62.300 -0.823 0.000 1.053 87 V CB -0.300 30.734 31.823 -1.316 0.000 0.695 87 V HN 0.365 nan 8.190 nan 0.000 0.463 88 H N -0.962 117.742 119.070 -0.610 0.000 2.755 88 H HA 0.294 4.850 4.556 -0.000 0.000 0.273 88 H C 0.681 175.750 175.328 -0.432 0.000 1.055 88 H CA -0.055 55.605 56.048 -0.647 0.000 1.191 88 H CB 0.089 29.153 29.762 -1.164 0.000 1.536 88 H HN 0.408 nan 8.280 nan 0.000 0.529 89 N N 1.105 119.660 118.700 -0.242 0.000 2.735 89 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 89 N C -0.010 175.432 175.510 -0.114 0.000 1.083 89 N CA 0.367 53.324 53.050 -0.154 0.000 0.703 89 N CB -0.594 37.832 38.487 -0.102 0.000 1.005 89 N HN 0.352 nan 8.380 nan 0.000 0.550 90 R N 0.842 121.263 120.500 -0.132 0.000 2.338 90 R HA 0.425 4.765 4.340 -0.000 0.000 0.317 90 R C -0.648 175.531 176.300 -0.201 0.000 0.968 90 R CA -0.608 55.435 56.100 -0.096 0.000 0.849 90 R CB 0.650 30.941 30.300 -0.014 0.000 1.128 90 R HN 0.143 nan 8.270 nan 0.000 0.448 91 L N 4.464 125.578 121.223 -0.182 0.000 2.282 91 L HA 0.212 4.552 4.340 -0.000 0.000 0.287 91 L C 0.403 177.139 176.870 -0.225 0.000 1.075 91 L CA 0.042 54.755 54.840 -0.211 0.000 0.839 91 L CB 0.818 42.823 42.059 -0.090 0.000 1.219 91 L HN 0.970 nan 8.230 nan 0.000 0.434 92 S N 1.820 117.329 115.700 -0.318 0.000 3.654 92 S HA -0.291 4.179 4.470 -0.000 0.000 0.640 92 S C 0.908 175.318 174.600 -0.317 0.000 2.223 92 S CA 1.016 59.098 58.200 -0.196 0.000 2.391 92 S CB -0.358 62.748 63.200 -0.157 0.000 0.328 92 S HN 0.716 nan 8.310 nan 0.000 1.790 93 Y N 0.979 121.120 120.300 -0.265 0.000 2.352 93 Y HA 0.092 4.641 4.550 -0.000 0.000 0.292 93 Y C 1.873 177.511 175.900 -0.437 0.000 1.136 93 Y CA 1.479 59.341 58.100 -0.397 0.000 1.227 93 Y CB -0.608 37.609 38.460 -0.405 0.000 0.991 93 Y HN 0.641 nan 8.280 nan 0.000 0.545 94 D N -0.567 119.411 120.400 -0.703 0.000 2.339 94 D HA 0.128 4.768 4.640 -0.000 0.000 0.217 94 D C 1.822 177.933 176.300 -0.316 0.000 1.050 94 D CA 0.559 54.163 54.000 -0.661 0.000 0.856 94 D CB -0.126 40.091 40.800 -0.971 0.000 0.922 94 D HN 0.534 nan 8.370 nan 0.000 0.518 95 G N 1.187 109.823 108.800 -0.274 0.000 2.162 95 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 95 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 95 G C 0.432 175.248 174.900 -0.139 0.000 0.976 95 G CA 0.350 45.353 45.100 -0.162 0.000 0.655 95 G HN 0.565 nan 8.290 nan 0.000 0.533 96 N N 0.238 118.829 118.700 -0.181 0.000 2.451 96 N HA 0.109 4.849 4.740 -0.000 0.000 0.271 96 N C 0.635 176.073 175.510 -0.120 0.000 1.410 96 N CA 0.084 53.061 53.050 -0.122 0.000 0.884 96 N CB -0.120 38.308 38.487 -0.099 0.000 1.332 96 N HN 0.120 nan 8.380 nan 0.000 0.498 97 N N 0.619 119.246 118.700 -0.123 0.000 2.735 97 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 97 N C -0.348 175.098 175.510 -0.107 0.000 1.083 97 N CA 0.853 53.874 53.050 -0.049 0.000 0.703 97 N CB -1.445 37.056 38.487 0.024 0.000 1.005 97 N HN 0.509 nan 8.380 nan 0.000 0.550 98 A N -0.144 122.498 122.820 -0.297 0.000 2.498 98 A HA 0.562 4.882 4.320 -0.000 0.000 0.239 98 A C 1.043 178.551 177.584 -0.128 0.000 1.068 98 A CA 0.373 52.234 52.037 -0.294 0.000 0.766 98 A CB 0.338 18.967 19.000 -0.619 0.000 1.003 98 A HN 0.599 nan 8.150 nan 0.000 0.497 99 A N 1.888 124.749 122.820 0.070 0.000 2.498 99 A HA 0.453 4.773 4.320 -0.000 0.000 0.239 99 A C 0.063 177.874 177.584 0.377 0.000 1.068 99 A CA 0.141 52.335 52.037 0.261 0.000 0.766 99 A CB -0.274 18.892 19.000 0.278 0.000 1.003 99 A HN 0.720 nan 8.150 nan 0.000 0.497 100 I N 2.603 123.435 120.570 0.437 0.000 2.339 100 I HA 0.348 4.517 4.170 -0.000 0.000 0.290 100 I C 0.369 176.780 176.117 0.490 0.000 0.994 100 I CA -0.054 61.543 61.300 0.494 0.000 1.191 100 I CB 1.215 39.447 38.000 0.386 0.000 1.343 100 I HN 0.679 nan 8.210 nan 0.000 0.458 101 R N 4.242 125.009 120.500 0.444 0.000 2.637 101 R HA 0.741 5.081 4.340 -0.000 0.000 0.291 101 R C -1.073 175.433 176.300 0.345 0.000 0.963 101 R CA -0.700 55.668 56.100 0.447 0.000 0.901 101 R CB 2.287 32.789 30.300 0.337 0.000 1.160 101 R HN 0.510 nan 8.270 nan 0.000 0.457 102 S N 0.465 116.411 115.700 0.409 0.000 2.541 102 S HA 0.469 4.939 4.470 -0.000 0.000 0.280 102 S C -1.052 173.765 174.600 0.362 0.000 1.112 102 S CA -0.793 57.604 58.200 0.329 0.000 0.925 102 S CB 2.220 65.667 63.200 0.412 0.000 1.067 102 S HN 0.470 nan 8.310 nan 0.000 0.479 103 S N 1.670 117.503 115.700 0.223 0.000 2.482 103 S HA 0.755 5.225 4.470 -0.000 0.000 0.303 103 S C -0.094 174.655 174.600 0.249 0.000 1.091 103 S CA -0.759 57.590 58.200 0.248 0.000 1.057 103 S CB 1.453 64.723 63.200 0.117 0.000 1.031 103 S HN 0.707 nan 8.310 nan 0.000 0.485 104 V N 0.208 120.278 119.914 0.260 0.000 3.103 104 V HA 0.669 4.789 4.120 -0.000 0.000 0.318 104 V C 0.024 176.230 176.094 0.188 0.000 1.114 104 V CA -0.757 61.630 62.300 0.143 0.000 1.020 104 V CB 0.804 32.561 31.823 -0.110 0.000 1.085 104 V HN 0.997 nan 8.190 nan 0.000 0.446 105 H N -1.271 117.925 119.070 0.209 0.000 2.839 105 H HA -0.213 4.343 4.556 0.000 0.000 0.298 105 H C -0.487 175.005 175.328 0.273 0.000 1.224 105 H CA 1.187 57.352 56.048 0.196 0.000 1.144 105 H CB -1.683 28.040 29.762 -0.065 0.000 1.372 105 H HN 0.953 nan 8.280 nan 0.000 0.408 106 Y N 1.283 121.732 120.300 0.248 0.000 2.436 106 Y HA 0.326 4.876 4.550 0.001 0.000 0.336 106 Y C 1.069 177.085 175.900 0.193 0.000 1.049 106 Y CA 1.167 59.363 58.100 0.161 0.000 1.294 106 Y CB 0.576 39.069 38.460 0.055 0.000 1.179 106 Y HN 0.506 nan 8.280 nan 0.000 0.520 107 S N 3.615 119.150 115.700 -0.275 0.000 3.513 107 S HA -0.265 4.204 4.470 -0.000 0.000 0.636 107 S C -0.898 173.785 174.600 0.138 0.000 2.452 107 S CA 0.685 58.771 58.200 -0.190 0.000 2.644 107 S CB -0.557 62.396 63.200 -0.411 0.000 0.331 107 S HN 0.884 nan 8.310 nan 0.000 1.787 108 Q N 0.368 120.223 119.800 0.092 0.000 2.333 108 Q HA 0.507 4.847 4.340 -0.000 0.000 0.268 108 Q C 0.611 176.691 176.000 0.133 0.000 1.007 108 Q CA 0.075 55.920 55.803 0.071 0.000 0.810 108 Q CB 1.464 30.184 28.738 -0.030 0.000 1.264 108 Q HN 1.657 nan 8.270 nan 0.000 0.452 109 G N 2.254 111.149 108.800 0.158 0.000 2.305 109 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.287 109 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.287 109 G C -0.655 174.390 174.900 0.242 0.000 1.036 109 G CA 0.232 45.435 45.100 0.171 0.000 0.887 109 G HN 0.618 nan 8.290 nan 0.000 0.505 110 Y N 1.084 121.488 120.300 0.173 0.000 2.436 110 Y HA 0.436 4.986 4.550 -0.000 0.000 0.343 110 Y C 0.508 176.524 175.900 0.194 0.000 1.008 110 Y CA -1.435 56.788 58.100 0.204 0.000 1.241 110 Y CB 0.586 39.223 38.460 0.295 0.000 1.153 110 Y HN 0.152 nan 8.280 nan 0.000 0.521 111 N N 6.412 124.937 118.700 -0.291 0.000 3.331 111 N HA 0.098 4.838 4.740 -0.000 0.000 0.303 111 N C -0.909 174.314 175.510 -0.480 0.000 1.326 111 N CA 0.115 53.066 53.050 -0.164 0.000 1.207 111 N CB -0.496 38.103 38.487 0.187 0.000 1.477 111 N HN 0.635 nan 8.380 nan 0.000 0.541 112 N N -0.190 118.121 118.700 -0.649 0.000 3.355 112 N HA 0.555 5.295 4.740 -0.000 0.000 0.238 112 N C -1.883 173.590 175.510 -0.062 0.000 1.466 112 N CA -0.394 52.394 53.050 -0.436 0.000 0.882 112 N CB 1.625 39.868 38.487 -0.408 0.000 1.406 112 N HN 0.140 nan 8.380 nan 0.000 0.500 113 A N 0.313 123.167 122.820 0.057 0.000 2.572 113 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 113 A C -1.712 175.954 177.584 0.135 0.000 1.072 113 A CA -0.513 51.511 52.037 -0.022 0.000 0.691 113 A CB 0.895 19.855 19.000 -0.066 0.000 1.291 113 A HN 0.677 nan 8.150 nan 0.000 0.404 114 F N -1.865 117.976 119.950 -0.183 0.000 2.773 114 F HA 0.718 5.245 4.527 -0.000 0.000 0.314 114 F C -1.383 174.375 175.800 -0.070 0.000 1.160 114 F CA -1.341 56.616 58.000 -0.072 0.000 0.920 114 F CB 1.011 39.962 39.000 -0.082 0.000 1.323 114 F HN 0.811 nan 8.300 nan 0.000 0.457 115 W N 4.498 125.815 121.300 0.029 0.000 2.429 115 W HA 0.342 5.002 4.660 0.000 0.000 0.314 115 W C -0.693 175.841 176.519 0.026 0.000 1.062 115 W CA -0.668 56.640 57.345 -0.062 0.000 1.211 115 W CB 1.865 31.306 29.460 -0.031 0.000 1.305 115 W HN 0.832 nan 8.180 nan 0.000 0.476 116 N N 3.866 122.181 118.700 -0.642 0.000 2.235 116 N HA 0.145 4.884 4.740 -0.000 0.000 0.209 116 N C 1.060 176.177 175.510 -0.655 0.000 1.122 116 N CA 0.439 53.240 53.050 -0.415 0.000 0.845 116 N CB 0.346 38.730 38.487 -0.172 0.000 1.004 116 N HN 0.787 nan 8.380 nan 0.000 0.499 117 G N -1.073 106.945 108.800 -1.304 0.000 2.213 117 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 117 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 117 G C 0.728 175.242 174.900 -0.643 0.000 0.991 117 G CA 0.440 45.147 45.100 -0.655 0.000 0.629 117 G HN 0.465 nan 8.290 nan 0.000 0.517 118 S N -0.341 114.741 115.700 -1.029 0.000 2.769 118 S HA 0.413 4.883 4.470 -0.000 0.000 0.258 118 S C 0.327 174.512 174.600 -0.691 0.000 1.080 118 S CA 0.852 58.703 58.200 -0.582 0.000 0.943 118 S CB 0.914 63.926 63.200 -0.314 0.000 0.893 118 S HN 1.114 nan 8.310 nan 0.000 0.490 119 E N 0.173 119.796 120.200 -0.962 0.000 2.447 119 E HA 0.591 4.941 4.350 -0.000 0.000 0.279 119 E C -1.517 174.830 176.600 -0.421 0.000 1.053 119 E CA -0.987 55.134 56.400 -0.465 0.000 0.840 119 E CB 0.797 30.350 29.700 -0.245 0.000 1.409 119 E HN -0.019 nan 8.360 nan 0.000 0.461 120 M N 1.124 120.674 119.600 -0.085 0.000 2.367 120 M HA 0.533 5.013 4.480 -0.000 0.000 0.339 120 M C -1.049 174.959 176.300 -0.487 0.000 1.177 120 M CA -0.983 54.200 55.300 -0.195 0.000 1.068 120 M CB 1.929 34.534 32.600 0.008 0.000 1.602 120 M HN 0.373 nan 8.290 nan 0.000 0.457 121 V N 2.392 121.740 119.914 -0.944 0.000 2.760 121 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 121 V C -1.617 173.883 176.094 -0.990 0.000 1.077 121 V CA -0.796 60.910 62.300 -0.990 0.000 0.910 121 V CB 2.036 32.868 31.823 -1.652 0.000 1.008 121 V HN 0.670 nan 8.190 nan 0.000 0.424 122 Y N 1.537 121.713 120.300 -0.206 0.000 2.391 122 Y HA 0.736 5.286 4.550 -0.000 0.000 0.341 122 Y C 0.723 176.713 175.900 0.151 0.000 0.965 122 Y CA -0.485 57.595 58.100 -0.033 0.000 1.067 122 Y CB 2.297 40.739 38.460 -0.030 0.000 1.199 122 Y HN 0.773 nan 8.280 nan 0.000 0.450 123 G N 0.840 109.896 108.800 0.427 0.000 2.528 123 G HA2 0.182 4.142 3.960 -0.000 0.000 0.289 123 G HA3 0.182 4.142 3.960 -0.000 0.000 0.289 123 G C -0.000 175.087 174.900 0.313 0.000 1.192 123 G CA -0.519 44.898 45.100 0.528 0.000 0.921 123 G HN 0.673 nan 8.290 nan 0.000 0.512 124 D N -0.319 120.274 120.400 0.322 0.000 2.350 124 D HA 0.223 4.863 4.640 -0.000 0.000 0.213 124 D C 1.571 177.999 176.300 0.213 0.000 1.031 124 D CA 1.220 55.371 54.000 0.252 0.000 0.861 124 D CB 0.295 41.302 40.800 0.344 0.000 0.926 124 D HN 0.892 nan 8.370 nan 0.000 0.520 125 G N 2.341 111.268 108.800 0.211 0.000 2.787 125 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.685 125 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.685 125 G C 0.139 175.152 174.900 0.189 0.000 1.437 125 G CA -0.005 45.227 45.100 0.219 0.000 0.872 125 G HN 0.187 nan 8.290 nan 0.000 0.566 126 D N -0.457 120.042 120.400 0.166 0.000 2.328 126 D HA 0.391 5.031 4.640 -0.000 0.000 0.221 126 D C 1.844 178.193 176.300 0.081 0.000 1.072 126 D CA 1.010 55.076 54.000 0.110 0.000 0.850 126 D CB -0.198 40.654 40.800 0.085 0.000 0.922 126 D HN 2.189 nan 8.370 nan 0.000 0.516 127 G N -0.053 108.803 108.800 0.093 0.000 2.205 127 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.261 127 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.261 127 G C 0.994 175.902 174.900 0.014 0.000 0.980 127 G CA 0.648 45.784 45.100 0.061 0.000 0.632 127 G HN 0.464 nan 8.290 nan 0.000 0.533 128 Q N -1.534 118.260 119.800 -0.011 0.000 2.644 128 Q HA 0.108 4.448 4.340 -0.000 0.000 0.220 128 Q C 2.567 178.459 176.000 -0.181 0.000 0.866 128 Q CA 0.910 56.667 55.803 -0.077 0.000 0.915 128 Q CB 0.092 28.792 28.738 -0.063 0.000 1.191 128 Q HN 0.405 nan 8.270 nan 0.000 0.641 129 T N 0.452 114.900 114.554 -0.177 0.000 2.812 129 T HA 0.049 4.399 4.350 -0.000 0.000 0.264 129 T C -0.036 174.330 174.700 -0.557 0.000 1.042 129 T CA 1.149 63.011 62.100 -0.396 0.000 1.140 129 T CB 0.050 68.794 68.868 -0.206 0.000 0.870 129 T HN -0.059 nan 8.240 nan 0.000 0.445 130 F N -0.220 119.709 119.950 -0.036 0.000 2.631 130 F HA 0.556 5.083 4.527 -0.000 0.000 0.308 130 F C -0.373 175.444 175.800 0.028 0.000 1.097 130 F CA -2.047 55.965 58.000 0.020 0.000 0.952 130 F CB 1.466 40.505 39.000 0.065 0.000 1.307 130 F HN -0.051 nan 8.300 nan 0.000 0.450 131 I N -0.695 120.045 120.570 0.283 0.000 2.924 131 I HA 0.670 4.839 4.170 -0.000 0.000 0.316 131 I C -2.638 173.585 176.117 0.176 0.000 1.014 131 I CA -2.924 58.484 61.300 0.180 0.000 1.106 131 I CB 1.281 39.355 38.000 0.124 0.000 1.311 131 I HN 0.242 nan 8.210 nan 0.000 0.502 132 P HA -0.041 nan 4.420 nan 0.000 0.255 132 P C 0.400 177.729 177.300 0.048 0.000 1.151 132 P CA 0.395 63.542 63.100 0.078 0.000 0.767 132 P CB 0.200 31.916 31.700 0.027 0.000 0.736 133 L N 3.417 124.665 121.223 0.042 0.000 2.261 133 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 133 L C 2.159 179.026 176.870 -0.005 0.000 1.114 133 L CA 2.156 57.007 54.840 0.020 0.000 0.777 133 L CB -1.027 41.018 42.059 -0.024 0.000 0.910 133 L HN 0.377 nan 8.230 nan 0.000 0.440 134 S N -1.344 114.241 115.700 -0.191 0.000 2.603 134 S HA 0.001 4.471 4.470 -0.000 0.000 0.229 134 S C 1.958 176.524 174.600 -0.055 0.000 0.972 134 S CA 0.441 58.392 58.200 -0.415 0.000 0.935 134 S CB -0.627 62.108 63.200 -0.775 0.000 0.769 134 S HN 0.402 nan 8.310 nan 0.000 0.536 135 G N 1.006 109.809 108.800 0.005 0.000 2.679 135 G HA2 0.368 4.328 3.960 -0.000 0.000 0.212 135 G HA3 0.368 4.328 3.960 -0.000 0.000 0.212 135 G C 0.495 175.478 174.900 0.139 0.000 1.137 135 G CA 0.157 45.318 45.100 0.101 0.000 0.787 135 G HN 0.686 nan 8.290 nan 0.000 0.534 136 G N -0.286 108.543 108.800 0.048 0.000 2.422 136 G HA2 0.445 4.405 3.960 -0.000 0.000 0.317 136 G HA3 0.445 4.405 3.960 -0.000 0.000 0.317 136 G C 0.583 175.340 174.900 -0.239 0.000 1.210 136 G CA -0.696 44.367 45.100 -0.062 0.000 0.930 136 G HN 0.106 nan 8.290 nan 0.000 0.468 137 I N 1.758 121.997 120.570 -0.553 0.000 2.394 137 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 137 I C 2.162 178.115 176.117 -0.274 0.000 1.136 137 I CA 1.538 62.403 61.300 -0.725 0.000 1.425 137 I CB 0.203 37.645 38.000 -0.930 0.000 1.079 137 I HN 0.597 nan 8.210 nan 0.000 0.425 138 D N 0.230 120.521 120.400 -0.180 0.000 2.264 138 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 138 D C 1.970 178.288 176.300 0.028 0.000 0.966 138 D CA 1.015 54.972 54.000 -0.072 0.000 0.864 138 D CB -0.745 40.013 40.800 -0.070 0.000 0.933 138 D HN 0.292 nan 8.370 nan 0.000 0.499 139 V N 0.516 120.443 119.914 0.021 0.000 2.283 139 V HA -0.181 3.939 4.120 -0.000 0.000 0.243 139 V C 2.796 179.027 176.094 0.227 0.000 1.039 139 V CA 1.158 63.516 62.300 0.096 0.000 1.016 139 V CB -0.417 31.460 31.823 0.089 0.000 0.650 139 V HN 0.127 nan 8.190 nan 0.000 0.449 140 V N 0.601 120.636 119.914 0.202 0.000 2.295 140 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 140 V C 2.732 178.972 176.094 0.244 0.000 1.049 140 V CA 2.139 64.617 62.300 0.298 0.000 1.024 140 V CB -1.185 30.777 31.823 0.230 0.000 0.648 140 V HN 0.550 nan 8.190 nan 0.000 0.447 141 A N -0.657 122.253 122.820 0.150 0.000 1.930 141 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 141 A C 2.088 179.771 177.584 0.167 0.000 1.175 141 A CA 2.101 54.220 52.037 0.136 0.000 0.627 141 A CB -0.849 18.169 19.000 0.030 0.000 0.815 141 A HN 0.790 nan 8.150 nan 0.000 0.443 142 H N -0.270 118.845 119.070 0.074 0.000 2.321 142 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 142 H C 1.955 177.309 175.328 0.043 0.000 1.087 142 H CA 1.863 57.940 56.048 0.049 0.000 1.319 142 H CB 0.122 29.936 29.762 0.086 0.000 1.379 142 H HN 0.382 nan 8.280 nan 0.000 0.501 143 E N 0.423 120.852 120.200 0.381 0.000 2.047 143 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 143 E C 2.345 179.020 176.600 0.125 0.000 0.987 143 E CA 0.642 57.254 56.400 0.354 0.000 0.799 143 E CB -0.540 29.322 29.700 0.270 0.000 0.752 143 E HN 0.407 nan 8.360 nan 0.000 0.449 144 L N 1.354 122.625 121.223 0.081 0.000 2.141 144 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 144 L C 2.043 178.769 176.870 -0.239 0.000 1.094 144 L CA 1.701 56.494 54.840 -0.078 0.000 0.763 144 L CB -0.877 41.233 42.059 0.086 0.000 0.908 144 L HN 0.032 nan 8.230 nan 0.000 0.437 145 T N -1.523 112.953 114.554 -0.131 0.000 2.881 145 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 145 T C 1.706 176.206 174.700 -0.333 0.000 1.068 145 T CA 1.185 63.172 62.100 -0.188 0.000 1.131 145 T CB -0.380 68.463 68.868 -0.042 0.000 0.871 145 T HN 0.425 nan 8.240 nan 0.000 0.479 146 H N 0.887 119.764 119.070 -0.321 0.000 2.421 146 H HA 0.136 4.692 4.556 -0.000 0.000 0.298 146 H C 2.535 177.429 175.328 -0.724 0.000 1.087 146 H CA 1.224 57.047 56.048 -0.375 0.000 1.330 146 H CB -0.436 29.194 29.762 -0.220 0.000 1.388 146 H HN 0.410 nan 8.280 nan 0.000 0.526 147 A N 0.451 122.587 122.820 -1.139 0.000 1.873 147 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 147 A C 2.834 180.154 177.584 -0.441 0.000 1.186 147 A CA 1.500 52.666 52.037 -1.452 0.000 0.616 147 A CB -0.819 16.921 19.000 -2.101 0.000 0.823 147 A HN 0.209 nan 8.150 nan 0.000 0.442 148 V N -0.196 119.490 119.914 -0.380 0.000 2.287 148 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 148 V C 2.742 178.761 176.094 -0.125 0.000 1.053 148 V CA 2.528 64.681 62.300 -0.244 0.000 1.027 148 V CB -1.322 30.232 31.823 -0.448 0.000 0.646 148 V HN 0.601 nan 8.190 nan 0.000 0.447 149 T N -0.640 113.831 114.554 -0.139 0.000 2.746 149 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 149 T C 1.682 176.379 174.700 -0.006 0.000 1.039 149 T CA 1.704 63.774 62.100 -0.050 0.000 1.142 149 T CB -0.410 68.462 68.868 0.006 0.000 0.866 149 T HN 0.444 nan 8.240 nan 0.000 0.444 150 D N 0.143 120.538 120.400 -0.007 0.000 2.123 150 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 150 D C 1.392 177.639 176.300 -0.088 0.000 0.992 150 D CA 1.140 55.137 54.000 -0.006 0.000 0.833 150 D CB -0.227 40.614 40.800 0.068 0.000 0.954 150 D HN 0.492 nan 8.370 nan 0.000 0.455 151 Y N -0.305 119.994 120.300 -0.001 0.000 2.490 151 Y HA 0.061 4.611 4.550 -0.000 0.000 0.281 151 Y C 1.984 177.864 175.900 -0.034 0.000 1.174 151 Y CA 0.712 58.819 58.100 0.012 0.000 1.295 151 Y CB 0.152 38.641 38.460 0.047 0.000 1.062 151 Y HN 0.046 nan 8.280 nan 0.000 0.522 152 T N -4.506 110.074 114.554 0.043 0.000 3.066 152 T HA 0.343 4.693 4.350 -0.000 0.000 0.176 152 T C 2.145 176.823 174.700 -0.037 0.000 0.826 152 T CA 0.365 62.448 62.100 -0.029 0.000 1.280 152 T CB -0.749 68.055 68.868 -0.105 0.000 2.214 152 T HN -0.083 nan 8.240 nan 0.000 0.399 153 A N 1.090 123.886 122.820 -0.040 0.000 1.933 153 A HA 0.383 4.703 4.320 -0.000 0.000 0.218 153 A C 2.202 179.789 177.584 0.006 0.000 1.175 153 A CA 1.831 53.859 52.037 -0.015 0.000 0.628 153 A CB -1.751 17.251 19.000 0.003 0.000 0.814 153 A HN 2.056 nan 8.150 nan 0.000 0.444 154 G N -1.210 107.597 108.800 0.012 0.000 2.221 154 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.265 154 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.265 154 G C 0.034 174.967 174.900 0.054 0.000 1.041 154 G CA 0.212 45.324 45.100 0.021 0.000 0.807 154 G HN 0.573 nan 8.290 nan 0.000 0.502 155 L N 0.193 121.465 121.223 0.082 0.000 2.700 155 L HA 0.078 4.418 4.340 -0.000 0.000 0.276 155 L C 1.588 178.544 176.870 0.142 0.000 1.200 155 L CA 0.022 54.930 54.840 0.113 0.000 0.951 155 L CB 0.159 42.304 42.059 0.144 0.000 1.226 155 L HN 0.212 nan 8.230 nan 0.000 0.489 156 I N 3.661 124.301 120.570 0.116 0.000 2.752 156 I HA -0.200 3.970 4.170 -0.000 0.000 0.289 156 I C 0.436 176.663 176.117 0.183 0.000 1.197 156 I CA 0.269 61.644 61.300 0.126 0.000 1.432 156 I CB 0.084 38.133 38.000 0.081 0.000 1.359 156 I HN 0.464 nan 8.210 nan 0.000 0.571 157 Y N 7.376 127.703 120.300 0.045 0.000 3.028 157 Y HA 0.085 4.635 4.550 -0.000 0.000 0.381 157 Y C 0.399 176.329 175.900 0.049 0.000 1.139 157 Y CA -0.045 58.083 58.100 0.047 0.000 2.013 157 Y CB -0.498 37.979 38.460 0.028 0.000 2.146 157 Y HN 0.538 nan 8.280 nan 0.000 0.412 158 Q N 0.250 120.034 119.800 -0.027 0.000 2.527 158 Q HA 0.353 4.693 4.340 -0.000 0.000 0.280 158 Q C -0.472 175.504 176.000 -0.040 0.000 0.977 158 Q CA -1.044 54.727 55.803 -0.054 0.000 0.837 158 Q CB 1.172 29.918 28.738 0.012 0.000 1.454 158 Q HN 0.263 nan 8.270 nan 0.000 0.387 159 N N 0.919 119.593 118.700 -0.043 0.000 1.191 159 N HA -0.290 4.450 4.740 -0.000 0.000 0.120 159 N C 0.564 176.044 175.510 -0.050 0.000 0.826 159 N CA 1.654 54.676 53.050 -0.047 0.000 0.876 159 N CB -0.875 37.582 38.487 -0.050 0.000 1.050 159 N HN 0.889 nan 8.380 nan 0.000 0.603 160 E N 0.443 120.587 120.200 -0.094 0.000 2.106 160 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 160 E C 1.873 178.565 176.600 0.153 0.000 0.984 160 E CA 1.694 58.027 56.400 -0.112 0.000 0.806 160 E CB -0.173 29.334 29.700 -0.322 0.000 0.750 160 E HN 0.622 nan 8.360 nan 0.000 0.458 161 S N 0.195 115.958 115.700 0.105 0.000 2.423 161 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 161 S C 2.135 176.820 174.600 0.142 0.000 1.014 161 S CA 0.876 59.161 58.200 0.143 0.000 0.965 161 S CB -0.373 62.887 63.200 0.101 0.000 0.785 161 S HN 0.298 nan 8.310 nan 0.000 0.495 162 G N 1.305 110.145 108.800 0.066 0.000 2.403 162 G HA2 0.199 4.159 3.960 -0.000 0.000 0.216 162 G HA3 0.199 4.159 3.960 -0.000 0.000 0.216 162 G C 1.591 176.477 174.900 -0.024 0.000 1.154 162 G CA 0.526 45.597 45.100 -0.049 0.000 0.784 162 G HN 0.714 nan 8.290 nan 0.000 0.538 163 A N 0.668 123.548 122.820 0.101 0.000 1.930 163 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 163 A C 2.345 180.076 177.584 0.244 0.000 1.175 163 A CA 0.958 53.117 52.037 0.203 0.000 0.627 163 A CB -0.270 18.982 19.000 0.419 0.000 0.815 163 A HN 0.366 nan 8.150 nan 0.000 0.443 164 I N -0.064 120.689 120.570 0.304 0.000 2.202 164 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 164 I C 2.508 178.744 176.117 0.197 0.000 1.091 164 I CA 1.321 62.759 61.300 0.230 0.000 1.368 164 I CB -0.441 37.708 38.000 0.247 0.000 1.058 164 I HN 0.385 nan 8.210 nan 0.000 0.410 165 N N 1.091 119.916 118.700 0.209 0.000 2.061 165 N HA -0.245 4.495 4.740 -0.000 0.000 0.193 165 N C 1.778 177.430 175.510 0.236 0.000 1.030 165 N CA 1.736 54.934 53.050 0.248 0.000 0.856 165 N CB -0.107 38.593 38.487 0.356 0.000 1.023 165 N HN 0.251 nan 8.380 nan 0.000 0.424 166 E N 0.503 120.845 120.200 0.236 0.000 2.077 166 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 166 E C 1.884 178.549 176.600 0.109 0.000 0.989 166 E CA 1.040 57.556 56.400 0.194 0.000 0.800 166 E CB -0.493 29.248 29.700 0.068 0.000 0.746 166 E HN 0.476 nan 8.360 nan 0.000 0.452 167 A N 1.511 124.398 122.820 0.112 0.000 1.902 167 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 167 A C 2.192 179.815 177.584 0.066 0.000 1.181 167 A CA 1.084 53.172 52.037 0.086 0.000 0.623 167 A CB -0.477 18.565 19.000 0.071 0.000 0.818 167 A HN 0.150 nan 8.150 nan 0.000 0.443 168 I N 0.235 120.874 120.570 0.116 0.000 2.208 168 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 168 I C 2.566 178.764 176.117 0.135 0.000 1.097 168 I CA 1.789 63.211 61.300 0.204 0.000 1.363 168 I CB -1.508 36.645 38.000 0.255 0.000 1.051 168 I HN 0.229 nan 8.210 nan 0.000 0.413 169 S N 0.470 116.090 115.700 -0.134 0.000 2.383 169 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 169 S C 1.581 176.110 174.600 -0.117 0.000 1.026 169 S CA 1.205 59.163 58.200 -0.404 0.000 0.981 169 S CB -0.145 62.232 63.200 -1.371 0.000 0.818 169 S HN 0.430 nan 8.310 nan 0.000 0.472 170 D N 1.273 121.701 120.400 0.048 0.000 2.123 170 D HA 0.031 4.671 4.640 -0.000 0.000 0.200 170 D C 1.847 178.174 176.300 0.045 0.000 0.976 170 D CA 0.703 54.803 54.000 0.167 0.000 0.831 170 D CB -0.301 40.604 40.800 0.175 0.000 0.974 170 D HN 0.337 nan 8.370 nan 0.000 0.469 171 I N 0.007 120.553 120.570 -0.040 0.000 2.142 171 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 171 I C 2.030 177.960 176.117 -0.312 0.000 1.078 171 I CA 0.986 62.160 61.300 -0.209 0.000 1.343 171 I CB -0.231 37.516 38.000 -0.421 0.000 1.046 171 I HN -0.102 nan 8.210 nan 0.000 0.405 172 F N 0.757 120.682 119.950 -0.041 0.000 2.325 172 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 172 F C 2.451 178.151 175.800 -0.166 0.000 1.090 172 F CA 1.190 59.141 58.000 -0.081 0.000 1.392 172 F CB -1.077 37.951 39.000 0.047 0.000 1.053 172 F HN 0.011 nan 8.300 nan 0.000 0.521 173 G N -1.037 107.788 108.800 0.042 0.000 2.408 173 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.217 173 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.217 173 G C 1.770 176.616 174.900 -0.090 0.000 1.150 173 G CA 1.414 46.519 45.100 0.008 0.000 0.776 173 G HN 0.271 nan 8.290 nan 0.000 0.542 174 T N 1.163 115.655 114.554 -0.103 0.000 2.812 174 T HA 0.041 4.391 4.350 -0.000 0.000 0.264 174 T C 2.421 177.031 174.700 -0.150 0.000 1.042 174 T CA 0.564 62.573 62.100 -0.152 0.000 1.140 174 T CB -0.152 68.620 68.868 -0.160 0.000 0.870 174 T HN 0.130 nan 8.240 nan 0.000 0.445 175 L N 0.745 121.831 121.223 -0.228 0.000 2.131 175 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 175 L C 2.554 179.228 176.870 -0.326 0.000 1.092 175 L CA 0.777 55.477 54.840 -0.233 0.000 0.759 175 L CB -0.545 41.366 42.059 -0.246 0.000 0.903 175 L HN 0.158 nan 8.230 nan 0.000 0.435 176 V N -0.214 119.396 119.914 -0.506 0.000 2.427 176 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 176 V C 2.438 178.449 176.094 -0.139 0.000 1.051 176 V CA 1.795 63.810 62.300 -0.475 0.000 1.048 176 V CB -0.352 31.217 31.823 -0.422 0.000 0.666 176 V HN 0.491 nan 8.190 nan 0.000 0.456 177 E N -0.225 119.871 120.200 -0.172 0.000 2.077 177 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 177 E C 2.075 178.544 176.600 -0.218 0.000 0.989 177 E CA 1.596 57.866 56.400 -0.216 0.000 0.800 177 E CB -0.170 29.349 29.700 -0.302 0.000 0.746 177 E HN 0.568 nan 8.360 nan 0.000 0.452 178 F N -0.438 119.400 119.950 -0.187 0.000 2.146 178 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 178 F C 2.220 177.992 175.800 -0.046 0.000 1.096 178 F CA 1.384 59.295 58.000 -0.148 0.000 1.275 178 F CB -0.572 38.305 39.000 -0.205 0.000 1.008 178 F HN 0.171 nan 8.300 nan 0.000 0.480 179 Y N 0.620 120.956 120.300 0.061 0.000 2.128 179 Y HA -0.242 4.307 4.550 -0.000 0.000 0.284 179 Y C 2.287 178.211 175.900 0.040 0.000 1.154 179 Y CA 1.570 59.713 58.100 0.071 0.000 1.149 179 Y CB -0.644 37.886 38.460 0.118 0.000 0.976 179 Y HN -0.034 nan 8.280 nan 0.000 0.505 180 A N -0.090 122.754 122.820 0.040 0.000 2.119 180 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 180 A C 1.177 178.719 177.584 -0.070 0.000 1.152 180 A CA 0.893 52.909 52.037 -0.035 0.000 0.708 180 A CB -0.882 18.163 19.000 0.075 0.000 0.805 180 A HN 0.745 nan 8.150 nan 0.000 0.460 181 N N -1.375 117.277 118.700 -0.080 0.000 2.740 181 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 181 N C -0.544 174.902 175.510 -0.106 0.000 1.062 181 N CA 0.707 53.700 53.050 -0.095 0.000 0.704 181 N CB -1.128 37.321 38.487 -0.063 0.000 0.968 181 N HN 0.454 nan 8.380 nan 0.000 0.547 182 K N 1.461 121.782 120.400 -0.131 0.000 2.180 182 K HA 0.107 4.427 4.320 -0.000 0.000 0.250 182 K C -0.068 176.434 176.600 -0.164 0.000 1.135 182 K CA -0.434 55.788 56.287 -0.109 0.000 1.037 182 K CB 0.013 32.453 32.500 -0.100 0.000 1.624 182 K HN 0.322 nan 8.250 nan 0.000 0.382 183 N N 2.328 120.941 118.700 -0.144 0.000 2.686 183 N HA -0.145 4.595 4.740 -0.000 0.000 0.261 183 N C -2.448 172.899 175.510 -0.272 0.000 1.001 183 N CA 0.482 53.440 53.050 -0.154 0.000 0.764 183 N CB -0.822 37.604 38.487 -0.102 0.000 0.898 183 N HN 0.451 nan 8.380 nan 0.000 0.544 184 P HA 0.121 nan 4.420 nan 0.000 0.269 184 P C -0.116 176.702 177.300 -0.804 0.000 1.215 184 P CA 0.505 63.054 63.100 -0.918 0.000 0.780 184 P CB 0.779 31.546 31.700 -1.555 0.000 0.898 185 D N -0.159 119.750 120.400 -0.818 0.000 2.713 185 D HA 0.244 4.884 4.640 -0.000 0.000 0.306 185 D C -1.174 175.011 176.300 -0.192 0.000 1.299 185 D CA -0.616 53.221 54.000 -0.272 0.000 0.823 185 D CB -0.243 40.511 40.800 -0.077 0.000 1.353 185 D HN 0.254 nan 8.370 nan 0.000 0.447 186 W N 0.054 121.452 121.300 0.163 0.000 3.015 186 W HA 0.337 4.997 4.660 -0.000 0.000 0.429 186 W C -0.191 176.360 176.519 0.054 0.000 0.976 186 W CA -0.364 57.081 57.345 0.168 0.000 2.086 186 W CB 0.573 30.165 29.460 0.220 0.000 1.125 186 W HN 0.057 nan 8.180 nan 0.000 0.721 187 E N 0.791 121.085 120.200 0.155 0.000 2.222 187 E HA 0.366 4.716 4.350 -0.000 0.000 0.272 187 E C -0.166 176.459 176.600 0.041 0.000 0.982 187 E CA -0.797 55.666 56.400 0.105 0.000 0.842 187 E CB 2.070 31.823 29.700 0.089 0.000 1.144 187 E HN -0.167 nan 8.360 nan 0.000 0.397 188 I N 0.839 121.420 120.570 0.019 0.000 2.355 188 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 188 I C 1.124 177.205 176.117 -0.059 0.000 0.999 188 I CA -0.201 61.093 61.300 -0.010 0.000 1.163 188 I CB 0.464 38.474 38.000 0.016 0.000 1.316 188 I HN 0.772 nan 8.210 nan 0.000 0.454 189 G N 5.469 114.255 108.800 -0.024 0.000 2.143 189 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 189 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 189 G C 0.980 175.920 174.900 0.066 0.000 0.991 189 G CA 0.497 45.615 45.100 0.029 0.000 0.689 189 G HN 0.742 nan 8.290 nan 0.000 0.522 190 E N 0.674 120.888 120.200 0.023 0.000 2.204 190 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 190 E C 1.258 177.899 176.600 0.068 0.000 0.990 190 E CA 1.607 58.037 56.400 0.049 0.000 0.821 190 E CB -0.315 29.398 29.700 0.022 0.000 0.750 190 E HN 0.428 nan 8.360 nan 0.000 0.477 191 D N 0.836 121.267 120.400 0.052 0.000 2.277 191 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 191 D C 1.894 178.252 176.300 0.095 0.000 0.962 191 D CA 1.542 55.572 54.000 0.051 0.000 0.865 191 D CB 0.513 41.322 40.800 0.015 0.000 0.939 191 D HN 0.351 nan 8.370 nan 0.000 0.510 192 V N -2.889 117.125 119.914 0.167 0.000 3.556 192 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 192 V C 0.241 176.552 176.094 0.361 0.000 1.422 192 V CA -0.621 61.828 62.300 0.249 0.000 1.038 192 V CB -0.676 31.307 31.823 0.267 0.000 0.850 192 V HN -0.119 nan 8.190 nan 0.000 0.437 193 Y N 3.709 124.063 120.300 0.089 0.000 2.304 193 Y HA 0.456 5.006 4.550 -0.000 0.000 0.328 193 Y C 1.259 177.050 175.900 -0.183 0.000 1.123 193 Y CA 0.277 58.270 58.100 -0.180 0.000 1.218 193 Y CB 0.735 39.063 38.460 -0.220 0.000 1.207 193 Y HN 0.597 nan 8.280 nan 0.000 0.495 194 T N 5.382 119.438 114.554 -0.829 0.000 2.773 194 T HA -0.129 4.221 4.350 -0.000 0.000 0.474 194 T C -1.839 172.701 174.700 -0.266 0.000 0.782 194 T CA 0.085 61.812 62.100 -0.621 0.000 2.454 194 T CB -1.001 67.404 68.868 -0.770 0.000 1.629 194 T HN 0.687 nan 8.240 nan 0.000 0.500 195 P HA -0.051 nan 4.420 nan 0.000 0.223 195 P C 1.702 178.963 177.300 -0.066 0.000 1.144 195 P CA 1.460 64.518 63.100 -0.070 0.000 0.783 195 P CB -0.452 31.230 31.700 -0.030 0.000 0.771 196 G N -0.566 108.177 108.800 -0.094 0.000 2.603 196 G HA2 0.089 4.049 3.960 -0.000 0.000 0.214 196 G HA3 0.089 4.049 3.960 -0.000 0.000 0.214 196 G C 0.734 175.596 174.900 -0.063 0.000 1.140 196 G CA 0.008 45.067 45.100 -0.069 0.000 0.800 196 G HN 0.244 nan 8.290 nan 0.000 0.533 197 I N 1.264 121.783 120.570 -0.085 0.000 2.378 197 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 197 I C -0.416 175.683 176.117 -0.031 0.000 0.992 197 I CA -0.501 60.766 61.300 -0.056 0.000 1.154 197 I CB 2.205 40.162 38.000 -0.072 0.000 1.315 197 I HN -0.172 nan 8.210 nan 0.000 0.448 198 S N 3.225 118.922 115.700 -0.005 0.000 2.617 198 S HA 0.600 5.070 4.470 -0.000 0.000 0.283 198 S C 0.952 175.572 174.600 0.033 0.000 1.189 198 S CA 0.199 58.406 58.200 0.011 0.000 1.036 198 S CB 1.580 64.785 63.200 0.010 0.000 1.014 198 S HN 1.094 nan 8.310 nan 0.000 0.522 199 G N 1.641 110.468 108.800 0.044 0.000 2.162 199 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 199 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 199 G C -0.228 174.738 174.900 0.110 0.000 0.976 199 G CA 0.463 45.601 45.100 0.064 0.000 0.655 199 G HN 0.814 nan 8.290 nan 0.000 0.533 200 D N -0.145 120.327 120.400 0.119 0.000 2.506 200 D HA 0.807 5.447 4.640 -0.000 0.000 0.254 200 D C 0.311 176.675 176.300 0.107 0.000 1.089 200 D CA 0.033 54.144 54.000 0.184 0.000 1.050 200 D CB 1.421 42.333 40.800 0.186 0.000 1.221 200 D HN 0.973 nan 8.370 nan 0.000 0.589 201 S N -1.389 114.243 115.700 -0.113 0.000 2.615 201 S HA 0.291 4.760 4.470 -0.000 0.000 0.269 201 S C 0.332 174.391 174.600 -0.902 0.000 1.161 201 S CA -0.786 57.247 58.200 -0.279 0.000 0.817 201 S CB 1.084 64.206 63.200 -0.130 0.000 1.131 201 S HN 0.345 nan 8.310 nan 0.000 0.467 202 L N 0.820 121.493 121.223 -0.918 0.000 2.005 202 L HA 0.388 4.728 4.340 -0.000 0.000 0.207 202 L C 0.890 177.376 176.870 -0.639 0.000 1.072 202 L CA 1.698 55.898 54.840 -1.067 0.000 0.744 202 L CB -0.599 41.057 42.059 -0.672 0.000 0.895 202 L HN 0.773 nan 8.230 nan 0.000 0.433 203 R N -1.986 118.316 120.500 -0.329 0.000 2.855 203 R HA 0.551 4.890 4.340 -0.000 0.000 0.266 203 R C -1.159 175.213 176.300 0.120 0.000 1.034 203 R CA -0.570 55.514 56.100 -0.026 0.000 0.944 203 R CB 1.797 32.119 30.300 0.037 0.000 1.219 203 R HN 0.026 nan 8.270 nan 0.000 0.474 204 S N 0.411 116.248 115.700 0.228 0.000 2.557 204 S HA 0.343 4.813 4.470 -0.000 0.000 0.291 204 S C 0.297 174.935 174.600 0.063 0.000 1.116 204 S CA -0.611 57.690 58.200 0.169 0.000 0.992 204 S CB 1.475 64.773 63.200 0.163 0.000 1.028 204 S HN 0.659 nan 8.310 nan 0.000 0.484 205 M N 2.631 122.264 119.600 0.056 0.000 2.357 205 M HA 0.019 4.499 4.480 -0.000 0.000 0.266 205 M C 2.275 178.393 176.300 -0.304 0.000 1.095 205 M CA 0.959 56.265 55.300 0.010 0.000 1.156 205 M CB -0.318 32.423 32.600 0.235 0.000 1.365 205 M HN 0.809 nan 8.290 nan 0.000 0.447 206 S N -0.347 115.030 115.700 -0.538 0.000 2.382 206 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 206 S C 0.650 174.833 174.600 -0.695 0.000 1.027 206 S CA 1.298 58.730 58.200 -1.281 0.000 0.991 206 S CB -0.157 62.488 63.200 -0.925 0.000 0.823 206 S HN 0.431 nan 8.310 nan 0.000 0.469 207 D N 0.816 121.006 120.400 -0.351 0.000 2.527 207 D HA 0.418 5.058 4.640 -0.000 0.000 0.242 207 D C -2.530 173.692 176.300 -0.130 0.000 1.285 207 D CA -2.034 51.831 54.000 -0.225 0.000 0.886 207 D CB 1.443 42.121 40.800 -0.203 0.000 1.402 207 D HN -0.101 nan 8.370 nan 0.000 0.528 208 P HA -0.123 nan 4.420 nan 0.000 0.216 208 P C 1.264 178.574 177.300 0.016 0.000 1.153 208 P CA 1.478 64.588 63.100 0.017 0.000 0.858 208 P CB 0.276 32.003 31.700 0.045 0.000 0.789 209 A N -0.254 122.567 122.820 0.001 0.000 2.076 209 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 209 A C 2.223 179.755 177.584 -0.088 0.000 1.160 209 A CA 1.624 53.660 52.037 -0.001 0.000 0.653 209 A CB -1.226 17.791 19.000 0.028 0.000 0.801 209 A HN 0.149 nan 8.150 nan 0.000 0.455 210 K N -1.567 118.703 120.400 -0.216 0.000 2.103 210 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 210 K C 0.162 176.415 176.600 -0.578 0.000 1.048 210 K CA 1.555 57.570 56.287 -0.454 0.000 0.930 210 K CB -0.195 31.895 32.500 -0.683 0.000 0.716 210 K HN 0.578 nan 8.250 nan 0.000 0.444 211 Y N -0.552 119.749 120.300 0.002 0.000 2.720 211 Y HA 0.296 4.846 4.550 0.000 0.000 0.277 211 Y C 0.869 176.774 175.900 0.008 0.000 1.144 211 Y CA -0.222 57.880 58.100 0.002 0.000 1.221 211 Y CB 0.901 39.351 38.460 -0.017 0.000 1.163 211 Y HN 0.249 nan 8.280 nan 0.000 0.537 212 G N -0.120 108.727 108.800 0.080 0.000 2.148 212 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 212 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 212 G C -0.280 174.667 174.900 0.078 0.000 0.981 212 G CA 0.133 45.276 45.100 0.071 0.000 0.670 212 G HN 0.296 nan 8.290 nan 0.000 0.528 213 D N 1.266 121.722 120.400 0.094 0.000 2.193 213 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 213 D C -1.992 174.379 176.300 0.118 0.000 1.034 213 D CA -1.289 52.773 54.000 0.103 0.000 0.902 213 D CB 1.627 42.495 40.800 0.115 0.000 1.182 213 D HN 0.142 nan 8.370 nan 0.000 0.436 214 P HA 0.051 nan 4.420 nan 0.000 0.268 214 P C -0.161 177.261 177.300 0.203 0.000 1.204 214 P CA -0.129 63.077 63.100 0.176 0.000 0.768 214 P CB 0.778 32.586 31.700 0.180 0.000 0.842 215 D N 0.049 120.616 120.400 0.278 0.000 2.501 215 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 215 D C 0.085 176.718 176.300 0.556 0.000 1.202 215 D CA 0.056 54.266 54.000 0.350 0.000 0.829 215 D CB -0.240 40.782 40.800 0.369 0.000 1.023 215 D HN 0.430 nan 8.370 nan 0.000 0.499 216 H N -0.737 118.513 119.070 0.300 0.000 3.085 216 H HA 0.044 4.600 4.556 -0.000 0.000 0.356 216 H C -0.761 174.692 175.328 0.209 0.000 1.178 216 H CA -0.573 55.605 56.048 0.217 0.000 1.214 216 H CB 1.184 30.912 29.762 -0.057 0.000 1.881 216 H HN -0.174 nan 8.280 nan 0.000 0.538 217 Y N 3.285 123.452 120.300 -0.221 0.000 2.241 217 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 217 Y C 2.443 178.402 175.900 0.098 0.000 1.166 217 Y CA 2.525 60.626 58.100 0.001 0.000 1.203 217 Y CB 0.102 38.539 38.460 -0.039 0.000 0.977 217 Y HN 0.584 nan 8.280 nan 0.000 0.529 218 S N -0.913 114.964 115.700 0.296 0.000 2.474 218 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 218 S C 1.386 176.019 174.600 0.055 0.000 0.997 218 S CA 1.017 59.316 58.200 0.164 0.000 0.949 218 S CB -0.316 63.002 63.200 0.197 0.000 0.766 218 S HN 0.503 nan 8.310 nan 0.000 0.517 219 K N 1.495 121.954 120.400 0.098 0.000 2.440 219 K HA 0.165 4.484 4.320 -0.000 0.000 0.206 219 K C 0.357 176.993 176.600 0.060 0.000 1.025 219 K CA -0.381 55.952 56.287 0.077 0.000 1.135 219 K CB 0.343 32.920 32.500 0.127 0.000 0.856 219 K HN 0.559 nan 8.250 nan 0.000 0.502 220 R N 0.429 120.912 120.500 -0.028 0.000 2.643 220 R HA 0.008 4.347 4.340 -0.000 0.000 0.270 220 R C -0.572 175.737 176.300 0.015 0.000 1.061 220 R CA -0.387 55.697 56.100 -0.028 0.000 1.107 220 R CB 0.153 30.307 30.300 -0.243 0.000 0.999 220 R HN -0.063 nan 8.270 nan 0.000 0.460 221 Y N 2.255 122.530 120.300 -0.042 0.000 2.335 221 Y HA 0.083 4.633 4.550 -0.000 0.000 0.331 221 Y C 0.597 176.458 175.900 -0.065 0.000 1.094 221 Y CA 0.320 58.401 58.100 -0.031 0.000 1.253 221 Y CB 1.261 39.724 38.460 0.005 0.000 1.203 221 Y HN 0.845 nan 8.280 nan 0.000 0.508 222 T N 1.453 115.625 114.554 -0.636 0.000 3.085 222 T HA 0.390 4.740 4.350 -0.000 0.000 0.264 222 T C 0.818 175.126 174.700 -0.653 0.000 1.019 222 T CA 0.096 61.888 62.100 -0.514 0.000 0.910 222 T CB -0.272 68.417 68.868 -0.299 0.000 1.059 222 T HN 0.735 nan 8.240 nan 0.000 0.542 223 G N 1.565 109.568 108.800 -1.328 0.000 2.508 223 G HA2 0.398 4.358 3.960 -0.000 0.000 0.278 223 G HA3 0.398 4.358 3.960 -0.000 0.000 0.278 223 G C 0.990 175.726 174.900 -0.273 0.000 1.389 223 G CA 0.242 44.897 45.100 -0.743 0.000 1.050 223 G HN 0.343 nan 8.290 nan 0.000 0.522 224 T N -2.837 111.726 114.554 0.016 0.000 3.022 224 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 224 T C 0.977 175.787 174.700 0.184 0.000 1.060 224 T CA 0.078 62.232 62.100 0.089 0.000 1.013 224 T CB -0.000 68.896 68.868 0.048 0.000 0.982 224 T HN 0.443 nan 8.240 nan 0.000 0.508 225 Q N 1.559 121.539 119.800 0.300 0.000 2.432 225 Q HA 0.173 4.513 4.340 -0.000 0.000 0.264 225 Q C -0.048 176.054 176.000 0.169 0.000 1.035 225 Q CA 0.294 56.213 55.803 0.193 0.000 0.908 225 Q CB 0.187 29.001 28.738 0.125 0.000 1.280 225 Q HN 0.336 nan 8.270 nan 0.000 0.455 226 D N 1.343 121.803 120.400 0.100 0.000 2.708 226 D HA -0.239 4.401 4.640 -0.000 0.000 0.236 226 D C -1.015 175.351 176.300 0.110 0.000 1.146 226 D CA 1.164 55.232 54.000 0.113 0.000 0.662 226 D CB -1.633 39.218 40.800 0.084 0.000 1.059 226 D HN 0.889 nan 8.370 nan 0.000 0.428 227 N N -1.213 117.544 118.700 0.096 0.000 2.735 227 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 227 N C 0.822 176.356 175.510 0.040 0.000 1.083 227 N CA 1.589 54.669 53.050 0.051 0.000 0.703 227 N CB -1.187 37.295 38.487 -0.008 0.000 1.005 227 N HN 0.912 nan 8.380 nan 0.000 0.550 228 G N -1.758 107.112 108.800 0.118 0.000 2.142 228 G HA2 0.147 4.107 3.960 -0.000 0.000 0.225 228 G HA3 0.147 4.107 3.960 -0.000 0.000 0.225 228 G C 0.746 175.785 174.900 0.231 0.000 1.015 228 G CA 0.453 45.631 45.100 0.130 0.000 0.716 228 G HN 1.545 nan 8.290 nan 0.000 0.508 229 G N -2.014 106.957 108.800 0.286 0.000 2.256 229 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.272 229 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.272 229 G C 1.654 176.622 174.900 0.113 0.000 1.076 229 G CA 1.387 46.622 45.100 0.224 0.000 0.882 229 G HN 2.150 nan 8.290 nan 0.000 0.497 230 V N -3.486 116.433 119.914 0.009 0.000 2.490 230 V HA -0.088 4.032 4.120 -0.000 0.000 0.250 230 V C 1.994 178.019 176.094 -0.115 0.000 1.061 230 V CA 2.504 64.725 62.300 -0.133 0.000 1.064 230 V CB -0.636 30.893 31.823 -0.489 0.000 0.670 230 V HN 0.510 nan 8.190 nan 0.000 0.461 231 H N -0.740 118.365 119.070 0.058 0.000 2.539 231 H HA 0.436 4.992 4.556 -0.000 0.000 0.269 231 H C 1.718 177.090 175.328 0.073 0.000 0.980 231 H CA 0.965 57.069 56.048 0.093 0.000 1.152 231 H CB 0.159 29.972 29.762 0.086 0.000 1.407 231 H HN 0.442 nan 8.280 nan 0.000 0.564 232 I N -0.424 120.235 120.570 0.148 0.000 2.900 232 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 232 I C 1.405 177.618 176.117 0.160 0.000 1.102 232 I CA 0.212 61.577 61.300 0.109 0.000 1.457 232 I CB 0.093 38.096 38.000 0.006 0.000 1.285 232 I HN 0.092 nan 8.210 nan 0.000 0.459 233 N N 1.137 119.959 118.700 0.203 0.000 2.520 233 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 233 N C 1.879 177.592 175.510 0.338 0.000 1.068 233 N CA 1.342 54.572 53.050 0.299 0.000 0.911 233 N CB -0.262 38.418 38.487 0.322 0.000 0.961 233 N HN 0.373 nan 8.380 nan 0.000 0.446 234 S N -0.667 115.170 115.700 0.228 0.000 2.447 234 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 234 S C 2.114 176.783 174.600 0.114 0.000 1.006 234 S CA 0.948 59.246 58.200 0.163 0.000 0.957 234 S CB -0.758 62.522 63.200 0.133 0.000 0.773 234 S HN 0.307 nan 8.310 nan 0.000 0.507 235 G N 2.122 111.002 108.800 0.133 0.000 2.450 235 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.220 235 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.220 235 G C 1.331 176.277 174.900 0.077 0.000 1.130 235 G CA 0.969 46.130 45.100 0.101 0.000 0.760 235 G HN 0.596 nan 8.290 nan 0.000 0.557 236 I N 0.698 121.338 120.570 0.117 0.000 2.179 236 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 236 I C 2.428 178.510 176.117 -0.058 0.000 1.088 236 I CA 0.626 61.983 61.300 0.094 0.000 1.357 236 I CB -0.139 38.008 38.000 0.245 0.000 1.051 236 I HN 0.067 nan 8.210 nan 0.000 0.409 237 I N 0.734 121.225 120.570 -0.133 0.000 2.353 237 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 237 I C 2.119 178.162 176.117 -0.124 0.000 1.119 237 I CA 1.309 62.505 61.300 -0.173 0.000 1.417 237 I CB -1.556 36.341 38.000 -0.171 0.000 1.078 237 I HN 0.282 nan 8.210 nan 0.000 0.421 238 N N 1.399 120.060 118.700 -0.064 0.000 2.120 238 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 238 N C 1.825 177.292 175.510 -0.071 0.000 1.024 238 N CA 1.145 54.168 53.050 -0.045 0.000 0.852 238 N CB -0.283 38.216 38.487 0.021 0.000 1.003 238 N HN 0.232 nan 8.380 nan 0.000 0.424 239 K N 1.250 121.595 120.400 -0.092 0.000 2.026 239 K HA 0.055 4.375 4.320 -0.000 0.000 0.208 239 K C 1.786 178.284 176.600 -0.171 0.000 1.048 239 K CA 1.418 57.619 56.287 -0.142 0.000 0.929 239 K CB -0.691 31.710 32.500 -0.165 0.000 0.713 239 K HN 0.102 nan 8.250 nan 0.000 0.439 240 A N 0.535 123.213 122.820 -0.237 0.000 1.908 240 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 240 A C 2.390 179.781 177.584 -0.321 0.000 1.181 240 A CA 2.232 54.044 52.037 -0.375 0.000 0.627 240 A CB -1.149 17.417 19.000 -0.723 0.000 0.818 240 A HN 0.450 nan 8.150 nan 0.000 0.445 241 A N -1.499 121.151 122.820 -0.282 0.000 1.902 241 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 241 A C 2.155 179.566 177.584 -0.288 0.000 1.181 241 A CA 1.683 53.524 52.037 -0.326 0.000 0.623 241 A CB -0.862 17.869 19.000 -0.448 0.000 0.818 241 A HN 0.778 nan 8.150 nan 0.000 0.443 242 Y N 0.544 120.602 120.300 -0.404 0.000 2.165 242 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 242 Y C 1.936 177.493 175.900 -0.571 0.000 1.155 242 Y CA 1.902 59.596 58.100 -0.676 0.000 1.164 242 Y CB -0.296 37.819 38.460 -0.576 0.000 0.978 242 Y HN 0.215 nan 8.280 nan 0.000 0.513 243 L N -0.378 120.618 121.223 -0.380 0.000 2.046 243 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 243 L C 2.441 179.105 176.870 -0.344 0.000 1.077 243 L CA 1.489 56.113 54.840 -0.359 0.000 0.747 243 L CB -0.572 41.374 42.059 -0.188 0.000 0.896 243 L HN 0.285 nan 8.230 nan 0.000 0.432 244 I N -0.988 119.420 120.570 -0.270 0.000 2.208 244 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 244 I C 2.814 178.803 176.117 -0.214 0.000 1.097 244 I CA 1.545 62.743 61.300 -0.171 0.000 1.363 244 I CB -0.268 37.701 38.000 -0.052 0.000 1.051 244 I HN 0.225 nan 8.210 nan 0.000 0.413 245 S N -0.191 115.316 115.700 -0.321 0.000 2.362 245 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 245 S C 1.948 176.312 174.600 -0.392 0.000 1.032 245 S CA 0.965 58.984 58.200 -0.302 0.000 0.973 245 S CB 0.069 63.121 63.200 -0.245 0.000 0.849 245 S HN 0.352 nan 8.310 nan 0.000 0.465 246 Q N 0.295 119.683 119.800 -0.687 0.000 2.391 246 Q HA 0.324 4.664 4.340 -0.000 0.000 0.211 246 Q C 1.307 177.035 176.000 -0.453 0.000 0.908 246 Q CA 0.655 56.069 55.803 -0.650 0.000 0.920 246 Q CB -0.072 27.981 28.738 -1.141 0.000 1.056 246 Q HN 0.617 nan 8.270 nan 0.000 0.523 247 G N 0.007 108.553 108.800 -0.424 0.000 2.796 247 G HA2 0.154 4.113 3.960 -0.000 0.000 0.571 247 G HA3 0.154 4.113 3.960 -0.000 0.000 0.571 247 G C 0.068 174.844 174.900 -0.206 0.000 1.370 247 G CA -0.065 44.886 45.100 -0.249 0.000 0.856 247 G HN 0.795 nan 8.290 nan 0.000 0.538 248 G N -2.845 105.892 108.800 -0.105 0.000 2.361 248 G HA2 0.604 4.564 3.960 -0.000 0.000 0.331 248 G HA3 0.604 4.564 3.960 -0.000 0.000 0.331 248 G C -0.679 174.218 174.900 -0.005 0.000 1.324 248 G CA 0.505 45.578 45.100 -0.046 0.000 0.984 248 G HN 1.875 nan 8.290 nan 0.000 0.586 249 T N 0.471 115.039 114.554 0.023 0.000 2.791 249 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 249 T C -0.950 173.809 174.700 0.098 0.000 0.999 249 T CA -0.255 61.874 62.100 0.049 0.000 0.952 249 T CB 1.251 70.132 68.868 0.022 0.000 0.938 249 T HN 0.801 nan 8.240 nan 0.000 0.444 250 H N 1.979 121.051 119.070 0.005 0.000 2.589 250 H HA 0.362 4.918 4.556 -0.000 0.000 0.335 250 H C -0.699 174.692 175.328 0.105 0.000 1.019 250 H CA -1.014 55.030 56.048 -0.006 0.000 1.213 250 H CB 0.210 30.010 29.762 0.062 0.000 1.472 250 H HN 0.662 nan 8.280 nan 0.000 0.508 251 Y N 3.062 123.215 120.300 -0.244 0.000 3.305 251 Y HA -0.259 4.291 4.550 -0.000 0.000 0.212 251 Y C 1.666 177.520 175.900 -0.077 0.000 1.248 251 Y CA 1.753 59.726 58.100 -0.212 0.000 1.359 251 Y CB -1.504 36.777 38.460 -0.298 0.000 1.407 251 Y HN 1.093 nan 8.280 nan 0.000 0.572 252 G N -2.269 106.562 108.800 0.053 0.000 2.205 252 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 252 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 252 G C -0.019 174.919 174.900 0.063 0.000 0.980 252 G CA 0.018 45.149 45.100 0.050 0.000 0.632 252 G HN 0.672 nan 8.290 nan 0.000 0.533 253 V N 1.788 121.760 119.914 0.096 0.000 2.383 253 V HA 0.605 4.725 4.120 -0.000 0.000 0.275 253 V C 0.597 176.737 176.094 0.076 0.000 1.036 253 V CA -0.147 62.207 62.300 0.091 0.000 0.889 253 V CB 1.621 33.518 31.823 0.122 0.000 0.985 253 V HN 0.311 nan 8.190 nan 0.000 0.459 254 S N 3.943 119.670 115.700 0.046 0.000 2.525 254 S HA 0.634 5.104 4.470 -0.000 0.000 0.278 254 S C -0.278 174.330 174.600 0.012 0.000 1.234 254 S CA -0.494 57.720 58.200 0.024 0.000 1.058 254 S CB 1.463 64.669 63.200 0.011 0.000 0.983 254 S HN 0.504 nan 8.310 nan 0.000 0.495 255 V N 3.638 123.547 119.914 -0.009 0.000 2.531 255 V HA 0.359 4.478 4.120 -0.000 0.000 0.301 255 V C -0.367 175.690 176.094 -0.062 0.000 1.034 255 V CA -0.856 61.424 62.300 -0.033 0.000 0.865 255 V CB 1.793 33.585 31.823 -0.052 0.000 0.995 255 V HN 0.648 nan 8.190 nan 0.000 0.424 256 V N 3.896 123.774 119.914 -0.059 0.000 2.432 256 V HA 0.500 4.620 4.120 -0.000 0.000 0.271 256 V C 1.141 177.174 176.094 -0.102 0.000 1.046 256 V CA -0.067 62.189 62.300 -0.073 0.000 0.945 256 V CB 1.221 33.011 31.823 -0.056 0.000 0.992 256 V HN 1.001 nan 8.190 nan 0.000 0.471 257 G N 4.053 112.772 108.800 -0.135 0.000 2.442 257 G HA2 0.401 4.360 3.960 -0.000 0.000 0.249 257 G HA3 0.401 4.360 3.960 -0.000 0.000 0.249 257 G C 0.612 175.432 174.900 -0.134 0.000 1.263 257 G CA -0.362 44.636 45.100 -0.170 0.000 0.846 257 G HN 0.989 nan 8.290 nan 0.000 0.555 258 I N -0.197 120.294 120.570 -0.131 0.000 4.082 258 I HA 0.532 4.702 4.170 -0.000 0.000 0.337 258 I C 0.818 176.873 176.117 -0.103 0.000 1.352 258 I CA 0.045 61.273 61.300 -0.121 0.000 1.097 258 I CB -0.263 37.652 38.000 -0.141 0.000 1.048 258 I HN 0.901 nan 8.210 nan 0.000 0.393 259 G N 2.055 110.792 108.800 -0.105 0.000 2.699 259 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 259 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 259 G C 0.169 175.043 174.900 -0.044 0.000 1.301 259 G CA -0.255 44.799 45.100 -0.077 0.000 0.816 259 G HN 0.343 nan 8.290 nan 0.000 0.595 260 R N 0.135 120.613 120.500 -0.037 0.000 2.081 260 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 260 R C 1.981 178.290 176.300 0.016 0.000 1.131 260 R CA 1.838 57.924 56.100 -0.024 0.000 0.960 260 R CB -0.246 29.954 30.300 -0.167 0.000 0.856 260 R HN 0.621 nan 8.270 nan 0.000 0.436 261 D N 0.961 121.374 120.400 0.022 0.000 2.104 261 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 261 D C 1.704 178.077 176.300 0.123 0.000 0.994 261 D CA 1.378 55.417 54.000 0.065 0.000 0.830 261 D CB -0.104 40.721 40.800 0.042 0.000 0.959 261 D HN 0.225 nan 8.370 nan 0.000 0.452 262 K N 0.004 120.467 120.400 0.105 0.000 2.155 262 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 262 K C 2.082 178.811 176.600 0.214 0.000 1.052 262 K CA 0.150 56.539 56.287 0.170 0.000 0.948 262 K CB -0.090 32.422 32.500 0.020 0.000 0.728 262 K HN 0.038 nan 8.250 nan 0.000 0.448 263 L N 0.962 122.272 121.223 0.145 0.000 2.017 263 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 263 L C 2.134 179.154 176.870 0.250 0.000 1.073 263 L CA 2.099 57.041 54.840 0.169 0.000 0.745 263 L CB -0.962 41.117 42.059 0.034 0.000 0.894 263 L HN 0.157 nan 8.230 nan 0.000 0.432 264 G N -0.753 108.177 108.800 0.216 0.000 2.418 264 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 264 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 264 G C 1.662 176.923 174.900 0.601 0.000 1.158 264 G CA 0.612 45.936 45.100 0.375 0.000 0.771 264 G HN 0.264 nan 8.290 nan 0.000 0.545 265 K N 0.226 120.913 120.400 0.477 0.000 2.026 265 K HA 0.028 4.348 4.320 -0.000 0.000 0.208 265 K C 2.514 179.363 176.600 0.415 0.000 1.048 265 K CA 0.793 57.348 56.287 0.446 0.000 0.929 265 K CB -0.449 32.250 32.500 0.332 0.000 0.713 265 K HN 0.389 nan 8.250 nan 0.000 0.439 266 I N -0.083 120.730 120.570 0.404 0.000 2.179 266 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 266 I C 2.183 178.476 176.117 0.294 0.000 1.088 266 I CA 1.249 62.747 61.300 0.330 0.000 1.357 266 I CB -0.286 37.913 38.000 0.332 0.000 1.051 266 I HN -0.034 nan 8.210 nan 0.000 0.409 267 F N -0.293 119.822 119.950 0.275 0.000 2.186 267 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 267 F C 2.458 178.481 175.800 0.371 0.000 1.090 267 F CA 1.493 59.675 58.000 0.303 0.000 1.307 267 F CB -0.807 38.337 39.000 0.240 0.000 1.019 267 F HN 0.039 nan 8.300 nan 0.000 0.489 268 Y N 0.760 121.342 120.300 0.470 0.000 2.181 268 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 268 Y C 2.719 178.649 175.900 0.050 0.000 1.146 268 Y CA 1.803 59.971 58.100 0.113 0.000 1.164 268 Y CB -0.407 37.889 38.460 -0.274 0.000 0.982 268 Y HN -0.076 nan 8.280 nan 0.000 0.515 269 R N 0.126 120.723 120.500 0.162 0.000 2.081 269 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 269 R C 2.375 178.671 176.300 -0.007 0.000 1.131 269 R CA 1.326 57.456 56.100 0.049 0.000 0.960 269 R CB -0.562 29.826 30.300 0.147 0.000 0.856 269 R HN 0.427 nan 8.270 nan 0.000 0.436 270 A N 1.095 123.952 122.820 0.060 0.000 1.877 270 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 270 A C 2.046 179.625 177.584 -0.007 0.000 1.186 270 A CA 1.371 53.452 52.037 0.074 0.000 0.620 270 A CB -0.665 18.280 19.000 -0.091 0.000 0.822 270 A HN 0.399 nan 8.150 nan 0.000 0.443 271 L N 0.390 121.581 121.223 -0.054 0.000 2.017 271 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 271 L C 2.637 179.388 176.870 -0.198 0.000 1.073 271 L CA 3.018 57.802 54.840 -0.092 0.000 0.745 271 L CB -0.785 41.221 42.059 -0.088 0.000 0.894 271 L HN 0.547 nan 8.230 nan 0.000 0.432 272 T N -4.699 109.642 114.554 -0.356 0.000 3.067 272 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 272 T C 1.647 176.168 174.700 -0.297 0.000 1.105 272 T CA 0.531 62.410 62.100 -0.368 0.000 1.104 272 T CB 0.023 68.542 68.868 -0.581 0.000 0.925 272 T HN 0.383 nan 8.240 nan 0.000 0.498 273 Q N -0.839 118.757 119.800 -0.341 0.000 2.471 273 Q HA 0.246 4.585 4.340 -0.000 0.000 0.241 273 Q C 1.040 176.657 176.000 -0.638 0.000 0.886 273 Q CA 0.661 56.144 55.803 -0.534 0.000 0.953 273 Q CB 0.339 28.617 28.738 -0.767 0.000 1.108 273 Q HN 0.639 nan 8.270 nan 0.000 0.575 274 Y N 0.002 120.252 120.300 -0.083 0.000 2.581 274 Y HA 0.264 4.814 4.550 -0.000 0.000 0.271 274 Y C 0.990 176.853 175.900 -0.062 0.000 1.100 274 Y CA -0.262 57.795 58.100 -0.071 0.000 1.281 274 Y CB 0.567 38.978 38.460 -0.081 0.000 1.237 274 Y HN -0.117 nan 8.280 nan 0.000 0.514 275 L N 1.480 122.740 121.223 0.061 0.000 2.439 275 L HA 0.271 4.611 4.340 -0.000 0.000 0.269 275 L C 0.666 177.547 176.870 0.018 0.000 1.179 275 L CA -0.065 54.798 54.840 0.038 0.000 0.828 275 L CB 0.667 42.745 42.059 0.032 0.000 1.106 275 L HN 0.167 nan 8.230 nan 0.000 0.467 276 T N -1.487 113.083 114.554 0.028 0.000 2.888 276 T HA 0.425 4.775 4.350 -0.000 0.000 0.288 276 T C -2.235 172.484 174.700 0.032 0.000 1.063 276 T CA -1.883 60.229 62.100 0.020 0.000 1.010 276 T CB 1.883 70.763 68.868 0.019 0.000 1.214 276 T HN 0.216 nan 8.240 nan 0.000 0.533 277 P HA -0.038 nan 4.420 nan 0.000 0.218 277 P C 1.288 178.618 177.300 0.049 0.000 1.148 277 P CA 1.375 64.499 63.100 0.039 0.000 0.822 277 P CB -0.147 31.569 31.700 0.027 0.000 0.784 278 T N -5.724 108.853 114.554 0.040 0.000 3.145 278 T HA 0.213 4.563 4.350 -0.000 0.000 0.255 278 T C 0.651 175.379 174.700 0.047 0.000 1.039 278 T CA -0.334 61.790 62.100 0.040 0.000 0.928 278 T CB -0.695 68.189 68.868 0.026 0.000 1.029 278 T HN -0.172 nan 8.240 nan 0.000 0.554 279 S N 3.953 119.687 115.700 0.057 0.000 2.563 279 S HA 0.228 4.698 4.470 -0.000 0.000 0.294 279 S C 0.590 175.251 174.600 0.101 0.000 1.279 279 S CA -0.478 57.761 58.200 0.065 0.000 1.069 279 S CB 0.008 63.248 63.200 0.067 0.000 0.828 279 S HN 0.870 nan 8.310 nan 0.000 0.497 280 N N 1.233 119.991 118.700 0.098 0.000 2.563 280 N HA 0.416 5.156 4.740 -0.000 0.000 0.288 280 N C 0.428 176.104 175.510 0.277 0.000 1.246 280 N CA -0.918 52.221 53.050 0.147 0.000 0.946 280 N CB -0.168 38.352 38.487 0.055 0.000 1.213 280 N HN 0.256 nan 8.380 nan 0.000 0.578 281 F N -0.476 119.496 119.950 0.036 0.000 2.091 281 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 281 F C 2.715 178.452 175.800 -0.105 0.000 1.103 281 F CA 1.282 59.290 58.000 0.014 0.000 1.228 281 F CB -1.259 37.760 39.000 0.031 0.000 0.984 281 F HN 0.615 nan 8.300 nan 0.000 0.477 282 S N -0.673 115.061 115.700 0.058 0.000 2.382 282 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 282 S C 1.967 176.496 174.600 -0.118 0.000 1.027 282 S CA 1.404 59.553 58.200 -0.084 0.000 0.991 282 S CB -0.214 62.937 63.200 -0.082 0.000 0.823 282 S HN 0.502 nan 8.310 nan 0.000 0.469 283 Q N -0.136 119.630 119.800 -0.056 0.000 2.172 283 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 283 Q C 2.131 178.059 176.000 -0.120 0.000 0.964 283 Q CA 1.192 56.950 55.803 -0.074 0.000 0.855 283 Q CB -0.228 28.497 28.738 -0.021 0.000 0.918 283 Q HN 0.502 nan 8.270 nan 0.000 0.444 284 L N 0.917 122.079 121.223 -0.102 0.000 2.056 284 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 284 L C 2.293 178.911 176.870 -0.420 0.000 1.078 284 L CA 1.756 56.501 54.840 -0.158 0.000 0.749 284 L CB -0.397 41.640 42.059 -0.036 0.000 0.901 284 L HN 0.048 nan 8.230 nan 0.000 0.433 285 R N -0.328 119.787 120.500 -0.641 0.000 2.083 285 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 285 R C 2.119 178.063 176.300 -0.594 0.000 1.137 285 R CA 1.539 56.981 56.100 -1.097 0.000 0.951 285 R CB -0.457 29.274 30.300 -0.947 0.000 0.851 285 R HN 0.500 nan 8.270 nan 0.000 0.434 286 A N 0.642 123.233 122.820 -0.382 0.000 1.933 286 A HA -0.062 4.257 4.320 -0.000 0.000 0.218 286 A C 2.337 179.731 177.584 -0.318 0.000 1.175 286 A CA 1.587 53.451 52.037 -0.288 0.000 0.628 286 A CB -0.639 18.234 19.000 -0.211 0.000 0.814 286 A HN 0.565 nan 8.150 nan 0.000 0.444 287 A N -0.187 122.454 122.820 -0.298 0.000 1.898 287 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 287 A C 2.486 179.900 177.584 -0.283 0.000 1.181 287 A CA 1.896 53.763 52.037 -0.284 0.000 0.620 287 A CB -0.931 18.003 19.000 -0.111 0.000 0.819 287 A HN 0.986 nan 8.150 nan 0.000 0.442 288 A N -0.567 122.066 122.820 -0.311 0.000 1.898 288 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 288 A C 2.211 179.702 177.584 -0.155 0.000 1.181 288 A CA 1.689 53.567 52.037 -0.265 0.000 0.620 288 A CB -0.862 17.964 19.000 -0.291 0.000 0.819 288 A HN 0.360 nan 8.150 nan 0.000 0.442 289 V N -0.130 119.666 119.914 -0.195 0.000 2.343 289 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 289 V C 2.746 178.758 176.094 -0.137 0.000 1.051 289 V CA 2.337 64.561 62.300 -0.126 0.000 1.036 289 V CB -0.728 31.007 31.823 -0.146 0.000 0.654 289 V HN 0.688 nan 8.190 nan 0.000 0.451 290 Q N 0.535 120.182 119.800 -0.255 0.000 2.084 290 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 290 Q C 2.336 178.215 176.000 -0.201 0.000 0.978 290 Q CA 2.350 57.954 55.803 -0.331 0.000 0.844 290 Q CB -0.489 27.821 28.738 -0.714 0.000 0.898 290 Q HN 0.623 nan 8.270 nan 0.000 0.426 291 S N 0.107 115.731 115.700 -0.126 0.000 2.368 291 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 291 S C 1.937 176.576 174.600 0.066 0.000 1.030 291 S CA 1.001 59.246 58.200 0.074 0.000 0.999 291 S CB -0.603 62.669 63.200 0.119 0.000 0.844 291 S HN 0.592 nan 8.310 nan 0.000 0.459 292 A N 1.254 124.126 122.820 0.086 0.000 1.969 292 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 292 A C 2.286 179.965 177.584 0.158 0.000 1.169 292 A CA 1.871 54.034 52.037 0.210 0.000 0.635 292 A CB -1.138 17.988 19.000 0.210 0.000 0.810 292 A HN 0.470 nan 8.150 nan 0.000 0.445 293 T N 0.283 114.870 114.554 0.056 0.000 2.737 293 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 293 T C 1.512 176.215 174.700 0.006 0.000 1.038 293 T CA 1.455 63.573 62.100 0.030 0.000 1.144 293 T CB -0.404 68.455 68.868 -0.016 0.000 0.866 293 T HN 0.467 nan 8.240 nan 0.000 0.434 294 D N 1.333 121.730 120.400 -0.005 0.000 2.104 294 D HA -0.048 4.592 4.640 -0.000 0.000 0.194 294 D C 2.087 178.334 176.300 -0.089 0.000 0.994 294 D CA 0.965 54.959 54.000 -0.011 0.000 0.830 294 D CB -0.378 40.449 40.800 0.045 0.000 0.959 294 D HN 0.326 nan 8.370 nan 0.000 0.452 295 L N -1.253 119.854 121.223 -0.194 0.000 2.179 295 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 295 L C 1.327 177.770 176.870 -0.712 0.000 1.096 295 L CA 0.856 55.382 54.840 -0.524 0.000 0.779 295 L CB -0.087 41.477 42.059 -0.825 0.000 0.922 295 L HN 0.077 nan 8.230 nan 0.000 0.443 296 Y N -0.863 119.458 120.300 0.035 0.000 2.563 296 Y HA 0.496 5.045 4.550 -0.000 0.000 0.250 296 Y C 0.979 176.889 175.900 0.017 0.000 1.126 296 Y CA -0.195 57.921 58.100 0.026 0.000 1.231 296 Y CB 0.566 39.043 38.460 0.028 0.000 1.288 296 Y HN 0.054 nan 8.280 nan 0.000 0.537 297 G N 0.578 109.442 108.800 0.107 0.000 2.712 297 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 297 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 297 G C 0.649 175.590 174.900 0.069 0.000 1.181 297 G CA -0.180 44.962 45.100 0.071 0.000 0.762 297 G HN 0.407 nan 8.290 nan 0.000 0.641 298 S N -0.869 114.853 115.700 0.037 0.000 2.447 298 S HA -0.053 4.417 4.470 -0.000 0.000 0.233 298 S C 2.022 176.638 174.600 0.026 0.000 1.006 298 S CA 2.193 60.408 58.200 0.025 0.000 0.957 298 S CB -0.215 62.989 63.200 0.007 0.000 0.773 298 S HN 2.117 nan 8.310 nan 0.000 0.507 299 T N 0.323 114.895 114.554 0.030 0.000 3.105 299 T HA 0.297 4.647 4.350 -0.000 0.000 0.253 299 T C 0.676 175.393 174.700 0.029 0.000 1.047 299 T CA -0.005 62.109 62.100 0.024 0.000 0.944 299 T CB -0.358 68.521 68.868 0.018 0.000 1.016 299 T HN 0.497 nan 8.240 nan 0.000 0.544 300 S N 0.881 116.609 115.700 0.047 0.000 2.593 300 S HA 0.189 4.659 4.470 -0.000 0.000 0.269 300 S C 1.273 175.879 174.600 0.011 0.000 1.334 300 S CA -0.528 57.698 58.200 0.044 0.000 1.015 300 S CB 1.449 64.711 63.200 0.104 0.000 0.912 300 S HN 0.234 nan 8.310 nan 0.000 0.541 301 Q N 0.895 120.682 119.800 -0.022 0.000 2.119 301 Q HA -0.111 4.228 4.340 -0.000 0.000 0.201 301 Q C 1.596 177.565 176.000 -0.053 0.000 0.972 301 Q CA 2.026 57.806 55.803 -0.039 0.000 0.847 301 Q CB -0.576 28.127 28.738 -0.058 0.000 0.903 301 Q HN 0.869 nan 8.270 nan 0.000 0.433 302 E N -0.655 119.486 120.200 -0.100 0.000 2.058 302 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 302 E C 1.956 178.561 176.600 0.008 0.000 0.997 302 E CA 1.607 57.937 56.400 -0.116 0.000 0.801 302 E CB -0.336 29.165 29.700 -0.332 0.000 0.746 302 E HN 0.213 nan 8.360 nan 0.000 0.450 303 V N 0.773 120.716 119.914 0.047 0.000 2.427 303 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 303 V C 2.173 178.291 176.094 0.039 0.000 1.051 303 V CA 1.721 64.056 62.300 0.057 0.000 1.048 303 V CB -0.805 31.049 31.823 0.053 0.000 0.666 303 V HN 0.365 nan 8.190 nan 0.000 0.456 304 A N -0.304 122.529 122.820 0.022 0.000 1.902 304 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 304 A C 2.482 180.080 177.584 0.023 0.000 1.181 304 A CA 2.266 54.314 52.037 0.018 0.000 0.623 304 A CB -0.695 18.308 19.000 0.005 0.000 0.818 304 A HN 0.510 nan 8.150 nan 0.000 0.443 305 S N -0.494 115.212 115.700 0.010 0.000 2.402 305 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 305 S C 1.842 176.469 174.600 0.045 0.000 1.021 305 S CA 1.296 59.499 58.200 0.005 0.000 0.974 305 S CB -0.367 62.814 63.200 -0.031 0.000 0.800 305 S HN 0.336 nan 8.310 nan 0.000 0.484 306 V N 1.854 121.823 119.914 0.091 0.000 2.358 306 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 306 V C 2.274 178.529 176.094 0.269 0.000 1.047 306 V CA 1.595 64.014 62.300 0.198 0.000 1.035 306 V CB -0.480 31.461 31.823 0.198 0.000 0.658 306 V HN 0.416 nan 8.190 nan 0.000 0.452 307 K N -0.668 119.825 120.400 0.154 0.000 2.026 307 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 307 K C 2.369 179.050 176.600 0.135 0.000 1.048 307 K CA 1.266 57.632 56.287 0.133 0.000 0.929 307 K CB -0.233 32.304 32.500 0.061 0.000 0.713 307 K HN 0.347 nan 8.250 nan 0.000 0.439 308 Q N 0.171 120.024 119.800 0.088 0.000 2.084 308 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 308 Q C 2.190 178.230 176.000 0.067 0.000 0.978 308 Q CA 1.636 57.480 55.803 0.068 0.000 0.844 308 Q CB -0.279 28.481 28.738 0.037 0.000 0.898 308 Q HN 0.333 nan 8.270 nan 0.000 0.426 309 A N -0.087 122.755 122.820 0.036 0.000 1.877 309 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 309 A C 1.903 179.422 177.584 -0.107 0.000 1.186 309 A CA 1.220 53.217 52.037 -0.067 0.000 0.620 309 A CB -0.810 18.091 19.000 -0.165 0.000 0.822 309 A HN 0.289 nan 8.150 nan 0.000 0.443 310 F N 0.393 120.356 119.950 0.021 0.000 2.259 310 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 310 F C 2.077 177.878 175.800 0.003 0.000 1.088 310 F CA 1.429 59.429 58.000 -0.000 0.000 1.358 310 F CB -0.220 38.765 39.000 -0.026 0.000 1.040 310 F HN 0.185 nan 8.300 nan 0.000 0.505 311 D N 0.175 120.682 120.400 0.178 0.000 2.117 311 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 311 D C 2.382 178.765 176.300 0.138 0.000 0.987 311 D CA 1.434 55.508 54.000 0.125 0.000 0.829 311 D CB -0.619 40.242 40.800 0.102 0.000 0.961 311 D HN 0.211 nan 8.370 nan 0.000 0.460 312 A N 0.594 123.504 122.820 0.150 0.000 1.940 312 A HA -0.155 4.164 4.320 -0.000 0.000 0.219 312 A C 2.188 179.985 177.584 0.355 0.000 1.176 312 A CA 1.936 54.120 52.037 0.245 0.000 0.631 312 A CB -0.552 18.588 19.000 0.232 0.000 0.814 312 A HN 0.263 nan 8.150 nan 0.000 0.446 313 V N -3.845 116.179 119.914 0.183 0.000 3.514 313 V HA 0.542 4.662 4.120 -0.000 0.000 0.301 313 V C 1.208 177.101 176.094 -0.335 0.000 1.346 313 V CA 0.501 62.847 62.300 0.078 0.000 1.156 313 V CB -0.945 30.904 31.823 0.043 0.000 1.029 313 V HN 1.513 nan 8.190 nan 0.000 0.428 314 G N 0.331 108.988 108.800 -0.239 0.000 2.160 314 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 314 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 314 G C 0.010 174.833 174.900 -0.128 0.000 1.008 314 G CA 0.211 45.162 45.100 -0.248 0.000 0.724 314 G HN 0.947 nan 8.290 nan 0.000 0.514 315 V N 1.359 121.242 119.914 -0.052 0.000 2.318 315 V HA 0.503 4.623 4.120 -0.000 0.000 0.271 315 V C 0.332 176.397 176.094 -0.049 0.000 1.030 315 V CA -0.699 61.540 62.300 -0.102 0.000 0.844 315 V CB 1.343 33.237 31.823 0.118 0.000 1.015 315 V HN 0.226 nan 8.190 nan 0.000 0.460 316 K N 0.000 120.326 120.400 -0.123 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 316 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543