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 2awb_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.233 58.200 0.055 0.000 1.107 1 S CB 0.000 63.243 63.200 0.072 0.000 0.593 2 R N 0.109 120.633 120.500 0.039 0.000 2.208 2 R HA 0.476 4.816 4.340 -0.000 0.000 0.131 2 R C -0.800 175.513 176.300 0.021 0.000 0.610 2 R CA 0.493 56.608 56.100 0.025 0.000 1.080 2 R CB 0.176 30.488 30.300 0.021 0.000 1.294 2 R HN 0.523 nan 8.270 nan 0.000 0.476 3 V N -0.329 119.601 119.914 0.027 0.000 3.178 3 V HA 0.915 5.035 4.120 -0.000 0.000 0.302 3 V C -1.368 174.735 176.094 0.016 0.000 1.262 3 V CA 0.167 62.474 62.300 0.013 0.000 1.030 3 V CB 2.024 33.847 31.823 -0.000 0.000 1.074 3 V HN 0.532 nan 8.190 nan 0.000 0.438 4 A N 3.210 126.020 122.820 -0.016 0.000 4.083 4 A HA 0.799 5.119 4.320 -0.000 0.000 0.082 4 A C -0.907 176.635 177.584 -0.070 0.000 1.330 4 A CA 0.136 52.147 52.037 -0.043 0.000 1.888 4 A CB 0.369 19.381 19.000 0.020 0.000 2.110 4 A HN 1.047 nan 8.150 nan 0.000 0.940 5 K N -1.884 118.487 120.400 -0.049 0.000 2.795 5 K HA 0.515 4.835 4.320 -0.000 0.000 0.303 5 K C -0.419 176.172 176.600 -0.016 0.000 1.196 5 K CA 0.562 56.822 56.287 -0.045 0.000 1.033 5 K CB 0.892 33.341 32.500 -0.086 0.000 1.375 5 K HN 1.728 nan 8.250 nan 0.000 0.420 6 A N 4.014 126.838 122.820 0.007 0.000 1.895 6 A HA 0.337 4.657 4.320 -0.000 0.000 0.198 6 A C -2.311 175.291 177.584 0.030 0.000 1.709 6 A CA 0.149 52.203 52.037 0.029 0.000 1.194 6 A CB -0.046 18.978 19.000 0.039 0.000 1.260 6 A HN 0.420 nan 8.150 nan 0.000 0.441 7 P HA 0.473 nan 4.420 nan 0.000 0.279 7 P C -1.013 176.296 177.300 0.015 0.000 1.239 7 P CA 0.012 63.125 63.100 0.021 0.000 0.789 7 P CB 1.482 33.191 31.700 0.015 0.000 0.933 8 V N 0.315 120.240 119.914 0.017 0.000 3.266 8 V HA 0.172 4.292 4.120 -0.000 0.000 0.246 8 V C 0.122 176.216 176.094 0.001 0.000 0.914 8 V CA -1.065 61.236 62.300 0.002 0.000 1.015 8 V CB 0.113 31.936 31.823 -0.001 0.000 0.975 8 V HN 0.455 nan 8.190 nan 0.000 0.512 9 V N 1.579 121.493 119.914 -0.000 0.000 3.319 9 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 9 V C 0.393 176.474 176.094 -0.021 0.000 1.094 9 V CA -0.011 62.295 62.300 0.009 0.000 1.106 9 V CB 1.685 33.513 31.823 0.008 0.000 1.099 9 V HN 0.822 nan 8.190 nan 0.000 0.476 10 V N 2.915 122.833 119.914 0.007 0.000 2.464 10 V HA 0.335 4.455 4.120 -0.000 0.000 0.255 10 V C -2.068 174.037 176.094 0.019 0.000 0.946 10 V CA -0.768 61.514 62.300 -0.029 0.000 0.988 10 V CB 0.012 31.780 31.823 -0.091 0.000 1.210 10 V HN 0.890 nan 8.190 nan 0.000 0.523 11 P HA 0.259 nan 4.420 nan 0.000 0.300 11 P C 0.464 177.767 177.300 0.004 0.000 1.294 11 P CA 0.069 63.173 63.100 0.006 0.000 0.757 11 P CB 0.463 32.158 31.700 -0.007 0.000 1.377 12 A N -0.985 121.835 122.820 0.000 0.000 2.409 12 A HA 0.396 4.716 4.320 -0.000 0.000 0.246 12 A C 1.649 179.228 177.584 -0.009 0.000 1.099 12 A CA 0.660 52.697 52.037 -0.000 0.000 0.789 12 A CB -1.542 17.456 19.000 -0.003 0.000 1.053 12 A HN 0.810 nan 8.150 nan 0.000 0.503 13 G N -1.211 107.585 108.800 -0.007 0.000 2.623 13 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.241 13 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.241 13 G C 0.535 175.425 174.900 -0.017 0.000 1.114 13 G CA 0.651 45.743 45.100 -0.013 0.000 0.682 13 G HN 1.688 nan 8.290 nan 0.000 0.524 14 V N 2.887 122.788 119.914 -0.022 0.000 2.356 14 V HA 0.204 4.324 4.120 -0.000 0.000 0.244 14 V C -0.062 176.014 176.094 -0.030 0.000 1.120 14 V CA 0.807 63.085 62.300 -0.037 0.000 1.181 14 V CB 0.204 31.994 31.823 -0.055 0.000 1.244 14 V HN 0.434 nan 8.190 nan 0.000 0.487 15 D N 3.829 124.216 120.400 -0.022 0.000 2.772 15 D HA 0.221 4.861 4.640 -0.000 0.000 0.273 15 D C 0.228 176.518 176.300 -0.016 0.000 1.233 15 D CA -0.191 53.806 54.000 -0.006 0.000 0.984 15 D CB 1.312 42.114 40.800 0.003 0.000 1.000 15 D HN 0.311 nan 8.370 nan 0.000 0.514 16 V N 1.285 121.170 119.914 -0.049 0.000 3.096 16 V HA 0.112 4.232 4.120 -0.000 0.000 0.306 16 V C 0.649 176.737 176.094 -0.009 0.000 1.088 16 V CA 0.270 62.536 62.300 -0.056 0.000 1.129 16 V CB 1.206 32.944 31.823 -0.142 0.000 1.014 16 V HN 0.334 nan 8.190 nan 0.000 0.486 17 K N 3.939 124.337 120.400 -0.003 0.000 2.546 17 K HA 0.525 4.845 4.320 -0.000 0.000 0.264 17 K C -1.633 174.973 176.600 0.010 0.000 0.937 17 K CA -0.616 55.679 56.287 0.015 0.000 0.833 17 K CB 2.392 34.899 32.500 0.013 0.000 1.378 17 K HN 0.710 nan 8.250 nan 0.000 0.432 18 I N 0.369 120.948 120.570 0.015 0.000 2.545 18 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 18 I C -1.113 175.006 176.117 0.004 0.000 1.040 18 I CA -0.639 60.666 61.300 0.007 0.000 1.068 18 I CB 2.117 40.121 38.000 0.006 0.000 1.251 18 I HN 0.546 nan 8.210 nan 0.000 0.424 19 N N 4.497 123.197 118.700 -0.000 0.000 2.841 19 N HA 0.484 5.224 4.740 -0.000 0.000 0.257 19 N C 0.485 175.991 175.510 -0.006 0.000 1.396 19 N CA 0.563 53.612 53.050 -0.001 0.000 0.823 19 N CB 1.078 39.565 38.487 0.001 0.000 1.162 19 N HN 1.155 nan 8.380 nan 0.000 0.503 20 G N 1.961 110.754 108.800 -0.011 0.000 4.825 20 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.224 20 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.224 20 G C 0.744 175.630 174.900 -0.025 0.000 1.356 20 G CA 0.933 46.023 45.100 -0.017 0.000 0.966 20 G HN 0.535 nan 8.290 nan 0.000 0.690 21 Q N -0.640 119.150 119.800 -0.017 0.000 2.534 21 Q HA 0.407 4.747 4.340 -0.000 0.000 0.252 21 Q C 1.112 177.110 176.000 -0.003 0.000 0.850 21 Q CA 0.320 56.113 55.803 -0.016 0.000 0.974 21 Q CB 1.148 29.881 28.738 -0.007 0.000 1.205 21 Q HN 0.435 nan 8.270 nan 0.000 0.593 22 V N 3.519 123.433 119.914 0.000 0.000 2.901 22 V HA -0.023 4.097 4.120 -0.000 0.000 0.307 22 V C 0.221 176.318 176.094 0.005 0.000 1.084 22 V CA 0.752 63.056 62.300 0.005 0.000 1.184 22 V CB 0.228 32.054 31.823 0.004 0.000 0.941 22 V HN 0.271 nan 8.190 nan 0.000 0.493 23 I N 0.929 121.504 120.570 0.009 0.000 2.529 23 I HA 0.546 4.716 4.170 -0.000 0.000 0.284 23 I C -0.435 175.684 176.117 0.004 0.000 1.088 23 I CA -0.402 60.902 61.300 0.006 0.000 1.062 23 I CB 1.892 39.898 38.000 0.010 0.000 1.218 23 I HN 0.440 nan 8.210 nan 0.000 0.442 24 T N 6.677 121.232 114.554 0.001 0.000 2.771 24 T HA 0.643 4.993 4.350 -0.000 0.000 0.281 24 T C -0.290 174.406 174.700 -0.006 0.000 0.982 24 T CA -0.364 61.737 62.100 0.001 0.000 0.978 24 T CB 2.049 70.918 68.868 0.003 0.000 0.930 24 T HN 0.575 nan 8.240 nan 0.000 0.447 25 I N 2.134 122.700 120.570 -0.007 0.000 2.910 25 I HA 0.629 4.799 4.170 -0.000 0.000 0.310 25 I C -0.617 175.493 176.117 -0.012 0.000 1.043 25 I CA -0.948 60.342 61.300 -0.016 0.000 1.053 25 I CB 1.676 39.663 38.000 -0.023 0.000 1.242 25 I HN 0.518 nan 8.210 nan 0.000 0.452 26 K N 2.455 122.845 120.400 -0.016 0.000 2.439 26 K HA 0.878 5.198 4.320 -0.000 0.000 0.260 26 K C -0.982 175.607 176.600 -0.018 0.000 1.032 26 K CA -0.910 55.369 56.287 -0.012 0.000 0.882 26 K CB 2.232 34.728 32.500 -0.007 0.000 1.420 26 K HN 0.856 nan 8.250 nan 0.000 0.455 27 G N 0.111 108.902 108.800 -0.016 0.000 2.359 27 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.293 27 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.293 27 G C -0.392 174.497 174.900 -0.019 0.000 1.300 27 G CA -0.849 44.239 45.100 -0.020 0.000 0.888 27 G HN 0.443 nan 8.290 nan 0.000 0.541 28 K N -0.428 119.958 120.400 -0.023 0.000 2.189 28 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 28 K C 1.921 178.509 176.600 -0.021 0.000 1.046 28 K CA 2.058 58.332 56.287 -0.022 0.000 0.928 28 K CB -0.088 32.396 32.500 -0.028 0.000 0.720 28 K HN 0.438 nan 8.250 nan 0.000 0.458 29 N N -0.941 117.744 118.700 -0.026 0.000 2.220 29 N HA 0.002 4.742 4.740 -0.000 0.000 0.193 29 N C 0.716 176.222 175.510 -0.007 0.000 1.052 29 N CA 0.804 53.842 53.050 -0.019 0.000 0.898 29 N CB 0.417 38.886 38.487 -0.030 0.000 1.080 29 N HN 0.174 nan 8.380 nan 0.000 0.467 30 G N -0.739 108.058 108.800 -0.005 0.000 2.731 30 G HA2 0.392 4.352 3.960 -0.000 0.000 0.309 30 G HA3 0.392 4.352 3.960 -0.000 0.000 0.309 30 G C -1.747 173.154 174.900 0.002 0.000 1.273 30 G CA -0.431 44.670 45.100 0.002 0.000 0.798 30 G HN 0.128 nan 8.290 nan 0.000 0.509 31 E N 0.575 120.778 120.200 0.005 0.000 2.073 31 E HA 0.579 4.929 4.350 -0.000 0.000 0.269 31 E C -0.559 176.047 176.600 0.009 0.000 0.917 31 E CA -0.108 56.295 56.400 0.005 0.000 0.757 31 E CB 1.225 30.927 29.700 0.004 0.000 1.111 31 E HN 0.354 nan 8.360 nan 0.000 0.410 32 L N 2.553 123.781 121.223 0.009 0.000 2.362 32 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 32 L C -0.068 176.808 176.870 0.011 0.000 0.998 32 L CA -0.809 54.040 54.840 0.014 0.000 0.820 32 L CB 1.976 44.047 42.059 0.021 0.000 1.270 32 L HN 0.390 nan 8.230 nan 0.000 0.415 33 T N 0.477 115.039 114.554 0.012 0.000 2.910 33 T HA 0.707 5.057 4.350 -0.000 0.000 0.287 33 T C -0.424 174.285 174.700 0.015 0.000 1.050 33 T CA -0.922 61.184 62.100 0.011 0.000 1.011 33 T CB 2.415 71.289 68.868 0.010 0.000 1.195 33 T HN 0.617 nan 8.240 nan 0.000 0.540 34 R N 0.939 121.448 120.500 0.016 0.000 2.980 34 R HA 0.172 4.512 4.340 -0.000 0.000 0.211 34 R C -0.788 175.527 176.300 0.024 0.000 1.542 34 R CA -0.142 55.970 56.100 0.020 0.000 0.924 34 R CB 0.191 30.505 30.300 0.022 0.000 1.492 34 R HN 0.852 nan 8.270 nan 0.000 0.436 35 T N 4.033 118.599 114.554 0.021 0.000 2.793 35 T HA 0.189 4.539 4.350 -0.000 0.000 0.289 35 T C 0.713 175.434 174.700 0.035 0.000 0.956 35 T CA -0.040 62.073 62.100 0.023 0.000 1.177 35 T CB -0.064 68.814 68.868 0.016 0.000 0.897 35 T HN 0.323 nan 8.240 nan 0.000 0.533 36 L N 4.917 126.171 121.223 0.052 0.000 2.506 36 L HA 0.347 4.687 4.340 -0.000 0.000 0.199 36 L C 1.437 178.354 176.870 0.078 0.000 1.178 36 L CA -0.394 54.498 54.840 0.086 0.000 0.868 36 L CB -0.174 41.983 42.059 0.163 0.000 1.451 36 L HN 0.636 nan 8.230 nan 0.000 0.526 37 N N -0.320 118.451 118.700 0.118 0.000 2.229 37 N HA -0.010 4.730 4.740 -0.000 0.000 0.242 37 N C 0.399 175.947 175.510 0.064 0.000 1.327 37 N CA -0.137 52.968 53.050 0.092 0.000 0.896 37 N CB 0.081 38.644 38.487 0.126 0.000 1.129 37 N HN 0.475 nan 8.380 nan 0.000 0.490 38 D N -0.311 120.114 120.400 0.041 0.000 2.110 38 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 38 D C 1.752 178.047 176.300 -0.008 0.000 0.975 38 D CA 1.263 55.269 54.000 0.010 0.000 0.839 38 D CB -0.664 40.135 40.800 -0.002 0.000 0.996 38 D HN 0.537 nan 8.370 nan 0.000 0.464 39 A N 1.570 124.395 122.820 0.008 0.000 1.986 39 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 39 A C 1.343 178.869 177.584 -0.096 0.000 1.171 39 A CA 0.473 52.502 52.037 -0.013 0.000 0.640 39 A CB -0.785 18.240 19.000 0.043 0.000 0.811 39 A HN 0.122 nan 8.150 nan 0.000 0.451 40 V N 0.652 120.499 119.914 -0.112 0.000 2.839 40 V HA -0.131 3.989 4.120 -0.000 0.000 0.296 40 V C 0.159 176.005 176.094 -0.413 0.000 1.239 40 V CA 1.403 63.426 62.300 -0.463 0.000 1.349 40 V CB -0.485 31.262 31.823 -0.126 0.000 0.852 40 V HN 0.626 nan 8.190 nan 0.000 0.504 41 E N 2.751 122.592 120.200 -0.599 0.000 3.074 41 E HA 0.387 4.737 4.350 -0.000 0.000 0.287 41 E C -0.825 175.607 176.600 -0.279 0.000 1.194 41 E CA -0.250 55.964 56.400 -0.310 0.000 0.836 41 E CB 1.874 31.449 29.700 -0.207 0.000 1.468 41 E HN 0.502 nan 8.360 nan 0.000 0.383 42 V N 1.774 121.566 119.914 -0.203 0.000 2.617 42 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 42 V C -0.247 175.830 176.094 -0.028 0.000 1.048 42 V CA 0.082 62.328 62.300 -0.089 0.000 0.964 42 V CB 1.421 33.229 31.823 -0.026 0.000 1.004 42 V HN 0.406 nan 8.190 nan 0.000 0.466 43 K N 2.513 122.924 120.400 0.018 0.000 1.790 43 K HA 0.508 4.828 4.320 -0.000 0.000 0.263 43 K C -1.479 175.208 176.600 0.144 0.000 0.838 43 K CA -0.625 55.695 56.287 0.055 0.000 0.662 43 K CB 1.539 34.059 32.500 0.035 0.000 2.216 43 K HN 0.905 nan 8.250 nan 0.000 0.769 44 H N -0.495 118.575 119.070 -0.000 0.000 3.174 44 H HA 0.271 4.827 4.556 -0.000 0.000 0.307 44 H C -0.677 174.653 175.328 0.003 0.000 1.116 44 H CA 0.141 56.191 56.048 0.004 0.000 1.489 44 H CB 1.266 31.030 29.762 0.003 0.000 2.104 44 H HN 0.660 nan 8.280 nan 0.000 0.414 45 A N 3.027 125.743 122.820 -0.174 0.000 2.618 45 A HA -0.047 4.273 4.320 -0.000 0.000 0.199 45 A C 1.366 178.632 177.584 -0.531 0.000 1.666 45 A CA 1.362 53.262 52.037 -0.228 0.000 0.621 45 A CB -0.292 18.652 19.000 -0.094 0.000 1.172 45 A HN 0.788 nan 8.150 nan 0.000 0.489 46 D N -3.304 116.862 120.400 -0.390 0.000 2.482 46 D HA 0.046 4.686 4.640 -0.000 0.000 0.251 46 D C 0.672 176.918 176.300 -0.090 0.000 1.073 46 D CA 0.531 54.317 54.000 -0.357 0.000 0.892 46 D CB 0.351 41.074 40.800 -0.129 0.000 1.202 46 D HN 0.441 nan 8.370 nan 0.000 0.496 47 N N -0.567 118.198 118.700 0.110 0.000 2.631 47 N HA -0.032 4.708 4.740 -0.000 0.000 0.255 47 N C 0.609 176.278 175.510 0.266 0.000 1.037 47 N CA 0.121 53.341 53.050 0.283 0.000 0.919 47 N CB 0.256 38.811 38.487 0.113 0.000 1.708 47 N HN -0.025 nan 8.380 nan 0.000 0.530 48 T N 2.383 117.042 114.554 0.175 0.000 2.884 48 T HA 0.537 4.887 4.350 -0.000 0.000 0.298 48 T C 0.007 174.822 174.700 0.191 0.000 0.998 48 T CA -0.223 61.958 62.100 0.134 0.000 1.124 48 T CB 0.178 69.095 68.868 0.082 0.000 0.931 48 T HN -0.026 nan 8.240 nan 0.000 0.531 49 L N 3.561 124.852 121.223 0.112 0.000 2.331 49 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 49 L C 0.233 177.152 176.870 0.082 0.000 1.015 49 L CA -0.893 54.005 54.840 0.097 0.000 0.807 49 L CB 2.246 44.311 42.059 0.011 0.000 1.293 49 L HN 0.642 nan 8.230 nan 0.000 0.451 50 T N 0.279 114.882 114.554 0.082 0.000 3.435 50 T HA 0.265 4.615 4.350 -0.000 0.000 0.344 50 T C -0.838 173.923 174.700 0.102 0.000 1.211 50 T CA -0.541 61.617 62.100 0.095 0.000 1.104 50 T CB 1.013 69.933 68.868 0.087 0.000 1.196 50 T HN 0.305 nan 8.240 nan 0.000 0.471 51 F N 2.156 122.103 119.950 -0.005 0.000 2.532 51 F HA 0.549 5.076 4.527 -0.000 0.000 0.323 51 F C 0.801 176.612 175.800 0.018 0.000 1.234 51 F CA 0.481 58.473 58.000 -0.013 0.000 1.323 51 F CB 0.552 39.517 39.000 -0.059 0.000 1.183 51 F HN 0.609 nan 8.300 nan 0.000 0.589 52 G N 3.728 111.858 108.800 -1.116 0.000 3.003 52 G HA2 0.476 4.436 3.960 -0.000 0.000 0.293 52 G HA3 0.476 4.436 3.960 -0.000 0.000 0.293 52 G C -3.274 171.296 174.900 -0.550 0.000 1.553 52 G CA -1.349 43.416 45.100 -0.558 0.000 1.078 52 G HN 0.362 nan 8.290 nan 0.000 0.550 53 P HA 0.279 nan 4.420 nan 0.000 0.287 53 P C 0.946 178.365 177.300 0.197 0.000 1.307 53 P CA -0.564 62.745 63.100 0.348 0.000 0.777 53 P CB 1.769 33.888 31.700 0.698 0.000 0.883 54 R N 2.033 122.597 120.500 0.107 0.000 2.174 54 R HA -0.154 4.186 4.340 -0.000 0.000 0.253 54 R C 0.461 176.843 176.300 0.137 0.000 1.165 54 R CA 1.952 58.095 56.100 0.070 0.000 0.984 54 R CB -0.119 30.187 30.300 0.011 0.000 0.873 54 R HN 0.602 nan 8.270 nan 0.000 0.456 55 D N -5.081 115.459 120.400 0.233 0.000 2.808 55 D HA 0.141 4.781 4.640 -0.000 0.000 0.294 55 D C -0.818 175.677 176.300 0.324 0.000 1.278 55 D CA 0.009 54.174 54.000 0.275 0.000 0.756 55 D CB 0.105 41.129 40.800 0.374 0.000 1.271 55 D HN -0.038 nan 8.370 nan 0.000 0.425 56 G N 0.944 109.823 108.800 0.131 0.000 3.284 56 G HA2 0.246 4.206 3.960 -0.000 0.000 0.251 56 G HA3 0.246 4.206 3.960 -0.000 0.000 0.251 56 G C -0.709 174.205 174.900 0.023 0.000 0.913 56 G CA 0.330 45.423 45.100 -0.012 0.000 1.947 56 G HN 0.190 nan 8.290 nan 0.000 0.635 57 Y N 0.058 120.409 120.300 0.085 0.000 2.320 57 Y HA 0.439 4.989 4.550 -0.000 0.000 0.324 57 Y C 1.525 177.496 175.900 0.118 0.000 1.190 57 Y CA -0.066 58.081 58.100 0.080 0.000 1.215 57 Y CB 1.682 40.191 38.460 0.082 0.000 1.221 57 Y HN 0.300 nan 8.280 nan 0.000 0.486 58 A N 1.640 124.580 122.820 0.201 0.000 1.862 58 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 58 A C 1.598 179.300 177.584 0.196 0.000 1.251 58 A CA 2.257 54.395 52.037 0.168 0.000 0.673 58 A CB -0.813 18.255 19.000 0.113 0.000 0.843 58 A HN 0.848 nan 8.150 nan 0.000 0.458 59 D N -0.363 120.137 120.400 0.167 0.000 2.387 59 D HA 0.090 4.730 4.640 -0.000 0.000 0.257 59 D C 1.293 177.683 176.300 0.149 0.000 1.198 59 D CA 0.905 54.981 54.000 0.127 0.000 0.945 59 D CB -0.272 40.584 40.800 0.093 0.000 0.907 59 D HN 0.511 nan 8.370 nan 0.000 0.518 60 G N -1.111 107.830 108.800 0.234 0.000 2.739 60 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.200 60 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.200 60 G C 1.332 176.439 174.900 0.346 0.000 1.069 60 G CA -0.306 44.959 45.100 0.275 0.000 0.768 60 G HN 0.297 nan 8.290 nan 0.000 0.565 61 W N 1.573 122.934 121.300 0.101 0.000 2.444 61 W HA 0.080 4.740 4.660 -0.000 0.000 0.308 61 W C 2.482 178.993 176.519 -0.013 0.000 1.183 61 W CA 1.156 58.540 57.345 0.065 0.000 1.340 61 W CB 0.205 29.698 29.460 0.054 0.000 1.138 61 W HN 0.253 nan 8.180 nan 0.000 0.510 62 A N 0.166 122.969 122.820 -0.028 0.000 2.019 62 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 62 A C 1.619 179.047 177.584 -0.260 0.000 1.164 62 A CA 1.688 53.620 52.037 -0.176 0.000 0.644 62 A CB -0.844 18.127 19.000 -0.048 0.000 0.805 62 A HN 0.393 nan 8.150 nan 0.000 0.449 63 Q N -0.489 119.195 119.800 -0.193 0.000 2.439 63 Q HA 0.030 4.370 4.340 -0.000 0.000 0.211 63 Q C 1.956 177.544 176.000 -0.686 0.000 0.978 63 Q CA 1.230 56.884 55.803 -0.249 0.000 0.897 63 Q CB -0.523 28.191 28.738 -0.041 0.000 0.956 63 Q HN 0.677 nan 8.270 nan 0.000 0.483 64 A N -0.917 121.370 122.820 -0.887 0.000 1.855 64 A HA 0.095 4.415 4.320 -0.000 0.000 0.213 64 A C 2.189 179.252 177.584 -0.867 0.000 1.195 64 A CA 1.161 52.328 52.037 -1.449 0.000 0.610 64 A CB -1.141 17.230 19.000 -1.048 0.000 0.837 64 A HN 0.448 nan 8.150 nan 0.000 0.444 65 G N -0.470 107.972 108.800 -0.596 0.000 2.553 65 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 65 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 65 G C 1.540 176.262 174.900 -0.296 0.000 1.195 65 G CA 1.801 46.675 45.100 -0.377 0.000 0.779 65 G HN 0.407 nan 8.290 nan 0.000 0.577 66 T N 1.236 115.627 114.554 -0.272 0.000 2.946 66 T HA 0.090 4.440 4.350 -0.000 0.000 0.271 66 T C 2.537 177.123 174.700 -0.189 0.000 1.104 66 T CA 1.468 63.455 62.100 -0.189 0.000 1.114 66 T CB -0.178 68.600 68.868 -0.150 0.000 0.867 66 T HN 0.444 nan 8.240 nan 0.000 0.513 67 A N 1.587 124.223 122.820 -0.307 0.000 1.871 67 A HA 0.131 4.451 4.320 -0.000 0.000 0.211 67 A C 2.219 179.733 177.584 -0.117 0.000 1.207 67 A CA 0.402 52.310 52.037 -0.215 0.000 0.620 67 A CB -0.332 18.448 19.000 -0.368 0.000 0.860 67 A HN 0.329 nan 8.150 nan 0.000 0.450 68 R N 0.000 120.394 120.500 -0.178 0.000 2.316 68 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 68 R C 1.946 178.213 176.300 -0.054 0.000 1.137 68 R CA 0.965 57.024 56.100 -0.068 0.000 1.012 68 R CB -0.308 29.936 30.300 -0.093 0.000 0.859 68 R HN 0.537 nan 8.270 nan 0.000 0.474 69 A N 0.240 123.014 122.820 -0.076 0.000 1.901 69 A HA 0.019 4.339 4.320 -0.000 0.000 0.210 69 A C 1.820 179.391 177.584 -0.022 0.000 1.208 69 A CA 0.192 52.200 52.037 -0.048 0.000 0.644 69 A CB -0.126 18.835 19.000 -0.064 0.000 0.863 69 A HN 0.062 nan 8.150 nan 0.000 0.454 70 L N 0.653 121.860 121.223 -0.028 0.000 1.990 70 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 70 L C 2.605 179.483 176.870 0.013 0.000 1.072 70 L CA 2.031 56.868 54.840 -0.005 0.000 0.755 70 L CB -1.004 41.050 42.059 -0.009 0.000 0.889 70 L HN 0.502 nan 8.230 nan 0.000 0.432 71 L N -1.464 119.767 121.223 0.013 0.000 2.012 71 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 71 L C 2.312 179.187 176.870 0.008 0.000 1.073 71 L CA 2.113 56.962 54.840 0.015 0.000 0.748 71 L CB -1.277 40.795 42.059 0.021 0.000 0.891 71 L HN 0.471 nan 8.230 nan 0.000 0.431 72 N N 0.476 119.179 118.700 0.005 0.000 2.094 72 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 72 N C 1.858 177.379 175.510 0.018 0.000 1.023 72 N CA 1.804 54.856 53.050 0.002 0.000 0.857 72 N CB 0.030 38.517 38.487 0.000 0.000 1.013 72 N HN 0.329 nan 8.380 nan 0.000 0.426 73 S N 0.659 116.386 115.700 0.046 0.000 2.399 73 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 73 S C 1.960 176.623 174.600 0.105 0.000 1.022 73 S CA 1.079 59.345 58.200 0.110 0.000 0.983 73 S CB -0.154 63.124 63.200 0.130 0.000 0.803 73 S HN 0.395 nan 8.310 nan 0.000 0.480 74 M N 0.696 120.331 119.600 0.058 0.000 2.159 74 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 74 M C 2.046 178.345 176.300 -0.001 0.000 1.063 74 M CA 1.172 56.495 55.300 0.039 0.000 1.110 74 M CB -0.674 31.938 32.600 0.021 0.000 1.374 74 M HN 0.160 nan 8.290 nan 0.000 0.411 75 V N 0.592 120.495 119.914 -0.018 0.000 2.323 75 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 75 V C 2.165 178.212 176.094 -0.079 0.000 1.041 75 V CA 1.532 63.803 62.300 -0.047 0.000 1.025 75 V CB -0.530 31.264 31.823 -0.048 0.000 0.656 75 V HN 0.436 nan 8.190 nan 0.000 0.451 76 I N 1.006 121.528 120.570 -0.080 0.000 2.567 76 I HA -0.111 4.059 4.170 -0.000 0.000 0.257 76 I C 2.385 178.281 176.117 -0.368 0.000 1.184 76 I CA 1.439 62.642 61.300 -0.161 0.000 1.451 76 I CB -0.746 37.200 38.000 -0.088 0.000 1.089 76 I HN 0.394 nan 8.210 nan 0.000 0.441 77 G N 0.241 108.868 108.800 -0.288 0.000 2.408 77 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.213 77 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.213 77 G C 1.688 176.452 174.900 -0.227 0.000 1.177 77 G CA 0.507 45.366 45.100 -0.401 0.000 0.802 77 G HN 0.223 nan 8.290 nan 0.000 0.533 78 V N 0.606 120.452 119.914 -0.114 0.000 2.469 78 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 78 V C 2.855 178.895 176.094 -0.091 0.000 1.064 78 V CA 2.860 65.114 62.300 -0.076 0.000 1.066 78 V CB -0.131 31.663 31.823 -0.047 0.000 0.667 78 V HN 0.452 nan 8.190 nan 0.000 0.461 79 T N -1.617 112.866 114.554 -0.119 0.000 2.976 79 T HA -0.063 4.287 4.350 -0.000 0.000 0.257 79 T C 1.812 176.439 174.700 -0.122 0.000 1.051 79 T CA 1.331 63.370 62.100 -0.103 0.000 1.141 79 T CB -0.084 68.730 68.868 -0.091 0.000 0.881 79 T HN 0.720 nan 8.240 nan 0.000 0.461 80 E N 0.375 120.460 120.200 -0.191 0.000 2.099 80 E HA 0.214 4.564 4.350 -0.000 0.000 0.191 80 E C 0.698 177.193 176.600 -0.175 0.000 0.962 80 E CA 0.893 57.176 56.400 -0.195 0.000 0.826 80 E CB 0.112 29.645 29.700 -0.278 0.000 0.788 80 E HN 0.537 nan 8.360 nan 0.000 0.461 81 G N 1.498 110.159 108.800 -0.232 0.000 3.391 81 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.683 81 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.683 81 G C -0.725 174.116 174.900 -0.098 0.000 1.071 81 G CA -0.203 44.824 45.100 -0.120 0.000 0.904 81 G HN 0.109 nan 8.290 nan 0.000 0.452 82 F N 1.295 121.242 119.950 -0.005 0.000 2.443 82 F HA 0.712 5.239 4.527 -0.000 0.000 0.353 82 F C 1.165 176.963 175.800 -0.002 0.000 1.101 82 F CA 0.436 58.433 58.000 -0.006 0.000 1.226 82 F CB 1.983 40.978 39.000 -0.007 0.000 1.140 82 F HN 0.528 nan 8.300 nan 0.000 0.557 83 T N 4.315 119.051 114.554 0.304 0.000 2.906 83 T HA 0.585 4.935 4.350 -0.000 0.000 0.295 83 T C -1.431 173.326 174.700 0.095 0.000 1.075 83 T CA -0.665 61.523 62.100 0.147 0.000 1.005 83 T CB 1.299 70.228 68.868 0.101 0.000 1.136 83 T HN 0.531 nan 8.240 nan 0.000 0.498 84 K N 2.529 122.961 120.400 0.054 0.000 2.592 84 K HA 0.376 4.696 4.320 -0.000 0.000 0.259 84 K C -1.947 174.683 176.600 0.049 0.000 0.937 84 K CA -0.598 55.701 56.287 0.020 0.000 0.874 84 K CB 1.551 34.030 32.500 -0.034 0.000 1.339 84 K HN 0.763 nan 8.250 nan 0.000 0.425 85 K N 2.211 122.647 120.400 0.060 0.000 2.469 85 K HA 0.696 5.016 4.320 -0.000 0.000 0.254 85 K C -0.784 175.885 176.600 0.115 0.000 0.939 85 K CA -0.859 55.475 56.287 0.078 0.000 0.812 85 K CB 1.100 33.633 32.500 0.056 0.000 1.301 85 K HN 0.272 nan 8.250 nan 0.000 0.433 86 L N -0.328 120.963 121.223 0.113 0.000 2.301 86 L HA 0.639 4.979 4.340 -0.000 0.000 0.264 86 L C -0.372 176.532 176.870 0.056 0.000 1.016 86 L CA -0.852 54.054 54.840 0.110 0.000 0.821 86 L CB 1.510 43.623 42.059 0.090 0.000 1.346 86 L HN 0.781 nan 8.230 nan 0.000 0.429 87 Q N 0.642 120.465 119.800 0.037 0.000 2.394 87 Q HA 0.713 5.053 4.340 -0.000 0.000 0.273 87 Q C -1.914 174.094 176.000 0.013 0.000 1.089 87 Q CA -0.790 55.026 55.803 0.023 0.000 0.812 87 Q CB 2.172 30.921 28.738 0.018 0.000 1.353 87 Q HN 0.567 nan 8.270 nan 0.000 0.438 88 L N 3.146 124.382 121.223 0.023 0.000 2.307 88 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 88 L C -0.803 176.059 176.870 -0.013 0.000 1.023 88 L CA -0.557 54.312 54.840 0.049 0.000 0.810 88 L CB 1.807 43.933 42.059 0.113 0.000 1.231 88 L HN 0.501 nan 8.230 nan 0.000 0.423 89 V N -0.022 119.826 119.914 -0.109 0.000 2.709 89 V HA 1.095 5.215 4.120 -0.000 0.000 0.308 89 V C -0.061 175.647 176.094 -0.643 0.000 1.062 89 V CA -0.425 61.728 62.300 -0.245 0.000 0.901 89 V CB 1.275 32.998 31.823 -0.167 0.000 1.003 89 V HN 1.021 nan 8.190 nan 0.000 0.425 90 G N 1.554 109.981 108.800 -0.621 0.000 2.521 90 G HA2 0.340 4.300 3.960 -0.000 0.000 0.589 90 G HA3 0.340 4.300 3.960 -0.000 0.000 0.589 90 G C -0.950 173.680 174.900 -0.451 0.000 1.501 90 G CA -0.210 44.372 45.100 -0.865 0.000 0.887 90 G HN 1.796 nan 8.290 nan 0.000 0.654 91 V N 2.952 122.770 119.914 -0.159 0.000 2.788 91 V HA 0.431 4.551 4.120 -0.000 0.000 0.307 91 V C 1.864 178.075 176.094 0.196 0.000 1.069 91 V CA 2.895 65.205 62.300 0.017 0.000 1.173 91 V CB 1.024 32.856 31.823 0.015 0.000 0.925 91 V HN 2.999 nan 8.190 nan 0.000 0.492 92 G N 4.587 113.474 108.800 0.145 0.000 2.458 92 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.237 92 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.237 92 G C 0.032 175.026 174.900 0.156 0.000 1.113 92 G CA 0.429 45.608 45.100 0.132 0.000 0.655 92 G HN 0.952 nan 8.290 nan 0.000 0.513 93 Y N 2.525 122.789 120.300 -0.060 0.000 2.810 93 Y HA 0.497 5.047 4.550 -0.000 0.000 0.332 93 Y C 1.450 177.321 175.900 -0.048 0.000 1.243 93 Y CA 0.237 58.297 58.100 -0.066 0.000 1.537 93 Y CB 0.331 38.750 38.460 -0.067 0.000 1.265 93 Y HN 0.295 nan 8.280 nan 0.000 0.572 94 R N 1.107 121.644 120.500 0.061 0.000 2.947 94 R HA 0.924 5.264 4.340 -0.000 0.000 0.253 94 R C -1.133 175.174 176.300 0.012 0.000 1.208 94 R CA -1.340 54.779 56.100 0.031 0.000 1.012 94 R CB 1.632 31.935 30.300 0.005 0.000 1.267 94 R HN 0.598 nan 8.270 nan 0.000 0.473 95 A N -0.265 122.558 122.820 0.006 0.000 2.572 95 A HA 0.892 5.212 4.320 -0.000 0.000 0.295 95 A C -1.666 175.915 177.584 -0.004 0.000 1.072 95 A CA 0.000 52.036 52.037 -0.001 0.000 0.691 95 A CB 2.077 21.081 19.000 0.007 0.000 1.291 95 A HN 0.850 nan 8.150 nan 0.000 0.404 96 A N -0.022 122.794 122.820 -0.008 0.000 2.590 96 A HA 0.674 4.994 4.320 -0.000 0.000 0.294 96 A C -1.600 175.980 177.584 -0.007 0.000 1.046 96 A CA -0.229 51.804 52.037 -0.006 0.000 0.684 96 A CB 0.672 19.667 19.000 -0.007 0.000 1.279 96 A HN 1.868 nan 8.150 nan 0.000 0.415 97 V N 0.686 120.598 119.914 -0.003 0.000 3.049 97 V HA 0.755 4.875 4.120 -0.000 0.000 0.309 97 V C -0.157 175.935 176.094 -0.003 0.000 1.148 97 V CA -0.630 61.668 62.300 -0.003 0.000 0.990 97 V CB 2.361 34.184 31.823 0.001 0.000 1.039 97 V HN 0.972 nan 8.190 nan 0.000 0.430 98 K N 1.487 121.884 120.400 -0.004 0.000 3.262 98 K HA 0.520 4.840 4.320 -0.000 0.000 0.166 98 K C 0.520 177.116 176.600 -0.005 0.000 1.091 98 K CA 0.615 56.900 56.287 -0.004 0.000 0.798 98 K CB 0.456 32.954 32.500 -0.004 0.000 0.953 98 K HN 1.259 nan 8.250 nan 0.000 0.588 99 G N 1.942 110.739 108.800 -0.004 0.000 3.594 99 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.285 99 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.285 99 G C 0.483 175.378 174.900 -0.009 0.000 1.551 99 G CA 0.484 45.581 45.100 -0.005 0.000 1.061 99 G HN 0.527 nan 8.290 nan 0.000 0.624 100 N N 0.595 119.286 118.700 -0.016 0.000 2.418 100 N HA 0.270 5.010 4.740 -0.000 0.000 0.199 100 N C 1.042 176.532 175.510 -0.033 0.000 1.044 100 N CA 0.767 53.800 53.050 -0.028 0.000 0.943 100 N CB -0.147 38.317 38.487 -0.037 0.000 1.154 100 N HN 0.990 nan 8.380 nan 0.000 0.467 101 V N 1.952 121.848 119.914 -0.030 0.000 2.620 101 V HA -0.036 4.084 4.120 -0.000 0.000 0.250 101 V C 0.424 176.508 176.094 -0.017 0.000 0.990 101 V CA 0.359 62.644 62.300 -0.025 0.000 1.196 101 V CB -1.282 30.534 31.823 -0.013 0.000 1.075 101 V HN 0.307 nan 8.190 nan 0.000 0.473 102 I N 4.728 125.288 120.570 -0.017 0.000 2.270 102 I HA 0.156 4.326 4.170 -0.000 0.000 0.300 102 I C 1.050 177.150 176.117 -0.028 0.000 1.186 102 I CA -0.011 61.281 61.300 -0.015 0.000 1.431 102 I CB -0.382 37.615 38.000 -0.005 0.000 1.485 102 I HN 0.827 nan 8.210 nan 0.000 0.650 103 N N 6.716 125.404 118.700 -0.019 0.000 2.292 103 N HA -0.062 4.678 4.740 -0.000 0.000 0.258 103 N C -1.255 174.233 175.510 -0.037 0.000 1.261 103 N CA 0.578 53.617 53.050 -0.019 0.000 0.845 103 N CB 0.641 39.123 38.487 -0.008 0.000 1.064 103 N HN 0.500 nan 8.380 nan 0.000 0.471 104 L N 2.709 123.905 121.223 -0.045 0.000 2.376 104 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 104 L C -0.405 176.436 176.870 -0.048 0.000 0.987 104 L CA -0.405 54.394 54.840 -0.068 0.000 0.828 104 L CB 1.551 43.528 42.059 -0.137 0.000 1.249 104 L HN 0.460 nan 8.230 nan 0.000 0.409 105 S N 5.069 120.723 115.700 -0.076 0.000 2.475 105 S HA 0.400 4.870 4.470 -0.000 0.000 0.249 105 S C 1.092 175.549 174.600 -0.238 0.000 1.298 105 S CA -0.427 57.711 58.200 -0.104 0.000 1.125 105 S CB 0.640 63.800 63.200 -0.066 0.000 1.054 105 S HN 0.476 nan 8.310 nan 0.000 0.484 106 L N 1.408 122.390 121.223 -0.401 0.000 2.187 106 L HA 0.445 4.785 4.340 -0.000 0.000 0.197 106 L C 1.876 178.079 176.870 -1.110 0.000 1.090 106 L CA 0.571 54.907 54.840 -0.840 0.000 0.781 106 L CB -0.113 41.461 42.059 -0.809 0.000 0.956 106 L HN 0.684 nan 8.230 nan 0.000 0.463 107 G N -2.064 106.190 108.800 -0.911 0.000 4.694 107 G HA2 0.131 4.091 3.960 -0.000 0.000 0.218 107 G HA3 0.131 4.091 3.960 -0.000 0.000 0.218 107 G C -0.248 174.432 174.900 -0.367 0.000 0.652 107 G CA -0.478 44.267 45.100 -0.591 0.000 0.904 107 G HN -0.066 nan 8.290 nan 0.000 0.667 108 F N 1.515 121.428 119.950 -0.062 0.000 2.348 108 F HA 0.512 5.039 4.527 -0.000 0.000 0.308 108 F C 2.140 177.964 175.800 0.039 0.000 1.175 108 F CA -0.265 57.734 58.000 -0.002 0.000 1.080 108 F CB 0.676 39.684 39.000 0.013 0.000 1.341 108 F HN 0.025 nan 8.300 nan 0.000 0.518 109 S N -0.511 115.377 115.700 0.312 0.000 2.348 109 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 109 S C 0.235 175.072 174.600 0.397 0.000 1.033 109 S CA 1.237 59.622 58.200 0.309 0.000 1.010 109 S CB -0.739 62.652 63.200 0.318 0.000 0.891 109 S HN 0.592 nan 8.310 nan 0.000 0.442 110 H N 2.025 121.159 119.070 0.107 0.000 2.572 110 H HA 0.673 5.229 4.556 -0.000 0.000 0.359 110 H C -2.402 172.996 175.328 0.116 0.000 1.134 110 H CA -2.069 54.028 56.048 0.081 0.000 1.187 110 H CB 1.051 30.846 29.762 0.055 0.000 1.597 110 H HN 0.297 nan 8.280 nan 0.000 0.524 111 P HA 0.223 nan 4.420 nan 0.000 0.275 111 P C -0.481 176.906 177.300 0.145 0.000 1.266 111 P CA -0.412 62.764 63.100 0.128 0.000 0.793 111 P CB 1.183 32.909 31.700 0.044 0.000 1.074 112 V N -3.556 116.429 119.914 0.118 0.000 3.119 112 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 112 V C -1.226 174.892 176.094 0.040 0.000 1.259 112 V CA -0.832 61.531 62.300 0.106 0.000 1.067 112 V CB 2.234 34.164 31.823 0.179 0.000 1.123 112 V HN 0.449 nan 8.190 nan 0.000 0.463 113 D N 0.665 121.090 120.400 0.043 0.000 2.358 113 D HA 0.244 4.884 4.640 -0.000 0.000 0.253 113 D C -1.193 175.130 176.300 0.037 0.000 1.288 113 D CA -0.126 53.883 54.000 0.016 0.000 0.950 113 D CB 1.022 41.832 40.800 0.017 0.000 1.197 113 D HN 0.868 nan 8.370 nan 0.000 0.550 114 H N 1.630 120.622 119.070 -0.131 0.000 2.878 114 H HA 0.077 4.633 4.556 -0.000 0.000 0.290 114 H C -0.104 175.200 175.328 -0.039 0.000 1.065 114 H CA 0.242 56.231 56.048 -0.098 0.000 1.477 114 H CB 0.703 30.333 29.762 -0.220 0.000 1.484 114 H HN 0.207 nan 8.280 nan 0.000 0.504 115 Q N 5.654 125.253 119.800 -0.334 0.000 2.314 115 Q HA 0.236 4.576 4.340 -0.000 0.000 0.257 115 Q C -0.862 174.862 176.000 -0.461 0.000 0.975 115 Q CA -1.171 54.462 55.803 -0.282 0.000 0.933 115 Q CB 0.281 28.928 28.738 -0.151 0.000 1.195 115 Q HN 0.604 nan 8.270 nan 0.000 0.426 116 L N 3.929 124.980 121.223 -0.287 0.000 2.417 116 L HA 0.563 4.903 4.340 -0.000 0.000 0.268 116 L C -2.197 174.608 176.870 -0.108 0.000 1.158 116 L CA -1.704 53.021 54.840 -0.191 0.000 0.819 116 L CB -0.754 41.270 42.059 -0.057 0.000 1.112 116 L HN 0.479 nan 8.230 nan 0.000 0.458 117 P HA 0.311 nan 4.420 nan 0.000 0.274 117 P C -0.783 176.508 177.300 -0.015 0.000 1.264 117 P CA -0.374 62.708 63.100 -0.029 0.000 0.795 117 P CB 0.338 32.037 31.700 -0.002 0.000 1.064 118 A N -0.109 122.708 122.820 -0.006 0.000 2.340 118 A HA 0.527 4.847 4.320 -0.000 0.000 0.268 118 A C 1.147 178.737 177.584 0.010 0.000 1.100 118 A CA 0.414 52.451 52.037 -0.000 0.000 0.803 118 A CB -0.716 18.284 19.000 -0.000 0.000 1.043 118 A HN 0.815 nan 8.150 nan 0.000 0.488 119 G N -0.104 108.704 108.800 0.014 0.000 2.195 119 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.224 119 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.224 119 G C -0.088 174.831 174.900 0.032 0.000 0.990 119 G CA 0.183 45.297 45.100 0.023 0.000 0.639 119 G HN 1.051 nan 8.290 nan 0.000 0.514 120 I N 1.860 122.447 120.570 0.028 0.000 2.563 120 I HA 0.355 4.525 4.170 -0.000 0.000 0.285 120 I C 0.243 176.376 176.117 0.028 0.000 1.123 120 I CA -0.667 60.655 61.300 0.037 0.000 1.059 120 I CB 2.008 40.035 38.000 0.045 0.000 1.229 120 I HN 0.079 nan 8.210 nan 0.000 0.442 121 T N 3.076 117.646 114.554 0.027 0.000 2.888 121 T HA 0.902 5.252 4.350 -0.000 0.000 0.283 121 T C -0.076 174.640 174.700 0.028 0.000 1.013 121 T CA -0.781 61.331 62.100 0.020 0.000 0.938 121 T CB 1.895 70.772 68.868 0.015 0.000 1.298 121 T HN 0.677 nan 8.240 nan 0.000 0.580 122 A N 0.525 123.358 122.820 0.023 0.000 2.594 122 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 122 A C -1.705 175.891 177.584 0.020 0.000 1.071 122 A CA -0.945 51.108 52.037 0.027 0.000 0.685 122 A CB 1.511 20.530 19.000 0.031 0.000 1.285 122 A HN 0.718 nan 8.150 nan 0.000 0.405 123 E N 0.193 120.406 120.200 0.021 0.000 2.308 123 E HA 0.443 4.793 4.350 -0.000 0.000 0.275 123 E C -0.911 175.699 176.600 0.016 0.000 0.890 123 E CA -0.702 55.708 56.400 0.016 0.000 0.754 123 E CB 1.178 30.888 29.700 0.016 0.000 1.207 123 E HN 1.032 nan 8.360 nan 0.000 0.426 124 C N 1.222 120.529 119.300 0.012 0.000 2.146 124 C HA 0.407 4.867 4.460 -0.000 0.000 0.338 124 C C -0.773 174.224 174.990 0.011 0.000 1.074 124 C CA -1.752 57.272 59.018 0.012 0.000 1.527 124 C CB -0.161 27.584 27.740 0.008 0.000 1.915 124 C HN 0.576 nan 8.230 nan 0.000 0.453 125 P HA -0.050 nan 4.420 nan 0.000 0.229 125 P C 0.585 177.890 177.300 0.009 0.000 1.150 125 P CA 1.646 64.753 63.100 0.011 0.000 0.765 125 P CB 0.294 32.001 31.700 0.012 0.000 0.783 126 T N -1.959 112.601 114.554 0.009 0.000 2.700 126 T HA 0.134 4.484 4.350 -0.000 0.000 0.307 126 T C 0.216 174.921 174.700 0.009 0.000 1.580 126 T CA -0.469 61.635 62.100 0.008 0.000 0.992 126 T CB 0.692 69.565 68.868 0.008 0.000 1.577 126 T HN 0.025 nan 8.240 nan 0.000 0.496 127 Q N 0.422 120.227 119.800 0.009 0.000 2.541 127 Q HA 0.101 4.441 4.340 -0.000 0.000 0.215 127 Q C 0.795 176.806 176.000 0.018 0.000 0.977 127 Q CA 1.460 57.270 55.803 0.011 0.000 0.934 127 Q CB -0.326 28.419 28.738 0.011 0.000 0.988 127 Q HN 0.581 nan 8.270 nan 0.000 0.521 128 T N -0.678 113.886 114.554 0.016 0.000 2.969 128 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 128 T C -0.069 174.643 174.700 0.019 0.000 1.021 128 T CA -0.114 61.998 62.100 0.020 0.000 1.003 128 T CB 0.530 69.404 68.868 0.010 0.000 1.040 128 T HN 0.256 nan 8.240 nan 0.000 0.492 129 E N 1.018 121.228 120.200 0.017 0.000 2.195 129 E HA 0.496 4.846 4.350 -0.000 0.000 0.271 129 E C -1.373 175.239 176.600 0.020 0.000 0.923 129 E CA -0.634 55.778 56.400 0.019 0.000 0.790 129 E CB 1.090 30.801 29.700 0.018 0.000 1.155 129 E HN 0.035 nan 8.360 nan 0.000 0.402 130 I N 3.644 124.230 120.570 0.026 0.000 2.478 130 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 130 I C -0.827 175.313 176.117 0.038 0.000 1.042 130 I CA -0.676 60.641 61.300 0.027 0.000 1.067 130 I CB 1.571 39.586 38.000 0.024 0.000 1.233 130 I HN 0.256 nan 8.210 nan 0.000 0.431 131 V N 8.220 128.156 119.914 0.037 0.000 2.325 131 V HA 0.468 4.588 4.120 -0.000 0.000 0.280 131 V C -0.366 175.755 176.094 0.045 0.000 1.016 131 V CA -0.544 61.782 62.300 0.043 0.000 0.818 131 V CB 1.504 33.349 31.823 0.037 0.000 1.019 131 V HN 0.585 nan 8.190 nan 0.000 0.434 132 L N 5.105 126.361 121.223 0.054 0.000 2.418 132 L HA 0.826 5.166 4.340 -0.000 0.000 0.265 132 L C -0.352 176.554 176.870 0.059 0.000 1.143 132 L CA -0.135 54.739 54.840 0.056 0.000 0.809 132 L CB 0.980 43.078 42.059 0.066 0.000 1.124 132 L HN 0.794 nan 8.230 nan 0.000 0.456 133 K N 0.988 121.424 120.400 0.061 0.000 2.579 133 K HA 0.780 5.100 4.320 -0.000 0.000 0.257 133 K C -0.949 175.697 176.600 0.077 0.000 0.950 133 K CA -0.516 55.818 56.287 0.078 0.000 0.862 133 K CB 1.239 33.780 32.500 0.068 0.000 1.317 133 K HN 0.982 nan 8.250 nan 0.000 0.436 134 G N 0.561 109.427 108.800 0.110 0.000 2.706 134 G HA2 0.656 4.615 3.960 -0.000 0.000 0.307 134 G HA3 0.656 4.615 3.960 -0.000 0.000 0.307 134 G C -0.383 174.600 174.900 0.139 0.000 1.307 134 G CA -0.327 44.830 45.100 0.096 0.000 0.790 134 G HN 0.640 nan 8.290 nan 0.000 0.503 135 A N -0.903 121.983 122.820 0.109 0.000 1.972 135 A HA 0.377 4.697 4.320 -0.000 0.000 0.219 135 A C 0.946 178.649 177.584 0.198 0.000 1.467 135 A CA 0.969 53.076 52.037 0.117 0.000 0.631 135 A CB -0.668 18.365 19.000 0.054 0.000 1.143 135 A HN 0.518 nan 8.150 nan 0.000 0.502 136 D N 0.347 120.822 120.400 0.125 0.000 2.520 136 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 136 D C 0.818 177.185 176.300 0.111 0.000 1.160 136 D CA 0.346 54.414 54.000 0.113 0.000 0.877 136 D CB 0.905 41.741 40.800 0.061 0.000 1.150 136 D HN 0.370 nan 8.370 nan 0.000 0.494 137 K N 3.151 123.615 120.400 0.107 0.000 2.283 137 K HA -0.204 4.116 4.320 -0.000 0.000 0.202 137 K C 1.593 178.138 176.600 -0.093 0.000 1.048 137 K CA 0.882 57.110 56.287 -0.100 0.000 0.948 137 K CB 0.172 32.533 32.500 -0.232 0.000 0.742 137 K HN 0.250 nan 8.250 nan 0.000 0.458 138 Q N 0.727 120.512 119.800 -0.026 0.000 1.917 138 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 138 Q C 1.788 177.782 176.000 -0.010 0.000 0.988 138 Q CA 2.494 58.284 55.803 -0.021 0.000 0.851 138 Q CB -0.743 27.995 28.738 0.000 0.000 0.916 138 Q HN 0.125 nan 8.270 nan 0.000 0.424 139 V N 1.407 121.328 119.914 0.011 0.000 2.546 139 V HA -0.263 3.857 4.120 -0.000 0.000 0.254 139 V C 2.391 178.500 176.094 0.024 0.000 1.076 139 V CA 1.415 63.730 62.300 0.025 0.000 1.087 139 V CB -0.797 31.045 31.823 0.031 0.000 0.674 139 V HN 0.379 nan 8.190 nan 0.000 0.470 140 I N 1.097 121.666 120.570 -0.001 0.000 2.113 140 I HA -0.166 4.004 4.170 -0.000 0.000 0.238 140 I C 2.648 178.749 176.117 -0.027 0.000 1.070 140 I CA 2.155 63.443 61.300 -0.020 0.000 1.332 140 I CB -1.792 36.151 38.000 -0.095 0.000 1.044 140 I HN 0.387 nan 8.210 nan 0.000 0.402 141 G N 1.135 109.897 108.800 -0.064 0.000 2.545 141 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 141 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 141 G C 1.476 176.386 174.900 0.017 0.000 1.218 141 G CA 1.191 46.259 45.100 -0.054 0.000 0.787 141 G HN 0.627 nan 8.290 nan 0.000 0.571 142 Q N -0.229 119.588 119.800 0.028 0.000 2.077 142 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 142 Q C 2.393 178.450 176.000 0.096 0.000 0.989 142 Q CA 2.142 57.981 55.803 0.059 0.000 0.853 142 Q CB -0.923 27.848 28.738 0.055 0.000 0.907 142 Q HN 0.282 nan 8.270 nan 0.000 0.418 143 V N 0.591 120.571 119.914 0.111 0.000 2.759 143 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 143 V C 2.224 178.402 176.094 0.140 0.000 1.080 143 V CA 1.508 63.903 62.300 0.159 0.000 1.101 143 V CB -0.575 31.351 31.823 0.172 0.000 0.698 143 V HN 0.567 nan 8.190 nan 0.000 0.477 144 A N -0.204 122.701 122.820 0.142 0.000 1.898 144 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 144 A C 2.339 180.122 177.584 0.331 0.000 1.181 144 A CA 2.049 54.229 52.037 0.238 0.000 0.620 144 A CB -0.699 18.404 19.000 0.172 0.000 0.819 144 A HN 0.740 nan 8.150 nan 0.000 0.442 145 A N -1.006 121.968 122.820 0.257 0.000 1.911 145 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 145 A C 1.854 179.476 177.584 0.063 0.000 1.189 145 A CA 1.337 53.478 52.037 0.173 0.000 0.639 145 A CB -0.459 18.651 19.000 0.183 0.000 0.839 145 A HN 0.417 nan 8.150 nan 0.000 0.449 146 D N 0.102 120.542 120.400 0.067 0.000 2.228 146 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 146 D C 1.733 178.053 176.300 0.034 0.000 0.988 146 D CA 1.118 55.133 54.000 0.024 0.000 0.864 146 D CB -0.003 40.822 40.800 0.042 0.000 0.928 146 D HN 0.459 nan 8.370 nan 0.000 0.469 147 L N 0.167 121.399 121.223 0.015 0.000 2.062 147 L HA -0.056 4.284 4.340 -0.000 0.000 0.202 147 L C 2.806 179.724 176.870 0.081 0.000 1.079 147 L CA 0.931 55.770 54.840 -0.001 0.000 0.755 147 L CB -0.388 41.654 42.059 -0.028 0.000 0.913 147 L HN -0.029 nan 8.230 nan 0.000 0.445 148 R N 0.912 121.393 120.500 -0.031 0.000 2.170 148 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 148 R C 2.016 178.302 176.300 -0.023 0.000 1.145 148 R CA 1.376 57.415 56.100 -0.102 0.000 0.984 148 R CB -0.850 29.223 30.300 -0.379 0.000 0.869 148 R HN 0.278 nan 8.270 nan 0.000 0.455 149 A N 0.655 123.477 122.820 0.004 0.000 2.076 149 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 149 A C 1.446 179.028 177.584 -0.004 0.000 1.160 149 A CA 0.955 52.982 52.037 -0.017 0.000 0.653 149 A CB -0.745 18.224 19.000 -0.051 0.000 0.801 149 A HN 0.505 nan 8.150 nan 0.000 0.455 150 Y N -1.166 119.118 120.300 -0.027 0.000 2.483 150 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 150 Y C 1.327 177.312 175.900 0.142 0.000 1.143 150 Y CA 1.506 59.644 58.100 0.062 0.000 1.289 150 Y CB 0.054 38.546 38.460 0.053 0.000 0.983 150 Y HN 0.266 nan 8.280 nan 0.000 0.556 151 R N 0.042 120.639 120.500 0.162 0.000 3.154 151 R HA 0.156 4.496 4.340 -0.000 0.000 0.260 151 R C -1.170 175.165 176.300 0.058 0.000 1.515 151 R CA -0.435 55.730 56.100 0.108 0.000 0.997 151 R CB 0.473 30.794 30.300 0.036 0.000 1.437 151 R HN 0.067 nan 8.270 nan 0.000 0.398 152 R N 2.770 123.287 120.500 0.028 0.000 2.590 152 R HA 0.184 4.524 4.340 -0.000 0.000 0.274 152 R C -2.227 174.071 176.300 -0.004 0.000 1.061 152 R CA -1.298 54.795 56.100 -0.012 0.000 1.081 152 R CB 0.264 30.551 30.300 -0.022 0.000 0.984 152 R HN 0.207 nan 8.270 nan 0.000 0.448 153 P HA -0.012 nan 4.420 nan 0.000 0.268 153 P C -1.154 176.116 177.300 -0.049 0.000 1.204 153 P CA -0.057 63.025 63.100 -0.031 0.000 0.768 153 P CB 0.747 32.418 31.700 -0.049 0.000 0.842 154 E N 4.436 124.605 120.200 -0.052 0.000 2.175 154 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 154 E C -2.291 174.206 176.600 -0.171 0.000 0.969 154 E CA -2.519 53.815 56.400 -0.110 0.000 0.796 154 E CB -0.170 29.496 29.700 -0.056 0.000 1.104 154 E HN 0.146 nan 8.360 nan 0.000 0.395 155 P HA -0.261 nan 4.420 nan 0.000 0.217 155 P C 0.462 177.642 177.300 -0.201 0.000 1.162 155 P CA 1.614 64.541 63.100 -0.288 0.000 0.901 155 P CB -0.163 31.296 31.700 -0.402 0.000 0.793 156 Y N -0.905 119.391 120.300 -0.007 0.000 2.271 156 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 156 Y C 2.033 177.923 175.900 -0.017 0.000 1.189 156 Y CA 1.079 59.173 58.100 -0.009 0.000 1.229 156 Y CB -0.773 37.684 38.460 -0.005 0.000 0.973 156 Y HN 0.018 nan 8.280 nan 0.000 0.537 157 K N -3.471 116.977 120.400 0.080 0.000 2.625 157 K HA 0.398 4.718 4.320 -0.000 0.000 0.202 157 K C 1.735 178.320 176.600 -0.026 0.000 1.412 157 K CA 1.067 57.369 56.287 0.025 0.000 0.989 157 K CB 0.427 32.938 32.500 0.019 0.000 1.682 157 K HN 0.165 nan 8.250 nan 0.000 0.496 158 G N 1.571 110.344 108.800 -0.045 0.000 2.284 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.201 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.201 158 G C -0.122 174.729 174.900 -0.082 0.000 0.998 158 G CA -0.063 45.001 45.100 -0.061 0.000 0.651 158 G HN 0.142 nan 8.290 nan 0.000 0.489 159 K N 0.712 121.046 120.400 -0.109 0.000 2.580 159 K HA 0.387 4.707 4.320 -0.000 0.000 0.278 159 K C 0.788 177.346 176.600 -0.069 0.000 0.960 159 K CA 1.624 57.789 56.287 -0.204 0.000 0.988 159 K CB 0.114 32.484 32.500 -0.216 0.000 0.887 159 K HN 1.690 nan 8.250 nan 0.000 0.509 160 G N -0.138 108.656 108.800 -0.011 0.000 2.885 160 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.685 160 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.685 160 G C -0.811 174.140 174.900 0.085 0.000 1.216 160 G CA -0.635 44.584 45.100 0.199 0.000 0.790 160 G HN 0.574 nan 8.290 nan 0.000 0.631 161 V N 2.909 122.888 119.914 0.109 0.000 2.584 161 V HA 0.522 4.642 4.120 -0.000 0.000 0.303 161 V C 0.917 176.969 176.094 -0.071 0.000 1.035 161 V CA 1.304 63.618 62.300 0.023 0.000 1.172 161 V CB -0.062 31.768 31.823 0.012 0.000 0.896 161 V HN 1.342 nan 8.190 nan 0.000 0.486 162 R N 4.848 125.299 120.500 -0.082 0.000 2.854 162 R HA 0.548 4.888 4.340 -0.000 0.000 0.271 162 R C -1.296 174.945 176.300 -0.099 0.000 0.994 162 R CA -0.974 55.046 56.100 -0.135 0.000 0.945 162 R CB 0.848 31.114 30.300 -0.058 0.000 1.194 162 R HN 0.530 nan 8.270 nan 0.000 0.476 163 Y N 0.588 120.891 120.300 0.006 0.000 2.457 163 Y HA 0.163 4.713 4.550 -0.000 0.000 0.341 163 Y C 1.302 177.202 175.900 0.000 0.000 1.240 163 Y CA 0.196 58.298 58.100 0.002 0.000 1.437 163 Y CB 0.832 39.291 38.460 -0.003 0.000 1.328 163 Y HN 0.890 nan 8.280 nan 0.000 0.588 164 A N 1.430 124.356 122.820 0.177 0.000 2.233 164 A HA 0.023 4.343 4.320 -0.000 0.000 0.230 164 A C 0.977 178.606 177.584 0.074 0.000 1.347 164 A CA 1.192 53.284 52.037 0.092 0.000 1.087 164 A CB -0.885 18.156 19.000 0.068 0.000 0.871 164 A HN 0.888 nan 8.150 nan 0.000 0.519 165 D N -1.201 119.257 120.400 0.097 0.000 2.123 165 D HA 0.002 4.642 4.640 -0.000 0.000 0.323 165 D C 0.041 176.379 176.300 0.063 0.000 1.075 165 D CA -0.237 53.800 54.000 0.061 0.000 0.892 165 D CB -0.127 40.695 40.800 0.037 0.000 1.716 165 D HN 0.365 nan 8.370 nan 0.000 0.531 166 E N 1.230 121.491 120.200 0.102 0.000 3.288 166 E HA -0.085 4.265 4.350 -0.000 0.000 0.237 166 E C 1.284 177.906 176.600 0.037 0.000 0.958 166 E CA -0.193 56.255 56.400 0.079 0.000 0.947 166 E CB 1.032 30.782 29.700 0.082 0.000 0.896 166 E HN 0.147 nan 8.360 nan 0.000 0.566 167 V N 4.023 123.954 119.914 0.027 0.000 2.380 167 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 167 V C 1.429 177.525 176.094 0.004 0.000 1.063 167 V CA 1.381 63.689 62.300 0.013 0.000 1.055 167 V CB -0.387 31.442 31.823 0.009 0.000 0.657 167 V HN 0.625 nan 8.190 nan 0.000 0.455 168 V N 2.433 122.348 119.914 0.002 0.000 2.725 168 V HA -0.201 3.919 4.120 -0.000 0.000 0.283 168 V C 1.764 177.849 176.094 -0.015 0.000 0.977 168 V CA 0.724 63.017 62.300 -0.011 0.000 1.184 168 V CB -0.370 31.442 31.823 -0.019 0.000 0.863 168 V HN 0.469 nan 8.190 nan 0.000 0.459 169 R N 4.164 124.655 120.500 -0.014 0.000 2.107 169 R HA 0.086 4.426 4.340 -0.000 0.000 0.223 169 R C 1.058 177.346 176.300 -0.020 0.000 1.138 169 R CA 1.796 57.888 56.100 -0.014 0.000 0.900 169 R CB -0.407 29.887 30.300 -0.009 0.000 0.814 169 R HN 0.880 nan 8.270 nan 0.000 0.437 170 T N -1.950 112.592 114.554 -0.020 0.000 2.611 170 T HA 0.282 4.632 4.350 -0.000 0.000 0.269 170 T C -0.853 173.828 174.700 -0.032 0.000 1.032 170 T CA -1.066 61.020 62.100 -0.023 0.000 1.178 170 T CB 0.692 69.559 68.868 -0.002 0.000 1.651 170 T HN 0.205 nan 8.240 nan 0.000 0.456 171 K N 0.489 120.880 120.400 -0.015 0.000 2.440 171 K HA 0.718 5.038 4.320 -0.000 0.000 0.252 171 K C -0.329 176.280 176.600 0.014 0.000 1.044 171 K CA -0.689 55.587 56.287 -0.017 0.000 0.962 171 K CB 0.163 32.705 32.500 0.071 0.000 1.269 171 K HN 0.567 nan 8.250 nan 0.000 0.505 172 E N -0.407 119.813 120.200 0.032 0.000 2.191 172 E HA 0.428 4.778 4.350 -0.000 0.000 0.274 172 E C -1.028 175.618 176.600 0.077 0.000 0.948 172 E CA -0.542 55.880 56.400 0.038 0.000 0.802 172 E CB 1.564 31.282 29.700 0.031 0.000 1.137 172 E HN 0.709 nan 8.360 nan 0.000 0.397 173 A N 3.246 126.102 122.820 0.059 0.000 2.613 173 A HA -0.013 4.307 4.320 -0.000 0.000 0.230 173 A C 0.360 177.996 177.584 0.086 0.000 1.051 173 A CA 0.270 52.345 52.037 0.064 0.000 0.754 173 A CB 0.139 19.161 19.000 0.036 0.000 0.979 173 A HN 0.602 nan 8.150 nan 0.000 0.510 174 K N 0.539 120.981 120.400 0.070 0.000 2.863 174 K HA 0.450 4.770 4.320 -0.000 0.000 0.315 174 K C 0.828 177.435 176.600 0.012 0.000 1.051 174 K CA 0.965 57.270 56.287 0.029 0.000 1.028 174 K CB 0.023 32.473 32.500 -0.084 0.000 1.129 174 K HN 0.863 nan 8.250 nan 0.000 0.459 175 K N -1.990 118.394 120.400 -0.026 0.000 5.780 175 K HA 0.082 4.402 4.320 -0.000 0.000 0.790 175 K C -1.295 175.284 176.600 -0.036 0.000 0.880 175 K CA -0.472 55.804 56.287 -0.018 0.000 1.097 175 K CB -0.037 32.465 32.500 0.004 0.000 2.124 175 K HN 0.297 nan 8.250 nan 0.000 1.078 176 K N 0.000 120.388 120.400 -0.020 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 176 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543