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 3ico_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSIEIFPDSD ILVAAAGKRL VGAIGAAVAA RGQALIVLTG GGNGIALLRY DATA SEQUENCE LSAQAQQIEW SKVHLFWGDE RYVPEDDDER NLKQARRALL NHVDIPSNQV DATA SEQUENCE HPMAASDGDF GGDLDAAALA YEQVLAASAA PGDPAPNFDV HLLGMGPEGH DATA SEQUENCE INSLFPHSPA VLESTRMVVA VDDSPKPPPR RITLTLPAIQ RSREVWLLVS DATA SEQUENCE GPGKADAVAA AIGGADPVSV PAAGAVGRQN TLWLLDRDAA AKLP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.653 174.600 0.088 0.000 1.055 3 S CA 0.000 58.258 58.200 0.097 0.000 1.107 3 S CB 0.000 63.263 63.200 0.104 0.000 0.593 4 S N 3.868 119.639 115.700 0.119 0.000 2.546 4 S HA 0.730 5.207 4.470 0.011 0.000 0.274 4 S C -1.190 173.488 174.600 0.130 0.000 1.121 4 S CA -0.795 57.451 58.200 0.076 0.000 0.887 4 S CB 1.472 64.685 63.200 0.021 0.000 1.094 4 S HN 0.657 nan 8.310 nan 0.000 0.474 5 I N 1.645 122.250 120.570 0.057 0.000 2.436 5 I HA 0.431 4.608 4.170 0.011 0.000 0.289 5 I C -0.506 175.590 176.117 -0.035 0.000 1.010 5 I CA -0.322 61.010 61.300 0.053 0.000 1.098 5 I CB 1.835 39.819 38.000 -0.027 0.000 1.266 5 I HN 0.598 nan 8.210 nan 0.000 0.434 6 E N 6.973 127.143 120.200 -0.049 0.000 2.224 6 E HA 0.576 4.932 4.350 0.011 0.000 0.265 6 E C -1.181 175.174 176.600 -0.408 0.000 0.878 6 E CA -0.616 55.634 56.400 -0.250 0.000 0.759 6 E CB 2.908 32.485 29.700 -0.205 0.000 1.164 6 E HN 0.424 nan 8.360 nan 0.000 0.414 7 I N 3.356 123.579 120.570 -0.578 0.000 2.404 7 I HA 0.432 4.608 4.170 0.011 0.000 0.293 7 I C -0.778 174.924 176.117 -0.692 0.000 0.992 7 I CA -0.631 60.409 61.300 -0.433 0.000 1.149 7 I CB 0.761 38.641 38.000 -0.200 0.000 1.315 7 I HN 0.370 nan 8.210 nan 0.000 0.446 8 F N 5.494 125.437 119.950 -0.012 0.000 2.593 8 F HA 0.457 4.990 4.527 0.010 0.000 0.320 8 F C -1.757 174.039 175.800 -0.006 0.000 1.060 8 F CA -1.897 56.095 58.000 -0.013 0.000 0.940 8 F CB 0.884 39.873 39.000 -0.018 0.000 1.268 8 F HN 0.242 nan 8.300 nan 0.000 0.475 9 P HA -0.081 nan 4.420 nan 0.000 0.216 9 P C -0.847 176.510 177.300 0.095 0.000 1.150 9 P CA 1.623 64.783 63.100 0.100 0.000 0.837 9 P CB 0.021 31.768 31.700 0.079 0.000 0.786 10 D N -4.391 116.074 120.400 0.109 0.000 2.664 10 D HA 0.159 4.805 4.640 0.011 0.000 0.292 10 D C 0.743 177.076 176.300 0.055 0.000 1.214 10 D CA -0.466 53.578 54.000 0.073 0.000 0.932 10 D CB -0.156 40.673 40.800 0.048 0.000 1.420 10 D HN -0.214 nan 8.370 nan 0.000 0.471 11 S N -0.737 114.982 115.700 0.032 0.000 2.402 11 S HA -0.160 4.317 4.470 0.011 0.000 0.229 11 S C 1.001 175.580 174.600 -0.036 0.000 1.021 11 S CA 1.108 59.309 58.200 0.003 0.000 0.974 11 S CB -0.513 62.697 63.200 0.018 0.000 0.800 11 S HN 0.460 nan 8.310 nan 0.000 0.484 12 D N 2.108 122.498 120.400 -0.018 0.000 2.104 12 D HA -0.014 4.633 4.640 0.011 0.000 0.194 12 D C 1.938 178.193 176.300 -0.075 0.000 0.994 12 D CA 1.319 55.305 54.000 -0.023 0.000 0.830 12 D CB -0.390 40.413 40.800 0.005 0.000 0.959 12 D HN 0.464 nan 8.370 nan 0.000 0.452 13 I N 0.671 121.191 120.570 -0.083 0.000 2.252 13 I HA -0.176 4.000 4.170 0.011 0.000 0.245 13 I C 2.591 178.440 176.117 -0.446 0.000 1.102 13 I CA 0.357 61.570 61.300 -0.145 0.000 1.385 13 I CB -0.128 37.867 38.000 -0.009 0.000 1.064 13 I HN -0.011 nan 8.210 nan 0.000 0.414 14 L N 0.484 121.411 121.223 -0.493 0.000 2.012 14 L HA -0.239 4.107 4.340 0.011 0.000 0.210 14 L C 2.586 179.118 176.870 -0.563 0.000 1.073 14 L CA 1.559 55.906 54.840 -0.822 0.000 0.748 14 L CB -0.127 41.763 42.059 -0.282 0.000 0.891 14 L HN -0.001 nan 8.230 nan 0.000 0.431 15 V N 0.120 119.852 119.914 -0.304 0.000 2.343 15 V HA -0.279 3.847 4.120 0.011 0.000 0.247 15 V C 2.772 178.665 176.094 -0.334 0.000 1.051 15 V CA 1.734 63.904 62.300 -0.217 0.000 1.036 15 V CB -0.818 30.953 31.823 -0.086 0.000 0.654 15 V HN 0.617 nan 8.190 nan 0.000 0.451 16 A N -0.363 122.249 122.820 -0.346 0.000 1.969 16 A HA -0.039 4.287 4.320 0.011 0.000 0.218 16 A C 2.371 179.603 177.584 -0.586 0.000 1.169 16 A CA 1.857 53.591 52.037 -0.506 0.000 0.635 16 A CB -0.583 18.311 19.000 -0.175 0.000 0.810 16 A HN 0.557 nan 8.150 nan 0.000 0.445 17 A N -0.032 122.492 122.820 -0.493 0.000 1.873 17 A HA 0.223 4.549 4.320 0.011 0.000 0.215 17 A C 2.511 179.877 177.584 -0.363 0.000 1.186 17 A CA 1.857 53.642 52.037 -0.420 0.000 0.616 17 A CB -1.042 17.589 19.000 -0.614 0.000 0.823 17 A HN 1.002 nan 8.150 nan 0.000 0.442 18 A N -0.266 122.331 122.820 -0.371 0.000 1.883 18 A HA 0.071 4.398 4.320 0.011 0.000 0.217 18 A C 2.442 179.967 177.584 -0.098 0.000 1.186 18 A CA 2.112 54.033 52.037 -0.194 0.000 0.624 18 A CB -1.538 17.419 19.000 -0.072 0.000 0.822 18 A HN 0.764 nan 8.150 nan 0.000 0.444 19 G N -0.180 108.406 108.800 -0.357 0.000 2.514 19 G HA2 -0.359 3.607 3.960 0.011 0.000 0.217 19 G HA3 -0.359 3.607 3.960 0.011 0.000 0.217 19 G C 1.662 176.443 174.900 -0.198 0.000 1.198 19 G CA 1.452 46.263 45.100 -0.483 0.000 0.780 19 G HN 0.639 nan 8.290 nan 0.000 0.565 20 K N 0.277 120.494 120.400 -0.306 0.000 2.097 20 K HA -0.047 4.280 4.320 0.011 0.000 0.206 20 K C 2.520 179.146 176.600 0.043 0.000 1.049 20 K CA 1.119 57.415 56.287 0.016 0.000 0.933 20 K CB -0.186 32.321 32.500 0.011 0.000 0.717 20 K HN 0.269 nan 8.250 nan 0.000 0.442 21 R N 0.329 120.830 120.500 0.001 0.000 2.075 21 R HA -0.118 4.229 4.340 0.011 0.000 0.232 21 R C 2.310 178.801 176.300 0.318 0.000 1.126 21 R CA 1.187 57.330 56.100 0.071 0.000 0.963 21 R CB -0.223 29.973 30.300 -0.174 0.000 0.858 21 R HN 0.219 nan 8.270 nan 0.000 0.435 22 L N 0.493 121.949 121.223 0.389 0.000 2.093 22 L HA -0.103 4.244 4.340 0.011 0.000 0.208 22 L C 2.026 178.968 176.870 0.121 0.000 1.085 22 L CA 1.378 56.390 54.840 0.288 0.000 0.755 22 L CB -0.346 41.825 42.059 0.187 0.000 0.904 22 L HN -0.035 nan 8.230 nan 0.000 0.435 23 V N -0.032 119.952 119.914 0.116 0.000 2.287 23 V HA -0.255 3.872 4.120 0.011 0.000 0.248 23 V C 2.555 178.667 176.094 0.031 0.000 1.053 23 V CA 1.930 64.261 62.300 0.053 0.000 1.027 23 V CB -1.489 30.395 31.823 0.101 0.000 0.646 23 V HN 0.625 nan 8.190 nan 0.000 0.447 24 G N -0.842 107.999 108.800 0.068 0.000 2.402 24 G HA2 -0.144 3.822 3.960 0.011 0.000 0.216 24 G HA3 -0.144 3.822 3.960 0.011 0.000 0.216 24 G C 1.766 176.703 174.900 0.061 0.000 1.162 24 G CA 0.907 46.041 45.100 0.057 0.000 0.777 24 G HN 0.607 nan 8.290 nan 0.000 0.539 25 A N 0.692 123.577 122.820 0.108 0.000 1.933 25 A HA 0.042 4.369 4.320 0.011 0.000 0.218 25 A C 2.383 179.979 177.584 0.019 0.000 1.175 25 A CA 1.252 53.347 52.037 0.097 0.000 0.628 25 A CB -0.329 18.768 19.000 0.162 0.000 0.814 25 A HN 0.383 nan 8.150 nan 0.000 0.444 26 I N -0.494 120.067 120.570 -0.016 0.000 2.202 26 I HA -0.164 4.012 4.170 0.011 0.000 0.242 26 I C 2.728 178.814 176.117 -0.053 0.000 1.091 26 I CA 1.102 62.366 61.300 -0.061 0.000 1.368 26 I CB -0.611 37.308 38.000 -0.135 0.000 1.058 26 I HN 0.385 nan 8.210 nan 0.000 0.410 27 G N 0.450 109.221 108.800 -0.048 0.000 2.442 27 G HA2 -0.259 3.708 3.960 0.011 0.000 0.219 27 G HA3 -0.259 3.708 3.960 0.011 0.000 0.219 27 G C 1.831 176.722 174.900 -0.015 0.000 1.141 27 G CA 0.894 45.971 45.100 -0.038 0.000 0.763 27 G HN 0.495 nan 8.290 nan 0.000 0.554 28 A N 1.097 123.917 122.820 0.000 0.000 1.873 28 A HA 0.339 4.666 4.320 0.011 0.000 0.215 28 A C 2.814 180.401 177.584 0.005 0.000 1.186 28 A CA 2.146 54.189 52.037 0.009 0.000 0.616 28 A CB -0.768 18.248 19.000 0.026 0.000 0.823 28 A HN 0.765 nan 8.150 nan 0.000 0.442 29 A N -0.566 122.255 122.820 0.002 0.000 1.930 29 A HA 0.048 4.374 4.320 0.011 0.000 0.217 29 A C 2.205 179.789 177.584 0.000 0.000 1.175 29 A CA 1.690 53.727 52.037 0.000 0.000 0.627 29 A CB -0.812 18.188 19.000 -0.001 0.000 0.815 29 A HN 0.362 nan 8.150 nan 0.000 0.443 30 V N -0.121 119.791 119.914 -0.003 0.000 2.307 30 V HA -0.231 3.895 4.120 0.011 0.000 0.245 30 V C 3.060 179.154 176.094 0.000 0.000 1.045 30 V CA 1.877 64.177 62.300 0.001 0.000 1.024 30 V CB -1.291 30.525 31.823 -0.012 0.000 0.651 30 V HN 0.600 nan 8.190 nan 0.000 0.449 31 A N 0.076 122.894 122.820 -0.003 0.000 1.908 31 A HA -0.140 4.186 4.320 0.011 0.000 0.218 31 A C 2.362 179.947 177.584 0.000 0.000 1.181 31 A CA 2.295 54.331 52.037 -0.001 0.000 0.627 31 A CB -0.755 18.245 19.000 -0.001 0.000 0.818 31 A HN 0.585 nan 8.150 nan 0.000 0.445 32 A N -1.600 121.220 122.820 -0.000 0.000 2.016 32 A HA 0.085 4.411 4.320 0.011 0.000 0.217 32 A C 2.125 179.706 177.584 -0.005 0.000 1.162 32 A CA 1.339 53.375 52.037 -0.002 0.000 0.662 32 A CB -0.102 18.898 19.000 -0.001 0.000 0.812 32 A HN 0.502 nan 8.150 nan 0.000 0.450 33 R N -3.206 117.291 120.500 -0.005 0.000 2.555 33 R HA 0.243 4.590 4.340 0.011 0.000 0.312 33 R C 0.965 177.262 176.300 -0.004 0.000 0.938 33 R CA 0.529 56.623 56.100 -0.011 0.000 1.112 33 R CB 0.709 30.997 30.300 -0.021 0.000 1.535 33 R HN 0.639 nan 8.270 nan 0.000 0.525 34 G N 2.247 111.052 108.800 0.008 0.000 2.148 34 G HA2 -0.321 3.645 3.960 0.011 0.000 0.254 34 G HA3 -0.321 3.645 3.960 0.011 0.000 0.254 34 G C -0.177 174.755 174.900 0.054 0.000 0.981 34 G CA 0.881 45.996 45.100 0.025 0.000 0.670 34 G HN 0.435 nan 8.290 nan 0.000 0.528 35 Q N -2.141 117.686 119.800 0.045 0.000 2.527 35 Q HA 0.734 5.080 4.340 0.011 0.000 0.280 35 Q C -0.966 175.078 176.000 0.073 0.000 0.977 35 Q CA -0.619 55.241 55.803 0.095 0.000 0.837 35 Q CB 1.291 29.998 28.738 -0.051 0.000 1.454 35 Q HN 1.526 nan 8.270 nan 0.000 0.387 36 A N 2.320 125.230 122.820 0.149 0.000 2.335 36 A HA 0.681 5.008 4.320 0.011 0.000 0.304 36 A C -1.141 176.546 177.584 0.173 0.000 1.118 36 A CA -0.737 51.356 52.037 0.094 0.000 0.757 36 A CB 0.874 19.891 19.000 0.028 0.000 1.188 36 A HN 0.612 nan 8.150 nan 0.000 0.460 37 L N 4.422 125.739 121.223 0.156 0.000 2.264 37 L HA 0.451 4.798 4.340 0.011 0.000 0.287 37 L C -0.769 176.261 176.870 0.266 0.000 1.039 37 L CA -0.293 54.735 54.840 0.313 0.000 0.829 37 L CB 0.690 42.912 42.059 0.272 0.000 1.211 37 L HN 0.481 nan 8.230 nan 0.000 0.427 38 I N 3.915 124.613 120.570 0.214 0.000 2.433 38 I HA 0.379 4.556 4.170 0.011 0.000 0.292 38 I C -0.028 176.030 176.117 -0.098 0.000 1.001 38 I CA -0.736 60.558 61.300 -0.009 0.000 1.119 38 I CB 2.075 40.022 38.000 -0.087 0.000 1.289 38 I HN 0.097 nan 8.210 nan 0.000 0.438 39 V N 6.625 126.333 119.914 -0.345 0.000 2.350 39 V HA 0.407 4.534 4.120 0.011 0.000 0.276 39 V C 0.445 176.209 176.094 -0.550 0.000 1.028 39 V CA -0.592 61.345 62.300 -0.605 0.000 0.860 39 V CB 1.451 32.500 31.823 -1.290 0.000 0.990 39 V HN 0.454 nan 8.190 nan 0.000 0.453 40 L N 3.666 124.507 121.223 -0.637 0.000 2.399 40 L HA 0.628 4.974 4.340 0.011 0.000 0.265 40 L C 0.498 177.162 176.870 -0.342 0.000 1.089 40 L CA 0.022 54.517 54.840 -0.574 0.000 0.802 40 L CB 1.679 43.169 42.059 -0.949 0.000 1.180 40 L HN 0.648 nan 8.230 nan 0.000 0.454 41 T N -0.141 114.335 114.554 -0.129 0.000 2.907 41 T HA 0.640 4.996 4.350 0.011 0.000 0.290 41 T C 0.085 174.848 174.700 0.104 0.000 1.066 41 T CA -0.102 62.017 62.100 0.032 0.000 1.012 41 T CB 1.842 70.730 68.868 0.033 0.000 1.184 41 T HN 0.732 nan 8.240 nan 0.000 0.522 42 G N -0.346 108.536 108.800 0.136 0.000 2.574 42 G HA2 0.618 4.584 3.960 0.011 0.000 0.248 42 G HA3 0.618 4.584 3.960 0.011 0.000 0.248 42 G C 0.479 175.430 174.900 0.085 0.000 1.422 42 G CA -0.065 45.113 45.100 0.130 0.000 1.051 42 G HN 1.583 nan 8.290 nan 0.000 0.560 43 G N -2.635 106.213 108.800 0.080 0.000 2.722 43 G HA2 0.307 4.274 3.960 0.011 0.000 0.686 43 G HA3 0.307 4.274 3.960 0.011 0.000 0.686 43 G C 1.049 175.982 174.900 0.055 0.000 1.282 43 G CA 0.145 45.281 45.100 0.061 0.000 0.817 43 G HN 1.633 nan 8.290 nan 0.000 0.605 44 G N 0.577 109.407 108.800 0.050 0.000 2.446 44 G HA2 -0.237 3.730 3.960 0.011 0.000 0.217 44 G HA3 -0.237 3.730 3.960 0.011 0.000 0.217 44 G C 1.587 176.512 174.900 0.042 0.000 1.168 44 G CA 1.698 46.826 45.100 0.047 0.000 0.771 44 G HN 0.767 nan 8.290 nan 0.000 0.551 45 N N 1.152 119.873 118.700 0.035 0.000 2.106 45 N HA -0.076 4.671 4.740 0.011 0.000 0.188 45 N C 2.381 177.911 175.510 0.033 0.000 1.029 45 N CA 1.334 54.400 53.050 0.027 0.000 0.848 45 N CB -0.980 37.519 38.487 0.020 0.000 1.007 45 N HN 0.304 nan 8.380 nan 0.000 0.423 46 G N 2.069 110.890 108.800 0.035 0.000 2.446 46 G HA2 -0.188 3.778 3.960 0.011 0.000 0.217 46 G HA3 -0.188 3.778 3.960 0.011 0.000 0.217 46 G C 1.429 176.359 174.900 0.049 0.000 1.168 46 G CA 0.499 45.620 45.100 0.036 0.000 0.771 46 G HN 0.166 nan 8.290 nan 0.000 0.551 47 I N 1.826 122.432 120.570 0.061 0.000 2.252 47 I HA -0.052 4.125 4.170 0.011 0.000 0.245 47 I C 3.224 179.387 176.117 0.077 0.000 1.102 47 I CA 0.975 62.319 61.300 0.072 0.000 1.385 47 I CB -1.382 36.663 38.000 0.074 0.000 1.064 47 I HN 0.259 nan 8.210 nan 0.000 0.414 48 A N 0.786 123.647 122.820 0.069 0.000 1.933 48 A HA -0.193 4.133 4.320 0.011 0.000 0.218 48 A C 2.302 179.949 177.584 0.106 0.000 1.175 48 A CA 1.322 53.405 52.037 0.077 0.000 0.628 48 A CB -0.853 18.180 19.000 0.056 0.000 0.814 48 A HN 0.388 nan 8.150 nan 0.000 0.444 49 L N -0.017 121.258 121.223 0.087 0.000 2.046 49 L HA -0.125 4.222 4.340 0.011 0.000 0.208 49 L C 2.182 179.154 176.870 0.171 0.000 1.077 49 L CA 1.692 56.596 54.840 0.107 0.000 0.747 49 L CB -0.547 41.551 42.059 0.065 0.000 0.896 49 L HN 0.404 nan 8.230 nan 0.000 0.432 50 L N -0.824 120.477 121.223 0.130 0.000 2.079 50 L HA -0.210 4.137 4.340 0.011 0.000 0.210 50 L C 2.786 179.757 176.870 0.169 0.000 1.081 50 L CA 1.394 56.317 54.840 0.138 0.000 0.752 50 L CB -0.626 41.485 42.059 0.088 0.000 0.896 50 L HN 0.278 nan 8.230 nan 0.000 0.433 51 R N -1.068 119.527 120.500 0.157 0.000 2.092 51 R HA -0.195 4.152 4.340 0.011 0.000 0.231 51 R C 2.294 178.679 176.300 0.142 0.000 1.119 51 R CA 1.518 57.704 56.100 0.143 0.000 0.970 51 R CB -0.498 29.866 30.300 0.106 0.000 0.864 51 R HN 0.295 nan 8.270 nan 0.000 0.440 52 Y N 1.836 122.179 120.300 0.071 0.000 2.097 52 Y HA -0.233 4.324 4.550 0.010 0.000 0.282 52 Y C 2.030 177.991 175.900 0.102 0.000 1.152 52 Y CA 1.598 59.738 58.100 0.066 0.000 1.136 52 Y CB -0.282 38.206 38.460 0.047 0.000 0.975 52 Y HN -0.062 nan 8.280 nan 0.000 0.498 53 L N -0.872 120.545 121.223 0.324 0.000 2.079 53 L HA -0.283 4.063 4.340 0.011 0.000 0.210 53 L C 2.550 179.570 176.870 0.250 0.000 1.081 53 L CA 1.547 56.573 54.840 0.309 0.000 0.752 53 L CB -0.855 41.443 42.059 0.398 0.000 0.896 53 L HN 0.169 nan 8.230 nan 0.000 0.433 54 S N -0.095 115.720 115.700 0.192 0.000 2.383 54 S HA -0.190 4.286 4.470 0.011 0.000 0.229 54 S C 2.061 176.698 174.600 0.061 0.000 1.030 54 S CA 1.349 59.648 58.200 0.165 0.000 1.002 54 S CB -0.235 63.089 63.200 0.206 0.000 0.829 54 S HN 0.532 nan 8.310 nan 0.000 0.467 55 A N 0.458 123.247 122.820 -0.052 0.000 2.119 55 A HA 0.029 4.355 4.320 0.011 0.000 0.216 55 A C 1.793 179.301 177.584 -0.127 0.000 1.152 55 A CA 0.638 52.601 52.037 -0.124 0.000 0.708 55 A CB -0.038 18.833 19.000 -0.215 0.000 0.805 55 A HN 0.374 nan 8.150 nan 0.000 0.460 56 Q N -1.150 118.588 119.800 -0.104 0.000 2.247 56 Q HA 0.334 4.680 4.340 0.011 0.000 0.211 56 Q C 1.808 177.859 176.000 0.084 0.000 0.861 56 Q CA 0.657 56.431 55.803 -0.048 0.000 0.949 56 Q CB -0.439 28.258 28.738 -0.070 0.000 1.115 56 Q HN 0.555 nan 8.270 nan 0.000 0.507 57 A N 1.440 124.387 122.820 0.212 0.000 2.082 57 A HA -0.346 3.980 4.320 0.011 0.000 0.224 57 A C 1.922 179.681 177.584 0.292 0.000 1.179 57 A CA 2.154 54.464 52.037 0.456 0.000 0.670 57 A CB -0.330 18.911 19.000 0.401 0.000 0.817 57 A HN 0.354 nan 8.150 nan 0.000 0.475 58 Q N -1.073 118.808 119.800 0.134 0.000 2.230 58 Q HA -0.079 4.267 4.340 0.011 0.000 0.202 58 Q C 1.849 177.860 176.000 0.018 0.000 0.963 58 Q CA 1.543 57.390 55.803 0.073 0.000 0.866 58 Q CB -0.217 28.548 28.738 0.045 0.000 0.931 58 Q HN 0.790 nan 8.270 nan 0.000 0.452 59 Q N -0.267 119.530 119.800 -0.004 0.000 2.451 59 Q HA 0.191 4.538 4.340 0.011 0.000 0.206 59 Q C -0.398 175.526 176.000 -0.126 0.000 0.947 59 Q CA 0.354 56.132 55.803 -0.042 0.000 0.937 59 Q CB 0.524 29.252 28.738 -0.017 0.000 1.025 59 Q HN 0.338 nan 8.270 nan 0.000 0.511 60 I N 0.498 120.928 120.570 -0.232 0.000 2.378 60 I HA 0.175 4.351 4.170 0.011 0.000 0.291 60 I C -0.097 175.685 176.117 -0.558 0.000 0.992 60 I CA -0.600 60.371 61.300 -0.548 0.000 1.154 60 I CB 1.773 39.118 38.000 -1.090 0.000 1.315 60 I HN -0.061 nan 8.210 nan 0.000 0.448 61 E N 5.488 125.457 120.200 -0.385 0.000 1.856 61 E HA 0.057 4.413 4.350 0.011 0.000 0.263 61 E C 0.051 176.530 176.600 -0.201 0.000 1.137 61 E CA -0.099 56.180 56.400 -0.201 0.000 1.007 61 E CB 0.344 29.983 29.700 -0.102 0.000 1.117 61 E HN 0.567 nan 8.360 nan 0.000 0.438 62 W N 1.536 122.825 121.300 -0.018 0.000 2.350 62 W HA -0.234 4.432 4.660 0.010 0.000 0.289 62 W C 2.593 179.072 176.519 -0.067 0.000 1.215 62 W CA 1.041 58.360 57.345 -0.043 0.000 1.236 62 W CB -0.111 29.322 29.460 -0.045 0.000 1.130 62 W HN 0.505 nan 8.180 nan 0.000 0.541 63 S N 0.156 115.944 115.700 0.146 0.000 2.440 63 S HA -0.176 4.300 4.470 0.011 0.000 0.240 63 S C 1.415 176.019 174.600 0.008 0.000 1.014 63 S CA 1.143 59.377 58.200 0.056 0.000 0.980 63 S CB -0.272 62.957 63.200 0.047 0.000 0.775 63 S HN 0.143 nan 8.310 nan 0.000 0.499 64 K N 0.856 121.267 120.400 0.018 0.000 2.414 64 K HA 0.420 4.746 4.320 0.011 0.000 0.204 64 K C -0.418 176.241 176.600 0.099 0.000 1.026 64 K CA -0.065 56.259 56.287 0.062 0.000 1.108 64 K CB 0.852 33.386 32.500 0.056 0.000 0.855 64 K HN 0.305 nan 8.250 nan 0.000 0.517 65 V N 2.330 122.245 119.914 0.002 0.000 2.472 65 V HA 0.256 4.382 4.120 0.011 0.000 0.290 65 V C -0.132 175.901 176.094 -0.101 0.000 1.037 65 V CA -0.700 61.636 62.300 0.059 0.000 0.908 65 V CB 1.498 33.377 31.823 0.093 0.000 0.985 65 V HN 0.260 nan 8.190 nan 0.000 0.454 66 H N 5.173 124.270 119.070 0.045 0.000 2.609 66 H HA 0.559 5.121 4.556 0.010 0.000 0.344 66 H C -1.141 174.101 175.328 -0.144 0.000 1.040 66 H CA -0.569 55.468 56.048 -0.017 0.000 1.216 66 H CB 2.223 32.056 29.762 0.118 0.000 1.529 66 H HN 0.398 nan 8.280 nan 0.000 0.519 67 L N 3.995 125.046 121.223 -0.287 0.000 2.341 67 L HA 0.442 4.788 4.340 0.011 0.000 0.278 67 L C -0.853 175.658 176.870 -0.598 0.000 1.005 67 L CA -0.594 54.014 54.840 -0.387 0.000 0.818 67 L CB 1.049 42.896 42.059 -0.352 0.000 1.259 67 L HN 0.378 nan 8.230 nan 0.000 0.418 68 F N 0.264 120.178 119.950 -0.060 0.000 2.639 68 F HA 0.572 5.106 4.527 0.010 0.000 0.339 68 F C -0.364 175.319 175.800 -0.195 0.000 1.071 68 F CA -0.701 57.389 58.000 0.150 0.000 0.994 68 F CB 1.610 40.678 39.000 0.114 0.000 1.341 68 F HN 0.278 nan 8.300 nan 0.000 0.498 69 W N 0.094 121.520 121.300 0.210 0.000 2.736 69 W HA 0.355 5.021 4.660 0.009 0.000 0.335 69 W C 0.722 177.215 176.519 -0.044 0.000 1.059 69 W CA -0.828 56.520 57.345 0.005 0.000 1.226 69 W CB 2.123 31.561 29.460 -0.038 0.000 1.416 69 W HN 0.705 nan 8.180 nan 0.000 0.505 70 G N 0.861 109.698 108.800 0.061 0.000 2.421 70 G HA2 -0.123 3.843 3.960 0.011 0.000 0.217 70 G HA3 -0.123 3.843 3.960 0.011 0.000 0.217 70 G C 0.075 175.074 174.900 0.166 0.000 1.143 70 G CA 1.111 46.281 45.100 0.117 0.000 0.784 70 G HN 0.531 nan 8.290 nan 0.000 0.541 71 D N -1.814 118.693 120.400 0.178 0.000 2.665 71 D HA 0.541 5.187 4.640 0.011 0.000 0.287 71 D C -1.452 174.919 176.300 0.118 0.000 1.266 71 D CA -0.726 53.351 54.000 0.128 0.000 0.830 71 D CB 1.928 42.805 40.800 0.129 0.000 1.356 71 D HN -0.052 nan 8.370 nan 0.000 0.437 72 E N -0.689 119.543 120.200 0.053 0.000 2.372 72 E HA 0.510 4.866 4.350 0.011 0.000 0.279 72 E C -1.601 175.029 176.600 0.050 0.000 0.946 72 E CA -0.542 55.861 56.400 0.005 0.000 0.769 72 E CB 1.635 31.266 29.700 -0.115 0.000 1.230 72 E HN 0.313 nan 8.360 nan 0.000 0.442 73 R N 1.835 122.363 120.500 0.046 0.000 2.340 73 R HA 0.266 4.613 4.340 0.011 0.000 0.300 73 R C -0.775 175.583 176.300 0.097 0.000 1.069 73 R CA -0.318 55.828 56.100 0.077 0.000 0.984 73 R CB 0.182 30.514 30.300 0.053 0.000 1.003 73 R HN 0.460 nan 8.270 nan 0.000 0.459 74 Y N 4.684 124.976 120.300 -0.013 0.000 2.724 74 Y HA 0.322 4.877 4.550 0.009 0.000 0.332 74 Y C -0.324 175.570 175.900 -0.010 0.000 1.276 74 Y CA -0.394 57.698 58.100 -0.013 0.000 1.597 74 Y CB 0.014 38.473 38.460 -0.003 0.000 1.584 74 Y HN 0.365 nan 8.280 nan 0.000 0.478 75 V N 1.793 121.618 119.914 -0.148 0.000 3.167 75 V HA 0.762 4.888 4.120 0.011 0.000 0.310 75 V C -2.952 173.026 176.094 -0.194 0.000 1.207 75 V CA -3.353 58.863 62.300 -0.140 0.000 1.059 75 V CB 1.908 33.697 31.823 -0.056 0.000 1.079 75 V HN 0.220 nan 8.190 nan 0.000 0.446 76 P HA 0.188 nan 4.420 nan 0.000 0.269 76 P C 0.549 177.774 177.300 -0.125 0.000 1.209 76 P CA 0.308 63.323 63.100 -0.142 0.000 0.776 76 P CB 0.635 32.276 31.700 -0.098 0.000 0.876 77 E N 1.869 121.993 120.200 -0.125 0.000 2.114 77 E HA -0.276 4.081 4.350 0.011 0.000 0.199 77 E C 1.011 177.556 176.600 -0.093 0.000 1.008 77 E CA 1.932 58.264 56.400 -0.114 0.000 0.810 77 E CB -0.577 29.061 29.700 -0.102 0.000 0.739 77 E HN 0.397 nan 8.360 nan 0.000 0.456 78 D N 0.097 120.451 120.400 -0.076 0.000 2.328 78 D HA -0.014 4.633 4.640 0.011 0.000 0.221 78 D C -0.509 175.760 176.300 -0.051 0.000 1.072 78 D CA 0.016 53.980 54.000 -0.060 0.000 0.850 78 D CB -0.005 40.766 40.800 -0.050 0.000 0.922 78 D HN 0.144 nan 8.370 nan 0.000 0.516 79 D N 0.071 120.437 120.400 -0.056 0.000 2.345 79 D HA -0.051 4.595 4.640 0.011 0.000 0.247 79 D C 0.495 176.775 176.300 -0.033 0.000 1.108 79 D CA -0.205 53.770 54.000 -0.042 0.000 0.894 79 D CB 1.127 41.899 40.800 -0.046 0.000 1.203 79 D HN 0.018 nan 8.370 nan 0.000 0.430 80 D N 2.484 122.873 120.400 -0.018 0.000 2.263 80 D HA -0.130 4.516 4.640 0.011 0.000 0.208 80 D C 1.153 177.454 176.300 0.001 0.000 0.971 80 D CA 0.926 54.922 54.000 -0.007 0.000 0.867 80 D CB 0.194 40.994 40.800 0.001 0.000 0.929 80 D HN 0.601 nan 8.370 nan 0.000 0.492 81 E N 0.040 120.239 120.200 -0.001 0.000 2.482 81 E HA -0.001 4.355 4.350 0.011 0.000 0.196 81 E C 0.334 176.935 176.600 0.002 0.000 1.047 81 E CA 0.009 56.416 56.400 0.011 0.000 0.869 81 E CB 0.368 30.078 29.700 0.015 0.000 0.836 81 E HN 0.036 nan 8.360 nan 0.000 0.520 82 R N 1.696 122.181 120.500 -0.026 0.000 2.421 82 R HA 0.054 4.401 4.340 0.011 0.000 0.305 82 R C 0.655 176.929 176.300 -0.044 0.000 1.039 82 R CA -0.044 56.020 56.100 -0.060 0.000 1.003 82 R CB 0.307 30.548 30.300 -0.099 0.000 0.959 82 R HN 0.145 nan 8.270 nan 0.000 0.427 83 N N 1.919 120.592 118.700 -0.044 0.000 2.149 83 N HA -0.191 4.556 4.740 0.011 0.000 0.188 83 N C 1.607 177.111 175.510 -0.010 0.000 1.019 83 N CA 0.933 54.001 53.050 0.030 0.000 0.857 83 N CB -0.066 38.487 38.487 0.111 0.000 0.997 83 N HN 0.403 nan 8.380 nan 0.000 0.426 84 L N 1.651 122.685 121.223 -0.314 0.000 1.994 84 L HA -0.129 4.218 4.340 0.011 0.000 0.208 84 L C 2.182 178.977 176.870 -0.124 0.000 1.071 84 L CA 1.861 56.462 54.840 -0.398 0.000 0.745 84 L CB -0.669 41.041 42.059 -0.581 0.000 0.892 84 L HN 0.058 nan 8.230 nan 0.000 0.431 85 K N -0.957 119.380 120.400 -0.105 0.000 2.032 85 K HA -0.240 4.087 4.320 0.011 0.000 0.209 85 K C 2.108 178.706 176.600 -0.003 0.000 1.048 85 K CA 1.994 58.249 56.287 -0.053 0.000 0.927 85 K CB -0.196 32.273 32.500 -0.052 0.000 0.712 85 K HN 0.542 nan 8.250 nan 0.000 0.441 86 Q N -0.327 119.487 119.800 0.023 0.000 2.096 86 Q HA -0.166 4.181 4.340 0.011 0.000 0.204 86 Q C 2.120 178.169 176.000 0.082 0.000 0.982 86 Q CA 1.597 57.434 55.803 0.056 0.000 0.850 86 Q CB -0.178 28.603 28.738 0.072 0.000 0.901 86 Q HN 0.446 nan 8.270 nan 0.000 0.422 87 A N 1.080 123.979 122.820 0.133 0.000 1.930 87 A HA -0.163 4.163 4.320 0.011 0.000 0.217 87 A C 1.992 179.610 177.584 0.057 0.000 1.175 87 A CA 1.017 53.153 52.037 0.164 0.000 0.627 87 A CB -0.318 18.931 19.000 0.415 0.000 0.815 87 A HN 0.183 nan 8.150 nan 0.000 0.443 88 R N -0.691 119.825 120.500 0.025 0.000 2.073 88 R HA -0.085 4.261 4.340 0.011 0.000 0.234 88 R C 2.454 178.717 176.300 -0.061 0.000 1.134 88 R CA 1.539 57.610 56.100 -0.049 0.000 0.952 88 R CB -0.283 29.987 30.300 -0.049 0.000 0.850 88 R HN 0.468 nan 8.270 nan 0.000 0.433 89 R N -0.153 120.351 120.500 0.006 0.000 2.092 89 R HA -0.025 4.321 4.340 0.011 0.000 0.231 89 R C 2.197 178.583 176.300 0.145 0.000 1.119 89 R CA 1.235 57.373 56.100 0.063 0.000 0.970 89 R CB -0.196 30.136 30.300 0.053 0.000 0.864 89 R HN 0.186 nan 8.270 nan 0.000 0.440 90 A N 0.175 123.052 122.820 0.096 0.000 2.014 90 A HA -0.061 4.265 4.320 0.011 0.000 0.218 90 A C 1.716 179.385 177.584 0.141 0.000 1.163 90 A CA 1.054 53.171 52.037 0.134 0.000 0.652 90 A CB 0.105 19.162 19.000 0.095 0.000 0.808 90 A HN 0.280 nan 8.150 nan 0.000 0.449 91 L N -2.949 118.169 121.223 -0.175 0.000 2.230 91 L HA 0.316 4.663 4.340 0.011 0.000 0.164 91 L C 1.651 178.027 176.870 -0.822 0.000 1.237 91 L CA 0.459 55.034 54.840 -0.442 0.000 1.030 91 L CB -0.487 41.458 42.059 -0.190 0.000 2.103 91 L HN 0.169 nan 8.230 nan 0.000 0.490 92 L N 1.011 121.958 121.223 -0.459 0.000 2.042 92 L HA -0.149 4.198 4.340 0.011 0.000 0.210 92 L C 1.730 178.369 176.870 -0.384 0.000 1.076 92 L CA 1.452 56.068 54.840 -0.373 0.000 0.749 92 L CB -0.882 41.079 42.059 -0.163 0.000 0.893 92 L HN 0.404 nan 8.230 nan 0.000 0.432 93 N N -0.274 118.210 118.700 -0.360 0.000 2.519 93 N HA -0.145 4.601 4.740 0.011 0.000 0.186 93 N C 1.068 176.475 175.510 -0.172 0.000 1.062 93 N CA 0.971 53.895 53.050 -0.211 0.000 0.910 93 N CB -0.249 38.191 38.487 -0.079 0.000 0.958 93 N HN 0.648 nan 8.380 nan 0.000 0.445 94 H N -2.588 116.392 119.070 -0.150 0.000 2.750 94 H HA 0.337 4.899 4.556 0.010 0.000 0.252 94 H C -0.149 175.043 175.328 -0.227 0.000 1.176 94 H CA -0.448 55.510 56.048 -0.151 0.000 0.987 94 H CB -0.568 29.131 29.762 -0.107 0.000 1.810 94 H HN -0.097 nan 8.280 nan 0.000 0.630 95 V N -1.979 117.705 119.914 -0.383 0.000 3.001 95 V HA 0.393 4.519 4.120 0.011 0.000 0.314 95 V C -0.353 175.482 176.094 -0.431 0.000 1.099 95 V CA -1.021 60.951 62.300 -0.546 0.000 0.989 95 V CB 2.723 33.797 31.823 -1.248 0.000 1.040 95 V HN -0.036 nan 8.190 nan 0.000 0.434 96 D N 2.455 122.662 120.400 -0.322 0.000 2.994 96 D HA 0.326 4.972 4.640 0.011 0.000 0.240 96 D C -0.042 176.219 176.300 -0.064 0.000 1.195 96 D CA 0.406 54.330 54.000 -0.127 0.000 0.957 96 D CB 0.403 41.194 40.800 -0.015 0.000 1.105 96 D HN 0.688 nan 8.370 nan 0.000 0.477 97 I N 1.080 121.560 120.570 -0.151 0.000 2.395 97 I HA 0.219 4.396 4.170 0.011 0.000 0.289 97 I C -2.204 173.861 176.117 -0.085 0.000 1.023 97 I CA -2.028 59.237 61.300 -0.058 0.000 1.350 97 I CB 1.171 39.124 38.000 -0.079 0.000 1.409 97 I HN -0.169 nan 8.210 nan 0.000 0.507 98 P HA 0.084 nan 4.420 nan 0.000 0.267 98 P C 0.419 177.652 177.300 -0.111 0.000 1.205 98 P CA -0.194 62.857 63.100 -0.081 0.000 0.765 98 P CB 0.853 32.510 31.700 -0.073 0.000 0.828 99 S N 2.216 117.860 115.700 -0.094 0.000 2.442 99 S HA -0.187 4.290 4.470 0.011 0.000 0.236 99 S C 1.382 175.903 174.600 -0.131 0.000 1.007 99 S CA 1.093 59.230 58.200 -0.105 0.000 0.965 99 S CB -0.930 62.224 63.200 -0.076 0.000 0.773 99 S HN 0.570 nan 8.310 nan 0.000 0.504 100 N N 1.386 120.025 118.700 -0.101 0.000 2.521 100 N HA -0.066 4.680 4.740 0.011 0.000 0.188 100 N C 1.094 176.509 175.510 -0.158 0.000 1.146 100 N CA 0.561 53.562 53.050 -0.081 0.000 0.893 100 N CB -0.545 37.942 38.487 -0.001 0.000 0.975 100 N HN 0.651 nan 8.380 nan 0.000 0.451 101 Q N -0.230 119.414 119.800 -0.260 0.000 2.247 101 Q HA 0.274 4.620 4.340 0.011 0.000 0.211 101 Q C -0.658 175.007 176.000 -0.559 0.000 0.861 101 Q CA -0.095 55.502 55.803 -0.344 0.000 0.949 101 Q CB 1.405 29.897 28.738 -0.410 0.000 1.115 101 Q HN 0.127 nan 8.270 nan 0.000 0.507 102 V N 1.992 121.567 119.914 -0.564 0.000 2.384 102 V HA 0.223 4.350 4.120 0.011 0.000 0.287 102 V C -0.461 175.403 176.094 -0.384 0.000 1.020 102 V CA -0.676 61.416 62.300 -0.345 0.000 0.850 102 V CB 1.128 32.897 31.823 -0.091 0.000 0.987 102 V HN 0.245 nan 8.190 nan 0.000 0.436 103 H N 5.508 124.673 119.070 0.159 0.000 2.645 103 H HA 0.349 4.911 4.556 0.010 0.000 0.257 103 H C -2.600 173.029 175.328 0.502 0.000 1.269 103 H CA -1.778 54.428 56.048 0.263 0.000 1.409 103 H CB 1.574 31.434 29.762 0.163 0.000 1.434 103 H HN 0.459 nan 8.280 nan 0.000 0.505 104 P HA 0.206 nan 4.420 nan 0.000 0.278 104 P C 0.265 177.532 177.300 -0.055 0.000 1.258 104 P CA -0.598 62.406 63.100 -0.159 0.000 0.811 104 P CB 1.613 33.063 31.700 -0.416 0.000 1.063 105 M N 0.622 120.004 119.600 -0.364 0.000 2.267 105 M HA 0.452 4.939 4.480 0.011 0.000 0.303 105 M C 0.847 177.083 176.300 -0.107 0.000 1.164 105 M CA -0.631 54.451 55.300 -0.363 0.000 1.060 105 M CB 0.716 33.025 32.600 -0.485 0.000 1.455 105 M HN 0.355 nan 8.290 nan 0.000 0.483 106 A N 1.000 123.854 122.820 0.056 0.000 2.366 106 A HA 0.650 4.977 4.320 0.011 0.000 0.249 106 A C -0.191 177.449 177.584 0.094 0.000 1.084 106 A CA -0.373 51.767 52.037 0.171 0.000 0.794 106 A CB 0.054 19.308 19.000 0.422 0.000 1.034 106 A HN 0.861 nan 8.150 nan 0.000 0.491 107 A N 0.131 122.928 122.820 -0.038 0.000 2.281 107 A HA 0.574 4.900 4.320 0.011 0.000 0.329 107 A C 1.337 178.569 177.584 -0.587 0.000 1.122 107 A CA 0.183 52.068 52.037 -0.253 0.000 0.850 107 A CB 0.474 19.360 19.000 -0.190 0.000 1.207 107 A HN 1.841 nan 8.150 nan 0.000 0.495 108 S N -0.116 115.036 115.700 -0.914 0.000 2.447 108 S HA -0.130 4.347 4.470 0.011 0.000 0.233 108 S C 0.600 174.949 174.600 -0.419 0.000 1.006 108 S CA 1.447 58.966 58.200 -1.134 0.000 0.957 108 S CB -0.335 62.418 63.200 -0.744 0.000 0.773 108 S HN 0.774 nan 8.310 nan 0.000 0.507 109 D N 0.935 121.171 120.400 -0.273 0.000 2.388 109 D HA 0.321 4.967 4.640 0.011 0.000 0.221 109 D C 0.892 177.124 176.300 -0.113 0.000 1.133 109 D CA -0.026 53.887 54.000 -0.146 0.000 0.831 109 D CB -0.348 40.383 40.800 -0.116 0.000 0.962 109 D HN 0.406 nan 8.370 nan 0.000 0.502 110 G N 0.232 108.965 108.800 -0.111 0.000 2.666 110 G HA2 0.043 4.009 3.960 0.011 0.000 0.207 110 G HA3 0.043 4.009 3.960 0.011 0.000 0.207 110 G C 0.571 175.401 174.900 -0.118 0.000 1.481 110 G CA -0.291 44.760 45.100 -0.082 0.000 1.071 110 G HN -0.076 nan 8.290 nan 0.000 0.572 111 D N -0.498 119.742 120.400 -0.267 0.000 2.219 111 D HA -0.022 4.625 4.640 0.011 0.000 0.205 111 D C 1.830 177.833 176.300 -0.495 0.000 0.970 111 D CA 0.968 54.649 54.000 -0.532 0.000 0.851 111 D CB 0.004 40.249 40.800 -0.926 0.000 0.943 111 D HN 0.284 nan 8.370 nan 0.000 0.488 112 F N -0.097 119.915 119.950 0.102 0.000 2.695 112 F HA 0.277 4.810 4.527 0.010 0.000 0.303 112 F C 1.971 177.853 175.800 0.136 0.000 1.091 112 F CA 0.012 58.082 58.000 0.117 0.000 1.300 112 F CB 0.128 39.206 39.000 0.130 0.000 1.071 112 F HN -0.063 nan 8.300 nan 0.000 0.578 113 G N 1.331 110.284 108.800 0.255 0.000 2.651 113 G HA2 -0.375 3.591 3.960 0.011 0.000 0.315 113 G HA3 -0.375 3.591 3.960 0.011 0.000 0.315 113 G C 1.448 176.517 174.900 0.281 0.000 1.258 113 G CA 0.223 45.445 45.100 0.202 0.000 1.002 113 G HN 0.524 nan 8.290 nan 0.000 0.551 114 G N -0.164 108.742 108.800 0.177 0.000 2.744 114 G HA2 0.226 4.192 3.960 0.011 0.000 0.211 114 G HA3 0.226 4.192 3.960 0.011 0.000 0.211 114 G C 0.641 175.592 174.900 0.084 0.000 1.143 114 G CA 1.230 46.412 45.100 0.138 0.000 0.788 114 G HN 0.725 nan 8.290 nan 0.000 0.534 115 D N 0.810 121.277 120.400 0.112 0.000 2.558 115 D HA 0.119 4.765 4.640 0.011 0.000 0.221 115 D C 1.552 177.833 176.300 -0.032 0.000 1.143 115 D CA -0.511 53.523 54.000 0.056 0.000 1.010 115 D CB 0.501 41.365 40.800 0.106 0.000 1.068 115 D HN 0.007 nan 8.370 nan 0.000 0.511 116 L N 2.776 123.904 121.223 -0.158 0.000 2.093 116 L HA -0.067 4.279 4.340 0.011 0.000 0.208 116 L C 1.612 178.311 176.870 -0.285 0.000 1.085 116 L CA 1.656 56.267 54.840 -0.382 0.000 0.755 116 L CB -0.359 41.446 42.059 -0.423 0.000 0.904 116 L HN 0.238 nan 8.230 nan 0.000 0.435 117 D N -0.609 119.684 120.400 -0.178 0.000 2.104 117 D HA -0.218 4.428 4.640 0.011 0.000 0.194 117 D C 2.183 178.369 176.300 -0.190 0.000 0.994 117 D CA 1.512 55.426 54.000 -0.143 0.000 0.830 117 D CB -0.021 40.728 40.800 -0.085 0.000 0.959 117 D HN 0.417 nan 8.370 nan 0.000 0.452 118 A N 0.363 123.057 122.820 -0.210 0.000 1.940 118 A HA -0.043 4.284 4.320 0.011 0.000 0.219 118 A C 2.358 179.470 177.584 -0.786 0.000 1.176 118 A CA 2.347 54.178 52.037 -0.344 0.000 0.631 118 A CB -1.075 17.830 19.000 -0.158 0.000 0.814 118 A HN 0.342 nan 8.150 nan 0.000 0.446 119 A N -0.266 122.079 122.820 -0.792 0.000 1.898 119 A HA 0.187 4.514 4.320 0.011 0.000 0.216 119 A C 2.503 179.874 177.584 -0.355 0.000 1.181 119 A CA 2.013 53.575 52.037 -0.792 0.000 0.620 119 A CB -0.972 17.878 19.000 -0.249 0.000 0.819 119 A HN 1.050 nan 8.150 nan 0.000 0.442 120 A N -0.332 122.347 122.820 -0.235 0.000 1.902 120 A HA -0.021 4.305 4.320 0.011 0.000 0.217 120 A C 2.166 179.727 177.584 -0.038 0.000 1.181 120 A CA 1.449 53.438 52.037 -0.080 0.000 0.623 120 A CB -0.585 18.371 19.000 -0.073 0.000 0.818 120 A HN 0.460 nan 8.150 nan 0.000 0.443 121 L N -0.800 120.353 121.223 -0.117 0.000 2.083 121 L HA -0.190 4.156 4.340 0.011 0.000 0.209 121 L C 3.093 179.927 176.870 -0.060 0.000 1.083 121 L CA 0.931 55.724 54.840 -0.078 0.000 0.752 121 L CB -0.473 41.532 42.059 -0.091 0.000 0.899 121 L HN 0.454 nan 8.230 nan 0.000 0.433 122 A N -0.760 121.977 122.820 -0.139 0.000 1.908 122 A HA -0.300 4.027 4.320 0.011 0.000 0.218 122 A C 2.169 179.814 177.584 0.101 0.000 1.181 122 A CA 1.686 53.710 52.037 -0.022 0.000 0.627 122 A CB -0.891 18.067 19.000 -0.070 0.000 0.818 122 A HN 0.441 nan 8.150 nan 0.000 0.445 123 Y N 0.364 120.660 120.300 -0.006 0.000 2.242 123 Y HA -0.148 4.409 4.550 0.012 0.000 0.291 123 Y C 2.341 178.277 175.900 0.059 0.000 1.137 123 Y CA 1.898 60.037 58.100 0.065 0.000 1.181 123 Y CB -0.376 38.130 38.460 0.077 0.000 0.989 123 Y HN 0.555 nan 8.280 nan 0.000 0.527 124 E N -0.544 119.685 120.200 0.048 0.000 2.097 124 E HA -0.281 4.076 4.350 0.011 0.000 0.196 124 E C 1.968 178.525 176.600 -0.073 0.000 1.000 124 E CA 1.726 58.109 56.400 -0.028 0.000 0.804 124 E CB 0.027 29.731 29.700 0.006 0.000 0.740 124 E HN 0.413 nan 8.360 nan 0.000 0.454 125 Q N -0.071 119.705 119.800 -0.041 0.000 2.167 125 Q HA -0.091 4.255 4.340 0.011 0.000 0.202 125 Q C 2.355 178.320 176.000 -0.059 0.000 0.970 125 Q CA 0.925 56.708 55.803 -0.034 0.000 0.855 125 Q CB -0.418 28.322 28.738 0.004 0.000 0.911 125 Q HN 0.273 nan 8.270 nan 0.000 0.438 126 V N 1.086 120.946 119.914 -0.090 0.000 2.343 126 V HA -0.223 3.904 4.120 0.011 0.000 0.247 126 V C 2.350 178.320 176.094 -0.207 0.000 1.051 126 V CA 1.332 63.553 62.300 -0.132 0.000 1.036 126 V CB -0.587 31.154 31.823 -0.138 0.000 0.654 126 V HN 0.263 nan 8.190 nan 0.000 0.451 127 L N -0.030 121.021 121.223 -0.288 0.000 2.046 127 L HA -0.145 4.202 4.340 0.011 0.000 0.208 127 L C 2.755 179.497 176.870 -0.214 0.000 1.077 127 L CA 1.550 56.221 54.840 -0.281 0.000 0.747 127 L CB -0.849 41.057 42.059 -0.255 0.000 0.896 127 L HN 0.368 nan 8.230 nan 0.000 0.432 128 A N 0.201 122.930 122.820 -0.152 0.000 1.902 128 A HA -0.179 4.147 4.320 0.011 0.000 0.217 128 A C 2.521 180.043 177.584 -0.104 0.000 1.181 128 A CA 1.765 53.732 52.037 -0.118 0.000 0.623 128 A CB -0.699 18.254 19.000 -0.079 0.000 0.818 128 A HN 0.402 nan 8.150 nan 0.000 0.443 129 A N -0.955 121.814 122.820 -0.086 0.000 1.972 129 A HA -0.028 4.298 4.320 0.011 0.000 0.219 129 A C 2.306 179.851 177.584 -0.065 0.000 1.169 129 A CA 1.925 53.928 52.037 -0.058 0.000 0.635 129 A CB -0.586 18.396 19.000 -0.030 0.000 0.810 129 A HN 0.425 nan 8.150 nan 0.000 0.446 130 S N -0.677 114.962 115.700 -0.101 0.000 2.527 130 S HA 0.400 4.876 4.470 0.011 0.000 0.222 130 S C 1.055 175.575 174.600 -0.133 0.000 0.985 130 S CA 0.299 58.451 58.200 -0.079 0.000 0.921 130 S CB -0.279 62.900 63.200 -0.036 0.000 0.772 130 S HN 0.744 nan 8.310 nan 0.000 0.529 131 A N 1.562 124.278 122.820 -0.173 0.000 2.332 131 A HA 0.723 5.049 4.320 0.011 0.000 0.258 131 A C 0.582 178.080 177.584 -0.144 0.000 1.087 131 A CA -0.313 51.600 52.037 -0.206 0.000 0.802 131 A CB -0.023 18.851 19.000 -0.210 0.000 1.042 131 A HN 0.437 nan 8.150 nan 0.000 0.489 132 A N 2.021 124.752 122.820 -0.149 0.000 2.547 132 A HA 0.460 4.787 4.320 0.011 0.000 0.233 132 A C -2.162 175.367 177.584 -0.092 0.000 1.067 132 A CA -0.703 51.269 52.037 -0.108 0.000 0.763 132 A CB -0.937 17.998 19.000 -0.108 0.000 1.007 132 A HN 0.628 nan 8.150 nan 0.000 0.506 133 P HA 0.180 nan 4.420 nan 0.000 0.260 133 P C 1.038 178.303 177.300 -0.059 0.000 1.172 133 P CA 2.068 65.135 63.100 -0.056 0.000 0.760 133 P CB 0.343 32.018 31.700 -0.042 0.000 0.773 134 G N 1.868 110.634 108.800 -0.057 0.000 2.179 134 G HA2 -0.189 3.777 3.960 0.011 0.000 0.260 134 G HA3 -0.189 3.777 3.960 0.011 0.000 0.260 134 G C -0.137 174.723 174.900 -0.066 0.000 0.977 134 G CA -0.225 44.843 45.100 -0.054 0.000 0.641 134 G HN 0.517 nan 8.290 nan 0.000 0.533 135 D N 0.447 120.795 120.400 -0.086 0.000 2.175 135 D HA 0.468 5.114 4.640 0.011 0.000 0.248 135 D C -0.811 175.420 176.300 -0.116 0.000 1.047 135 D CA -1.441 52.495 54.000 -0.108 0.000 0.883 135 D CB 1.778 42.491 40.800 -0.145 0.000 1.180 135 D HN 0.098 nan 8.370 nan 0.000 0.438 136 P HA 0.048 nan 4.420 nan 0.000 0.226 136 P C -0.307 176.907 177.300 -0.143 0.000 1.153 136 P CA 0.574 63.613 63.100 -0.101 0.000 0.777 136 P CB 0.680 32.337 31.700 -0.073 0.000 0.794 137 A N -1.358 121.333 122.820 -0.214 0.000 2.586 137 A HA 0.632 4.958 4.320 0.011 0.000 0.290 137 A C -3.167 174.097 177.584 -0.533 0.000 1.086 137 A CA -1.525 50.310 52.037 -0.337 0.000 0.665 137 A CB 0.399 19.239 19.000 -0.266 0.000 1.279 137 A HN -0.256 nan 8.150 nan 0.000 0.423 138 P HA 0.159 nan 4.420 nan 0.000 0.269 138 P C -0.778 175.848 177.300 -1.123 0.000 1.215 138 P CA -0.114 62.433 63.100 -0.922 0.000 0.780 138 P CB 0.305 31.391 31.700 -1.024 0.000 0.898 139 N N 2.580 120.907 118.700 -0.622 0.000 2.739 139 N HA 0.122 4.868 4.740 0.011 0.000 0.266 139 N C -0.467 174.850 175.510 -0.321 0.000 1.168 139 N CA 0.011 52.809 53.050 -0.420 0.000 1.055 139 N CB -0.788 37.564 38.487 -0.225 0.000 1.393 139 N HN 0.279 nan 8.380 nan 0.000 0.514 140 F N 0.881 120.755 119.950 -0.127 0.000 2.602 140 F HA -0.027 4.507 4.527 0.012 0.000 0.385 140 F C 1.875 177.618 175.800 -0.096 0.000 1.063 140 F CA -0.103 57.826 58.000 -0.119 0.000 1.233 140 F CB 0.519 39.438 39.000 -0.135 0.000 1.067 140 F HN 0.270 nan 8.300 nan 0.000 0.564 141 D N 1.753 122.205 120.400 0.087 0.000 2.097 141 D HA -0.089 4.557 4.640 0.011 0.000 0.195 141 D C 0.286 176.540 176.300 -0.076 0.000 0.989 141 D CA 1.560 55.561 54.000 0.001 0.000 0.827 141 D CB 0.166 40.959 40.800 -0.013 0.000 0.966 141 D HN 0.149 nan 8.370 nan 0.000 0.456 142 V N 0.606 120.428 119.914 -0.152 0.000 2.623 142 V HA 0.121 4.248 4.120 0.011 0.000 0.304 142 V C -0.558 175.366 176.094 -0.284 0.000 1.054 142 V CA -0.877 61.188 62.300 -0.391 0.000 0.882 142 V CB 2.505 33.840 31.823 -0.813 0.000 1.002 142 V HN 0.175 nan 8.190 nan 0.000 0.424 143 H N 5.416 124.284 119.070 -0.338 0.000 2.597 143 H HA 0.563 5.125 4.556 0.010 0.000 0.303 143 H C -0.713 174.430 175.328 -0.308 0.000 1.057 143 H CA -0.435 55.422 56.048 -0.318 0.000 1.261 143 H CB 1.106 30.717 29.762 -0.253 0.000 1.397 143 H HN 0.551 nan 8.280 nan 0.000 0.461 144 L N 5.954 127.170 121.223 -0.011 0.000 2.395 144 L HA 0.321 4.667 4.340 0.011 0.000 0.269 144 L C -0.094 176.831 176.870 0.092 0.000 1.133 144 L CA -0.335 54.505 54.840 0.000 0.000 0.812 144 L CB 0.752 42.772 42.059 -0.065 0.000 1.125 144 L HN 0.403 nan 8.230 nan 0.000 0.452 145 L N 1.254 122.471 121.223 -0.011 0.000 2.434 145 L HA 0.649 4.995 4.340 0.011 0.000 0.260 145 L C 0.194 177.018 176.870 -0.077 0.000 0.983 145 L CA -0.580 54.215 54.840 -0.077 0.000 0.820 145 L CB 2.115 44.047 42.059 -0.210 0.000 1.361 145 L HN 0.658 nan 8.230 nan 0.000 0.410 146 G N 1.267 110.018 108.800 -0.083 0.000 2.531 146 G HA2 0.742 4.708 3.960 0.011 0.000 0.313 146 G HA3 0.742 4.708 3.960 0.011 0.000 0.313 146 G C -1.135 173.664 174.900 -0.168 0.000 1.238 146 G CA -0.489 44.557 45.100 -0.091 0.000 0.994 146 G HN 0.505 nan 8.290 nan 0.000 0.493 147 M N 0.483 119.992 119.600 -0.153 0.000 2.324 147 M HA 0.514 5.000 4.480 0.011 0.000 0.288 147 M C 0.190 176.371 176.300 -0.199 0.000 1.097 147 M CA -0.596 54.575 55.300 -0.215 0.000 0.928 147 M CB 1.778 34.339 32.600 -0.065 0.000 1.648 147 M HN 0.745 nan 8.290 nan 0.000 0.460 148 G N 3.276 111.853 108.800 -0.373 0.000 2.616 148 G HA2 0.421 4.388 3.960 0.011 0.000 0.268 148 G HA3 0.421 4.388 3.960 0.011 0.000 0.268 148 G C -2.072 172.861 174.900 0.055 0.000 1.213 148 G CA -1.060 43.996 45.100 -0.074 0.000 0.926 148 G HN 0.584 nan 8.290 nan 0.000 0.523 149 P HA -0.109 nan 4.420 nan 0.000 0.221 149 P C 1.120 178.485 177.300 0.108 0.000 1.145 149 P CA 1.171 64.331 63.100 0.101 0.000 0.795 149 P CB 0.282 32.044 31.700 0.103 0.000 0.775 150 E N -0.377 119.914 120.200 0.150 0.000 2.465 150 E HA 0.099 4.456 4.350 0.011 0.000 0.191 150 E C 1.239 177.906 176.600 0.111 0.000 1.053 150 E CA 0.612 57.097 56.400 0.142 0.000 0.869 150 E CB -1.003 28.812 29.700 0.192 0.000 0.977 150 E HN 0.247 nan 8.360 nan 0.000 0.483 151 G N 2.323 111.171 108.800 0.079 0.000 2.176 151 G HA2 -0.303 3.664 3.960 0.011 0.000 0.253 151 G HA3 -0.303 3.664 3.960 0.011 0.000 0.253 151 G C 0.246 175.132 174.900 -0.024 0.000 0.979 151 G CA 0.296 45.421 45.100 0.042 0.000 0.641 151 G HN 0.770 nan 8.290 nan 0.000 0.530 152 H N 1.114 120.095 119.070 -0.148 0.000 2.897 152 H HA 0.512 5.074 4.556 0.010 0.000 0.347 152 H C 0.314 175.481 175.328 -0.268 0.000 1.068 152 H CA 0.571 56.413 56.048 -0.342 0.000 1.426 152 H CB 1.076 30.299 29.762 -0.899 0.000 1.410 152 H HN 0.717 nan 8.280 nan 0.000 0.597 153 I N 0.119 120.516 120.570 -0.289 0.000 2.934 153 I HA 0.355 4.531 4.170 0.011 0.000 0.306 153 I C 0.021 176.057 176.117 -0.135 0.000 1.110 153 I CA -0.920 60.217 61.300 -0.273 0.000 1.019 153 I CB 1.269 39.133 38.000 -0.227 0.000 1.227 153 I HN 0.776 nan 8.210 nan 0.000 0.434 154 N N 2.659 121.311 118.700 -0.078 0.000 1.156 154 N HA -0.272 4.475 4.740 0.011 0.000 0.125 154 N C 0.457 176.021 175.510 0.089 0.000 0.726 154 N CA 1.963 55.034 53.050 0.034 0.000 0.887 154 N CB -1.155 37.363 38.487 0.051 0.000 1.163 154 N HN 0.797 nan 8.380 nan 0.000 0.564 155 S N 0.428 116.195 115.700 0.112 0.000 2.525 155 S HA 0.447 4.923 4.470 0.011 0.000 0.242 155 S C -0.272 174.430 174.600 0.170 0.000 1.164 155 S CA -0.326 57.985 58.200 0.185 0.000 1.154 155 S CB -0.093 63.255 63.200 0.246 0.000 0.875 155 S HN 0.238 nan 8.310 nan 0.000 0.482 156 L N 2.130 123.363 121.223 0.017 0.000 2.272 156 L HA 0.519 4.865 4.340 0.011 0.000 0.284 156 L C -0.707 176.131 176.870 -0.053 0.000 1.045 156 L CA -0.310 54.551 54.840 0.034 0.000 0.842 156 L CB 0.123 42.184 42.059 0.003 0.000 1.224 156 L HN 0.242 nan 8.230 nan 0.000 0.430 157 F N 3.224 123.204 119.950 0.050 0.000 2.403 157 F HA 0.462 4.994 4.527 0.009 0.000 0.326 157 F C -1.751 174.065 175.800 0.026 0.000 1.081 157 F CA -2.427 55.597 58.000 0.039 0.000 1.041 157 F CB 0.764 39.748 39.000 -0.027 0.000 1.234 157 F HN 0.264 nan 8.300 nan 0.000 0.503 158 P HA -0.043 nan 4.420 nan 0.000 0.262 158 P C -0.645 176.720 177.300 0.108 0.000 1.182 158 P CA 0.758 63.882 63.100 0.040 0.000 0.761 158 P CB 0.048 31.812 31.700 0.106 0.000 0.795 159 H N -1.074 118.048 119.070 0.086 0.000 2.839 159 H HA -0.123 4.439 4.556 0.010 0.000 0.298 159 H C 0.087 175.451 175.328 0.060 0.000 1.224 159 H CA 1.015 57.100 56.048 0.062 0.000 1.144 159 H CB -1.916 27.876 29.762 0.050 0.000 1.372 159 H HN 0.549 nan 8.280 nan 0.000 0.408 160 S N -1.046 114.735 115.700 0.135 0.000 2.638 160 S HA 0.514 4.990 4.470 0.011 0.000 0.298 160 S C -1.624 173.023 174.600 0.078 0.000 1.111 160 S CA -1.371 56.895 58.200 0.110 0.000 1.027 160 S CB 3.252 66.536 63.200 0.140 0.000 1.064 160 S HN -0.215 nan 8.310 nan 0.000 0.525 161 P HA 0.009 nan 4.420 nan 0.000 0.218 161 P C 1.498 178.824 177.300 0.044 0.000 1.149 161 P CA 1.624 64.750 63.100 0.044 0.000 0.817 161 P CB -0.189 31.528 31.700 0.029 0.000 0.785 162 A N -0.580 122.274 122.820 0.057 0.000 1.933 162 A HA -0.138 4.188 4.320 0.011 0.000 0.218 162 A C 2.328 179.942 177.584 0.051 0.000 1.175 162 A CA 1.618 53.690 52.037 0.057 0.000 0.628 162 A CB -1.594 17.455 19.000 0.081 0.000 0.814 162 A HN 0.165 nan 8.150 nan 0.000 0.444 163 V N -0.400 119.546 119.914 0.053 0.000 3.217 163 V HA -0.037 4.089 4.120 0.011 0.000 0.264 163 V C 1.728 177.834 176.094 0.021 0.000 1.135 163 V CA 1.046 63.365 62.300 0.031 0.000 1.142 163 V CB -0.310 31.525 31.823 0.021 0.000 0.754 163 V HN 0.422 nan 8.190 nan 0.000 0.484 164 L N 0.145 121.385 121.223 0.027 0.000 2.509 164 L HA 0.241 4.588 4.340 0.011 0.000 0.222 164 L C 1.143 178.025 176.870 0.020 0.000 1.123 164 L CA 0.601 55.455 54.840 0.023 0.000 0.856 164 L CB -1.025 41.052 42.059 0.029 0.000 0.985 164 L HN 0.401 nan 8.230 nan 0.000 0.456 165 E N 0.095 120.309 120.200 0.022 0.000 2.417 165 E HA -0.019 4.338 4.350 0.011 0.000 0.261 165 E C 1.002 177.612 176.600 0.017 0.000 1.000 165 E CA 0.429 56.841 56.400 0.020 0.000 0.919 165 E CB 0.593 30.307 29.700 0.023 0.000 0.955 165 E HN 0.219 nan 8.360 nan 0.000 0.455 166 S N 1.509 117.217 115.700 0.014 0.000 2.603 166 S HA 0.140 4.617 4.470 0.011 0.000 0.232 166 S C 0.870 175.475 174.600 0.008 0.000 1.016 166 S CA 0.046 58.253 58.200 0.011 0.000 0.976 166 S CB 0.612 63.817 63.200 0.009 0.000 0.921 166 S HN 0.435 nan 8.310 nan 0.000 0.516 167 T N 1.253 115.812 114.554 0.008 0.000 3.238 167 T HA 0.306 4.662 4.350 0.011 0.000 0.242 167 T C 0.421 175.124 174.700 0.006 0.000 0.980 167 T CA -0.233 61.870 62.100 0.004 0.000 1.235 167 T CB 0.084 68.953 68.868 0.001 0.000 1.069 167 T HN 0.152 nan 8.240 nan 0.000 0.407 168 R N 2.023 122.529 120.500 0.009 0.000 2.638 168 R HA 0.113 4.460 4.340 0.011 0.000 0.268 168 R C 1.061 177.377 176.300 0.026 0.000 1.006 168 R CA 0.198 56.306 56.100 0.013 0.000 1.088 168 R CB 0.223 30.532 30.300 0.015 0.000 0.950 168 R HN 0.289 nan 8.270 nan 0.000 0.419 169 M N 1.122 120.740 119.600 0.031 0.000 2.349 169 M HA 0.041 4.527 4.480 0.011 0.000 0.266 169 M C 0.379 176.735 176.300 0.094 0.000 1.076 169 M CA 0.987 56.322 55.300 0.057 0.000 1.126 169 M CB 0.052 32.677 32.600 0.042 0.000 1.392 169 M HN 0.214 nan 8.290 nan 0.000 0.440 170 V N 0.475 120.441 119.914 0.087 0.000 2.808 170 V HA 0.632 4.758 4.120 0.011 0.000 0.308 170 V C -0.446 175.683 176.094 0.059 0.000 1.099 170 V CA -1.248 61.120 62.300 0.113 0.000 0.920 170 V CB 2.237 34.172 31.823 0.186 0.000 1.014 170 V HN 0.085 nan 8.190 nan 0.000 0.425 171 V N 0.654 120.595 119.914 0.045 0.000 3.130 171 V HA 1.036 5.162 4.120 0.011 0.000 0.310 171 V C 0.082 176.169 176.094 -0.012 0.000 1.158 171 V CA -0.919 61.388 62.300 0.011 0.000 1.029 171 V CB 1.851 33.684 31.823 0.016 0.000 1.057 171 V HN 1.338 nan 8.190 nan 0.000 0.436 172 A N 1.429 124.222 122.820 -0.045 0.000 2.388 172 A HA 0.700 5.026 4.320 0.011 0.000 0.257 172 A C -0.212 177.349 177.584 -0.037 0.000 1.095 172 A CA -0.332 51.658 52.037 -0.078 0.000 0.791 172 A CB 0.633 19.564 19.000 -0.115 0.000 1.029 172 A HN 1.479 nan 8.150 nan 0.000 0.489 173 V N 3.497 123.391 119.914 -0.033 0.000 2.326 173 V HA 0.192 4.319 4.120 0.011 0.000 0.281 173 V C -0.204 175.871 176.094 -0.031 0.000 1.015 173 V CA -0.400 61.899 62.300 -0.002 0.000 0.823 173 V CB 1.168 33.026 31.823 0.059 0.000 1.009 173 V HN 0.986 nan 8.190 nan 0.000 0.436 174 D N 2.728 123.105 120.400 -0.038 0.000 2.333 174 D HA -0.012 4.634 4.640 0.011 0.000 0.208 174 D C 0.812 177.085 176.300 -0.046 0.000 0.984 174 D CA 0.787 54.761 54.000 -0.043 0.000 0.873 174 D CB 0.503 41.281 40.800 -0.038 0.000 0.935 174 D HN 0.811 nan 8.370 nan 0.000 0.521 175 D N -0.807 119.553 120.400 -0.066 0.000 2.712 175 D HA -0.024 4.623 4.640 0.011 0.000 0.300 175 D C -0.005 176.183 176.300 -0.188 0.000 1.521 175 D CA -0.340 53.602 54.000 -0.096 0.000 0.790 175 D CB -0.554 40.203 40.800 -0.072 0.000 1.155 175 D HN -0.238 nan 8.370 nan 0.000 0.456 176 S N 2.069 117.625 115.700 -0.239 0.000 2.563 176 S HA 0.071 4.548 4.470 0.011 0.000 0.294 176 S C -1.004 173.302 174.600 -0.490 0.000 1.279 176 S CA -0.445 57.440 58.200 -0.526 0.000 1.069 176 S CB 0.898 63.856 63.200 -0.403 0.000 0.828 176 S HN 0.084 nan 8.310 nan 0.000 0.497 177 P HA 0.074 nan 4.420 nan 0.000 0.241 177 P C -0.177 176.960 177.300 -0.272 0.000 1.191 177 P CA 0.575 63.455 63.100 -0.368 0.000 0.771 177 P CB 0.086 31.598 31.700 -0.314 0.000 0.929 178 K N 1.575 121.766 120.400 -0.348 0.000 2.274 178 K HA 0.383 4.709 4.320 0.011 0.000 0.262 178 K C -2.563 173.990 176.600 -0.078 0.000 0.961 178 K CA -2.823 53.393 56.287 -0.119 0.000 0.833 178 K CB 1.837 34.349 32.500 0.019 0.000 1.102 178 K HN -0.158 nan 8.250 nan 0.000 0.436 179 P HA 0.109 nan 4.420 nan 0.000 0.272 179 P C -2.580 174.736 177.300 0.027 0.000 1.223 179 P CA -1.103 61.992 63.100 -0.008 0.000 0.784 179 P CB 0.005 31.705 31.700 0.000 0.000 0.923 180 P HA 0.181 nan 4.420 nan 0.000 0.274 180 P C -1.966 175.339 177.300 0.009 0.000 1.231 180 P CA -1.718 61.395 63.100 0.021 0.000 0.790 180 P CB -0.112 31.609 31.700 0.035 0.000 0.951 181 P HA -0.041 nan 4.420 nan 0.000 0.221 181 P C 0.183 177.476 177.300 -0.012 0.000 1.150 181 P CA 1.284 64.364 63.100 -0.034 0.000 0.800 181 P CB 0.488 32.172 31.700 -0.027 0.000 0.787 182 R N 0.319 120.843 120.500 0.040 0.000 2.338 182 R HA 0.576 4.922 4.340 0.011 0.000 0.317 182 R C 0.046 176.406 176.300 0.100 0.000 0.968 182 R CA -0.501 55.634 56.100 0.059 0.000 0.849 182 R CB 1.742 32.105 30.300 0.104 0.000 1.128 182 R HN 0.006 nan 8.270 nan 0.000 0.448 183 R N 1.713 122.247 120.500 0.057 0.000 2.817 183 R HA 0.552 4.898 4.340 0.011 0.000 0.268 183 R C -0.830 175.479 176.300 0.015 0.000 1.027 183 R CA -0.692 55.456 56.100 0.080 0.000 0.928 183 R CB 1.743 32.109 30.300 0.111 0.000 1.228 183 R HN 0.430 nan 8.270 nan 0.000 0.469 184 I N -0.108 120.475 120.570 0.022 0.000 2.474 184 I HA 0.501 4.677 4.170 0.011 0.000 0.294 184 I C -0.390 175.740 176.117 0.023 0.000 1.005 184 I CA -0.509 60.781 61.300 -0.016 0.000 1.113 184 I CB 2.371 40.338 38.000 -0.055 0.000 1.289 184 I HN 0.425 nan 8.210 nan 0.000 0.436 185 T N 6.196 120.777 114.554 0.045 0.000 2.909 185 T HA 0.570 4.926 4.350 0.011 0.000 0.299 185 T C -0.639 174.125 174.700 0.107 0.000 1.073 185 T CA -0.550 61.598 62.100 0.081 0.000 0.999 185 T CB 1.016 69.939 68.868 0.092 0.000 1.098 185 T HN 0.317 nan 8.240 nan 0.000 0.477 186 L N 3.840 125.145 121.223 0.136 0.000 2.452 186 L HA 0.413 4.759 4.340 0.011 0.000 0.267 186 L C 1.372 178.304 176.870 0.103 0.000 1.188 186 L CA -0.667 54.263 54.840 0.150 0.000 0.821 186 L CB 0.859 43.032 42.059 0.189 0.000 1.102 186 L HN 0.815 nan 8.230 nan 0.000 0.470 187 T N -1.520 113.087 114.554 0.089 0.000 2.897 187 T HA 0.394 4.750 4.350 0.011 0.000 0.278 187 T C 1.300 176.024 174.700 0.039 0.000 0.981 187 T CA -0.908 61.226 62.100 0.056 0.000 0.973 187 T CB 1.155 70.053 68.868 0.050 0.000 1.092 187 T HN 0.442 nan 8.240 nan 0.000 0.543 188 L N 0.433 121.667 121.223 0.018 0.000 2.012 188 L HA 0.005 4.352 4.340 0.011 0.000 0.210 188 L C -0.541 176.339 176.870 0.017 0.000 1.073 188 L CA 1.295 56.136 54.840 0.002 0.000 0.748 188 L CB -1.801 40.256 42.059 -0.003 0.000 0.891 188 L HN 0.501 nan 8.230 nan 0.000 0.431 189 P HA -0.216 nan 4.420 nan 0.000 0.216 189 P C 1.506 178.837 177.300 0.052 0.000 1.153 189 P CA 1.993 65.110 63.100 0.028 0.000 0.858 189 P CB -0.026 31.687 31.700 0.022 0.000 0.789 190 A N -0.757 122.112 122.820 0.083 0.000 1.902 190 A HA -0.181 4.145 4.320 0.011 0.000 0.217 190 A C 2.216 179.936 177.584 0.227 0.000 1.181 190 A CA 1.550 53.686 52.037 0.165 0.000 0.623 190 A CB -1.629 17.484 19.000 0.187 0.000 0.818 190 A HN 0.123 nan 8.150 nan 0.000 0.443 191 I N -0.550 120.097 120.570 0.129 0.000 2.226 191 I HA -0.300 3.877 4.170 0.011 0.000 0.245 191 I C 2.483 178.643 176.117 0.072 0.000 1.100 191 I CA 1.467 62.806 61.300 0.065 0.000 1.374 191 I CB -0.433 37.482 38.000 -0.142 0.000 1.057 191 I HN 0.416 nan 8.210 nan 0.000 0.413 192 Q N 0.301 120.130 119.800 0.047 0.000 2.488 192 Q HA -0.058 4.288 4.340 0.011 0.000 0.211 192 Q C 2.033 178.058 176.000 0.041 0.000 0.967 192 Q CA 0.482 56.305 55.803 0.032 0.000 0.926 192 Q CB -0.002 28.746 28.738 0.016 0.000 0.992 192 Q HN 0.463 nan 8.270 nan 0.000 0.506 193 R N 0.179 120.719 120.500 0.067 0.000 2.193 193 R HA 0.062 4.409 4.340 0.011 0.000 0.213 193 R C 0.429 176.751 176.300 0.037 0.000 1.055 193 R CA 0.120 56.230 56.100 0.016 0.000 0.995 193 R CB 0.221 30.491 30.300 -0.049 0.000 0.893 193 R HN 0.039 nan 8.270 nan 0.000 0.459 194 S N 0.952 116.744 115.700 0.153 0.000 2.549 194 S HA 0.094 4.571 4.470 0.011 0.000 0.283 194 S C 1.023 175.664 174.600 0.068 0.000 1.320 194 S CA -0.271 58.032 58.200 0.171 0.000 1.058 194 S CB 1.369 64.698 63.200 0.215 0.000 0.882 194 S HN 0.248 nan 8.310 nan 0.000 0.498 195 R N 1.599 122.126 120.500 0.044 0.000 2.083 195 R HA -0.060 4.286 4.340 0.011 0.000 0.237 195 R C 0.234 176.567 176.300 0.055 0.000 1.137 195 R CA 1.206 57.326 56.100 0.033 0.000 0.951 195 R CB 0.028 30.341 30.300 0.021 0.000 0.851 195 R HN 0.678 nan 8.270 nan 0.000 0.434 196 E N -0.200 120.026 120.200 0.044 0.000 2.266 196 E HA 0.374 4.730 4.350 0.011 0.000 0.268 196 E C -1.545 175.049 176.600 -0.009 0.000 0.879 196 E CA -0.597 55.851 56.400 0.080 0.000 0.762 196 E CB 3.135 32.940 29.700 0.176 0.000 1.199 196 E HN -0.186 nan 8.360 nan 0.000 0.422 197 V N 2.713 122.674 119.914 0.078 0.000 2.444 197 V HA 0.380 4.507 4.120 0.011 0.000 0.294 197 V C -1.239 174.971 176.094 0.193 0.000 1.022 197 V CA -0.817 61.485 62.300 0.003 0.000 0.850 197 V CB 0.914 32.688 31.823 -0.082 0.000 0.992 197 V HN 0.585 nan 8.190 nan 0.000 0.426 198 W N 5.375 126.588 121.300 -0.144 0.000 2.532 198 W HA 0.736 5.402 4.660 0.009 0.000 0.321 198 W C -0.890 175.485 176.519 -0.239 0.000 1.037 198 W CA -1.692 55.551 57.345 -0.171 0.000 1.220 198 W CB 1.238 30.644 29.460 -0.090 0.000 1.361 198 W HN 0.291 nan 8.180 nan 0.000 0.468 199 L N 4.374 125.508 121.223 -0.148 0.000 2.287 199 L HA 0.435 4.782 4.340 0.011 0.000 0.287 199 L C -0.359 176.468 176.870 -0.072 0.000 1.022 199 L CA -0.632 54.050 54.840 -0.263 0.000 0.814 199 L CB 0.732 42.342 42.059 -0.749 0.000 1.217 199 L HN 0.073 nan 8.230 nan 0.000 0.420 200 L N 5.332 126.546 121.223 -0.015 0.000 2.283 200 L HA 0.546 4.892 4.340 0.011 0.000 0.281 200 L C -0.637 176.261 176.870 0.046 0.000 1.033 200 L CA -0.081 54.780 54.840 0.035 0.000 0.848 200 L CB 1.364 43.441 42.059 0.031 0.000 1.226 200 L HN 0.243 nan 8.230 nan 0.000 0.429 201 V N 1.714 121.687 119.914 0.099 0.000 2.482 201 V HA 0.784 4.910 4.120 0.011 0.000 0.295 201 V C -0.289 175.873 176.094 0.113 0.000 1.026 201 V CA -0.499 61.870 62.300 0.116 0.000 0.856 201 V CB 1.758 33.705 31.823 0.206 0.000 1.001 201 V HN 0.723 nan 8.190 nan 0.000 0.424 202 S N 2.453 118.202 115.700 0.082 0.000 2.549 202 S HA 1.004 5.481 4.470 0.011 0.000 0.280 202 S C -0.244 174.392 174.600 0.060 0.000 1.109 202 S CA -0.234 58.010 58.200 0.074 0.000 0.905 202 S CB 2.087 65.325 63.200 0.063 0.000 1.081 202 S HN 2.342 nan 8.310 nan 0.000 0.477 203 G N 2.263 111.095 108.800 0.054 0.000 2.640 203 G HA2 0.100 4.066 3.960 0.011 0.000 0.686 203 G HA3 0.100 4.066 3.960 0.011 0.000 0.686 203 G C -2.464 172.460 174.900 0.041 0.000 1.229 203 G CA -0.318 44.809 45.100 0.045 0.000 0.796 203 G HN 0.570 nan 8.290 nan 0.000 0.654 204 P HA -0.008 nan 4.420 nan 0.000 0.223 204 P C 1.851 179.169 177.300 0.030 0.000 1.151 204 P CA 1.679 64.795 63.100 0.028 0.000 0.787 204 P CB -0.019 31.696 31.700 0.024 0.000 0.788 205 G N 0.612 109.434 108.800 0.037 0.000 2.534 205 G HA2 -0.157 3.810 3.960 0.011 0.000 0.217 205 G HA3 -0.157 3.810 3.960 0.011 0.000 0.217 205 G C 1.478 176.406 174.900 0.047 0.000 1.128 205 G CA 0.380 45.506 45.100 0.042 0.000 0.784 205 G HN 0.234 nan 8.290 nan 0.000 0.542 206 K N 0.530 120.958 120.400 0.047 0.000 2.367 206 K HA 0.343 4.669 4.320 0.011 0.000 0.194 206 K C 2.463 179.087 176.600 0.039 0.000 1.027 206 K CA 0.605 56.924 56.287 0.053 0.000 1.075 206 K CB 0.325 32.866 32.500 0.067 0.000 0.845 206 K HN 0.208 nan 8.250 nan 0.000 0.529 207 A N 2.261 125.096 122.820 0.024 0.000 1.902 207 A HA -0.190 4.136 4.320 0.011 0.000 0.217 207 A C 1.807 179.381 177.584 -0.016 0.000 1.181 207 A CA 1.691 53.729 52.037 0.001 0.000 0.623 207 A CB -0.254 18.746 19.000 -0.000 0.000 0.818 207 A HN 0.209 nan 8.150 nan 0.000 0.443 208 D N -0.071 120.328 120.400 -0.002 0.000 2.097 208 D HA -0.052 4.594 4.640 0.011 0.000 0.197 208 D C 2.311 178.604 176.300 -0.011 0.000 0.984 208 D CA 1.399 55.395 54.000 -0.007 0.000 0.826 208 D CB -0.236 40.569 40.800 0.008 0.000 0.973 208 D HN 0.434 nan 8.370 nan 0.000 0.460 209 A N 1.131 123.958 122.820 0.011 0.000 1.902 209 A HA -0.140 4.187 4.320 0.011 0.000 0.217 209 A C 2.587 180.164 177.584 -0.011 0.000 1.181 209 A CA 1.103 53.153 52.037 0.022 0.000 0.623 209 A CB -0.849 18.185 19.000 0.055 0.000 0.818 209 A HN 0.105 nan 8.150 nan 0.000 0.443 210 V N -0.077 119.815 119.914 -0.037 0.000 2.252 210 V HA -0.326 3.800 4.120 0.011 0.000 0.249 210 V C 3.085 178.994 176.094 -0.309 0.000 1.056 210 V CA 2.261 64.444 62.300 -0.194 0.000 1.022 210 V CB -1.315 30.420 31.823 -0.148 0.000 0.641 210 V HN 0.642 nan 8.190 nan 0.000 0.445 211 A N -0.257 122.450 122.820 -0.188 0.000 1.902 211 A HA -0.129 4.197 4.320 0.011 0.000 0.217 211 A C 2.409 179.908 177.584 -0.143 0.000 1.181 211 A CA 2.217 54.150 52.037 -0.173 0.000 0.623 211 A CB -0.849 18.087 19.000 -0.107 0.000 0.818 211 A HN 0.616 nan 8.150 nan 0.000 0.443 212 A N -0.313 122.453 122.820 -0.091 0.000 1.933 212 A HA 0.177 4.504 4.320 0.011 0.000 0.218 212 A C 2.461 180.009 177.584 -0.060 0.000 1.175 212 A CA 2.037 54.041 52.037 -0.056 0.000 0.628 212 A CB -0.869 18.120 19.000 -0.018 0.000 0.814 212 A HN 1.017 nan 8.150 nan 0.000 0.444 213 A N -0.326 122.445 122.820 -0.081 0.000 1.897 213 A HA 0.029 4.355 4.320 0.011 0.000 0.215 213 A C 2.065 179.596 177.584 -0.088 0.000 1.181 213 A CA 1.381 53.404 52.037 -0.024 0.000 0.620 213 A CB -0.479 18.579 19.000 0.098 0.000 0.821 213 A HN 0.461 nan 8.150 nan 0.000 0.443 214 I N -0.310 120.083 120.570 -0.295 0.000 2.546 214 I HA -0.103 4.073 4.170 0.011 0.000 0.255 214 I C 2.349 178.373 176.117 -0.154 0.000 1.163 214 I CA 0.861 61.974 61.300 -0.312 0.000 1.457 214 I CB -0.172 37.501 38.000 -0.544 0.000 1.092 214 I HN 0.389 nan 8.210 nan 0.000 0.434 215 G N -0.078 108.647 108.800 -0.124 0.000 2.848 215 G HA2 0.153 4.119 3.960 0.011 0.000 0.208 215 G HA3 0.153 4.119 3.960 0.011 0.000 0.208 215 G C 1.276 176.152 174.900 -0.041 0.000 1.152 215 G CA 0.538 45.594 45.100 -0.075 0.000 0.789 215 G HN 0.538 nan 8.290 nan 0.000 0.531 216 G N -1.231 107.553 108.800 -0.028 0.000 2.130 216 G HA2 0.163 4.130 3.960 0.011 0.000 0.216 216 G HA3 0.163 4.130 3.960 0.011 0.000 0.216 216 G C 0.518 175.420 174.900 0.003 0.000 0.999 216 G CA 0.144 45.242 45.100 -0.003 0.000 0.686 216 G HN 1.329 nan 8.290 nan 0.000 0.515 217 A N -0.074 122.747 122.820 0.001 0.000 2.547 217 A HA 0.407 4.733 4.320 0.011 0.000 0.233 217 A C 0.735 178.326 177.584 0.010 0.000 1.067 217 A CA 0.812 52.853 52.037 0.007 0.000 0.763 217 A CB 0.235 19.239 19.000 0.007 0.000 1.007 217 A HN 0.634 nan 8.150 nan 0.000 0.506 218 D N 1.755 122.159 120.400 0.006 0.000 2.434 218 D HA 0.145 4.791 4.640 0.011 0.000 0.252 218 D C -1.513 174.777 176.300 -0.017 0.000 1.185 218 D CA -1.486 52.514 54.000 -0.000 0.000 0.886 218 D CB 0.864 41.665 40.800 0.002 0.000 1.148 218 D HN 0.130 nan 8.370 nan 0.000 0.483 219 P HA -0.130 nan 4.420 nan 0.000 0.221 219 P C 1.381 178.645 177.300 -0.059 0.000 1.145 219 P CA 0.459 63.547 63.100 -0.020 0.000 0.795 219 P CB 0.308 32.004 31.700 -0.007 0.000 0.775 220 V N -0.455 119.410 119.914 -0.082 0.000 2.626 220 V HA -0.174 3.953 4.120 0.011 0.000 0.252 220 V C 2.523 178.383 176.094 -0.390 0.000 1.067 220 V CA 2.327 64.531 62.300 -0.161 0.000 1.081 220 V CB -1.199 30.565 31.823 -0.098 0.000 0.686 220 V HN 0.295 nan 8.190 nan 0.000 0.468 221 S N -0.723 114.812 115.700 -0.276 0.000 2.427 221 S HA 0.076 4.552 4.470 0.011 0.000 0.224 221 S C 0.789 175.326 174.600 -0.104 0.000 1.047 221 S CA 0.342 58.377 58.200 -0.274 0.000 0.953 221 S CB 0.424 63.587 63.200 -0.062 0.000 0.824 221 S HN 0.261 nan 8.310 nan 0.000 0.502 222 V N 3.304 123.189 119.914 -0.048 0.000 2.327 222 V HA 0.408 4.534 4.120 0.011 0.000 0.272 222 V C -2.027 174.070 176.094 0.005 0.000 1.019 222 V CA -1.467 60.833 62.300 0.001 0.000 0.814 222 V CB 1.206 33.044 31.823 0.026 0.000 1.040 222 V HN 0.203 nan 8.190 nan 0.000 0.440 223 P HA -0.228 nan 4.420 nan 0.000 0.216 223 P C 1.756 179.053 177.300 -0.006 0.000 1.154 223 P CA 2.016 65.105 63.100 -0.018 0.000 0.865 223 P CB 0.301 31.981 31.700 -0.034 0.000 0.789 224 A N -0.171 122.658 122.820 0.015 0.000 2.093 224 A HA -0.210 4.116 4.320 0.011 0.000 0.222 224 A C 2.249 179.914 177.584 0.135 0.000 1.162 224 A CA 2.029 54.096 52.037 0.049 0.000 0.655 224 A CB -1.563 17.533 19.000 0.159 0.000 0.805 224 A HN 0.232 nan 8.150 nan 0.000 0.461 225 A N -0.808 122.089 122.820 0.127 0.000 2.019 225 A HA 0.166 4.492 4.320 0.011 0.000 0.219 225 A C 2.133 179.764 177.584 0.079 0.000 1.164 225 A CA 1.599 53.713 52.037 0.128 0.000 0.644 225 A CB -0.866 18.178 19.000 0.074 0.000 0.805 225 A HN 0.807 nan 8.150 nan 0.000 0.449 226 G N -1.275 107.545 108.800 0.033 0.000 3.042 226 G HA2 0.371 4.337 3.960 0.011 0.000 0.212 226 G HA3 0.371 4.337 3.960 0.011 0.000 0.212 226 G C 0.588 175.476 174.900 -0.019 0.000 1.166 226 G CA 0.549 45.654 45.100 0.008 0.000 0.767 226 G HN 0.738 nan 8.290 nan 0.000 0.546 227 A N 0.860 123.656 122.820 -0.039 0.000 3.004 227 A HA 0.611 4.937 4.320 0.011 0.000 0.286 227 A C -0.649 176.880 177.584 -0.092 0.000 1.632 227 A CA -0.176 51.790 52.037 -0.118 0.000 1.339 227 A CB 0.074 18.947 19.000 -0.210 0.000 1.136 227 A HN 0.121 nan 8.150 nan 0.000 0.577 228 V N 1.689 121.577 119.914 -0.044 0.000 2.531 228 V HA 0.624 4.751 4.120 0.011 0.000 0.301 228 V C 0.825 176.920 176.094 0.002 0.000 1.034 228 V CA -0.304 61.995 62.300 -0.002 0.000 0.865 228 V CB 1.875 33.715 31.823 0.029 0.000 0.995 228 V HN 0.840 nan 8.190 nan 0.000 0.424 229 G N 2.591 111.402 108.800 0.019 0.000 2.448 229 G HA2 0.512 4.479 3.960 0.011 0.000 0.285 229 G HA3 0.512 4.479 3.960 0.011 0.000 0.285 229 G C 0.832 175.755 174.900 0.039 0.000 1.176 229 G CA 0.181 45.302 45.100 0.035 0.000 0.852 229 G HN 0.965 nan 8.290 nan 0.000 0.530 230 R N -0.138 120.383 120.500 0.034 0.000 2.096 230 R HA -0.041 4.305 4.340 0.011 0.000 0.235 230 R C 2.158 178.477 176.300 0.031 0.000 1.127 230 R CA 2.379 58.494 56.100 0.025 0.000 0.968 230 R CB -0.976 29.331 30.300 0.012 0.000 0.861 230 R HN 0.765 nan 8.270 nan 0.000 0.440 231 Q N -0.614 119.212 119.800 0.043 0.000 2.387 231 Q HA 0.130 4.476 4.340 0.011 0.000 0.212 231 Q C -0.141 175.898 176.000 0.064 0.000 0.925 231 Q CA 0.545 56.377 55.803 0.048 0.000 0.901 231 Q CB 0.585 29.352 28.738 0.049 0.000 1.020 231 Q HN 0.737 nan 8.270 nan 0.000 0.545 232 N N -0.503 118.250 118.700 0.088 0.000 2.927 232 N HA 0.222 4.968 4.740 0.011 0.000 0.248 232 N C -1.480 174.103 175.510 0.121 0.000 1.443 232 N CA -0.400 52.710 53.050 0.101 0.000 0.870 232 N CB 1.928 40.474 38.487 0.099 0.000 1.444 232 N HN -0.248 nan 8.380 nan 0.000 0.519 233 T N 0.920 115.538 114.554 0.106 0.000 2.881 233 T HA 0.450 4.807 4.350 0.011 0.000 0.291 233 T C -1.231 173.515 174.700 0.075 0.000 0.990 233 T CA -0.425 61.723 62.100 0.080 0.000 0.976 233 T CB 0.943 69.855 68.868 0.073 0.000 0.970 233 T HN 0.466 nan 8.240 nan 0.000 0.438 234 L N 3.818 125.050 121.223 0.015 0.000 2.345 234 L HA 0.615 4.962 4.340 0.011 0.000 0.274 234 L C -1.772 175.040 176.870 -0.097 0.000 0.999 234 L CA -0.761 54.051 54.840 -0.046 0.000 0.849 234 L CB 0.672 42.559 42.059 -0.287 0.000 1.220 234 L HN 0.694 nan 8.230 nan 0.000 0.422 235 W N 6.712 128.006 121.300 -0.010 0.000 2.387 235 W HA 0.510 5.176 4.660 0.009 0.000 0.310 235 W C -0.573 175.954 176.519 0.013 0.000 1.181 235 W CA -0.217 57.132 57.345 0.007 0.000 1.333 235 W CB 0.668 30.125 29.460 -0.004 0.000 1.286 235 W HN 0.301 nan 8.180 nan 0.000 0.455 236 L N 5.883 127.229 121.223 0.205 0.000 2.276 236 L HA 0.520 4.866 4.340 0.011 0.000 0.286 236 L C -0.196 176.839 176.870 0.275 0.000 1.024 236 L CA -0.573 54.420 54.840 0.255 0.000 0.826 236 L CB 0.265 42.410 42.059 0.143 0.000 1.211 236 L HN 0.245 nan 8.230 nan 0.000 0.422 237 L N 2.550 123.962 121.223 0.314 0.000 2.354 237 L HA 0.501 4.847 4.340 0.011 0.000 0.269 237 L C -0.461 176.559 176.870 0.250 0.000 1.005 237 L CA -1.010 53.966 54.840 0.227 0.000 0.819 237 L CB 2.309 44.454 42.059 0.143 0.000 1.311 237 L HN 0.558 nan 8.230 nan 0.000 0.423 238 D N 1.045 121.549 120.400 0.173 0.000 2.423 238 D HA 0.114 4.761 4.640 0.011 0.000 0.255 238 D C 0.887 177.236 176.300 0.081 0.000 1.174 238 D CA -0.553 53.534 54.000 0.145 0.000 1.008 238 D CB 1.008 41.874 40.800 0.110 0.000 1.101 238 D HN 0.439 nan 8.370 nan 0.000 0.516 239 R N -0.268 120.267 120.500 0.059 0.000 2.096 239 R HA -0.181 4.166 4.340 0.011 0.000 0.240 239 R C 1.170 177.482 176.300 0.020 0.000 1.139 239 R CA 1.986 58.101 56.100 0.025 0.000 0.952 239 R CB -0.219 30.092 30.300 0.020 0.000 0.854 239 R HN 0.477 nan 8.270 nan 0.000 0.436 240 D N 0.103 120.521 120.400 0.030 0.000 2.123 240 D HA -0.163 4.483 4.640 0.011 0.000 0.196 240 D C 1.676 177.990 176.300 0.023 0.000 0.992 240 D CA 1.642 55.657 54.000 0.024 0.000 0.833 240 D CB -0.341 40.477 40.800 0.030 0.000 0.954 240 D HN 0.433 nan 8.370 nan 0.000 0.455 241 A N 0.564 123.406 122.820 0.037 0.000 2.067 241 A HA 0.089 4.415 4.320 0.011 0.000 0.219 241 A C 2.132 179.722 177.584 0.011 0.000 1.158 241 A CA 1.607 53.668 52.037 0.039 0.000 0.661 241 A CB -0.269 18.775 19.000 0.073 0.000 0.801 241 A HN 0.228 nan 8.150 nan 0.000 0.452 242 A N -0.823 121.997 122.820 0.001 0.000 2.238 242 A HA 0.517 4.844 4.320 0.011 0.000 0.210 242 A C 2.061 179.621 177.584 -0.041 0.000 1.179 242 A CA 0.948 52.965 52.037 -0.032 0.000 0.827 242 A CB -0.510 18.470 19.000 -0.034 0.000 0.856 242 A HN 0.870 nan 8.150 nan 0.000 0.488 243 A N -0.310 122.495 122.820 -0.024 0.000 2.178 243 A HA -0.045 4.281 4.320 0.011 0.000 0.218 243 A C 1.677 179.242 177.584 -0.030 0.000 1.157 243 A CA 1.215 53.238 52.037 -0.023 0.000 0.689 243 A CB -0.106 18.887 19.000 -0.011 0.000 0.787 243 A HN 0.202 nan 8.150 nan 0.000 0.465 244 K N -0.676 119.699 120.400 -0.041 0.000 2.387 244 K HA 0.350 4.676 4.320 0.011 0.000 0.203 244 K C -0.114 176.449 176.600 -0.062 0.000 1.030 244 K CA -0.095 56.165 56.287 -0.044 0.000 1.099 244 K CB 0.126 32.604 32.500 -0.038 0.000 0.863 244 K HN 0.426 nan 8.250 nan 0.000 0.529 245 L N 3.260 124.437 121.223 -0.076 0.000 2.417 245 L HA 0.152 4.499 4.340 0.011 0.000 0.268 245 L C -1.234 175.593 176.870 -0.071 0.000 1.158 245 L CA -1.303 53.481 54.840 -0.093 0.000 0.819 245 L CB -0.055 41.935 42.059 -0.114 0.000 1.112 245 L HN 0.050 nan 8.230 nan 0.000 0.458 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.067 63.100 -0.054 0.000 0.800 246 P CB 0.000 31.668 31.700 -0.053 0.000 0.726