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 1zoy_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.308 177.300 0.014 0.000 1.155 9 P CA 0.000 63.108 63.100 0.014 0.000 0.800 9 P CB 0.000 31.708 31.700 0.014 0.000 0.726 10 R N 1.966 122.477 120.500 0.018 0.000 2.576 10 R HA 0.477 4.817 4.340 -0.000 0.000 0.283 10 R C -0.356 175.957 176.300 0.022 0.000 1.493 10 R CA -0.392 55.717 56.100 0.016 0.000 1.170 10 R CB 0.960 31.270 30.300 0.015 0.000 1.189 10 R HN 0.404 nan 8.270 nan 0.000 0.542 11 I N 2.294 122.874 120.570 0.017 0.000 2.441 11 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 11 I C 0.283 176.399 176.117 -0.002 0.000 1.049 11 I CA -0.332 60.983 61.300 0.024 0.000 1.381 11 I CB 0.789 38.802 38.000 0.021 0.000 1.409 11 I HN 0.157 nan 8.210 nan 0.000 0.523 12 K N 6.651 127.052 120.400 0.003 0.000 2.270 12 K HA 0.427 4.747 4.320 -0.000 0.000 0.255 12 K C -0.967 175.527 176.600 -0.176 0.000 0.936 12 K CA -0.643 55.573 56.287 -0.118 0.000 0.809 12 K CB 1.321 33.744 32.500 -0.130 0.000 1.131 12 K HN 0.357 nan 8.250 nan 0.000 0.427 13 K N 3.197 123.425 120.400 -0.285 0.000 2.143 13 K HA 0.373 4.693 4.320 -0.000 0.000 0.272 13 K C -0.986 175.348 176.600 -0.443 0.000 1.001 13 K CA -0.492 55.670 56.287 -0.208 0.000 0.915 13 K CB 0.699 33.128 32.500 -0.118 0.000 1.047 13 K HN 0.458 nan 8.250 nan 0.000 0.458 14 F N 1.218 121.207 119.950 0.064 0.000 2.499 14 F HA 0.328 4.855 4.527 -0.000 0.000 0.333 14 F C -0.029 175.816 175.800 0.076 0.000 1.138 14 F CA -0.800 57.246 58.000 0.078 0.000 0.945 14 F CB 1.857 40.922 39.000 0.109 0.000 1.181 14 F HN 0.450 nan 8.300 nan 0.000 0.435 15 A N 5.867 128.791 122.820 0.174 0.000 2.260 15 A HA 0.828 5.148 4.320 -0.000 0.000 0.308 15 A C -0.626 176.995 177.584 0.062 0.000 1.254 15 A CA -0.390 51.691 52.037 0.073 0.000 0.874 15 A CB 0.219 19.236 19.000 0.028 0.000 1.153 15 A HN 0.744 nan 8.150 nan 0.000 0.527 16 I N 2.222 122.818 120.570 0.044 0.000 2.498 16 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 16 I C -0.602 175.478 176.117 -0.063 0.000 1.032 16 I CA -0.785 60.525 61.300 0.016 0.000 1.073 16 I CB 1.836 39.942 38.000 0.177 0.000 1.251 16 I HN 0.779 nan 8.210 nan 0.000 0.426 17 Y N 6.972 127.088 120.300 -0.306 0.000 2.578 17 Y HA 0.276 4.826 4.550 -0.000 0.000 0.339 17 Y C -0.243 175.571 175.900 -0.143 0.000 1.231 17 Y CA 0.447 58.382 58.100 -0.274 0.000 1.461 17 Y CB 0.414 38.703 38.460 -0.285 0.000 1.323 17 Y HN 0.444 nan 8.280 nan 0.000 0.590 18 R N 3.996 124.132 120.500 -0.606 0.000 2.707 18 R HA 0.311 4.651 4.340 -0.000 0.000 0.272 18 R C -2.332 173.733 176.300 -0.391 0.000 1.011 18 R CA -1.063 54.807 56.100 -0.382 0.000 0.893 18 R CB 1.630 31.669 30.300 -0.435 0.000 1.233 18 R HN 0.911 nan 8.270 nan 0.000 0.464 19 W N 2.371 123.531 121.300 -0.234 0.000 3.933 19 W HA 0.183 4.843 4.660 -0.000 0.000 0.305 19 W C -1.728 174.797 176.519 0.011 0.000 1.167 19 W CA -0.425 56.856 57.345 -0.106 0.000 1.329 19 W CB 0.914 30.349 29.460 -0.041 0.000 1.147 19 W HN 0.419 nan 8.180 nan 0.000 0.427 20 D N 7.249 127.196 120.400 -0.755 0.000 2.317 20 D HA 0.379 5.019 4.640 -0.000 0.000 0.234 20 D C -1.624 173.961 176.300 -1.192 0.000 1.112 20 D CA -2.108 51.456 54.000 -0.727 0.000 0.840 20 D CB 2.475 43.076 40.800 -0.333 0.000 1.078 20 D HN 0.092 nan 8.370 nan 0.000 0.486 21 P HA 0.001 nan 4.420 nan 0.000 0.221 21 P C -0.284 176.789 177.300 -0.379 0.000 1.150 21 P CA 0.846 63.403 63.100 -0.905 0.000 0.800 21 P CB 0.354 31.775 31.700 -0.465 0.000 0.787 22 D N -0.910 119.311 120.400 -0.299 0.000 2.561 22 D HA 0.088 4.728 4.640 -0.000 0.000 0.232 22 D C 0.344 176.562 176.300 -0.137 0.000 1.198 22 D CA 0.160 54.064 54.000 -0.160 0.000 0.826 22 D CB -0.242 40.490 40.800 -0.114 0.000 0.992 22 D HN 0.050 nan 8.370 nan 0.000 0.490 23 K N 1.196 121.496 120.400 -0.168 0.000 2.701 23 K HA 0.159 4.479 4.320 -0.000 0.000 0.212 23 K C -0.735 175.830 176.600 -0.058 0.000 1.035 23 K CA -0.438 55.786 56.287 -0.105 0.000 1.048 23 K CB 0.529 32.959 32.500 -0.117 0.000 1.234 23 K HN -0.094 nan 8.250 nan 0.000 0.540 24 T N 1.597 116.137 114.554 -0.025 0.000 2.781 24 T HA -0.067 4.282 4.350 -0.000 0.000 0.270 24 T C 1.235 175.955 174.700 0.034 0.000 1.022 24 T CA 1.690 63.798 62.100 0.012 0.000 1.144 24 T CB 0.242 69.116 68.868 0.010 0.000 1.039 24 T HN 0.917 nan 8.240 nan 0.000 0.494 25 G N 2.584 111.427 108.800 0.072 0.000 2.186 25 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.266 25 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.266 25 G C 0.033 175.004 174.900 0.117 0.000 0.982 25 G CA 0.338 45.491 45.100 0.088 0.000 0.670 25 G HN 0.910 nan 8.290 nan 0.000 0.533 26 D N 1.082 121.565 120.400 0.138 0.000 2.399 26 D HA 0.469 5.109 4.640 -0.000 0.000 0.241 26 D C 0.773 177.299 176.300 0.376 0.000 1.133 26 D CA 0.275 54.385 54.000 0.182 0.000 0.890 26 D CB 0.421 41.258 40.800 0.062 0.000 1.201 26 D HN 0.650 nan 8.370 nan 0.000 0.432 27 K N 1.744 122.348 120.400 0.340 0.000 2.422 27 K HA 0.594 4.914 4.320 -0.000 0.000 0.251 27 K C -2.778 174.016 176.600 0.324 0.000 0.933 27 K CA -2.085 54.378 56.287 0.292 0.000 0.798 27 K CB 1.584 34.168 32.500 0.139 0.000 1.238 27 K HN 0.037 nan 8.250 nan 0.000 0.428 28 P HA -0.129 nan 4.420 nan 0.000 0.261 28 P C -1.097 176.155 177.300 -0.081 0.000 1.165 28 P CA 0.758 63.772 63.100 -0.145 0.000 0.759 28 P CB 0.133 31.724 31.700 -0.182 0.000 0.772 29 H N 1.358 120.259 119.070 -0.282 0.000 3.042 29 H HA 0.427 4.983 4.556 -0.000 0.000 0.346 29 H C -1.217 173.989 175.328 -0.203 0.000 1.294 29 H CA -1.090 54.856 56.048 -0.169 0.000 1.141 29 H CB 0.569 30.279 29.762 -0.086 0.000 1.872 29 H HN 0.104 nan 8.280 nan 0.000 0.541 30 M N 1.910 121.480 119.600 -0.049 0.000 2.233 30 M HA 0.284 4.764 4.480 -0.000 0.000 0.355 30 M C -0.068 176.216 176.300 -0.027 0.000 1.191 30 M CA -0.143 55.100 55.300 -0.095 0.000 1.101 30 M CB 1.273 33.845 32.600 -0.048 0.000 1.592 30 M HN 0.695 nan 8.290 nan 0.000 0.461 31 Q N 1.385 121.124 119.800 -0.102 0.000 2.330 31 Q HA 0.457 4.797 4.340 -0.000 0.000 0.269 31 Q C -1.163 174.622 176.000 -0.358 0.000 1.022 31 Q CA -0.332 55.348 55.803 -0.205 0.000 0.796 31 Q CB 1.677 30.271 28.738 -0.241 0.000 1.271 31 Q HN 0.713 nan 8.270 nan 0.000 0.450 32 T N 3.332 117.680 114.554 -0.343 0.000 2.882 32 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 32 T C -1.095 173.369 174.700 -0.393 0.000 0.992 32 T CA -0.072 61.886 62.100 -0.237 0.000 1.076 32 T CB 0.366 69.176 68.868 -0.097 0.000 0.961 32 T HN 0.373 nan 8.240 nan 0.000 0.490 33 Y N 0.484 120.847 120.300 0.106 0.000 2.545 33 Y HA 0.463 5.013 4.550 -0.000 0.000 0.348 33 Y C 0.311 176.306 175.900 0.157 0.000 1.002 33 Y CA -1.305 56.863 58.100 0.113 0.000 1.039 33 Y CB 1.799 40.321 38.460 0.102 0.000 1.271 33 Y HN 0.620 nan 8.280 nan 0.000 0.467 34 E N 2.746 123.116 120.200 0.284 0.000 2.212 34 E HA 0.733 5.083 4.350 -0.000 0.000 0.268 34 E C -1.490 175.235 176.600 0.207 0.000 0.902 34 E CA -0.875 55.648 56.400 0.204 0.000 0.779 34 E CB 2.618 32.384 29.700 0.111 0.000 1.172 34 E HN 0.320 nan 8.360 nan 0.000 0.409 35 I N 1.888 122.584 120.570 0.209 0.000 2.607 35 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 35 I C -0.925 175.267 176.117 0.125 0.000 1.129 35 I CA -0.749 60.655 61.300 0.172 0.000 1.042 35 I CB 2.003 40.141 38.000 0.230 0.000 1.242 35 I HN 0.721 nan 8.210 nan 0.000 0.421 36 D N 6.728 127.178 120.400 0.082 0.000 2.359 36 D HA 0.152 4.792 4.640 -0.000 0.000 0.250 36 D C 1.255 177.592 176.300 0.062 0.000 1.264 36 D CA -0.112 53.924 54.000 0.060 0.000 0.911 36 D CB 0.789 41.614 40.800 0.042 0.000 1.056 36 D HN 0.449 nan 8.370 nan 0.000 0.499 37 L N 3.301 124.565 121.223 0.068 0.000 2.450 37 L HA -0.210 4.130 4.340 -0.000 0.000 0.225 37 L C 1.473 178.369 176.870 0.043 0.000 1.145 37 L CA 0.661 55.541 54.840 0.066 0.000 0.801 37 L CB -0.334 41.762 42.059 0.062 0.000 0.924 37 L HN 0.321 nan 8.230 nan 0.000 0.447 38 N N 0.029 118.750 118.700 0.034 0.000 2.416 38 N HA -0.063 4.677 4.740 -0.000 0.000 0.177 38 N C 0.638 176.162 175.510 0.022 0.000 1.036 38 N CA 0.547 53.612 53.050 0.025 0.000 0.901 38 N CB 0.125 38.624 38.487 0.020 0.000 0.976 38 N HN 0.362 nan 8.380 nan 0.000 0.444 39 N N -0.418 118.297 118.700 0.025 0.000 2.451 39 N HA 0.212 4.952 4.740 -0.000 0.000 0.264 39 N C -1.248 174.273 175.510 0.018 0.000 1.167 39 N CA -0.279 52.783 53.050 0.020 0.000 0.898 39 N CB 0.530 39.029 38.487 0.020 0.000 1.176 39 N HN 0.085 nan 8.380 nan 0.000 0.507 40 C N -1.172 118.141 119.300 0.020 0.000 3.332 40 C HA 0.675 5.135 4.460 -0.000 0.000 0.329 40 C C 0.489 175.487 174.990 0.014 0.000 1.434 40 C CA -0.494 58.533 59.018 0.015 0.000 1.314 40 C CB 0.762 28.518 27.740 0.026 0.000 1.664 40 C HN 0.419 nan 8.230 nan 0.000 0.457 41 G N 1.639 110.442 108.800 0.005 0.000 2.588 41 G HA2 0.503 4.463 3.960 -0.000 0.000 0.281 41 G HA3 0.503 4.463 3.960 -0.000 0.000 0.281 41 G C -2.066 172.844 174.900 0.017 0.000 1.236 41 G CA -0.475 44.629 45.100 0.007 0.000 0.969 41 G HN 0.601 nan 8.290 nan 0.000 0.504 42 P HA 0.106 nan 4.420 nan 0.000 0.230 42 P C 0.435 177.751 177.300 0.027 0.000 1.168 42 P CA 0.587 63.701 63.100 0.025 0.000 0.793 42 P CB 0.280 31.991 31.700 0.018 0.000 0.851 43 M N -1.133 118.475 119.600 0.013 0.000 2.444 43 M HA 0.128 4.608 4.480 -0.000 0.000 0.319 43 M C 1.480 177.773 176.300 -0.011 0.000 1.183 43 M CA -0.873 54.431 55.300 0.007 0.000 1.032 43 M CB 0.770 33.368 32.600 -0.003 0.000 1.569 43 M HN -0.340 nan 8.290 nan 0.000 0.468 44 V N 1.697 121.605 119.914 -0.011 0.000 2.469 44 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 44 V C 2.092 178.085 176.094 -0.169 0.000 1.064 44 V CA 1.436 63.701 62.300 -0.059 0.000 1.066 44 V CB -0.795 31.017 31.823 -0.019 0.000 0.667 44 V HN 0.771 nan 8.190 nan 0.000 0.461 45 L N 0.238 121.390 121.223 -0.119 0.000 2.141 45 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 45 L C 2.089 178.884 176.870 -0.125 0.000 1.094 45 L CA 1.893 56.652 54.840 -0.135 0.000 0.763 45 L CB -0.836 41.200 42.059 -0.039 0.000 0.908 45 L HN 0.309 nan 8.230 nan 0.000 0.437 46 D N 0.096 120.442 120.400 -0.090 0.000 2.123 46 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 46 D C 2.150 178.371 176.300 -0.132 0.000 0.992 46 D CA 1.573 55.529 54.000 -0.072 0.000 0.833 46 D CB -0.109 40.666 40.800 -0.041 0.000 0.954 46 D HN 0.518 nan 8.370 nan 0.000 0.455 47 A N 0.967 123.654 122.820 -0.221 0.000 1.877 47 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 47 A C 2.461 179.784 177.584 -0.435 0.000 1.186 47 A CA 0.931 52.743 52.037 -0.375 0.000 0.620 47 A CB -0.852 17.720 19.000 -0.713 0.000 0.822 47 A HN 0.166 nan 8.150 nan 0.000 0.443 48 L N -0.227 120.705 121.223 -0.485 0.000 2.012 48 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 48 L C 2.452 179.173 176.870 -0.249 0.000 1.073 48 L CA 1.065 55.559 54.840 -0.577 0.000 0.748 48 L CB -0.562 40.908 42.059 -0.981 0.000 0.891 48 L HN 0.318 nan 8.230 nan 0.000 0.431 49 I N 0.101 120.635 120.570 -0.060 0.000 2.208 49 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 49 I C 2.561 178.677 176.117 -0.001 0.000 1.097 49 I CA 1.580 62.940 61.300 0.099 0.000 1.363 49 I CB -1.040 37.000 38.000 0.067 0.000 1.051 49 I HN 0.365 nan 8.210 nan 0.000 0.413 50 K N 1.333 121.690 120.400 -0.072 0.000 2.002 50 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 50 K C 2.164 178.707 176.600 -0.095 0.000 1.048 50 K CA 1.843 58.086 56.287 -0.073 0.000 0.930 50 K CB -0.245 32.207 32.500 -0.079 0.000 0.714 50 K HN 0.325 nan 8.250 nan 0.000 0.438 51 I N 0.063 120.526 120.570 -0.178 0.000 2.756 51 I HA -0.112 4.058 4.170 -0.000 0.000 0.262 51 I C 1.847 177.856 176.117 -0.179 0.000 1.225 51 I CA 1.383 62.545 61.300 -0.230 0.000 1.472 51 I CB -0.102 37.610 38.000 -0.481 0.000 1.094 51 I HN 0.025 nan 8.210 nan 0.000 0.454 52 K N 1.506 121.851 120.400 -0.093 0.000 2.062 52 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 52 K C 1.698 178.289 176.600 -0.015 0.000 1.051 52 K CA 1.752 58.038 56.287 -0.002 0.000 0.941 52 K CB -0.285 32.298 32.500 0.138 0.000 0.719 52 K HN 0.384 nan 8.250 nan 0.000 0.440 53 N N 0.243 118.933 118.700 -0.016 0.000 2.416 53 N HA -0.026 4.714 4.740 -0.000 0.000 0.177 53 N C 0.817 176.319 175.510 -0.014 0.000 1.036 53 N CA 0.929 53.970 53.050 -0.014 0.000 0.901 53 N CB 0.402 38.882 38.487 -0.011 0.000 0.976 53 N HN 0.430 nan 8.380 nan 0.000 0.444 54 E N -0.572 119.617 120.200 -0.019 0.000 2.357 54 E HA 0.191 4.541 4.350 -0.000 0.000 0.202 54 E C 1.322 177.923 176.600 0.002 0.000 0.855 54 E CA -0.099 56.297 56.400 -0.007 0.000 1.048 54 E CB 0.518 30.215 29.700 -0.005 0.000 1.037 54 E HN 0.032 nan 8.360 nan 0.000 0.499 55 I N 0.988 121.553 120.570 -0.008 0.000 2.270 55 I HA 0.040 4.210 4.170 -0.000 0.000 0.239 55 I C 0.491 176.632 176.117 0.040 0.000 1.080 55 I CA 1.013 62.330 61.300 0.028 0.000 1.383 55 I CB -0.531 37.495 38.000 0.044 0.000 1.097 55 I HN 0.016 nan 8.210 nan 0.000 0.420 56 D N 0.105 120.500 120.400 -0.008 0.000 2.365 56 D HA 0.123 4.763 4.640 -0.000 0.000 0.235 56 D C 0.233 176.528 176.300 -0.009 0.000 1.368 56 D CA -0.136 53.878 54.000 0.023 0.000 1.001 56 D CB 1.057 41.925 40.800 0.113 0.000 1.364 56 D HN 0.031 nan 8.370 nan 0.000 0.577 57 S N 1.326 117.027 115.700 0.001 0.000 2.754 57 S HA 0.037 4.507 4.470 -0.000 0.000 0.223 57 S C 1.114 175.712 174.600 -0.002 0.000 0.951 57 S CA -0.143 58.053 58.200 -0.006 0.000 0.954 57 S CB 0.034 63.225 63.200 -0.015 0.000 0.780 57 S HN 0.369 nan 8.310 nan 0.000 0.509 58 T N 1.785 116.349 114.554 0.017 0.000 3.060 58 T HA 0.282 4.632 4.350 -0.000 0.000 0.249 58 T C 0.215 174.939 174.700 0.039 0.000 1.079 58 T CA -0.283 61.828 62.100 0.018 0.000 1.013 58 T CB -0.210 68.674 68.868 0.027 0.000 0.975 58 T HN 0.331 nan 8.240 nan 0.000 0.518 59 L N 3.439 124.698 121.223 0.059 0.000 2.433 59 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 59 L C -0.187 176.789 176.870 0.176 0.000 1.128 59 L CA 0.616 55.528 54.840 0.121 0.000 0.875 59 L CB 0.025 42.128 42.059 0.073 0.000 1.171 59 L HN -0.052 nan 8.230 nan 0.000 0.463 60 T N 6.523 121.184 114.554 0.178 0.000 2.823 60 T HA 0.768 5.118 4.350 -0.000 0.000 0.279 60 T C -0.831 174.020 174.700 0.252 0.000 0.998 60 T CA -0.145 62.005 62.100 0.083 0.000 0.994 60 T CB 0.836 69.719 68.868 0.025 0.000 0.960 60 T HN 0.433 nan 8.240 nan 0.000 0.448 61 F N -0.965 118.982 119.950 -0.004 0.000 2.725 61 F HA 0.602 5.129 4.527 -0.000 0.000 0.309 61 F C -0.936 174.861 175.800 -0.005 0.000 1.132 61 F CA -1.603 56.396 58.000 -0.002 0.000 0.957 61 F CB 1.076 40.065 39.000 -0.019 0.000 1.286 61 F HN 0.273 nan 8.300 nan 0.000 0.440 62 R N 2.337 122.911 120.500 0.124 0.000 2.441 62 R HA 0.750 5.090 4.340 -0.000 0.000 0.284 62 R C -0.342 176.025 176.300 0.112 0.000 1.070 62 R CA -0.859 55.267 56.100 0.043 0.000 1.047 62 R CB 1.148 31.485 30.300 0.062 0.000 1.016 62 R HN 0.869 nan 8.270 nan 0.000 0.477 63 R N 0.055 120.576 120.500 0.035 0.000 2.728 63 R HA 0.354 4.694 4.340 -0.000 0.000 0.274 63 R C -1.135 175.177 176.300 0.020 0.000 1.032 63 R CA -0.631 55.511 56.100 0.070 0.000 0.866 63 R CB 1.269 31.657 30.300 0.147 0.000 1.263 63 R HN 0.666 nan 8.270 nan 0.000 0.475 64 S N -0.669 115.047 115.700 0.027 0.000 6.311 64 S HA -0.041 4.429 4.470 -0.000 0.000 0.100 64 S C 1.401 176.010 174.600 0.014 0.000 1.196 64 S CA 0.591 58.798 58.200 0.012 0.000 1.375 64 S CB -0.950 62.256 63.200 0.010 0.000 1.972 64 S HN 0.899 nan 8.310 nan 0.000 0.578 65 C N 4.523 123.833 119.300 0.017 0.000 2.446 65 C HA 0.348 4.808 4.460 -0.000 0.000 0.279 65 C C 1.573 176.572 174.990 0.015 0.000 1.366 65 C CA 1.397 60.423 59.018 0.014 0.000 1.763 65 C CB -1.720 26.028 27.740 0.013 0.000 1.929 65 C HN 1.037 nan 8.230 nan 0.000 0.509 66 R N 1.396 121.908 120.500 0.020 0.000 3.591 66 R HA -0.280 4.060 4.340 -0.000 0.000 0.268 66 R C 0.267 176.574 176.300 0.012 0.000 1.102 66 R CA 1.937 58.048 56.100 0.019 0.000 0.732 66 R CB -3.069 27.243 30.300 0.020 0.000 1.117 66 R HN 0.836 nan 8.270 nan 0.000 0.472 67 E N -0.832 119.373 120.200 0.010 0.000 2.676 67 E HA 0.216 4.566 4.350 -0.000 0.000 0.225 67 E C 0.970 177.572 176.600 0.004 0.000 0.944 67 E CA 0.316 56.720 56.400 0.007 0.000 1.156 67 E CB 0.265 29.970 29.700 0.007 0.000 1.117 67 E HN 0.674 nan 8.360 nan 0.000 0.523 68 G N 1.865 110.667 108.800 0.004 0.000 2.137 68 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 68 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 68 G C 0.508 175.405 174.900 -0.004 0.000 1.002 68 G CA 0.671 45.770 45.100 -0.001 0.000 0.702 68 G HN 0.415 nan 8.290 nan 0.000 0.515 69 I N -2.982 117.588 120.570 0.001 0.000 4.439 69 I HA 0.298 4.468 4.170 -0.000 0.000 0.331 69 I C 2.069 178.190 176.117 0.008 0.000 1.345 69 I CA 0.350 61.650 61.300 0.000 0.000 1.193 69 I CB -0.527 37.474 38.000 0.003 0.000 1.221 69 I HN 0.467 nan 8.210 nan 0.000 0.429 70 C N 0.288 119.595 119.300 0.012 0.000 2.551 70 C HA 0.734 5.194 4.460 -0.000 0.000 0.277 70 C C 2.063 177.067 174.990 0.023 0.000 1.349 70 C CA 0.246 59.276 59.018 0.019 0.000 1.750 70 C CB -0.533 27.219 27.740 0.020 0.000 2.058 70 C HN 0.921 nan 8.230 nan 0.000 0.518 71 G N 0.950 109.760 108.800 0.015 0.000 2.143 71 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.249 71 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.249 71 G C 0.880 175.791 174.900 0.017 0.000 0.981 71 G CA 0.693 45.800 45.100 0.010 0.000 0.665 71 G HN 0.607 nan 8.290 nan 0.000 0.528 72 S N -0.935 114.782 115.700 0.029 0.000 2.406 72 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 72 S C 2.436 177.064 174.600 0.046 0.000 1.020 72 S CA 1.375 59.600 58.200 0.041 0.000 0.965 72 S CB -0.230 62.996 63.200 0.043 0.000 0.798 72 S HN 0.746 nan 8.310 nan 0.000 0.488 73 C N 1.984 121.307 119.300 0.038 0.000 2.435 73 C HA 0.295 4.755 4.460 -0.000 0.000 0.279 73 C C 1.700 176.698 174.990 0.014 0.000 1.321 73 C CA -0.642 58.400 59.018 0.039 0.000 1.752 73 C CB -1.575 26.178 27.740 0.021 0.000 1.959 73 C HN 0.645 nan 8.230 nan 0.000 0.500 74 A N 1.982 124.795 122.820 -0.012 0.000 2.468 74 A HA 0.157 4.477 4.320 -0.000 0.000 0.295 74 A C 0.015 177.584 177.584 -0.025 0.000 0.906 74 A CA 1.814 53.829 52.037 -0.036 0.000 1.156 74 A CB -0.748 18.202 19.000 -0.084 0.000 0.738 74 A HN 0.835 nan 8.150 nan 0.000 0.393 75 M N 1.519 121.109 119.600 -0.017 0.000 2.790 75 M HA 0.408 4.888 4.480 -0.000 0.000 0.272 75 M C -0.921 175.387 176.300 0.013 0.000 1.168 75 M CA -0.829 54.468 55.300 -0.005 0.000 0.829 75 M CB 1.433 34.031 32.600 -0.003 0.000 1.675 75 M HN 0.460 nan 8.290 nan 0.000 0.505 76 N N 2.213 120.935 118.700 0.038 0.000 2.406 76 N HA 0.355 5.095 4.740 -0.000 0.000 0.251 76 N C -1.655 173.921 175.510 0.109 0.000 1.069 76 N CA -0.138 52.951 53.050 0.066 0.000 0.947 76 N CB 0.668 39.192 38.487 0.061 0.000 1.111 76 N HN 0.616 nan 8.380 nan 0.000 0.497 77 I N 3.668 124.288 120.570 0.084 0.000 2.354 77 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 77 I C 0.185 176.359 176.117 0.094 0.000 1.007 77 I CA -0.534 60.825 61.300 0.099 0.000 1.167 77 I CB 0.447 38.489 38.000 0.069 0.000 1.320 77 I HN 0.516 nan 8.210 nan 0.000 0.458 78 N N 5.169 123.943 118.700 0.124 0.000 2.727 78 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 78 N C 1.090 176.635 175.510 0.059 0.000 1.040 78 N CA 1.088 54.193 53.050 0.092 0.000 0.712 78 N CB -1.056 37.469 38.487 0.064 0.000 0.912 78 N HN 1.128 nan 8.380 nan 0.000 0.545 79 G N -2.136 106.694 108.800 0.049 0.000 2.168 79 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.263 79 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.263 79 G C 0.368 175.285 174.900 0.029 0.000 0.977 79 G CA 0.757 45.865 45.100 0.013 0.000 0.659 79 G HN 1.089 nan 8.290 nan 0.000 0.533 80 G N -0.611 108.212 108.800 0.037 0.000 2.617 80 G HA2 0.548 4.508 3.960 -0.000 0.000 0.306 80 G HA3 0.548 4.508 3.960 -0.000 0.000 0.306 80 G C -0.732 174.186 174.900 0.030 0.000 1.360 80 G CA -0.703 44.416 45.100 0.031 0.000 0.983 80 G HN 0.180 nan 8.290 nan 0.000 0.496 81 N N 1.271 119.985 118.700 0.024 0.000 2.430 81 N HA 0.552 5.292 4.740 -0.000 0.000 0.265 81 N C 0.525 176.033 175.510 -0.002 0.000 1.100 81 N CA 0.074 53.130 53.050 0.011 0.000 0.961 81 N CB 1.622 40.113 38.487 0.007 0.000 1.075 81 N HN 0.798 nan 8.380 nan 0.000 0.478 82 T N -1.923 112.629 114.554 -0.004 0.000 2.637 82 T HA 0.474 4.824 4.350 -0.000 0.000 0.303 82 T C -0.766 173.927 174.700 -0.011 0.000 1.288 82 T CA -0.846 61.248 62.100 -0.009 0.000 1.040 82 T CB 0.517 69.384 68.868 -0.001 0.000 1.644 82 T HN 0.145 nan 8.240 nan 0.000 0.480 83 L N 1.781 122.998 121.223 -0.010 0.000 2.262 83 L HA 0.620 4.960 4.340 -0.000 0.000 0.288 83 L C 1.856 178.722 176.870 -0.007 0.000 1.035 83 L CA -0.933 53.902 54.840 -0.008 0.000 0.820 83 L CB 1.181 43.235 42.059 -0.008 0.000 1.204 83 L HN 1.029 nan 8.230 nan 0.000 0.424 84 A N 2.407 125.220 122.820 -0.013 0.000 1.958 84 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 84 A C 2.093 179.663 177.584 -0.023 0.000 1.178 84 A CA 2.227 54.247 52.037 -0.029 0.000 0.642 84 A CB -0.857 18.103 19.000 -0.067 0.000 0.816 84 A HN 0.985 nan 8.150 nan 0.000 0.453 85 C N -3.280 116.014 119.300 -0.009 0.000 2.539 85 C HA 0.277 4.736 4.460 -0.000 0.000 0.271 85 C C 1.933 176.923 174.990 -0.001 0.000 1.412 85 C CA 1.016 60.032 59.018 -0.003 0.000 1.729 85 C CB -1.467 26.278 27.740 0.008 0.000 1.739 85 C HN 0.436 nan 8.230 nan 0.000 0.570 86 T N -0.491 114.062 114.554 -0.001 0.000 2.954 86 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 86 T C 0.561 175.264 174.700 0.004 0.000 0.983 86 T CA -0.108 61.992 62.100 0.001 0.000 0.941 86 T CB -0.068 68.798 68.868 -0.002 0.000 1.141 86 T HN 0.431 nan 8.240 nan 0.000 0.500 87 R N 4.108 124.612 120.500 0.006 0.000 2.242 87 R HA 0.228 4.568 4.340 -0.000 0.000 0.334 87 R C 0.209 176.523 176.300 0.023 0.000 1.071 87 R CA -0.585 55.524 56.100 0.014 0.000 0.922 87 R CB -0.018 30.293 30.300 0.018 0.000 1.023 87 R HN 0.293 nan 8.270 nan 0.000 0.458 88 R N 4.988 125.503 120.500 0.025 0.000 2.438 88 R HA 0.216 4.556 4.340 -0.000 0.000 0.287 88 R C -0.309 176.021 176.300 0.051 0.000 1.077 88 R CA -0.501 55.619 56.100 0.033 0.000 1.034 88 R CB 0.426 30.741 30.300 0.025 0.000 0.993 88 R HN 0.534 nan 8.270 nan 0.000 0.459 89 I N 1.920 122.536 120.570 0.077 0.000 2.872 89 I HA -0.120 4.050 4.170 -0.000 0.000 0.291 89 I C 0.724 176.876 176.117 0.058 0.000 1.216 89 I CA 0.329 61.696 61.300 0.113 0.000 1.424 89 I CB 0.200 38.314 38.000 0.190 0.000 1.351 89 I HN 0.615 nan 8.210 nan 0.000 0.592 90 D N 4.724 125.142 120.400 0.030 0.000 2.344 90 D HA 0.008 4.648 4.640 -0.000 0.000 0.253 90 D C 1.237 177.526 176.300 -0.018 0.000 1.255 90 D CA -0.118 53.881 54.000 -0.002 0.000 0.894 90 D CB 1.025 41.812 40.800 -0.021 0.000 1.067 90 D HN 0.676 nan 8.370 nan 0.000 0.492 91 T N 0.672 115.224 114.554 -0.004 0.000 3.155 91 T HA -0.143 4.207 4.350 -0.000 0.000 0.264 91 T C 0.923 175.611 174.700 -0.020 0.000 1.160 91 T CA -0.024 62.073 62.100 -0.006 0.000 1.075 91 T CB -0.461 68.409 68.868 0.004 0.000 0.921 91 T HN 0.430 nan 8.240 nan 0.000 0.533 92 N N 1.393 120.077 118.700 -0.028 0.000 2.466 92 N HA 0.153 4.893 4.740 -0.000 0.000 0.263 92 N C 1.133 176.613 175.510 -0.050 0.000 1.178 92 N CA -0.413 52.618 53.050 -0.031 0.000 0.983 92 N CB 0.078 38.549 38.487 -0.026 0.000 1.331 92 N HN 0.318 nan 8.380 nan 0.000 0.500 93 L N 1.672 122.869 121.223 -0.044 0.000 2.351 93 L HA -0.200 4.140 4.340 -0.000 0.000 0.220 93 L C 1.152 177.988 176.870 -0.056 0.000 1.127 93 L CA 0.782 55.589 54.840 -0.056 0.000 0.786 93 L CB -0.407 41.631 42.059 -0.034 0.000 0.914 93 L HN 0.573 nan 8.230 nan 0.000 0.443 94 D N 0.367 120.742 120.400 -0.043 0.000 2.183 94 D HA -0.036 4.604 4.640 -0.000 0.000 0.203 94 D C 0.896 177.170 176.300 -0.044 0.000 0.969 94 D CA 1.004 54.982 54.000 -0.036 0.000 0.842 94 D CB 0.104 40.890 40.800 -0.024 0.000 0.957 94 D HN 0.354 nan 8.370 nan 0.000 0.484 95 K N 0.549 120.916 120.400 -0.055 0.000 2.144 95 K HA 0.360 4.680 4.320 -0.000 0.000 0.270 95 K C -0.494 176.046 176.600 -0.101 0.000 1.005 95 K CA -0.462 55.790 56.287 -0.059 0.000 0.932 95 K CB 2.855 35.326 32.500 -0.049 0.000 1.021 95 K HN -0.205 nan 8.250 nan 0.000 0.462 96 V N 2.538 122.400 119.914 -0.087 0.000 2.334 96 V HA 0.180 4.300 4.120 -0.000 0.000 0.281 96 V C -0.565 175.467 176.094 -0.103 0.000 1.016 96 V CA -0.400 61.825 62.300 -0.125 0.000 0.832 96 V CB 1.317 33.099 31.823 -0.069 0.000 0.999 96 V HN 0.756 nan 8.190 nan 0.000 0.439 97 S N 6.590 122.170 115.700 -0.200 0.000 2.537 97 S HA 0.245 4.715 4.470 -0.000 0.000 0.286 97 S C -0.160 174.486 174.600 0.077 0.000 1.299 97 S CA 0.059 58.222 58.200 -0.061 0.000 1.067 97 S CB 0.163 63.316 63.200 -0.079 0.000 0.864 97 S HN 0.782 nan 8.310 nan 0.000 0.494 98 K N 2.637 123.115 120.400 0.130 0.000 2.339 98 K HA 0.441 4.761 4.320 -0.000 0.000 0.264 98 K C -1.248 175.476 176.600 0.207 0.000 0.986 98 K CA -0.476 55.922 56.287 0.184 0.000 0.866 98 K CB 1.048 33.736 32.500 0.314 0.000 1.103 98 K HN 0.314 nan 8.250 nan 0.000 0.441 99 I N 3.812 124.427 120.570 0.074 0.000 2.355 99 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 99 I C -0.815 175.247 176.117 -0.092 0.000 0.999 99 I CA -0.449 60.884 61.300 0.056 0.000 1.163 99 I CB 0.436 38.447 38.000 0.018 0.000 1.316 99 I HN 0.447 nan 8.210 nan 0.000 0.454 100 Y N 6.338 126.644 120.300 0.010 0.000 2.630 100 Y HA 0.658 5.208 4.550 -0.000 0.000 0.337 100 Y C -2.304 173.507 175.900 -0.148 0.000 1.051 100 Y CA -2.513 55.543 58.100 -0.073 0.000 1.121 100 Y CB 1.189 39.589 38.460 -0.100 0.000 1.299 100 Y HN 0.375 nan 8.280 nan 0.000 0.498 101 P HA 0.177 nan 4.420 nan 0.000 0.276 101 P C -0.698 176.544 177.300 -0.096 0.000 1.261 101 P CA -0.504 62.510 63.100 -0.143 0.000 0.800 101 P CB 0.604 32.135 31.700 -0.282 0.000 1.066 102 L N 1.790 122.970 121.223 -0.071 0.000 2.543 102 L HA 0.045 4.385 4.340 -0.000 0.000 0.285 102 L C -1.877 174.946 176.870 -0.078 0.000 1.236 102 L CA -1.233 53.577 54.840 -0.051 0.000 0.871 102 L CB -0.666 41.359 42.059 -0.055 0.000 1.121 102 L HN 0.255 nan 8.230 nan 0.000 0.501 103 P HA -0.072 nan 4.420 nan 0.000 0.267 103 P C -0.083 177.097 177.300 -0.200 0.000 1.200 103 P CA 0.101 63.094 63.100 -0.177 0.000 0.772 103 P CB 0.217 31.870 31.700 -0.078 0.000 0.855 104 H N 1.543 120.288 119.070 -0.542 0.000 2.527 104 H HA -0.183 4.373 4.556 -0.000 0.000 0.321 104 H C -1.004 174.159 175.328 -0.276 0.000 1.092 104 H CA 0.798 56.556 56.048 -0.483 0.000 1.118 104 H CB -0.854 28.491 29.762 -0.695 0.000 1.536 104 H HN 0.294 nan 8.280 nan 0.000 0.407 105 M N 1.113 120.587 119.600 -0.210 0.000 2.550 105 M HA 0.168 4.648 4.480 -0.000 0.000 0.292 105 M C -0.262 175.896 176.300 -0.235 0.000 1.221 105 M CA -0.840 54.384 55.300 -0.126 0.000 0.873 105 M CB 1.606 34.200 32.600 -0.009 0.000 1.727 105 M HN 0.044 nan 8.290 nan 0.000 0.459 106 Y N 0.856 121.134 120.300 -0.037 0.000 2.465 106 Y HA 0.223 4.773 4.550 -0.000 0.000 0.331 106 Y C 0.530 176.418 175.900 -0.020 0.000 1.102 106 Y CA -0.143 57.927 58.100 -0.049 0.000 1.358 106 Y CB 0.292 38.743 38.460 -0.014 0.000 1.213 106 Y HN 0.235 nan 8.280 nan 0.000 0.525 107 V N 6.215 126.181 119.914 0.086 0.000 2.488 107 V HA 0.016 4.136 4.120 -0.000 0.000 0.277 107 V C 1.117 177.383 176.094 0.286 0.000 1.046 107 V CA -0.018 62.367 62.300 0.142 0.000 0.986 107 V CB 0.762 32.670 31.823 0.142 0.000 0.989 107 V HN 0.861 nan 8.190 nan 0.000 0.475 108 I N 2.938 123.676 120.570 0.280 0.000 2.480 108 I HA 0.100 4.269 4.170 -0.000 0.000 0.251 108 I C 1.029 177.371 176.117 0.375 0.000 1.124 108 I CA 0.954 62.434 61.300 0.299 0.000 1.444 108 I CB 0.173 38.282 38.000 0.183 0.000 1.098 108 I HN 0.621 nan 8.210 nan 0.000 0.428 109 K N 0.424 121.031 120.400 0.345 0.000 2.609 109 K HA 0.085 4.405 4.320 -0.000 0.000 0.261 109 K C -1.041 175.728 176.600 0.281 0.000 0.945 109 K CA -0.509 55.951 56.287 0.288 0.000 0.898 109 K CB 1.050 33.609 32.500 0.098 0.000 1.349 109 K HN -0.078 nan 8.250 nan 0.000 0.420 110 D N 1.244 121.844 120.400 0.333 0.000 3.910 110 D HA -0.308 4.332 4.640 -0.000 0.000 0.153 110 D C 0.862 177.352 176.300 0.317 0.000 0.802 110 D CA 2.271 56.469 54.000 0.329 0.000 1.009 110 D CB -0.458 40.469 40.800 0.211 0.000 0.453 110 D HN 0.590 nan 8.370 nan 0.000 0.422 111 L N 0.453 121.808 121.223 0.221 0.000 2.627 111 L HA 0.168 4.508 4.340 -0.000 0.000 0.232 111 L C 0.145 177.085 176.870 0.117 0.000 1.150 111 L CA -0.111 54.810 54.840 0.135 0.000 0.917 111 L CB 0.212 42.344 42.059 0.122 0.000 1.104 111 L HN -0.025 nan 8.230 nan 0.000 0.445 112 V N 2.282 122.279 119.914 0.138 0.000 2.311 112 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 112 V C -1.987 174.169 176.094 0.103 0.000 1.022 112 V CA -1.389 60.979 62.300 0.112 0.000 0.830 112 V CB 1.068 32.959 31.823 0.112 0.000 1.012 112 V HN 0.028 nan 8.190 nan 0.000 0.452 113 P HA 0.258 nan 4.420 nan 0.000 0.282 113 P C -0.974 176.368 177.300 0.070 0.000 1.259 113 P CA -0.504 62.628 63.100 0.053 0.000 0.826 113 P CB 1.518 33.216 31.700 -0.003 0.000 1.064 114 D N 1.890 122.351 120.400 0.103 0.000 2.365 114 D HA 0.130 4.770 4.640 -0.000 0.000 0.237 114 D C 0.607 176.945 176.300 0.064 0.000 1.190 114 D CA -0.129 53.935 54.000 0.108 0.000 0.867 114 D CB -0.037 40.849 40.800 0.143 0.000 1.050 114 D HN 0.237 nan 8.370 nan 0.000 0.491 115 L N 2.782 123.998 121.223 -0.011 0.000 2.653 115 L HA 0.072 4.412 4.340 -0.000 0.000 0.231 115 L C 2.096 178.847 176.870 -0.197 0.000 1.153 115 L CA -0.213 54.505 54.840 -0.202 0.000 0.933 115 L CB 0.026 41.776 42.059 -0.516 0.000 1.175 115 L HN 0.237 nan 8.230 nan 0.000 0.473 116 S N 0.850 116.587 115.700 0.061 0.000 2.374 116 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 116 S C 1.809 176.507 174.600 0.164 0.000 1.037 116 S CA 2.049 60.355 58.200 0.176 0.000 1.024 116 S CB -0.190 63.102 63.200 0.153 0.000 0.861 116 S HN 0.562 nan 8.310 nan 0.000 0.456 117 N N 0.737 119.523 118.700 0.143 0.000 2.142 117 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 117 N C 1.471 177.088 175.510 0.180 0.000 1.023 117 N CA 1.214 54.355 53.050 0.152 0.000 0.852 117 N CB -0.497 38.082 38.487 0.153 0.000 0.998 117 N HN 0.355 nan 8.380 nan 0.000 0.424 118 F N 0.285 120.246 119.950 0.018 0.000 2.065 118 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 118 F C 1.626 177.448 175.800 0.037 0.000 1.112 118 F CA 1.697 59.684 58.000 -0.022 0.000 1.212 118 F CB -0.655 38.208 39.000 -0.227 0.000 0.975 118 F HN 0.080 nan 8.300 nan 0.000 0.476 119 Y N 0.447 120.905 120.300 0.263 0.000 2.181 119 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 119 Y C 2.655 178.624 175.900 0.116 0.000 1.146 119 Y CA 0.724 58.934 58.100 0.184 0.000 1.164 119 Y CB -1.728 36.867 38.460 0.226 0.000 0.982 119 Y HN 0.178 nan 8.280 nan 0.000 0.515 120 A N 0.065 123.034 122.820 0.249 0.000 1.883 120 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 120 A C 2.180 179.812 177.584 0.081 0.000 1.186 120 A CA 2.056 54.179 52.037 0.143 0.000 0.624 120 A CB -0.879 18.190 19.000 0.115 0.000 0.822 120 A HN 0.556 nan 8.150 nan 0.000 0.444 121 Q N -2.164 117.667 119.800 0.052 0.000 2.096 121 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 121 Q C 2.038 178.040 176.000 0.002 0.000 0.982 121 Q CA 1.841 57.646 55.803 0.003 0.000 0.850 121 Q CB -0.364 28.356 28.738 -0.029 0.000 0.901 121 Q HN 0.826 nan 8.270 nan 0.000 0.422 122 Y N 1.587 121.794 120.300 -0.155 0.000 2.181 122 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 122 Y C 2.138 178.008 175.900 -0.050 0.000 1.146 122 Y CA 1.605 59.630 58.100 -0.124 0.000 1.164 122 Y CB -0.104 38.290 38.460 -0.109 0.000 0.982 122 Y HN -0.091 nan 8.280 nan 0.000 0.515 123 K N -0.123 120.218 120.400 -0.098 0.000 2.147 123 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 123 K C 2.232 178.739 176.600 -0.154 0.000 1.049 123 K CA 1.443 57.630 56.287 -0.167 0.000 0.936 123 K CB -0.294 32.186 32.500 -0.033 0.000 0.722 123 K HN 0.448 nan 8.250 nan 0.000 0.446 124 S N 0.894 116.538 115.700 -0.094 0.000 2.474 124 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 124 S C 1.788 176.316 174.600 -0.120 0.000 0.997 124 S CA 0.978 59.130 58.200 -0.080 0.000 0.949 124 S CB -0.703 62.477 63.200 -0.034 0.000 0.766 124 S HN 0.550 nan 8.310 nan 0.000 0.517 125 I N -1.731 118.737 120.570 -0.170 0.000 3.793 125 I HA 0.344 4.514 4.170 -0.000 0.000 0.315 125 I C -0.259 175.643 176.117 -0.358 0.000 1.275 125 I CA -0.232 60.958 61.300 -0.184 0.000 1.214 125 I CB -0.733 37.207 38.000 -0.099 0.000 1.018 125 I HN 0.053 nan 8.210 nan 0.000 0.439 126 E N 2.175 122.087 120.200 -0.480 0.000 2.291 126 E HA -0.135 4.215 4.350 -0.000 0.000 0.181 126 E C -2.041 173.752 176.600 -1.345 0.000 1.480 126 E CA 0.058 55.903 56.400 -0.926 0.000 0.674 126 E CB -0.872 28.277 29.700 -0.918 0.000 1.108 126 E HN 0.485 nan 8.360 nan 0.000 0.357 127 P HA -0.018 nan 4.420 nan 0.000 0.235 127 P C -1.119 175.515 177.300 -1.110 0.000 1.765 127 P CA 0.673 63.165 63.100 -1.013 0.000 1.034 127 P CB -0.702 30.703 31.700 -0.491 0.000 1.984 128 Y N -1.515 117.828 120.300 -1.595 0.000 2.677 128 Y HA 0.406 4.956 4.550 -0.000 0.000 0.334 128 Y C -1.012 174.186 175.900 -1.170 0.000 1.196 128 Y CA -1.846 55.523 58.100 -1.218 0.000 1.059 128 Y CB 0.531 38.661 38.460 -0.549 0.000 1.315 128 Y HN -0.167 nan 8.280 nan 0.000 0.455 129 L N 2.982 123.995 121.223 -0.351 0.000 2.416 129 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 129 L C -0.745 176.105 176.870 -0.033 0.000 1.161 129 L CA -0.194 54.617 54.840 -0.048 0.000 0.845 129 L CB 0.585 42.767 42.059 0.204 0.000 1.119 129 L HN 0.712 nan 8.230 nan 0.000 0.464 130 K N 5.640 125.993 120.400 -0.079 0.000 2.502 130 K HA 0.410 4.730 4.320 -0.000 0.000 0.254 130 K C -1.127 175.496 176.600 0.037 0.000 0.947 130 K CA -0.927 55.246 56.287 -0.191 0.000 0.834 130 K CB 2.171 34.246 32.500 -0.708 0.000 1.112 130 K HN 0.407 nan 8.250 nan 0.000 0.427 131 K N 1.946 122.401 120.400 0.092 0.000 2.156 131 K HA 0.310 4.630 4.320 -0.000 0.000 0.250 131 K C 0.813 177.575 176.600 0.271 0.000 0.955 131 K CA -0.723 55.657 56.287 0.155 0.000 0.855 131 K CB 1.615 34.145 32.500 0.049 0.000 1.101 131 K HN 0.266 nan 8.250 nan 0.000 0.434 132 K N 0.814 121.350 120.400 0.226 0.000 2.217 132 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 132 K C -0.423 176.244 176.600 0.113 0.000 1.051 132 K CA 1.091 57.486 56.287 0.180 0.000 0.952 132 K CB 0.130 32.651 32.500 0.035 0.000 0.736 132 K HN 0.520 nan 8.250 nan 0.000 0.453 133 D N 0.709 121.157 120.400 0.080 0.000 2.440 133 D HA 0.106 4.746 4.640 -0.000 0.000 0.252 133 D C -0.285 176.059 176.300 0.073 0.000 1.180 133 D CA -0.173 53.864 54.000 0.062 0.000 0.894 133 D CB 1.298 42.122 40.800 0.041 0.000 1.111 133 D HN -0.049 nan 8.370 nan 0.000 0.544 134 E N -0.256 119.987 120.200 0.071 0.000 2.463 134 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 134 E C 1.388 178.024 176.600 0.059 0.000 1.041 134 E CA -0.072 56.372 56.400 0.074 0.000 0.879 134 E CB 0.240 29.970 29.700 0.050 0.000 0.997 134 E HN 0.264 nan 8.360 nan 0.000 0.478 135 S N 0.375 116.106 115.700 0.052 0.000 2.453 135 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 135 S C 1.504 176.130 174.600 0.043 0.000 1.005 135 S CA 0.503 58.726 58.200 0.038 0.000 0.949 135 S CB -0.004 63.215 63.200 0.032 0.000 0.774 135 S HN 0.065 nan 8.310 nan 0.000 0.510 136 Q N 1.533 121.373 119.800 0.067 0.000 2.198 136 Q HA 0.245 4.585 4.340 -0.000 0.000 0.209 136 Q C 0.066 176.115 176.000 0.081 0.000 0.848 136 Q CA 0.026 55.872 55.803 0.071 0.000 0.974 136 Q CB 0.264 29.054 28.738 0.087 0.000 1.115 136 Q HN 0.946 nan 8.270 nan 0.000 0.494 137 E N -0.878 119.370 120.200 0.080 0.000 2.366 137 E HA 0.373 4.723 4.350 -0.000 0.000 0.266 137 E C 0.560 177.145 176.600 -0.026 0.000 1.051 137 E CA 0.422 56.849 56.400 0.045 0.000 0.884 137 E CB 0.640 30.387 29.700 0.078 0.000 1.006 137 E HN 0.146 nan 8.360 nan 0.000 0.417 138 G N 3.370 112.115 108.800 -0.093 0.000 2.213 138 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.236 138 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.236 138 G C 0.806 175.661 174.900 -0.073 0.000 0.991 138 G CA 0.562 45.611 45.100 -0.085 0.000 0.629 138 G HN 0.667 nan 8.290 nan 0.000 0.517 139 K N -1.011 119.354 120.400 -0.059 0.000 2.308 139 K HA 0.405 4.725 4.320 -0.000 0.000 0.197 139 K C 0.718 177.291 176.600 -0.045 0.000 1.049 139 K CA 0.358 56.621 56.287 -0.039 0.000 0.991 139 K CB 0.338 32.831 32.500 -0.012 0.000 0.836 139 K HN 0.317 nan 8.250 nan 0.000 0.500 140 Q N 1.769 121.531 119.800 -0.064 0.000 2.389 140 Q HA 0.123 4.463 4.340 -0.000 0.000 0.277 140 Q C -1.311 174.615 176.000 -0.122 0.000 1.082 140 Q CA -0.600 55.172 55.803 -0.051 0.000 0.810 140 Q CB 2.463 31.208 28.738 0.012 0.000 1.374 140 Q HN 0.334 nan 8.270 nan 0.000 0.422 141 Q N 1.333 121.080 119.800 -0.088 0.000 2.313 141 Q HA 0.258 4.598 4.340 -0.000 0.000 0.266 141 Q C -0.840 175.165 176.000 0.010 0.000 0.989 141 Q CA 0.029 55.765 55.803 -0.112 0.000 0.890 141 Q CB 0.297 29.002 28.738 -0.055 0.000 1.200 141 Q HN 0.499 nan 8.270 nan 0.000 0.396 142 Y N 1.978 122.283 120.300 0.009 0.000 2.480 142 Y HA 0.123 4.673 4.550 -0.000 0.000 0.338 142 Y C 0.423 176.326 175.900 0.005 0.000 1.220 142 Y CA -0.865 57.242 58.100 0.012 0.000 1.430 142 Y CB 0.641 39.114 38.460 0.021 0.000 1.311 142 Y HN 0.466 nan 8.280 nan 0.000 0.575 143 L N 2.763 124.090 121.223 0.174 0.000 2.357 143 L HA 0.410 4.750 4.340 -0.000 0.000 0.273 143 L C -0.352 176.555 176.870 0.062 0.000 1.080 143 L CA -0.452 54.440 54.840 0.086 0.000 0.803 143 L CB 1.385 43.477 42.059 0.056 0.000 1.174 143 L HN 0.608 nan 8.230 nan 0.000 0.443 144 Q N 1.839 121.661 119.800 0.037 0.000 2.331 144 Q HA 0.229 4.569 4.340 -0.000 0.000 0.249 144 Q C -0.965 175.037 176.000 0.004 0.000 0.913 144 Q CA -0.468 55.345 55.803 0.017 0.000 0.874 144 Q CB 1.967 30.714 28.738 0.016 0.000 1.384 144 Q HN 0.789 nan 8.270 nan 0.000 0.427 145 S N 2.647 118.347 115.700 -0.000 0.000 2.576 145 S HA 0.101 4.571 4.470 -0.000 0.000 0.272 145 S C 1.269 175.864 174.600 -0.009 0.000 1.352 145 S CA -0.156 58.042 58.200 -0.003 0.000 1.021 145 S CB 0.521 63.720 63.200 -0.002 0.000 0.887 145 S HN 0.834 nan 8.310 nan 0.000 0.542 146 I N -0.469 120.096 120.570 -0.009 0.000 2.700 146 I HA -0.120 4.050 4.170 -0.000 0.000 0.261 146 I C 2.078 178.188 176.117 -0.012 0.000 1.219 146 I CA 1.775 63.068 61.300 -0.013 0.000 1.463 146 I CB -0.292 37.703 38.000 -0.009 0.000 1.092 146 I HN 0.970 nan 8.210 nan 0.000 0.452 147 E N 1.598 121.793 120.200 -0.009 0.000 2.015 147 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 147 E C 2.017 178.608 176.600 -0.014 0.000 0.991 147 E CA 1.681 58.076 56.400 -0.008 0.000 0.802 147 E CB -0.234 29.463 29.700 -0.004 0.000 0.759 147 E HN 0.671 nan 8.360 nan 0.000 0.447 148 E N -0.082 120.108 120.200 -0.018 0.000 2.209 148 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 148 E C 2.161 178.736 176.600 -0.041 0.000 0.993 148 E CA 0.961 57.345 56.400 -0.027 0.000 0.819 148 E CB -0.061 29.626 29.700 -0.023 0.000 0.745 148 E HN 0.051 nan 8.360 nan 0.000 0.477 149 R N 1.579 122.055 120.500 -0.039 0.000 2.115 149 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 149 R C 1.583 177.855 176.300 -0.048 0.000 1.100 149 R CA 1.298 57.364 56.100 -0.057 0.000 0.980 149 R CB -0.035 30.231 30.300 -0.056 0.000 0.875 149 R HN 0.138 nan 8.270 nan 0.000 0.445 150 E N 0.318 120.503 120.200 -0.025 0.000 2.204 150 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 150 E C 1.452 178.048 176.600 -0.006 0.000 0.990 150 E CA 1.091 57.487 56.400 -0.006 0.000 0.821 150 E CB 0.026 29.727 29.700 0.001 0.000 0.750 150 E HN 0.358 nan 8.360 nan 0.000 0.477 151 K N 0.334 120.717 120.400 -0.027 0.000 2.442 151 K HA -0.091 4.229 4.320 -0.000 0.000 0.198 151 K C 1.769 178.331 176.600 -0.064 0.000 1.044 151 K CA 0.631 56.893 56.287 -0.042 0.000 0.948 151 K CB 0.063 32.523 32.500 -0.068 0.000 0.762 151 K HN 0.186 nan 8.250 nan 0.000 0.472 152 L N 0.464 121.658 121.223 -0.049 0.000 2.477 152 L HA 0.037 4.377 4.340 -0.000 0.000 0.220 152 L C 0.084 177.039 176.870 0.141 0.000 1.106 152 L CA -0.071 54.755 54.840 -0.023 0.000 0.851 152 L CB -0.100 41.908 42.059 -0.085 0.000 0.994 152 L HN 0.044 nan 8.230 nan 0.000 0.462 153 D N 1.292 121.773 120.400 0.135 0.000 2.487 153 D HA 0.221 4.861 4.640 -0.000 0.000 0.243 153 D C 1.223 177.553 176.300 0.049 0.000 1.154 153 D CA 1.438 55.535 54.000 0.163 0.000 0.876 153 D CB 1.147 42.009 40.800 0.103 0.000 1.161 153 D HN 0.308 nan 8.370 nan 0.000 0.478 154 G N 1.632 110.407 108.800 -0.042 0.000 2.195 154 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 154 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 154 G C 0.882 175.744 174.900 -0.064 0.000 0.984 154 G CA 0.311 45.373 45.100 -0.064 0.000 0.633 154 G HN 0.489 nan 8.290 nan 0.000 0.525 155 L N -1.181 120.009 121.223 -0.054 0.000 2.515 155 L HA 0.234 4.574 4.340 -0.000 0.000 0.202 155 L C 2.345 179.172 176.870 -0.072 0.000 1.056 155 L CA 0.871 55.688 54.840 -0.040 0.000 0.847 155 L CB -0.534 41.502 42.059 -0.039 0.000 1.131 155 L HN 0.342 nan 8.230 nan 0.000 0.484 156 Y N 0.770 121.003 120.300 -0.111 0.000 2.561 156 Y HA 0.056 4.606 4.550 -0.000 0.000 0.291 156 Y C 1.613 177.481 175.900 -0.053 0.000 1.141 156 Y CA 0.402 58.438 58.100 -0.108 0.000 1.303 156 Y CB -0.634 37.746 38.460 -0.133 0.000 1.015 156 Y HN 0.105 nan 8.280 nan 0.000 0.547 157 E N 0.287 120.044 120.200 -0.739 0.000 2.511 157 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 157 E C 0.525 176.988 176.600 -0.228 0.000 1.066 157 E CA 0.172 56.238 56.400 -0.558 0.000 0.871 157 E CB -0.302 29.079 29.700 -0.531 0.000 0.863 157 E HN 0.441 nan 8.360 nan 0.000 0.520 158 C N 1.213 120.421 119.300 -0.154 0.000 2.590 158 C HA -0.026 4.433 4.460 -0.000 0.000 0.411 158 C C 1.403 176.364 174.990 -0.048 0.000 1.420 158 C CA -0.340 58.630 59.018 -0.080 0.000 1.643 158 C CB -0.531 27.176 27.740 -0.055 0.000 2.528 158 C HN 0.377 nan 8.230 nan 0.000 0.606 159 I N 5.854 126.404 120.570 -0.034 0.000 3.883 159 I HA 0.118 4.288 4.170 -0.000 0.000 0.326 159 I C 1.539 177.665 176.117 0.016 0.000 1.283 159 I CA 0.523 61.817 61.300 -0.010 0.000 1.161 159 I CB -1.041 36.951 38.000 -0.014 0.000 1.012 159 I HN 0.819 nan 8.210 nan 0.000 0.421 160 L N 1.010 122.247 121.223 0.023 0.000 3.634 160 L HA -0.281 4.059 4.340 -0.000 0.000 0.423 160 L C 1.749 178.671 176.870 0.086 0.000 1.253 160 L CA 0.194 55.105 54.840 0.118 0.000 0.885 160 L CB -1.795 40.334 42.059 0.116 0.000 1.789 160 L HN 0.504 nan 8.230 nan 0.000 0.904 161 C N -2.354 116.935 119.300 -0.019 0.000 2.468 161 C HA 0.557 5.017 4.460 -0.000 0.000 0.277 161 C C 2.071 176.892 174.990 -0.282 0.000 1.400 161 C CA 0.413 59.370 59.018 -0.102 0.000 1.770 161 C CB 0.059 27.759 27.740 -0.066 0.000 1.905 161 C HN 1.575 nan 8.230 nan 0.000 0.519 162 A N -1.215 121.404 122.820 -0.336 0.000 3.080 162 A HA -0.250 4.070 4.320 -0.000 0.000 0.254 162 A C 1.365 178.780 177.584 -0.282 0.000 1.277 162 A CA 0.951 52.645 52.037 -0.570 0.000 1.065 162 A CB -2.609 15.627 19.000 -1.273 0.000 1.160 162 A HN 0.776 nan 8.150 nan 0.000 0.886 163 C N -0.506 118.696 119.300 -0.163 0.000 2.432 163 C HA -0.194 4.266 4.460 -0.000 0.000 0.277 163 C C 3.015 177.955 174.990 -0.083 0.000 1.249 163 C CA 1.661 60.621 59.018 -0.097 0.000 1.725 163 C CB -1.796 25.905 27.740 -0.065 0.000 2.028 163 C HN 1.290 nan 8.230 nan 0.000 0.477 164 C N 0.796 120.043 119.300 -0.087 0.000 2.440 164 C HA -0.113 4.347 4.460 -0.000 0.000 0.282 164 C C 2.837 177.745 174.990 -0.136 0.000 1.223 164 C CA 1.678 60.640 59.018 -0.093 0.000 1.744 164 C CB -1.593 26.100 27.740 -0.079 0.000 2.061 164 C HN 0.556 nan 8.230 nan 0.000 0.456 165 S N 0.249 115.835 115.700 -0.189 0.000 2.374 165 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 165 S C 1.885 176.316 174.600 -0.282 0.000 1.037 165 S CA 2.189 60.148 58.200 -0.402 0.000 1.024 165 S CB -0.978 61.830 63.200 -0.654 0.000 0.861 165 S HN 0.815 nan 8.310 nan 0.000 0.456 166 T N 1.249 115.736 114.554 -0.112 0.000 3.215 166 T HA 0.074 4.423 4.350 -0.000 0.000 0.254 166 T C 1.518 176.384 174.700 0.277 0.000 1.149 166 T CA 0.883 63.068 62.100 0.143 0.000 1.042 166 T CB -0.329 68.569 68.868 0.051 0.000 0.966 166 T HN 0.525 nan 8.240 nan 0.000 0.534 167 S N -1.446 114.269 115.700 0.027 0.000 2.578 167 S HA 0.183 4.652 4.470 -0.000 0.000 0.228 167 S C 0.736 175.034 174.600 -0.503 0.000 1.022 167 S CA -0.529 57.632 58.200 -0.066 0.000 0.967 167 S CB -0.356 62.806 63.200 -0.064 0.000 0.914 167 S HN 0.414 nan 8.310 nan 0.000 0.515 168 C N 3.832 122.831 119.300 -0.500 0.000 2.482 168 C HA 0.565 5.025 4.460 -0.000 0.000 0.378 168 C C -1.273 173.101 174.990 -1.027 0.000 1.284 168 C CA -1.630 57.052 59.018 -0.561 0.000 1.826 168 C CB 0.690 28.328 27.740 -0.170 0.000 2.473 168 C HN 0.346 nan 8.230 nan 0.000 0.562 169 P HA -0.092 nan 4.420 nan 0.000 0.218 169 P C 1.643 178.504 177.300 -0.731 0.000 1.148 169 P CA 1.471 63.892 63.100 -1.132 0.000 0.822 169 P CB 0.164 31.499 31.700 -0.608 0.000 0.784 170 S N -1.952 113.536 115.700 -0.354 0.000 2.383 170 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 170 S C 1.761 176.370 174.600 0.015 0.000 1.026 170 S CA 0.838 58.933 58.200 -0.175 0.000 0.981 170 S CB -1.069 61.881 63.200 -0.416 0.000 0.818 170 S HN 0.187 nan 8.310 nan 0.000 0.472 171 Y N 0.615 120.913 120.300 -0.004 0.000 2.373 171 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 171 Y C 1.701 177.601 175.900 0.001 0.000 1.129 171 Y CA 0.856 59.050 58.100 0.157 0.000 1.226 171 Y CB -0.171 38.350 38.460 0.102 0.000 1.000 171 Y HN 0.247 nan 8.280 nan 0.000 0.549 172 W N -0.884 120.176 121.300 -0.400 0.000 2.381 172 W HA -0.170 4.490 4.660 -0.000 0.000 0.301 172 W C 1.815 177.784 176.519 -0.916 0.000 1.205 172 W CA 0.887 57.673 57.345 -0.932 0.000 1.285 172 W CB -1.528 27.190 29.460 -1.237 0.000 1.133 172 W HN 0.222 nan 8.180 nan 0.000 0.521 173 W N -0.929 120.350 121.300 -0.035 0.000 2.640 173 W HA -0.018 4.642 4.660 -0.000 0.000 0.268 173 W C 0.512 177.029 176.519 -0.003 0.000 1.263 173 W CA 0.273 57.609 57.345 -0.014 0.000 1.344 173 W CB -0.459 29.041 29.460 0.068 0.000 1.093 173 W HN -0.211 nan 8.180 nan 0.000 0.603 174 N N -0.631 118.187 118.700 0.198 0.000 2.571 174 N HA 0.144 4.884 4.740 -0.000 0.000 0.298 174 N C 1.037 176.570 175.510 0.038 0.000 1.671 174 N CA 0.066 53.214 53.050 0.164 0.000 0.900 174 N CB 0.660 39.336 38.487 0.315 0.000 1.365 174 N HN -0.005 nan 8.380 nan 0.000 0.493 175 G N 0.553 109.218 108.800 -0.224 0.000 2.498 175 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 175 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 175 G C 1.272 175.985 174.900 -0.313 0.000 1.119 175 G CA 0.893 45.581 45.100 -0.688 0.000 0.766 175 G HN 0.457 nan 8.290 nan 0.000 0.552 176 D N 0.637 120.970 120.400 -0.112 0.000 2.162 176 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 176 D C 1.929 178.207 176.300 -0.036 0.000 0.967 176 D CA 0.922 54.892 54.000 -0.049 0.000 0.840 176 D CB -0.202 40.581 40.800 -0.028 0.000 0.972 176 D HN 0.301 nan 8.370 nan 0.000 0.482 177 K N -1.623 118.760 120.400 -0.029 0.000 2.399 177 K HA 0.073 4.393 4.320 -0.000 0.000 0.196 177 K C -0.199 176.529 176.600 0.214 0.000 1.103 177 K CA -0.351 55.940 56.287 0.006 0.000 0.986 177 K CB 0.490 32.824 32.500 -0.277 0.000 0.952 177 K HN 0.032 nan 8.250 nan 0.000 0.541 178 Y N 1.933 122.308 120.300 0.126 0.000 2.404 178 Y HA 0.112 4.662 4.550 -0.000 0.000 0.344 178 Y C 0.777 176.801 175.900 0.207 0.000 0.995 178 Y CA -0.812 57.396 58.100 0.181 0.000 1.201 178 Y CB 0.356 38.924 38.460 0.179 0.000 1.151 178 Y HN -0.063 nan 8.280 nan 0.000 0.517 179 L N 5.479 126.543 121.223 -0.266 0.000 2.187 179 L HA -0.016 4.324 4.340 -0.000 0.000 0.213 179 L C 1.355 177.991 176.870 -0.389 0.000 1.100 179 L CA 1.131 55.823 54.840 -0.246 0.000 0.765 179 L CB -1.054 40.899 42.059 -0.177 0.000 0.904 179 L HN 1.027 nan 8.230 nan 0.000 0.437 180 G N -1.284 106.871 108.800 -1.076 0.000 2.730 180 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 180 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 180 G C -2.257 172.375 174.900 -0.446 0.000 1.343 180 G CA -0.461 44.180 45.100 -0.766 0.000 0.826 180 G HN -0.031 nan 8.290 nan 0.000 0.582 181 P HA -0.062 nan 4.420 nan 0.000 0.214 181 P C 2.364 179.593 177.300 -0.118 0.000 1.163 181 P CA 3.105 66.126 63.100 -0.132 0.000 0.883 181 P CB -0.095 31.545 31.700 -0.100 0.000 0.788 182 A N -0.499 122.249 122.820 -0.119 0.000 1.869 182 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 182 A C 2.416 179.938 177.584 -0.103 0.000 1.203 182 A CA 2.671 54.667 52.037 -0.068 0.000 0.638 182 A CB -1.866 17.169 19.000 0.058 0.000 0.831 182 A HN 0.064 nan 8.150 nan 0.000 0.450 183 V N 0.063 119.871 119.914 -0.177 0.000 2.307 183 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 183 V C 2.582 178.664 176.094 -0.019 0.000 1.045 183 V CA 1.863 64.111 62.300 -0.086 0.000 1.024 183 V CB -0.828 30.916 31.823 -0.132 0.000 0.651 183 V HN 0.561 nan 8.190 nan 0.000 0.449 184 L N -0.866 120.311 121.223 -0.076 0.000 2.043 184 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 184 L C 2.540 179.427 176.870 0.029 0.000 1.075 184 L CA 2.264 57.081 54.840 -0.038 0.000 0.752 184 L CB -0.517 41.494 42.059 -0.080 0.000 0.891 184 L HN 0.370 nan 8.230 nan 0.000 0.432 185 M N -0.974 118.639 119.600 0.021 0.000 2.159 185 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 185 M C 2.292 178.666 176.300 0.122 0.000 1.063 185 M CA 1.531 56.879 55.300 0.080 0.000 1.110 185 M CB 0.009 32.631 32.600 0.037 0.000 1.374 185 M HN 0.216 nan 8.290 nan 0.000 0.411 186 Q N 0.019 119.890 119.800 0.118 0.000 2.172 186 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 186 Q C 2.107 178.260 176.000 0.255 0.000 0.964 186 Q CA 1.637 57.550 55.803 0.184 0.000 0.855 186 Q CB -0.592 28.358 28.738 0.354 0.000 0.918 186 Q HN 0.675 nan 8.270 nan 0.000 0.444 187 A N -0.150 122.803 122.820 0.222 0.000 1.930 187 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 187 A C 1.941 179.651 177.584 0.211 0.000 1.175 187 A CA 1.251 53.415 52.037 0.212 0.000 0.627 187 A CB -0.713 18.353 19.000 0.110 0.000 0.815 187 A HN 0.387 nan 8.150 nan 0.000 0.443 188 Y N 0.370 120.690 120.300 0.034 0.000 2.242 188 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 188 Y C 2.448 178.331 175.900 -0.029 0.000 1.137 188 Y CA 1.644 59.745 58.100 0.001 0.000 1.181 188 Y CB -0.367 38.083 38.460 -0.018 0.000 0.989 188 Y HN 0.264 nan 8.280 nan 0.000 0.527 189 R N -0.498 119.920 120.500 -0.136 0.000 2.091 189 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 189 R C 1.854 177.860 176.300 -0.490 0.000 1.136 189 R CA 2.312 58.180 56.100 -0.385 0.000 0.959 189 R CB -0.937 29.109 30.300 -0.424 0.000 0.856 189 R HN 0.529 nan 8.270 nan 0.000 0.437 190 W N -0.133 121.125 121.300 -0.071 0.000 2.523 190 W HA 0.081 4.741 4.660 -0.000 0.000 0.278 190 W C 2.356 178.824 176.519 -0.085 0.000 1.236 190 W CA 0.096 57.396 57.345 -0.075 0.000 1.306 190 W CB -0.143 29.265 29.460 -0.087 0.000 1.101 190 W HN 0.011 nan 8.180 nan 0.000 0.577 191 M N 0.450 120.099 119.600 0.083 0.000 2.086 191 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 191 M C 1.803 178.070 176.300 -0.055 0.000 1.067 191 M CA 1.359 56.678 55.300 0.032 0.000 1.116 191 M CB -0.562 32.079 32.600 0.070 0.000 1.348 191 M HN -0.053 nan 8.290 nan 0.000 0.407 192 I N -1.554 118.885 120.570 -0.219 0.000 3.806 192 I HA 0.140 4.310 4.170 -0.000 0.000 0.321 192 I C -0.068 175.955 176.117 -0.158 0.000 1.315 192 I CA 0.255 61.427 61.300 -0.214 0.000 1.148 192 I CB -1.484 36.296 38.000 -0.367 0.000 1.028 192 I HN -0.008 nan 8.210 nan 0.000 0.415 193 D N 1.974 122.311 120.400 -0.104 0.000 2.339 193 D HA 0.060 4.700 4.640 -0.000 0.000 0.241 193 D C 1.451 177.744 176.300 -0.011 0.000 1.183 193 D CA 0.456 54.413 54.000 -0.072 0.000 0.859 193 D CB 1.621 42.395 40.800 -0.044 0.000 1.067 193 D HN 0.376 nan 8.370 nan 0.000 0.484 194 S N 4.376 120.060 115.700 -0.026 0.000 2.423 194 S HA -0.256 4.214 4.470 -0.000 0.000 0.238 194 S C 1.541 176.136 174.600 -0.007 0.000 1.028 194 S CA 0.942 59.133 58.200 -0.015 0.000 1.000 194 S CB -0.119 63.070 63.200 -0.019 0.000 0.797 194 S HN 0.580 nan 8.310 nan 0.000 0.487 195 R N 1.033 121.539 120.500 0.010 0.000 2.240 195 R HA 0.251 4.591 4.340 -0.000 0.000 0.203 195 R C 0.288 176.595 176.300 0.012 0.000 1.011 195 R CA 0.666 56.757 56.100 -0.015 0.000 1.007 195 R CB -0.308 30.018 30.300 0.045 0.000 0.911 195 R HN 0.502 nan 8.270 nan 0.000 0.468 196 D N 0.313 120.767 120.400 0.091 0.000 2.345 196 D HA 0.007 4.647 4.640 -0.000 0.000 0.247 196 D C -0.039 176.339 176.300 0.130 0.000 1.108 196 D CA 0.050 54.136 54.000 0.143 0.000 0.894 196 D CB 0.917 41.843 40.800 0.209 0.000 1.203 196 D HN -0.076 nan 8.370 nan 0.000 0.430 197 D N 2.552 123.092 120.400 0.233 0.000 2.440 197 D HA 0.063 4.703 4.640 -0.000 0.000 0.216 197 D C -0.060 176.315 176.300 0.125 0.000 1.150 197 D CA 0.026 54.124 54.000 0.164 0.000 0.832 197 D CB 0.202 41.071 40.800 0.115 0.000 0.992 197 D HN 0.340 nan 8.370 nan 0.000 0.502 198 F N 0.627 120.563 119.950 -0.024 0.000 2.791 198 F HA 0.162 4.689 4.527 -0.000 0.000 0.308 198 F C 1.886 177.658 175.800 -0.047 0.000 1.138 198 F CA -0.277 57.702 58.000 -0.036 0.000 1.294 198 F CB 0.087 39.057 39.000 -0.051 0.000 0.975 198 F HN -0.242 nan 8.300 nan 0.000 0.512 199 T N -0.640 113.961 114.554 0.078 0.000 2.624 199 T HA -0.317 4.033 4.350 -0.000 0.000 0.268 199 T C 1.988 176.640 174.700 -0.080 0.000 1.041 199 T CA 2.126 64.232 62.100 0.010 0.000 1.159 199 T CB -0.184 68.681 68.868 -0.005 0.000 0.863 199 T HN 0.452 nan 8.240 nan 0.000 0.434 200 E N 0.738 120.876 120.200 -0.103 0.000 2.097 200 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 200 E C 2.246 178.753 176.600 -0.155 0.000 1.000 200 E CA 1.399 57.692 56.400 -0.178 0.000 0.804 200 E CB 0.022 29.694 29.700 -0.046 0.000 0.740 200 E HN 0.604 nan 8.360 nan 0.000 0.454 201 E N 0.284 120.459 120.200 -0.043 0.000 2.285 201 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 201 E C 2.039 178.645 176.600 0.010 0.000 0.997 201 E CA 0.485 56.898 56.400 0.021 0.000 0.845 201 E CB -0.273 29.497 29.700 0.117 0.000 0.782 201 E HN 0.301 nan 8.360 nan 0.000 0.491 202 R N 0.501 121.000 120.500 -0.002 0.000 2.092 202 R HA 0.068 4.408 4.340 -0.000 0.000 0.231 202 R C 2.577 178.841 176.300 -0.059 0.000 1.119 202 R CA 0.803 56.892 56.100 -0.019 0.000 0.970 202 R CB -0.251 30.052 30.300 0.005 0.000 0.864 202 R HN 0.150 nan 8.270 nan 0.000 0.440 203 L N -0.104 121.025 121.223 -0.157 0.000 2.072 203 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 203 L C 2.642 179.449 176.870 -0.105 0.000 1.079 203 L CA 0.994 55.703 54.840 -0.219 0.000 0.752 203 L CB -0.528 41.168 42.059 -0.605 0.000 0.906 203 L HN 0.192 nan 8.230 nan 0.000 0.436 204 A N -0.057 122.709 122.820 -0.090 0.000 1.986 204 A HA -0.266 4.053 4.320 -0.000 0.000 0.220 204 A C 2.223 179.853 177.584 0.077 0.000 1.171 204 A CA 1.826 53.911 52.037 0.080 0.000 0.640 204 A CB -0.406 18.650 19.000 0.093 0.000 0.811 204 A HN 0.178 nan 8.150 nan 0.000 0.451 205 K N -0.471 119.952 120.400 0.038 0.000 2.360 205 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 205 K C 1.142 177.777 176.600 0.058 0.000 1.046 205 K CA 0.782 57.094 56.287 0.041 0.000 0.945 205 K CB -0.319 32.188 32.500 0.012 0.000 0.750 205 K HN 0.552 nan 8.250 nan 0.000 0.464 206 L N 0.657 121.917 121.223 0.061 0.000 2.653 206 L HA 0.127 4.467 4.340 -0.000 0.000 0.231 206 L C 0.106 177.069 176.870 0.155 0.000 1.153 206 L CA -0.164 54.719 54.840 0.072 0.000 0.933 206 L CB 0.162 42.225 42.059 0.006 0.000 1.175 206 L HN -0.026 nan 8.230 nan 0.000 0.473 207 Q N 2.770 122.673 119.800 0.173 0.000 2.837 207 Q HA 0.129 4.469 4.340 -0.000 0.000 0.235 207 Q C -0.676 175.435 176.000 0.185 0.000 1.348 207 Q CA 0.355 56.284 55.803 0.210 0.000 0.990 207 Q CB 0.009 28.857 28.738 0.184 0.000 1.570 207 Q HN 0.490 nan 8.270 nan 0.000 0.575 208 D N -0.321 120.215 120.400 0.227 0.000 2.692 208 D HA 0.203 4.843 4.640 -0.000 0.000 0.290 208 D C -2.429 174.009 176.300 0.229 0.000 1.281 208 D CA -1.183 52.938 54.000 0.202 0.000 0.804 208 D CB 1.319 42.246 40.800 0.211 0.000 1.331 208 D HN -0.056 nan 8.370 nan 0.000 0.432 209 P HA 0.171 nan 4.420 nan 0.000 0.245 209 P C 0.641 177.820 177.300 -0.202 0.000 1.206 209 P CA 0.343 63.419 63.100 -0.039 0.000 0.781 209 P CB 0.109 31.680 31.700 -0.214 0.000 0.994 210 F N 0.124 120.181 119.950 0.179 0.000 2.480 210 F HA 0.079 4.605 4.527 -0.000 0.000 0.280 210 F C 2.626 178.573 175.800 0.245 0.000 1.002 210 F CA 0.536 58.644 58.000 0.179 0.000 1.325 210 F CB -0.953 38.136 39.000 0.149 0.000 1.134 210 F HN -0.256 nan 8.300 nan 0.000 0.646 211 S N 0.982 116.902 115.700 0.367 0.000 2.390 211 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 211 S C 1.780 176.505 174.600 0.208 0.000 1.063 211 S CA 2.356 60.696 58.200 0.233 0.000 1.108 211 S CB -0.615 62.665 63.200 0.133 0.000 0.975 211 S HN 0.356 nan 8.310 nan 0.000 0.442 212 L N -1.137 120.141 121.223 0.091 0.000 2.519 212 L HA 0.378 4.718 4.340 -0.000 0.000 0.194 212 L C 1.364 178.153 176.870 -0.135 0.000 1.072 212 L CA 0.831 55.627 54.840 -0.073 0.000 0.845 212 L CB -0.708 41.108 42.059 -0.405 0.000 1.138 212 L HN 0.149 nan 8.230 nan 0.000 0.487 213 Y N 0.219 120.543 120.300 0.041 0.000 2.716 213 Y HA -0.045 4.505 4.550 -0.000 0.000 0.302 213 Y C 1.974 177.708 175.900 -0.276 0.000 1.160 213 Y CA 0.456 58.504 58.100 -0.086 0.000 1.362 213 Y CB -0.650 37.766 38.460 -0.072 0.000 0.988 213 Y HN 0.178 nan 8.280 nan 0.000 0.546 214 R N -0.414 119.885 120.500 -0.335 0.000 2.275 214 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 214 R C 0.294 175.911 176.300 -1.139 0.000 0.989 214 R CA -0.333 55.330 56.100 -0.728 0.000 1.016 214 R CB -0.740 29.091 30.300 -0.782 0.000 0.918 214 R HN 0.284 nan 8.270 nan 0.000 0.473 215 C N 1.903 120.742 119.300 -0.768 0.000 2.627 215 C HA 0.115 4.575 4.460 -0.000 0.000 0.404 215 C C 0.568 175.299 174.990 -0.432 0.000 1.340 215 C CA -0.467 58.257 59.018 -0.489 0.000 1.758 215 C CB -0.463 27.204 27.740 -0.122 0.000 2.501 215 C HN 0.498 nan 8.230 nan 0.000 0.588 216 H N 3.451 122.462 119.070 -0.097 0.000 2.486 216 H HA 0.161 4.717 4.556 -0.000 0.000 0.284 216 H C 1.137 176.438 175.328 -0.045 0.000 1.103 216 H CA 0.592 56.606 56.048 -0.057 0.000 1.089 216 H CB -0.275 29.453 29.762 -0.057 0.000 1.603 216 H HN 0.925 nan 8.280 nan 0.000 0.557 217 T N 0.910 115.476 114.554 0.019 0.000 4.039 217 T HA -0.176 4.174 4.350 -0.000 0.000 0.352 217 T C 1.568 176.265 174.700 -0.005 0.000 0.756 217 T CA 0.622 62.723 62.100 0.001 0.000 1.923 217 T CB -1.967 66.908 68.868 0.011 0.000 1.848 217 T HN 0.448 nan 8.240 nan 0.000 0.835 218 I N -0.331 120.227 120.570 -0.019 0.000 2.394 218 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 218 I C 1.821 177.907 176.117 -0.052 0.000 1.136 218 I CA 1.093 62.371 61.300 -0.038 0.000 1.425 218 I CB -0.150 37.805 38.000 -0.075 0.000 1.079 218 I HN 0.432 nan 8.210 nan 0.000 0.425 219 M N -0.856 118.710 119.600 -0.057 0.000 2.943 219 M HA -0.284 4.195 4.480 -0.000 0.000 0.198 219 M C 0.933 177.193 176.300 -0.066 0.000 0.606 219 M CA 0.716 55.984 55.300 -0.055 0.000 0.744 219 M CB -2.705 29.872 32.600 -0.039 0.000 2.671 219 M HN 0.420 nan 8.290 nan 0.000 0.342 220 N N -0.011 118.633 118.700 -0.094 0.000 2.166 220 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 220 N C 1.687 177.143 175.510 -0.089 0.000 1.019 220 N CA 1.825 54.814 53.050 -0.102 0.000 0.856 220 N CB 0.042 38.431 38.487 -0.163 0.000 0.993 220 N HN 0.843 nan 8.380 nan 0.000 0.426 221 C N 0.174 119.416 119.300 -0.096 0.000 2.388 221 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 221 C C 2.692 177.645 174.990 -0.062 0.000 1.210 221 C CA 0.845 59.814 59.018 -0.083 0.000 1.743 221 C CB -1.439 26.253 27.740 -0.080 0.000 2.047 221 C HN 0.291 nan 8.230 nan 0.000 0.458 222 T N 0.985 115.506 114.554 -0.055 0.000 2.788 222 T HA 0.067 4.417 4.350 -0.000 0.000 0.268 222 T C 1.908 176.585 174.700 -0.039 0.000 1.044 222 T CA 1.826 63.900 62.100 -0.044 0.000 1.139 222 T CB -0.810 68.034 68.868 -0.039 0.000 0.867 222 T HN 0.807 nan 8.240 nan 0.000 0.454 223 G N -0.149 108.626 108.800 -0.041 0.000 2.776 223 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.209 223 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.209 223 G C 1.236 176.118 174.900 -0.030 0.000 1.145 223 G CA 1.064 46.144 45.100 -0.033 0.000 0.791 223 G HN 0.502 nan 8.290 nan 0.000 0.530 224 T N -1.253 113.279 114.554 -0.036 0.000 3.087 224 T HA 0.094 4.444 4.350 -0.000 0.000 0.283 224 T C 0.847 175.528 174.700 -0.032 0.000 0.956 224 T CA -0.258 61.824 62.100 -0.030 0.000 0.894 224 T CB -0.505 68.344 68.868 -0.030 0.000 1.160 224 T HN 0.151 nan 8.240 nan 0.000 0.532 225 C N 4.253 123.531 119.300 -0.036 0.000 2.592 225 C HA 0.274 4.734 4.460 -0.000 0.000 0.408 225 C C -0.845 174.125 174.990 -0.033 0.000 1.436 225 C CA -1.226 57.769 59.018 -0.038 0.000 1.595 225 C CB 0.532 28.248 27.740 -0.041 0.000 2.487 225 C HN 0.376 nan 8.230 nan 0.000 0.610 226 P HA -0.050 nan 4.420 nan 0.000 0.228 226 P C 0.832 178.115 177.300 -0.030 0.000 1.151 226 P CA 1.337 64.421 63.100 -0.026 0.000 0.770 226 P CB 0.013 31.697 31.700 -0.026 0.000 0.786 227 K N -1.627 118.750 120.400 -0.038 0.000 2.399 227 K HA 0.276 4.596 4.320 -0.000 0.000 0.204 227 K C 1.030 177.602 176.600 -0.048 0.000 1.023 227 K CA 0.434 56.693 56.287 -0.046 0.000 1.127 227 K CB -0.032 32.431 32.500 -0.061 0.000 0.856 227 K HN 0.105 nan 8.250 nan 0.000 0.514 228 G N 2.260 111.036 108.800 -0.039 0.000 2.225 228 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 228 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 228 G C 0.193 175.069 174.900 -0.040 0.000 1.024 228 G CA 0.358 45.437 45.100 -0.035 0.000 0.784 228 G HN 0.207 nan 8.290 nan 0.000 0.507 229 L N -1.195 120.000 121.223 -0.045 0.000 2.448 229 L HA 0.466 4.806 4.340 -0.000 0.000 0.258 229 L C 0.920 177.769 176.870 -0.035 0.000 1.104 229 L CA -0.712 54.101 54.840 -0.045 0.000 0.800 229 L CB 1.059 43.084 42.059 -0.057 0.000 1.241 229 L HN 0.215 nan 8.230 nan 0.000 0.472 230 N N -0.291 118.393 118.700 -0.027 0.000 2.841 230 N HA 0.241 4.981 4.740 -0.000 0.000 0.257 230 N C -2.208 173.284 175.510 -0.029 0.000 1.396 230 N CA -1.289 51.745 53.050 -0.027 0.000 0.823 230 N CB 1.257 39.732 38.487 -0.021 0.000 1.162 230 N HN 0.250 nan 8.380 nan 0.000 0.503 231 P HA -0.104 nan 4.420 nan 0.000 0.213 231 P C 1.510 178.776 177.300 -0.058 0.000 1.170 231 P CA 1.225 64.300 63.100 -0.042 0.000 0.898 231 P CB 0.101 31.771 31.700 -0.049 0.000 0.787 232 G N 0.322 109.090 108.800 -0.055 0.000 2.513 232 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 232 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 232 G C 1.655 176.511 174.900 -0.074 0.000 1.160 232 G CA 1.681 46.746 45.100 -0.058 0.000 0.767 232 G HN 0.251 nan 8.290 nan 0.000 0.571 233 K N 1.329 121.689 120.400 -0.067 0.000 2.209 233 K HA 0.137 4.457 4.320 -0.000 0.000 0.204 233 K C 2.478 178.992 176.600 -0.143 0.000 1.048 233 K CA 1.682 57.924 56.287 -0.076 0.000 0.940 233 K CB -0.586 31.888 32.500 -0.043 0.000 0.729 233 K HN 0.240 nan 8.250 nan 0.000 0.451 234 A N 0.027 122.748 122.820 -0.166 0.000 1.935 234 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 234 A C 2.066 179.400 177.584 -0.416 0.000 1.178 234 A CA 1.036 52.858 52.037 -0.357 0.000 0.640 234 A CB -0.424 18.497 19.000 -0.132 0.000 0.825 234 A HN 0.263 nan 8.150 nan 0.000 0.447 235 I N 0.375 120.816 120.570 -0.215 0.000 2.264 235 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 235 I C 2.798 178.807 176.117 -0.181 0.000 1.111 235 I CA 1.400 62.598 61.300 -0.170 0.000 1.382 235 I CB -0.261 37.685 38.000 -0.090 0.000 1.060 235 I HN 0.316 nan 8.210 nan 0.000 0.418 236 A N -0.607 122.116 122.820 -0.162 0.000 1.969 236 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 236 A C 2.223 179.718 177.584 -0.148 0.000 1.169 236 A CA 1.468 53.435 52.037 -0.117 0.000 0.635 236 A CB -0.452 18.500 19.000 -0.080 0.000 0.810 236 A HN 0.325 nan 8.150 nan 0.000 0.445 237 E N 0.170 120.202 120.200 -0.278 0.000 2.072 237 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 237 E C 1.772 178.233 176.600 -0.233 0.000 0.985 237 E CA 0.953 57.174 56.400 -0.298 0.000 0.801 237 E CB -0.317 29.028 29.700 -0.591 0.000 0.750 237 E HN 0.682 nan 8.360 nan 0.000 0.452 238 I N 0.529 120.909 120.570 -0.316 0.000 2.179 238 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 238 I C 2.133 178.224 176.117 -0.043 0.000 1.088 238 I CA 1.241 62.465 61.300 -0.127 0.000 1.357 238 I CB -0.280 37.641 38.000 -0.133 0.000 1.051 238 I HN 0.059 nan 8.210 nan 0.000 0.409 239 K N 1.027 121.390 120.400 -0.061 0.000 2.044 239 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 239 K C 2.124 178.771 176.600 0.079 0.000 1.049 239 K CA 1.502 57.804 56.287 0.025 0.000 0.927 239 K CB -0.156 32.364 32.500 0.032 0.000 0.713 239 K HN 0.328 nan 8.250 nan 0.000 0.443 240 K N 0.423 120.847 120.400 0.040 0.000 2.057 240 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 240 K C 2.215 178.874 176.600 0.098 0.000 1.049 240 K CA 1.416 57.739 56.287 0.060 0.000 0.931 240 K CB -0.144 32.377 32.500 0.035 0.000 0.714 240 K HN 0.169 nan 8.250 nan 0.000 0.440 241 M N 0.277 119.938 119.600 0.102 0.000 2.117 241 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 241 M C 2.293 178.750 176.300 0.262 0.000 1.065 241 M CA 1.341 56.732 55.300 0.152 0.000 1.114 241 M CB -0.251 32.422 32.600 0.122 0.000 1.361 241 M HN 0.119 nan 8.290 nan 0.000 0.408 242 M N -0.259 119.485 119.600 0.238 0.000 2.202 242 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 242 M C 1.998 178.499 176.300 0.335 0.000 1.063 242 M CA 1.433 56.957 55.300 0.373 0.000 1.097 242 M CB -1.063 31.707 32.600 0.285 0.000 1.382 242 M HN 0.313 nan 8.290 nan 0.000 0.413 243 A N -0.755 122.185 122.820 0.201 0.000 2.345 243 A HA 0.132 4.452 4.320 -0.000 0.000 0.225 243 A C 1.627 179.240 177.584 0.049 0.000 1.243 243 A CA 1.039 53.135 52.037 0.098 0.000 0.875 243 A CB -0.501 18.547 19.000 0.082 0.000 0.929 243 A HN 0.544 nan 8.150 nan 0.000 0.502 244 T N -3.999 110.612 114.554 0.095 0.000 3.130 244 T HA 0.267 4.617 4.350 -0.000 0.000 0.288 244 T C 0.225 174.977 174.700 0.087 0.000 0.936 244 T CA -0.106 62.030 62.100 0.060 0.000 0.897 244 T CB -0.854 68.058 68.868 0.073 0.000 1.178 244 T HN 0.434 nan 8.240 nan 0.000 0.543 245 Y N 1.283 121.605 120.300 0.036 0.000 2.300 245 Y HA 0.782 5.332 4.550 -0.000 0.000 0.328 245 Y C -0.040 175.874 175.900 0.023 0.000 1.270 245 Y CA -1.269 56.850 58.100 0.031 0.000 1.352 245 Y CB 0.816 39.299 38.460 0.038 0.000 1.286 245 Y HN -0.247 nan 8.280 nan 0.000 0.536 246 K N 2.745 123.184 120.400 0.065 0.000 2.164 246 K HA 0.343 4.663 4.320 -0.000 0.000 0.258 246 K C -0.754 175.859 176.600 0.022 0.000 0.951 246 K CA -0.501 55.761 56.287 -0.041 0.000 0.844 246 K CB 1.527 34.027 32.500 0.001 0.000 1.099 246 K HN 1.042 nan 8.250 nan 0.000 0.435 247 E N 0.000 120.171 120.200 -0.048 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.405 56.400 0.008 0.000 0.976 247 E CB 0.000 29.729 29.700 0.048 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440