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 3qlj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGVVDGRVVI VTGAGGGIGR AHALAFAAEG ARVVVNDIGV GLDGSPASGG DATA SEQUENCE SAAQSVVDEI TAAGGEAVAD GSNVADWDQA AGLIQTAVET FGGLDVLVNN DATA SEQUENCE AGIVRDRMIA NTSEEEFDAV IAVHLKGHFA TMRHAAAYWR GLSKAGKAVD DATA SEQUENCE GRIINTSSGA GLQGSVGQGN YSAAKAGIAT LTLVGAAEMG RYGVTVNAIA DATA SEQUENCE PSARTRMTET VFXXXXXXXX XXFDAMAPEN VSPLVVWLGS AEARDVTGKV DATA SEQUENCE FEVEGGKIRV AEGWAHGPQI DKGARWDPAE LGPVVADLLG KARPPVPVYG DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 G N 0.926 109.725 108.800 -0.001 0.000 2.483 2 G HA2 0.509 4.472 3.960 0.006 0.000 0.248 2 G HA3 0.509 4.472 3.960 0.006 0.000 0.248 2 G C 1.059 175.957 174.900 -0.005 0.000 1.248 2 G CA 0.344 45.442 45.100 -0.003 0.000 0.838 2 G HN 1.843 nan 8.290 nan 0.000 0.566 3 V N 1.399 121.308 119.914 -0.008 0.000 2.469 3 V HA -0.155 3.969 4.120 0.006 0.000 0.251 3 V C 2.088 178.165 176.094 -0.028 0.000 1.064 3 V CA 2.103 64.397 62.300 -0.010 0.000 1.066 3 V CB -0.395 31.424 31.823 -0.007 0.000 0.667 3 V HN 0.784 nan 8.190 nan 0.000 0.461 4 V N -2.727 117.179 119.914 -0.014 0.000 2.909 4 V HA 0.411 4.535 4.120 0.006 0.000 0.362 4 V C -0.024 176.080 176.094 0.017 0.000 1.356 4 V CA -0.845 61.464 62.300 0.015 0.000 1.195 4 V CB 0.021 31.903 31.823 0.098 0.000 1.256 4 V HN 0.333 nan 8.190 nan 0.000 0.567 5 D N 2.077 122.478 120.400 0.000 0.000 2.520 5 D HA 0.398 5.042 4.640 0.006 0.000 0.243 5 D C 1.558 177.853 176.300 -0.009 0.000 1.160 5 D CA 2.478 56.475 54.000 -0.004 0.000 0.877 5 D CB 0.489 41.286 40.800 -0.004 0.000 1.150 5 D HN 0.766 nan 8.370 nan 0.000 0.494 6 G N 3.354 112.142 108.800 -0.020 0.000 2.205 6 G HA2 -0.345 3.618 3.960 0.006 0.000 0.261 6 G HA3 -0.345 3.618 3.960 0.006 0.000 0.261 6 G C 0.498 175.379 174.900 -0.032 0.000 0.980 6 G CA 0.157 45.241 45.100 -0.027 0.000 0.632 6 G HN 0.616 nan 8.290 nan 0.000 0.533 7 R N -0.117 120.370 120.500 -0.021 0.000 2.543 7 R HA 0.458 4.802 4.340 0.006 0.000 0.277 7 R C 0.097 176.358 176.300 -0.065 0.000 1.074 7 R CA -0.223 55.869 56.100 -0.014 0.000 1.076 7 R CB 1.255 31.564 30.300 0.015 0.000 0.993 7 R HN 0.084 nan 8.270 nan 0.000 0.459 8 V N 4.183 124.069 119.914 -0.047 0.000 2.383 8 V HA 0.250 4.373 4.120 0.006 0.000 0.275 8 V C -0.140 175.904 176.094 -0.084 0.000 1.036 8 V CA -0.506 61.735 62.300 -0.099 0.000 0.889 8 V CB 1.549 33.377 31.823 0.008 0.000 0.985 8 V HN 0.431 nan 8.190 nan 0.000 0.459 9 V N 6.620 126.428 119.914 -0.177 0.000 2.540 9 V HA 0.516 4.640 4.120 0.006 0.000 0.302 9 V C -0.189 175.778 176.094 -0.212 0.000 1.035 9 V CA -0.535 61.596 62.300 -0.282 0.000 0.873 9 V CB 2.055 33.498 31.823 -0.634 0.000 0.992 9 V HN 0.667 nan 8.190 nan 0.000 0.428 10 I N 4.515 124.979 120.570 -0.177 0.000 2.336 10 I HA 0.469 4.643 4.170 0.006 0.000 0.292 10 I C -0.599 175.424 176.117 -0.157 0.000 0.991 10 I CA -0.609 60.613 61.300 -0.130 0.000 1.227 10 I CB 1.820 39.756 38.000 -0.107 0.000 1.366 10 I HN 0.289 nan 8.210 nan 0.000 0.466 11 V N 4.714 124.565 119.914 -0.105 0.000 2.409 11 V HA 0.344 4.467 4.120 0.006 0.000 0.291 11 V C 0.298 176.379 176.094 -0.021 0.000 1.020 11 V CA -0.662 61.607 62.300 -0.051 0.000 0.848 11 V CB 1.764 33.597 31.823 0.017 0.000 0.990 11 V HN 0.842 nan 8.190 nan 0.000 0.430 12 T N 0.719 115.259 114.554 -0.024 0.000 2.909 12 T HA 0.566 4.920 4.350 0.006 0.000 0.286 12 T C 0.984 175.685 174.700 0.001 0.000 1.002 12 T CA 0.292 62.376 62.100 -0.026 0.000 1.074 12 T CB 1.408 70.243 68.868 -0.055 0.000 0.984 12 T HN 1.940 nan 8.240 nan 0.000 0.495 13 G N 1.018 109.815 108.800 -0.004 0.000 2.323 13 G HA2 -0.045 3.918 3.960 0.006 0.000 0.292 13 G HA3 -0.045 3.918 3.960 0.006 0.000 0.292 13 G C 0.664 175.567 174.900 0.006 0.000 1.040 13 G CA 0.042 45.142 45.100 0.001 0.000 0.942 13 G HN 1.561 nan 8.290 nan 0.000 0.506 14 A N -0.561 122.265 122.820 0.011 0.000 2.307 14 A HA 0.600 4.924 4.320 0.006 0.000 0.218 14 A C 2.237 179.829 177.584 0.013 0.000 1.228 14 A CA 1.481 53.529 52.037 0.018 0.000 0.857 14 A CB 0.020 19.040 19.000 0.033 0.000 0.897 14 A HN 1.410 nan 8.150 nan 0.000 0.495 15 G N -0.688 108.118 108.800 0.009 0.000 2.650 15 G HA2 0.401 4.364 3.960 0.006 0.000 0.214 15 G HA3 0.401 4.364 3.960 0.006 0.000 0.214 15 G C 0.647 175.550 174.900 0.006 0.000 1.136 15 G CA 0.791 45.901 45.100 0.017 0.000 0.789 15 G HN 0.916 nan 8.290 nan 0.000 0.536 16 G N -2.902 105.887 108.800 -0.019 0.000 2.649 16 G HA2 0.602 4.565 3.960 0.006 0.000 0.290 16 G HA3 0.602 4.565 3.960 0.006 0.000 0.290 16 G C 0.375 175.232 174.900 -0.073 0.000 1.426 16 G CA 0.188 45.259 45.100 -0.048 0.000 0.794 16 G HN 1.209 nan 8.290 nan 0.000 0.483 17 G N -0.406 108.333 108.800 -0.103 0.000 2.582 17 G HA2 -0.257 3.707 3.960 0.006 0.000 0.288 17 G HA3 -0.257 3.707 3.960 0.006 0.000 0.288 17 G C 1.389 176.209 174.900 -0.133 0.000 1.247 17 G CA 0.931 45.968 45.100 -0.105 0.000 0.972 17 G HN 1.601 nan 8.290 nan 0.000 0.557 18 I N 1.328 121.810 120.570 -0.147 0.000 2.315 18 I HA 0.049 4.222 4.170 0.006 0.000 0.248 18 I C 2.734 178.572 176.117 -0.466 0.000 1.117 18 I CA 2.542 63.679 61.300 -0.271 0.000 1.404 18 I CB -0.687 37.192 38.000 -0.201 0.000 1.071 18 I HN 0.686 nan 8.210 nan 0.000 0.419 19 G N 0.686 109.341 108.800 -0.242 0.000 2.418 19 G HA2 -0.313 3.651 3.960 0.006 0.000 0.217 19 G HA3 -0.313 3.651 3.960 0.006 0.000 0.217 19 G C 1.773 176.637 174.900 -0.060 0.000 1.158 19 G CA 0.871 45.898 45.100 -0.123 0.000 0.771 19 G HN 0.411 nan 8.290 nan 0.000 0.545 20 R N 0.647 121.107 120.500 -0.066 0.000 2.081 20 R HA 0.049 4.393 4.340 0.006 0.000 0.235 20 R C 2.793 179.083 176.300 -0.016 0.000 1.131 20 R CA 1.571 57.657 56.100 -0.025 0.000 0.960 20 R CB -0.477 29.795 30.300 -0.047 0.000 0.856 20 R HN 0.249 nan 8.270 nan 0.000 0.436 21 A N 0.890 123.661 122.820 -0.083 0.000 1.908 21 A HA -0.206 4.118 4.320 0.006 0.000 0.218 21 A C 1.835 179.466 177.584 0.079 0.000 1.181 21 A CA 1.685 53.696 52.037 -0.043 0.000 0.627 21 A CB -0.817 18.127 19.000 -0.093 0.000 0.818 21 A HN 0.485 nan 8.150 nan 0.000 0.445 22 H N -0.178 118.953 119.070 0.101 0.000 2.321 22 H HA -0.003 4.557 4.556 0.007 0.000 0.300 22 H C 2.573 178.073 175.328 0.287 0.000 1.087 22 H CA 1.284 57.453 56.048 0.202 0.000 1.319 22 H CB -0.961 28.944 29.762 0.238 0.000 1.379 22 H HN 0.508 nan 8.280 nan 0.000 0.501 23 A N 1.128 124.128 122.820 0.300 0.000 1.883 23 A HA -0.126 4.198 4.320 0.006 0.000 0.217 23 A C 2.711 180.412 177.584 0.194 0.000 1.186 23 A CA 1.451 53.618 52.037 0.216 0.000 0.624 23 A CB -0.961 18.110 19.000 0.117 0.000 0.822 23 A HN 0.307 nan 8.150 nan 0.000 0.444 24 L N -0.935 120.372 121.223 0.139 0.000 2.093 24 L HA -0.165 4.179 4.340 0.006 0.000 0.208 24 L C 3.074 180.001 176.870 0.097 0.000 1.085 24 L CA 0.967 55.868 54.840 0.101 0.000 0.755 24 L CB -0.551 41.549 42.059 0.068 0.000 0.904 24 L HN 0.441 nan 8.230 nan 0.000 0.435 25 A N -0.179 122.702 122.820 0.103 0.000 1.898 25 A HA -0.184 4.139 4.320 0.006 0.000 0.216 25 A C 2.067 179.630 177.584 -0.035 0.000 1.181 25 A CA 1.335 53.383 52.037 0.017 0.000 0.620 25 A CB -0.748 18.241 19.000 -0.018 0.000 0.819 25 A HN 0.276 nan 8.150 nan 0.000 0.442 26 F N 0.191 120.160 119.950 0.031 0.000 2.102 26 F HA -0.122 4.408 4.527 0.005 0.000 0.298 26 F C 2.828 178.621 175.800 -0.013 0.000 1.105 26 F CA 1.287 59.288 58.000 0.002 0.000 1.239 26 F CB -0.352 38.645 39.000 -0.004 0.000 0.991 26 F HN 0.261 nan 8.300 nan 0.000 0.474 27 A N -0.142 122.786 122.820 0.180 0.000 1.933 27 A HA -0.114 4.209 4.320 0.006 0.000 0.218 27 A C 2.298 179.912 177.584 0.050 0.000 1.175 27 A CA 1.688 53.775 52.037 0.084 0.000 0.628 27 A CB -1.266 17.776 19.000 0.069 0.000 0.814 27 A HN 0.323 nan 8.150 nan 0.000 0.444 28 A N -0.970 121.875 122.820 0.043 0.000 2.066 28 A HA -0.020 4.303 4.320 0.006 0.000 0.218 28 A C 1.567 179.154 177.584 0.005 0.000 1.157 28 A CA 1.254 53.303 52.037 0.020 0.000 0.670 28 A CB -0.137 18.872 19.000 0.015 0.000 0.804 28 A HN 0.396 nan 8.150 nan 0.000 0.453 29 E N -1.181 119.018 120.200 -0.002 0.000 2.451 29 E HA 0.269 4.622 4.350 0.006 0.000 0.194 29 E C 0.881 177.485 176.600 0.006 0.000 1.027 29 E CA 0.505 56.896 56.400 -0.014 0.000 0.914 29 E CB 0.089 29.755 29.700 -0.057 0.000 1.054 29 E HN 0.714 nan 8.360 nan 0.000 0.461 30 G N 1.069 109.879 108.800 0.016 0.000 2.144 30 G HA2 -0.253 3.711 3.960 0.006 0.000 0.218 30 G HA3 -0.253 3.711 3.960 0.006 0.000 0.218 30 G C 0.477 175.375 174.900 -0.002 0.000 0.988 30 G CA 0.056 45.159 45.100 0.005 0.000 0.659 30 G HN 0.463 nan 8.290 nan 0.000 0.522 31 A N -0.104 122.734 122.820 0.030 0.000 2.322 31 A HA 0.798 5.122 4.320 0.006 0.000 0.269 31 A C 0.646 178.159 177.584 -0.118 0.000 1.094 31 A CA -0.170 51.865 52.037 -0.003 0.000 0.807 31 A CB 0.442 19.524 19.000 0.137 0.000 1.047 31 A HN 0.462 nan 8.150 nan 0.000 0.487 32 R N 0.553 120.878 120.500 -0.292 0.000 2.229 32 R HA 0.490 4.834 4.340 0.006 0.000 0.328 32 R C -1.288 174.669 176.300 -0.572 0.000 1.009 32 R CA -0.308 55.415 56.100 -0.628 0.000 0.864 32 R CB 1.366 30.936 30.300 -1.217 0.000 1.085 32 R HN 0.442 nan 8.270 nan 0.000 0.453 33 V N 4.256 123.971 119.914 -0.331 0.000 2.448 33 V HA 0.266 4.390 4.120 0.006 0.000 0.295 33 V C -0.096 176.047 176.094 0.082 0.000 1.025 33 V CA -0.902 61.335 62.300 -0.104 0.000 0.859 33 V CB 2.003 33.812 31.823 -0.024 0.000 0.988 33 V HN 0.445 nan 8.190 nan 0.000 0.431 34 V N 5.677 125.643 119.914 0.086 0.000 2.368 34 V HA 0.249 4.372 4.120 0.006 0.000 0.266 34 V C 0.119 176.233 176.094 0.034 0.000 1.045 34 V CA -0.426 61.941 62.300 0.110 0.000 0.899 34 V CB 1.511 33.379 31.823 0.074 0.000 1.006 34 V HN 0.630 nan 8.190 nan 0.000 0.470 35 V N 6.197 126.139 119.914 0.045 0.000 2.339 35 V HA 0.231 4.354 4.120 0.006 0.000 0.261 35 V C 0.542 176.644 176.094 0.013 0.000 1.058 35 V CA -0.351 61.967 62.300 0.029 0.000 0.897 35 V CB 0.668 32.517 31.823 0.043 0.000 1.052 35 V HN 0.910 nan 8.190 nan 0.000 0.480 36 N N 4.641 123.340 118.700 -0.002 0.000 2.426 36 N HA 0.269 5.012 4.740 0.006 0.000 0.275 36 N C -1.412 174.094 175.510 -0.007 0.000 1.019 36 N CA -0.187 52.855 53.050 -0.013 0.000 0.941 36 N CB 1.630 40.099 38.487 -0.031 0.000 1.123 36 N HN 0.730 nan 8.380 nan 0.000 0.486 37 D N 3.609 124.005 120.400 -0.005 0.000 2.886 37 D HA 0.119 4.763 4.640 0.006 0.000 0.216 37 D C 1.066 177.364 176.300 -0.003 0.000 1.256 37 D CA -0.430 53.568 54.000 -0.002 0.000 0.844 37 D CB 1.595 42.399 40.800 0.005 0.000 1.669 37 D HN 0.602 nan 8.370 nan 0.000 0.513 38 I N 0.015 120.583 120.570 -0.003 0.000 3.428 38 I HA 0.296 4.469 4.170 0.006 0.000 0.286 38 I C 1.133 177.251 176.117 0.002 0.000 1.287 38 I CA -0.133 61.166 61.300 -0.002 0.000 1.396 38 I CB -0.124 37.876 38.000 -0.001 0.000 1.062 38 I HN 0.225 nan 8.210 nan 0.000 0.471 39 G N 2.750 111.552 108.800 0.005 0.000 2.305 39 G HA2 0.328 4.292 3.960 0.006 0.000 0.243 39 G HA3 0.328 4.292 3.960 0.006 0.000 0.243 39 G C 0.246 175.151 174.900 0.008 0.000 1.288 39 G CA 0.091 45.196 45.100 0.008 0.000 0.901 39 G HN 0.360 nan 8.290 nan 0.000 0.516 40 V N 1.934 121.853 119.914 0.008 0.000 2.924 40 V HA 0.766 4.890 4.120 0.006 0.000 0.305 40 V C 1.025 177.124 176.094 0.008 0.000 1.073 40 V CA -0.135 62.169 62.300 0.007 0.000 1.098 40 V CB 0.820 32.646 31.823 0.006 0.000 1.000 40 V HN 0.869 nan 8.190 nan 0.000 0.484 41 G N 1.343 110.146 108.800 0.006 0.000 2.525 41 G HA2 0.425 4.389 3.960 0.006 0.000 0.287 41 G HA3 0.425 4.389 3.960 0.006 0.000 0.287 41 G C 0.479 175.381 174.900 0.005 0.000 1.350 41 G CA -0.758 44.345 45.100 0.006 0.000 1.039 41 G HN 0.857 nan 8.290 nan 0.000 0.513 42 L N 0.030 121.255 121.223 0.004 0.000 2.191 42 L HA -0.038 4.306 4.340 0.006 0.000 0.212 42 L C 2.367 179.238 176.870 0.001 0.000 1.103 42 L CA 1.433 56.275 54.840 0.003 0.000 0.769 42 L CB -0.259 41.800 42.059 0.001 0.000 0.908 42 L HN 0.680 nan 8.230 nan 0.000 0.438 43 D N -0.551 119.849 120.400 0.000 0.000 2.363 43 D HA -0.028 4.615 4.640 0.006 0.000 0.226 43 D C 1.511 177.811 176.300 0.000 0.000 1.020 43 D CA 0.883 54.882 54.000 -0.001 0.000 0.892 43 D CB 0.047 40.846 40.800 -0.002 0.000 0.900 43 D HN 0.266 nan 8.370 nan 0.000 0.531 44 G N -0.943 107.858 108.800 0.001 0.000 2.175 44 G HA2 -0.238 3.725 3.960 0.006 0.000 0.244 44 G HA3 -0.238 3.725 3.960 0.006 0.000 0.244 44 G C 0.248 175.149 174.900 0.001 0.000 0.982 44 G CA 0.243 45.345 45.100 0.002 0.000 0.641 44 G HN 0.459 nan 8.290 nan 0.000 0.527 45 S N 1.585 117.285 115.700 -0.000 0.000 2.608 45 S HA 0.656 5.129 4.470 0.006 0.000 0.291 45 S C -2.441 172.158 174.600 -0.002 0.000 1.146 45 S CA -1.124 57.075 58.200 -0.002 0.000 1.043 45 S CB 2.085 65.283 63.200 -0.005 0.000 1.037 45 S HN 0.126 nan 8.310 nan 0.000 0.520 46 P HA 0.184 nan 4.420 nan 0.000 0.264 46 P C 0.050 177.348 177.300 -0.004 0.000 1.193 46 P CA 0.646 63.745 63.100 -0.003 0.000 0.763 46 P CB 0.351 32.048 31.700 -0.005 0.000 0.810 47 A N 1.684 124.504 122.820 -0.000 0.000 2.847 47 A HA -0.196 4.127 4.320 0.006 0.000 0.263 47 A C 0.947 178.531 177.584 -0.001 0.000 1.391 47 A CA 1.316 53.353 52.037 0.000 0.000 0.866 47 A CB -2.664 16.333 19.000 -0.004 0.000 1.057 47 A HN 0.624 nan 8.150 nan 0.000 0.673 48 S N -0.578 115.122 115.700 -0.001 0.000 2.632 48 S HA 0.620 5.093 4.470 0.006 0.000 0.267 48 S C 0.990 175.591 174.600 0.001 0.000 1.193 48 S CA -0.053 58.146 58.200 -0.002 0.000 1.003 48 S CB 0.381 63.578 63.200 -0.004 0.000 1.073 48 S HN 2.010 nan 8.310 nan 0.000 0.553 49 G N -1.109 107.690 108.800 -0.000 0.000 2.353 49 G HA2 0.422 4.386 3.960 0.006 0.000 0.239 49 G HA3 0.422 4.386 3.960 0.006 0.000 0.239 49 G C 1.102 176.004 174.900 0.003 0.000 1.295 49 G CA -0.111 44.990 45.100 0.001 0.000 0.884 49 G HN 2.056 nan 8.290 nan 0.000 0.537 50 G N 0.559 109.362 108.800 0.006 0.000 2.179 50 G HA2 -0.169 3.794 3.960 0.006 0.000 0.260 50 G HA3 -0.169 3.794 3.960 0.006 0.000 0.260 50 G C 0.833 175.742 174.900 0.014 0.000 0.977 50 G CA 1.066 46.170 45.100 0.007 0.000 0.641 50 G HN 1.970 nan 8.290 nan 0.000 0.533 51 S N -0.201 115.508 115.700 0.015 0.000 2.632 51 S HA 0.776 5.249 4.470 0.006 0.000 0.267 51 S C 1.765 176.383 174.600 0.031 0.000 1.276 51 S CA 0.433 58.645 58.200 0.020 0.000 0.998 51 S CB 1.771 64.980 63.200 0.014 0.000 0.953 51 S HN 1.657 nan 8.310 nan 0.000 0.547 52 A N 1.763 124.604 122.820 0.035 0.000 1.908 52 A HA 0.113 4.436 4.320 0.006 0.000 0.218 52 A C 2.409 180.020 177.584 0.045 0.000 1.181 52 A CA 1.936 54.001 52.037 0.047 0.000 0.627 52 A CB -1.742 17.280 19.000 0.038 0.000 0.818 52 A HN 1.374 nan 8.150 nan 0.000 0.445 53 A N -1.083 121.756 122.820 0.031 0.000 1.877 53 A HA -0.209 4.114 4.320 0.006 0.000 0.216 53 A C 2.164 179.769 177.584 0.036 0.000 1.186 53 A CA 2.168 54.223 52.037 0.030 0.000 0.620 53 A CB -0.535 18.477 19.000 0.019 0.000 0.822 53 A HN 0.530 nan 8.150 nan 0.000 0.443 54 Q N -0.051 119.767 119.800 0.030 0.000 2.167 54 Q HA -0.096 4.248 4.340 0.006 0.000 0.202 54 Q C 2.201 178.225 176.000 0.039 0.000 0.970 54 Q CA 1.860 57.681 55.803 0.030 0.000 0.855 54 Q CB -0.513 28.236 28.738 0.019 0.000 0.911 54 Q HN 0.569 nan 8.270 nan 0.000 0.438 55 S N -1.409 114.320 115.700 0.048 0.000 2.370 55 S HA -0.118 4.355 4.470 0.006 0.000 0.226 55 S C 1.781 176.432 174.600 0.085 0.000 1.033 55 S CA 1.393 59.632 58.200 0.064 0.000 1.011 55 S CB -0.329 62.923 63.200 0.086 0.000 0.852 55 S HN 0.310 nan 8.310 nan 0.000 0.457 56 V N 1.375 121.340 119.914 0.085 0.000 2.358 56 V HA -0.100 4.023 4.120 0.006 0.000 0.246 56 V C 2.475 178.612 176.094 0.073 0.000 1.047 56 V CA 1.626 63.977 62.300 0.085 0.000 1.035 56 V CB -0.728 31.136 31.823 0.069 0.000 0.658 56 V HN 0.409 nan 8.190 nan 0.000 0.452 57 V N 0.413 120.364 119.914 0.062 0.000 2.332 57 V HA -0.295 3.829 4.120 0.006 0.000 0.248 57 V C 2.301 178.430 176.094 0.057 0.000 1.055 57 V CA 2.335 64.671 62.300 0.062 0.000 1.038 57 V CB -0.708 31.148 31.823 0.055 0.000 0.651 57 V HN 0.565 nan 8.190 nan 0.000 0.450 58 D N -0.408 120.022 120.400 0.050 0.000 2.144 58 D HA -0.145 4.499 4.640 0.006 0.000 0.199 58 D C 2.231 178.559 176.300 0.046 0.000 0.984 58 D CA 1.132 55.157 54.000 0.040 0.000 0.834 58 D CB -0.180 40.636 40.800 0.028 0.000 0.955 58 D HN 0.567 nan 8.370 nan 0.000 0.465 59 E N 0.206 120.444 120.200 0.062 0.000 2.051 59 E HA -0.135 4.219 4.350 0.006 0.000 0.192 59 E C 2.351 178.989 176.600 0.062 0.000 0.991 59 E CA 0.557 57.000 56.400 0.072 0.000 0.799 59 E CB -0.070 29.694 29.700 0.106 0.000 0.748 59 E HN 0.303 nan 8.360 nan 0.000 0.449 60 I N 0.997 121.605 120.570 0.063 0.000 2.179 60 I HA -0.272 3.902 4.170 0.006 0.000 0.242 60 I C 2.479 178.626 176.117 0.049 0.000 1.088 60 I CA 1.259 62.593 61.300 0.057 0.000 1.357 60 I CB -0.406 37.630 38.000 0.061 0.000 1.051 60 I HN 0.101 nan 8.210 nan 0.000 0.409 61 T N 0.756 115.339 114.554 0.049 0.000 2.720 61 T HA -0.191 4.162 4.350 0.006 0.000 0.268 61 T C 2.034 176.755 174.700 0.035 0.000 1.037 61 T CA 1.498 63.623 62.100 0.043 0.000 1.144 61 T CB -0.397 68.497 68.868 0.043 0.000 0.864 61 T HN 0.489 nan 8.240 nan 0.000 0.444 62 A N 1.250 124.090 122.820 0.033 0.000 2.019 62 A HA 0.207 4.531 4.320 0.006 0.000 0.219 62 A C 2.386 179.986 177.584 0.027 0.000 1.164 62 A CA 1.581 53.635 52.037 0.027 0.000 0.644 62 A CB -0.737 18.278 19.000 0.025 0.000 0.805 62 A HN 0.516 nan 8.150 nan 0.000 0.449 63 A N -1.879 120.960 122.820 0.033 0.000 2.251 63 A HA 0.429 4.753 4.320 0.006 0.000 0.209 63 A C 1.637 179.237 177.584 0.026 0.000 1.187 63 A CA 1.095 53.150 52.037 0.030 0.000 0.823 63 A CB -0.863 18.159 19.000 0.036 0.000 0.846 63 A HN 1.861 nan 8.150 nan 0.000 0.486 64 G N -2.020 106.796 108.800 0.026 0.000 2.131 64 G HA2 0.007 3.971 3.960 0.006 0.000 0.223 64 G HA3 0.007 3.971 3.960 0.006 0.000 0.223 64 G C 0.604 175.518 174.900 0.024 0.000 0.990 64 G CA 0.249 45.363 45.100 0.024 0.000 0.671 64 G HN 1.314 nan 8.290 nan 0.000 0.521 65 G N -0.926 107.891 108.800 0.028 0.000 2.552 65 G HA2 0.679 4.642 3.960 0.006 0.000 0.318 65 G HA3 0.679 4.642 3.960 0.006 0.000 0.318 65 G C -0.503 174.415 174.900 0.031 0.000 1.240 65 G CA -0.526 44.587 45.100 0.022 0.000 1.002 65 G HN 0.355 nan 8.290 nan 0.000 0.493 66 E N -0.977 119.233 120.200 0.015 0.000 2.199 66 E HA 0.605 4.958 4.350 0.006 0.000 0.269 66 E C -0.462 176.177 176.600 0.066 0.000 0.899 66 E CA -0.603 55.834 56.400 0.061 0.000 0.772 66 E CB 2.171 31.908 29.700 0.062 0.000 1.155 66 E HN 0.691 nan 8.360 nan 0.000 0.408 67 A N 1.871 124.806 122.820 0.191 0.000 2.610 67 A HA 0.717 5.040 4.320 0.006 0.000 0.291 67 A C -1.721 176.021 177.584 0.264 0.000 1.086 67 A CA -0.622 51.552 52.037 0.228 0.000 0.677 67 A CB 1.995 21.062 19.000 0.112 0.000 1.278 67 A HN 0.381 nan 8.150 nan 0.000 0.414 68 V N 0.096 120.151 119.914 0.234 0.000 2.971 68 V HA 0.806 4.929 4.120 0.006 0.000 0.309 68 V C 0.064 176.194 176.094 0.059 0.000 1.130 68 V CA 0.063 62.418 62.300 0.092 0.000 0.964 68 V CB 1.854 33.660 31.823 -0.027 0.000 1.029 68 V HN 2.138 nan 8.190 nan 0.000 0.427 69 A N 4.089 126.923 122.820 0.023 0.000 2.316 69 A HA 0.727 5.050 4.320 0.006 0.000 0.284 69 A C -0.442 177.137 177.584 -0.009 0.000 1.115 69 A CA -0.199 51.845 52.037 0.012 0.000 0.812 69 A CB 0.623 19.629 19.000 0.010 0.000 1.064 69 A HN 0.934 nan 8.150 nan 0.000 0.489 70 D N 1.147 121.540 120.400 -0.011 0.000 2.990 70 D HA 0.394 5.038 4.640 0.006 0.000 0.227 70 D C 0.137 176.423 176.300 -0.023 0.000 1.249 70 D CA -0.006 53.977 54.000 -0.028 0.000 0.891 70 D CB 1.911 42.688 40.800 -0.039 0.000 1.647 70 D HN 0.549 nan 8.370 nan 0.000 0.530 71 G N 1.616 110.400 108.800 -0.026 0.000 3.502 71 G HA2 0.098 4.062 3.960 0.006 0.000 0.267 71 G HA3 0.098 4.062 3.960 0.006 0.000 0.267 71 G C 0.315 175.202 174.900 -0.022 0.000 1.090 71 G CA -0.154 44.935 45.100 -0.019 0.000 0.795 71 G HN 0.352 nan 8.290 nan 0.000 0.535 72 S N 0.999 116.679 115.700 -0.032 0.000 2.546 72 S HA 0.014 4.488 4.470 0.006 0.000 0.290 72 S C 0.372 174.959 174.600 -0.022 0.000 1.290 72 S CA -0.175 58.004 58.200 -0.034 0.000 1.069 72 S CB 0.705 63.871 63.200 -0.056 0.000 0.846 72 S HN 0.469 nan 8.310 nan 0.000 0.495 73 N N 2.663 121.357 118.700 -0.010 0.000 2.415 73 N HA 0.096 4.840 4.740 0.006 0.000 0.246 73 N C 0.842 176.359 175.510 0.012 0.000 1.078 73 N CA -0.626 52.426 53.050 0.004 0.000 0.942 73 N CB 0.746 39.242 38.487 0.015 0.000 1.140 73 N HN 0.370 nan 8.380 nan 0.000 0.501 74 V N 1.883 121.800 119.914 0.006 0.000 3.141 74 V HA 0.039 4.162 4.120 0.006 0.000 0.265 74 V C 1.797 177.927 176.094 0.060 0.000 1.126 74 V CA 1.485 63.791 62.300 0.009 0.000 1.141 74 V CB -1.194 30.622 31.823 -0.012 0.000 0.743 74 V HN 0.564 nan 8.190 nan 0.000 0.492 75 A N 0.240 123.104 122.820 0.073 0.000 2.119 75 A HA -0.063 4.261 4.320 0.006 0.000 0.217 75 A C 1.331 179.012 177.584 0.161 0.000 1.153 75 A CA 1.103 53.210 52.037 0.116 0.000 0.692 75 A CB -0.424 18.625 19.000 0.081 0.000 0.799 75 A HN 0.645 nan 8.150 nan 0.000 0.458 76 D N -1.266 119.213 120.400 0.132 0.000 2.274 76 D HA 0.018 4.662 4.640 0.006 0.000 0.239 76 D C 0.525 176.961 176.300 0.226 0.000 1.104 76 D CA -0.680 53.418 54.000 0.163 0.000 0.840 76 D CB 0.332 41.188 40.800 0.094 0.000 1.100 76 D HN 0.462 nan 8.370 nan 0.000 0.477 77 W N 3.748 125.091 121.300 0.072 0.000 2.335 77 W HA -0.192 4.471 4.660 0.005 0.000 0.311 77 W C 0.845 177.406 176.519 0.071 0.000 1.213 77 W CA 0.907 58.334 57.345 0.136 0.000 1.274 77 W CB 0.294 29.843 29.460 0.148 0.000 1.148 77 W HN 0.520 nan 8.180 nan 0.000 0.498 78 D N -0.401 120.141 120.400 0.238 0.000 2.144 78 D HA -0.178 4.466 4.640 0.006 0.000 0.200 78 D C 2.119 178.374 176.300 -0.075 0.000 0.978 78 D CA 1.381 55.406 54.000 0.041 0.000 0.833 78 D CB -0.527 40.311 40.800 0.064 0.000 0.961 78 D HN 0.371 nan 8.370 nan 0.000 0.470 79 Q N 0.100 119.885 119.800 -0.024 0.000 2.172 79 Q HA 0.023 4.367 4.340 0.006 0.000 0.200 79 Q C 2.186 178.120 176.000 -0.110 0.000 0.964 79 Q CA 1.040 56.808 55.803 -0.058 0.000 0.855 79 Q CB -0.013 28.714 28.738 -0.019 0.000 0.918 79 Q HN 0.196 nan 8.270 nan 0.000 0.444 80 A N 1.296 124.050 122.820 -0.110 0.000 1.908 80 A HA -0.171 4.153 4.320 0.006 0.000 0.218 80 A C 2.302 179.711 177.584 -0.291 0.000 1.181 80 A CA 1.665 53.613 52.037 -0.149 0.000 0.627 80 A CB -0.764 18.178 19.000 -0.097 0.000 0.818 80 A HN 0.399 nan 8.150 nan 0.000 0.445 81 A N -0.517 121.952 122.820 -0.585 0.000 1.902 81 A HA 0.113 4.436 4.320 0.006 0.000 0.217 81 A C 2.418 179.774 177.584 -0.380 0.000 1.181 81 A CA 1.921 53.484 52.037 -0.790 0.000 0.623 81 A CB -1.392 16.978 19.000 -1.050 0.000 0.818 81 A HN 0.768 nan 8.150 nan 0.000 0.443 82 G N -0.275 108.363 108.800 -0.270 0.000 2.432 82 G HA2 -0.129 3.835 3.960 0.006 0.000 0.219 82 G HA3 -0.129 3.835 3.960 0.006 0.000 0.219 82 G C 1.461 176.257 174.900 -0.173 0.000 1.135 82 G CA 1.213 46.202 45.100 -0.184 0.000 0.767 82 G HN 0.513 nan 8.290 nan 0.000 0.550 83 L N 0.877 121.997 121.223 -0.173 0.000 2.027 83 L HA 0.020 4.364 4.340 0.006 0.000 0.206 83 L C 2.536 179.294 176.870 -0.187 0.000 1.074 83 L CA 1.297 56.045 54.840 -0.152 0.000 0.745 83 L CB -0.424 41.557 42.059 -0.131 0.000 0.898 83 L HN 0.089 nan 8.230 nan 0.000 0.433 84 I N -0.295 120.134 120.570 -0.235 0.000 2.163 84 I HA -0.267 3.907 4.170 0.006 0.000 0.243 84 I C 2.525 178.445 176.117 -0.329 0.000 1.085 84 I CA 1.177 62.291 61.300 -0.312 0.000 1.347 84 I CB -1.667 36.123 38.000 -0.350 0.000 1.044 84 I HN 0.402 nan 8.210 nan 0.000 0.408 85 Q N 0.362 119.999 119.800 -0.273 0.000 2.170 85 Q HA -0.139 4.204 4.340 0.006 0.000 0.203 85 Q C 2.278 178.161 176.000 -0.194 0.000 0.976 85 Q CA 1.700 57.364 55.803 -0.232 0.000 0.858 85 Q CB -0.944 27.686 28.738 -0.179 0.000 0.907 85 Q HN 0.504 nan 8.270 nan 0.000 0.433 86 T N 1.306 115.756 114.554 -0.173 0.000 2.684 86 T HA -0.182 4.172 4.350 0.006 0.000 0.267 86 T C 1.831 176.437 174.700 -0.157 0.000 1.036 86 T CA 1.743 63.751 62.100 -0.153 0.000 1.148 86 T CB -0.320 68.473 68.868 -0.125 0.000 0.863 86 T HN 0.451 nan 8.240 nan 0.000 0.436 87 A N 0.923 123.664 122.820 -0.131 0.000 1.883 87 A HA -0.079 4.244 4.320 0.006 0.000 0.217 87 A C 2.616 180.159 177.584 -0.068 0.000 1.186 87 A CA 1.695 53.705 52.037 -0.045 0.000 0.624 87 A CB -1.068 17.892 19.000 -0.066 0.000 0.822 87 A HN 0.364 nan 8.150 nan 0.000 0.444 88 V N -0.017 119.786 119.914 -0.184 0.000 2.358 88 V HA -0.254 3.870 4.120 0.006 0.000 0.246 88 V C 2.377 178.414 176.094 -0.095 0.000 1.047 88 V CA 2.273 64.476 62.300 -0.162 0.000 1.035 88 V CB -0.914 30.728 31.823 -0.303 0.000 0.658 88 V HN 0.634 nan 8.190 nan 0.000 0.452 89 E N -0.132 119.990 120.200 -0.129 0.000 2.150 89 E HA -0.145 4.209 4.350 0.006 0.000 0.193 89 E C 2.276 178.780 176.600 -0.161 0.000 0.985 89 E CA 1.697 58.025 56.400 -0.119 0.000 0.814 89 E CB -0.162 29.465 29.700 -0.123 0.000 0.752 89 E HN 0.604 nan 8.360 nan 0.000 0.466 90 T N -0.222 114.178 114.554 -0.256 0.000 2.852 90 T HA -0.002 4.352 4.350 0.006 0.000 0.256 90 T C 1.177 175.574 174.700 -0.505 0.000 1.038 90 T CA 0.855 62.658 62.100 -0.494 0.000 1.141 90 T CB -0.056 68.312 68.868 -0.832 0.000 0.869 90 T HN 0.115 nan 8.240 nan 0.000 0.439 91 F N -0.022 119.908 119.950 -0.035 0.000 2.682 91 F HA 0.436 4.966 4.527 0.006 0.000 0.308 91 F C 1.804 177.601 175.800 -0.004 0.000 1.093 91 F CA -0.208 57.781 58.000 -0.017 0.000 1.244 91 F CB 0.796 39.785 39.000 -0.018 0.000 1.052 91 F HN 0.315 nan 8.300 nan 0.000 0.573 92 G N 0.685 109.558 108.800 0.121 0.000 2.175 92 G HA2 0.025 3.988 3.960 0.006 0.000 0.244 92 G HA3 0.025 3.988 3.960 0.006 0.000 0.244 92 G C 0.359 175.331 174.900 0.120 0.000 0.982 92 G CA -0.231 44.926 45.100 0.095 0.000 0.641 92 G HN 0.891 nan 8.290 nan 0.000 0.527 93 G N -1.547 107.330 108.800 0.128 0.000 2.340 93 G HA2 0.654 4.617 3.960 0.006 0.000 0.299 93 G HA3 0.654 4.617 3.960 0.006 0.000 0.299 93 G C -2.106 172.865 174.900 0.119 0.000 1.291 93 G CA 0.057 45.265 45.100 0.179 0.000 0.841 93 G HN 1.448 nan 8.290 nan 0.000 0.500 94 L N -0.141 121.217 121.223 0.224 0.000 2.464 94 L HA 0.714 5.058 4.340 0.006 0.000 0.266 94 L C -0.521 176.649 176.870 0.500 0.000 0.965 94 L CA -0.529 54.427 54.840 0.192 0.000 0.833 94 L CB 2.123 44.110 42.059 -0.120 0.000 1.296 94 L HN 0.606 nan 8.230 nan 0.000 0.405 95 D N 2.844 123.455 120.400 0.351 0.000 2.482 95 D HA 0.240 4.884 4.640 0.006 0.000 0.251 95 D C -0.463 175.993 176.300 0.261 0.000 1.073 95 D CA 0.741 54.921 54.000 0.299 0.000 0.892 95 D CB 1.483 42.347 40.800 0.108 0.000 1.202 95 D HN 0.251 nan 8.370 nan 0.000 0.496 96 V N 1.957 121.994 119.914 0.205 0.000 2.733 96 V HA 0.340 4.464 4.120 0.006 0.000 0.306 96 V C -1.194 174.937 176.094 0.062 0.000 1.084 96 V CA -0.924 61.428 62.300 0.086 0.000 0.905 96 V CB 2.899 34.662 31.823 -0.100 0.000 1.010 96 V HN -0.026 nan 8.190 nan 0.000 0.424 97 L N 6.056 127.352 121.223 0.121 0.000 2.343 97 L HA 0.775 5.119 4.340 0.006 0.000 0.278 97 L C -0.837 176.011 176.870 -0.037 0.000 0.996 97 L CA -0.102 54.750 54.840 0.020 0.000 0.831 97 L CB 1.808 43.910 42.059 0.070 0.000 1.232 97 L HN 0.441 nan 8.230 nan 0.000 0.413 98 V N 5.321 125.174 119.914 -0.102 0.000 2.313 98 V HA 0.454 4.578 4.120 0.006 0.000 0.278 98 V C -0.153 175.889 176.094 -0.087 0.000 1.017 98 V CA -0.682 61.571 62.300 -0.078 0.000 0.823 98 V CB 1.040 32.814 31.823 -0.082 0.000 1.010 98 V HN 0.716 nan 8.190 nan 0.000 0.443 99 N N 3.885 122.490 118.700 -0.158 0.000 2.408 99 N HA 0.193 4.936 4.740 0.006 0.000 0.257 99 N C 0.589 175.997 175.510 -0.169 0.000 1.064 99 N CA 0.137 52.976 53.050 -0.351 0.000 0.952 99 N CB 1.362 39.264 38.487 -0.975 0.000 1.093 99 N HN 0.810 nan 8.380 nan 0.000 0.490 100 N N 1.213 119.900 118.700 -0.023 0.000 2.218 100 N HA 0.093 4.837 4.740 0.006 0.000 0.224 100 N C -0.249 175.322 175.510 0.101 0.000 1.248 100 N CA -0.276 52.848 53.050 0.124 0.000 0.875 100 N CB 0.381 38.973 38.487 0.176 0.000 1.165 100 N HN 0.433 nan 8.380 nan 0.000 0.485 101 A N 0.168 123.006 122.820 0.029 0.000 2.540 101 A HA 0.535 4.858 4.320 0.006 0.000 0.239 101 A C 0.611 178.137 177.584 -0.097 0.000 1.061 101 A CA 0.783 52.811 52.037 -0.016 0.000 0.758 101 A CB -0.384 18.596 19.000 -0.032 0.000 0.991 101 A HN 0.418 nan 8.150 nan 0.000 0.502 102 G N 0.313 109.028 108.800 -0.141 0.000 2.677 102 G HA2 0.645 4.609 3.960 0.006 0.000 0.291 102 G HA3 0.645 4.609 3.960 0.006 0.000 0.291 102 G C -0.862 173.960 174.900 -0.130 0.000 1.435 102 G CA -0.089 44.779 45.100 -0.385 0.000 0.826 102 G HN 1.573 nan 8.290 nan 0.000 0.491 103 I N -1.964 118.594 120.570 -0.020 0.000 2.994 103 I HA 0.869 5.043 4.170 0.006 0.000 0.306 103 I C -0.662 175.639 176.117 0.307 0.000 1.195 103 I CA -1.505 59.874 61.300 0.132 0.000 1.001 103 I CB 2.316 40.355 38.000 0.066 0.000 1.244 103 I HN 0.625 nan 8.210 nan 0.000 0.437 104 V N 1.297 121.298 119.914 0.144 0.000 2.680 104 V HA 0.739 4.862 4.120 0.006 0.000 0.309 104 V C -0.483 175.640 176.094 0.048 0.000 1.052 104 V CA -0.510 61.834 62.300 0.073 0.000 0.908 104 V CB 1.803 33.560 31.823 -0.111 0.000 1.001 104 V HN 0.879 nan 8.190 nan 0.000 0.431 105 R N 2.114 122.644 120.500 0.050 0.000 2.644 105 R HA 0.360 4.704 4.340 0.006 0.000 0.271 105 R C -1.223 175.096 176.300 0.031 0.000 1.687 105 R CA -0.423 55.701 56.100 0.041 0.000 1.655 105 R CB 0.570 30.906 30.300 0.061 0.000 1.285 105 R HN 0.835 nan 8.270 nan 0.000 0.643 106 D N 2.230 122.629 120.400 -0.002 0.000 2.371 106 D HA 0.193 4.836 4.640 0.006 0.000 0.256 106 D C 0.327 176.636 176.300 0.015 0.000 1.193 106 D CA 0.554 54.549 54.000 -0.009 0.000 0.881 106 D CB 1.117 41.888 40.800 -0.048 0.000 1.143 106 D HN 0.059 nan 8.370 nan 0.000 0.473 107 R N 1.728 122.248 120.500 0.033 0.000 2.629 107 R HA 0.257 4.600 4.340 0.006 0.000 0.266 107 R C -0.151 176.177 176.300 0.046 0.000 1.051 107 R CA -0.949 55.174 56.100 0.038 0.000 0.895 107 R CB 1.517 31.846 30.300 0.047 0.000 1.246 107 R HN 0.278 nan 8.270 nan 0.000 0.459 108 M N 2.232 121.855 119.600 0.038 0.000 2.247 108 M HA -0.004 4.479 4.480 0.006 0.000 0.318 108 M C 1.803 178.133 176.300 0.050 0.000 1.054 108 M CA 0.630 55.954 55.300 0.041 0.000 1.117 108 M CB -0.142 32.477 32.600 0.031 0.000 1.515 108 M HN 0.671 nan 8.290 nan 0.000 0.442 109 I N 2.020 122.622 120.570 0.053 0.000 2.151 109 I HA -0.304 3.869 4.170 0.006 0.000 0.243 109 I C 2.229 178.368 176.117 0.038 0.000 1.080 109 I CA 1.845 63.178 61.300 0.055 0.000 1.339 109 I CB -0.403 37.627 38.000 0.050 0.000 1.039 109 I HN 0.869 nan 8.210 nan 0.000 0.409 110 A N 0.337 123.174 122.820 0.028 0.000 2.125 110 A HA -0.150 4.174 4.320 0.006 0.000 0.219 110 A C 1.689 179.285 177.584 0.020 0.000 1.156 110 A CA 1.626 53.673 52.037 0.018 0.000 0.671 110 A CB -0.492 18.517 19.000 0.014 0.000 0.794 110 A HN 0.460 nan 8.150 nan 0.000 0.459 111 N N -0.779 117.937 118.700 0.028 0.000 2.205 111 N HA 0.055 4.798 4.740 0.006 0.000 0.201 111 N C -0.394 175.138 175.510 0.038 0.000 1.128 111 N CA 0.279 53.346 53.050 0.028 0.000 0.867 111 N CB 0.267 38.770 38.487 0.027 0.000 0.996 111 N HN 0.208 nan 8.380 nan 0.000 0.503 112 T N 1.136 115.719 114.554 0.049 0.000 2.814 112 T HA 0.199 4.553 4.350 0.006 0.000 0.297 112 T C 0.797 175.536 174.700 0.066 0.000 0.956 112 T CA -0.381 61.763 62.100 0.073 0.000 1.123 112 T CB 0.789 69.722 68.868 0.108 0.000 0.902 112 T HN 0.182 nan 8.240 nan 0.000 0.528 113 S N 2.307 118.050 115.700 0.072 0.000 2.614 113 S HA 0.183 4.656 4.470 0.006 0.000 0.265 113 S C 1.320 175.977 174.600 0.096 0.000 1.303 113 S CA -0.792 57.447 58.200 0.065 0.000 1.000 113 S CB 0.990 64.224 63.200 0.057 0.000 0.935 113 S HN 0.817 nan 8.310 nan 0.000 0.551 114 E N 1.030 121.275 120.200 0.075 0.000 2.085 114 E HA -0.196 4.157 4.350 0.006 0.000 0.194 114 E C 2.355 179.050 176.600 0.159 0.000 0.994 114 E CA 1.600 58.063 56.400 0.105 0.000 0.801 114 E CB -0.622 29.114 29.700 0.060 0.000 0.743 114 E HN 0.914 nan 8.360 nan 0.000 0.453 115 E N 1.110 121.376 120.200 0.109 0.000 2.110 115 E HA -0.248 4.106 4.350 0.006 0.000 0.193 115 E C 1.679 178.344 176.600 0.109 0.000 0.988 115 E CA 1.557 58.016 56.400 0.098 0.000 0.804 115 E CB -0.687 29.052 29.700 0.066 0.000 0.745 115 E HN 0.526 nan 8.360 nan 0.000 0.458 116 E N -1.278 118.993 120.200 0.117 0.000 2.106 116 E HA 0.001 4.354 4.350 0.006 0.000 0.192 116 E C 1.923 178.603 176.600 0.134 0.000 0.984 116 E CA 0.972 57.438 56.400 0.110 0.000 0.806 116 E CB -0.227 29.533 29.700 0.101 0.000 0.750 116 E HN 0.622 nan 8.360 nan 0.000 0.458 117 F N 2.314 122.292 119.950 0.047 0.000 2.084 117 F HA -0.201 4.329 4.527 0.006 0.000 0.296 117 F C 1.747 177.580 175.800 0.054 0.000 1.111 117 F CA 1.601 59.630 58.000 0.049 0.000 1.224 117 F CB -0.035 38.986 39.000 0.035 0.000 0.991 117 F HN -0.122 nan 8.300 nan 0.000 0.471 118 D N 0.634 121.143 120.400 0.182 0.000 2.123 118 D HA -0.170 4.473 4.640 0.006 0.000 0.196 118 D C 2.337 178.617 176.300 -0.034 0.000 0.992 118 D CA 1.543 55.584 54.000 0.068 0.000 0.833 118 D CB -0.678 40.210 40.800 0.146 0.000 0.954 118 D HN 0.415 nan 8.370 nan 0.000 0.455 119 A N 0.459 123.284 122.820 0.009 0.000 1.898 119 A HA -0.090 4.233 4.320 0.006 0.000 0.216 119 A C 2.532 180.125 177.584 0.016 0.000 1.181 119 A CA 0.966 53.016 52.037 0.020 0.000 0.620 119 A CB -0.619 18.407 19.000 0.042 0.000 0.819 119 A HN 0.136 nan 8.150 nan 0.000 0.442 120 V N 0.577 120.492 119.914 0.001 0.000 2.307 120 V HA -0.210 3.914 4.120 0.006 0.000 0.245 120 V C 2.440 178.547 176.094 0.022 0.000 1.045 120 V CA 1.598 63.947 62.300 0.083 0.000 1.024 120 V CB -0.596 31.263 31.823 0.060 0.000 0.651 120 V HN 0.492 nan 8.190 nan 0.000 0.449 121 I N 0.696 121.135 120.570 -0.218 0.000 2.163 121 I HA -0.243 3.931 4.170 0.006 0.000 0.243 121 I C 2.702 178.786 176.117 -0.054 0.000 1.085 121 I CA 2.063 63.225 61.300 -0.231 0.000 1.347 121 I CB -1.659 36.039 38.000 -0.502 0.000 1.044 121 I HN 0.313 nan 8.210 nan 0.000 0.408 122 A N 0.527 123.328 122.820 -0.032 0.000 1.858 122 A HA -0.142 4.181 4.320 0.006 0.000 0.216 122 A C 2.548 180.165 177.584 0.055 0.000 1.190 122 A CA 2.007 54.062 52.037 0.031 0.000 0.617 122 A CB -0.989 18.032 19.000 0.035 0.000 0.827 122 A HN 0.242 nan 8.150 nan 0.000 0.443 123 V N -0.412 119.521 119.914 0.032 0.000 2.307 123 V HA -0.206 3.917 4.120 0.006 0.000 0.245 123 V C 2.432 178.515 176.094 -0.019 0.000 1.045 123 V CA 2.004 64.294 62.300 -0.017 0.000 1.024 123 V CB -0.972 30.796 31.823 -0.092 0.000 0.651 123 V HN 0.636 nan 8.190 nan 0.000 0.449 124 H N -1.194 117.900 119.070 0.039 0.000 2.287 124 H HA 0.016 4.575 4.556 0.006 0.000 0.309 124 H C 2.114 177.448 175.328 0.010 0.000 1.059 124 H CA 1.848 57.905 56.048 0.015 0.000 1.357 124 H CB -0.060 29.631 29.762 -0.117 0.000 1.409 124 H HN 0.274 nan 8.280 nan 0.000 0.515 125 L N 1.386 122.680 121.223 0.118 0.000 2.049 125 L HA -0.043 4.301 4.340 0.006 0.000 0.203 125 L C 2.479 179.464 176.870 0.192 0.000 1.074 125 L CA 1.664 56.557 54.840 0.089 0.000 0.749 125 L CB -0.467 41.606 42.059 0.025 0.000 0.907 125 L HN 0.003 nan 8.230 nan 0.000 0.439 126 K N -0.932 119.566 120.400 0.164 0.000 2.097 126 K HA -0.113 4.210 4.320 0.006 0.000 0.206 126 K C 1.935 178.696 176.600 0.269 0.000 1.049 126 K CA 1.358 57.784 56.287 0.232 0.000 0.933 126 K CB -0.541 32.069 32.500 0.184 0.000 0.717 126 K HN 0.476 nan 8.250 nan 0.000 0.442 127 G N -0.423 108.499 108.800 0.203 0.000 2.402 127 G HA2 -0.246 3.718 3.960 0.006 0.000 0.216 127 G HA3 -0.246 3.718 3.960 0.006 0.000 0.216 127 G C 1.010 176.014 174.900 0.174 0.000 1.162 127 G CA 0.999 46.194 45.100 0.157 0.000 0.777 127 G HN 0.348 nan 8.290 nan 0.000 0.539 128 H N -1.021 118.105 119.070 0.095 0.000 2.353 128 H HA 0.025 4.584 4.556 0.005 0.000 0.300 128 H C 2.013 177.389 175.328 0.079 0.000 1.090 128 H CA 1.386 57.481 56.048 0.078 0.000 1.327 128 H CB -0.324 29.498 29.762 0.100 0.000 1.383 128 H HN 0.372 nan 8.280 nan 0.000 0.508 129 F N 0.448 120.488 119.950 0.151 0.000 2.146 129 F HA -0.130 4.401 4.527 0.006 0.000 0.298 129 F C 2.466 178.208 175.800 -0.097 0.000 1.096 129 F CA 1.041 59.089 58.000 0.080 0.000 1.275 129 F CB -0.251 38.844 39.000 0.158 0.000 1.008 129 F HN 0.173 nan 8.300 nan 0.000 0.480 130 A N -0.141 122.739 122.820 0.100 0.000 1.902 130 A HA -0.221 4.103 4.320 0.006 0.000 0.217 130 A C 2.215 179.602 177.584 -0.328 0.000 1.181 130 A CA 2.414 54.210 52.037 -0.401 0.000 0.623 130 A CB -1.573 17.274 19.000 -0.256 0.000 0.818 130 A HN 0.509 nan 8.150 nan 0.000 0.443 131 T N -2.479 111.979 114.554 -0.159 0.000 2.821 131 T HA -0.099 4.255 4.350 0.006 0.000 0.267 131 T C 1.917 176.506 174.700 -0.185 0.000 1.046 131 T CA 1.559 63.569 62.100 -0.149 0.000 1.139 131 T CB -0.445 68.346 68.868 -0.128 0.000 0.871 131 T HN 0.350 nan 8.240 nan 0.000 0.454 132 M N 0.902 120.384 119.600 -0.197 0.000 2.086 132 M HA -0.034 4.450 4.480 0.006 0.000 0.261 132 M C 2.665 178.801 176.300 -0.272 0.000 1.067 132 M CA 1.994 57.174 55.300 -0.200 0.000 1.116 132 M CB -0.347 32.106 32.600 -0.246 0.000 1.348 132 M HN 0.225 nan 8.290 nan 0.000 0.407 133 R N 0.190 120.420 120.500 -0.450 0.000 2.094 133 R HA -0.180 4.163 4.340 0.006 0.000 0.239 133 R C 1.926 177.967 176.300 -0.431 0.000 1.137 133 R CA 2.037 57.854 56.100 -0.471 0.000 0.943 133 R CB -0.886 29.049 30.300 -0.609 0.000 0.850 133 R HN 0.459 nan 8.270 nan 0.000 0.433 134 H N -0.544 118.359 119.070 -0.278 0.000 2.436 134 H HA 0.204 4.764 4.556 0.006 0.000 0.294 134 H C 1.823 177.003 175.328 -0.248 0.000 1.048 134 H CA 1.297 57.199 56.048 -0.244 0.000 1.353 134 H CB -0.236 29.349 29.762 -0.294 0.000 1.414 134 H HN 0.441 nan 8.280 nan 0.000 0.536 135 A N 1.303 123.994 122.820 -0.215 0.000 1.898 135 A HA -0.026 4.298 4.320 0.006 0.000 0.216 135 A C 2.672 180.069 177.584 -0.311 0.000 1.181 135 A CA 1.496 53.248 52.037 -0.474 0.000 0.620 135 A CB -0.711 17.934 19.000 -0.591 0.000 0.819 135 A HN 0.395 nan 8.150 nan 0.000 0.442 136 A N -0.059 122.757 122.820 -0.006 0.000 1.902 136 A HA 0.152 4.476 4.320 0.006 0.000 0.217 136 A C 2.481 180.108 177.584 0.072 0.000 1.181 136 A CA 2.068 54.252 52.037 0.245 0.000 0.623 136 A CB -0.963 18.173 19.000 0.227 0.000 0.818 136 A HN 1.038 nan 8.150 nan 0.000 0.443 137 A N -1.475 121.331 122.820 -0.024 0.000 1.933 137 A HA -0.080 4.243 4.320 0.006 0.000 0.218 137 A C 2.121 179.673 177.584 -0.054 0.000 1.175 137 A CA 1.654 53.660 52.037 -0.052 0.000 0.628 137 A CB -0.774 18.219 19.000 -0.012 0.000 0.814 137 A HN 0.752 nan 8.150 nan 0.000 0.444 138 Y N -0.662 119.527 120.300 -0.185 0.000 2.114 138 Y HA -0.237 4.317 4.550 0.007 0.000 0.284 138 Y C 2.258 178.079 175.900 -0.131 0.000 1.143 138 Y CA 1.828 59.795 58.100 -0.222 0.000 1.135 138 Y CB -0.433 37.790 38.460 -0.396 0.000 0.980 138 Y HN 0.438 nan 8.280 nan 0.000 0.499 139 W N 0.913 122.129 121.300 -0.140 0.000 2.358 139 W HA -0.147 4.517 4.660 0.008 0.000 0.303 139 W C 2.747 179.081 176.519 -0.307 0.000 1.208 139 W CA 1.743 58.969 57.345 -0.198 0.000 1.274 139 W CB -1.134 28.384 29.460 0.097 0.000 1.138 139 W HN 0.163 nan 8.180 nan 0.000 0.515 140 R N 0.464 120.769 120.500 -0.325 0.000 2.081 140 R HA -0.114 4.229 4.340 0.006 0.000 0.235 140 R C 2.475 178.569 176.300 -0.343 0.000 1.131 140 R CA 2.019 57.662 56.100 -0.762 0.000 0.960 140 R CB -0.899 28.794 30.300 -1.013 0.000 0.856 140 R HN 0.108 nan 8.270 nan 0.000 0.436 141 G N 0.876 109.526 108.800 -0.251 0.000 2.418 141 G HA2 -0.221 3.743 3.960 0.006 0.000 0.217 141 G HA3 -0.221 3.743 3.960 0.006 0.000 0.217 141 G C 1.442 176.242 174.900 -0.167 0.000 1.158 141 G CA 0.654 45.647 45.100 -0.178 0.000 0.771 141 G HN 0.223 nan 8.290 nan 0.000 0.545 142 L N 0.491 121.580 121.223 -0.224 0.000 2.017 142 L HA -0.092 4.251 4.340 0.006 0.000 0.208 142 L C 3.097 179.920 176.870 -0.079 0.000 1.073 142 L CA 1.374 56.116 54.840 -0.163 0.000 0.745 142 L CB -0.658 41.283 42.059 -0.197 0.000 0.894 142 L HN 0.351 nan 8.230 nan 0.000 0.432 143 S N 0.162 115.830 115.700 -0.053 0.000 2.365 143 S HA -0.280 4.193 4.470 0.006 0.000 0.225 143 S C 2.344 176.932 174.600 -0.020 0.000 1.039 143 S CA 2.179 60.375 58.200 -0.006 0.000 1.033 143 S CB -0.174 63.065 63.200 0.065 0.000 0.887 143 S HN 0.419 nan 8.310 nan 0.000 0.447 144 K N 0.440 120.808 120.400 -0.053 0.000 2.147 144 K HA 0.306 4.629 4.320 0.006 0.000 0.205 144 K C 1.984 178.565 176.600 -0.032 0.000 1.049 144 K CA 1.524 57.786 56.287 -0.041 0.000 0.936 144 K CB -1.275 31.188 32.500 -0.062 0.000 0.722 144 K HN 0.657 nan 8.250 nan 0.000 0.446 145 A N -0.289 122.507 122.820 -0.041 0.000 2.302 145 A HA 0.469 4.793 4.320 0.006 0.000 0.219 145 A C 1.897 179.469 177.584 -0.020 0.000 1.243 145 A CA 0.876 52.895 52.037 -0.030 0.000 0.856 145 A CB -0.957 18.020 19.000 -0.038 0.000 0.893 145 A HN 1.552 nan 8.150 nan 0.000 0.491 146 G N -0.133 108.657 108.800 -0.016 0.000 2.203 146 G HA2 -0.268 3.696 3.960 0.006 0.000 0.263 146 G HA3 -0.268 3.696 3.960 0.006 0.000 0.263 146 G C 0.193 175.088 174.900 -0.008 0.000 1.012 146 G CA 0.650 45.745 45.100 -0.008 0.000 0.749 146 G HN 0.480 nan 8.290 nan 0.000 0.512 147 K N 0.009 120.400 120.400 -0.014 0.000 2.090 147 K HA 0.681 5.005 4.320 0.006 0.000 0.250 147 K C 0.728 177.327 176.600 -0.002 0.000 1.004 147 K CA 0.020 56.302 56.287 -0.009 0.000 0.919 147 K CB 1.017 33.507 32.500 -0.017 0.000 1.045 147 K HN 0.621 nan 8.250 nan 0.000 0.471 148 A N 1.281 124.104 122.820 0.005 0.000 2.492 148 A HA 0.329 4.653 4.320 0.006 0.000 0.254 148 A C -0.266 177.323 177.584 0.008 0.000 1.091 148 A CA -0.297 51.742 52.037 0.003 0.000 0.768 148 A CB -0.010 18.994 19.000 0.007 0.000 1.028 148 A HN 0.324 nan 8.150 nan 0.000 0.498 149 V N 3.078 122.981 119.914 -0.019 0.000 2.577 149 V HA 0.442 4.565 4.120 0.006 0.000 0.303 149 V C -0.830 175.181 176.094 -0.139 0.000 1.042 149 V CA -0.383 61.878 62.300 -0.064 0.000 0.872 149 V CB 1.996 33.790 31.823 -0.048 0.000 0.998 149 V HN 0.949 nan 8.190 nan 0.000 0.423 150 D N 3.250 123.531 120.400 -0.198 0.000 2.735 150 D HA 0.436 5.080 4.640 0.006 0.000 0.291 150 D C 0.239 176.342 176.300 -0.329 0.000 1.205 150 D CA 0.029 53.896 54.000 -0.222 0.000 0.777 150 D CB 0.798 41.516 40.800 -0.136 0.000 1.234 150 D HN 0.700 nan 8.370 nan 0.000 0.520 151 G N 1.153 109.593 108.800 -0.601 0.000 2.462 151 G HA2 0.726 4.689 3.960 0.006 0.000 0.319 151 G HA3 0.726 4.689 3.960 0.006 0.000 0.319 151 G C -0.441 174.026 174.900 -0.721 0.000 1.171 151 G CA -0.641 43.865 45.100 -0.991 0.000 0.920 151 G HN 0.129 nan 8.290 nan 0.000 0.499 152 R N 0.107 120.273 120.500 -0.556 0.000 2.548 152 R HA 0.378 4.722 4.340 0.006 0.000 0.280 152 R C -1.324 174.947 176.300 -0.048 0.000 1.061 152 R CA -0.609 55.347 56.100 -0.240 0.000 0.915 152 R CB 2.030 32.254 30.300 -0.127 0.000 1.210 152 R HN 0.476 nan 8.270 nan 0.000 0.442 153 I N 4.022 124.591 120.570 -0.002 0.000 2.406 153 I HA 0.448 4.622 4.170 0.006 0.000 0.290 153 I C -0.425 175.724 176.117 0.053 0.000 0.999 153 I CA -0.923 60.426 61.300 0.082 0.000 1.124 153 I CB 1.727 39.797 38.000 0.116 0.000 1.289 153 I HN 0.393 nan 8.210 nan 0.000 0.441 154 I N 6.438 127.037 120.570 0.050 0.000 2.410 154 I HA 0.335 4.508 4.170 0.006 0.000 0.286 154 I C -0.183 175.973 176.117 0.064 0.000 1.009 154 I CA -0.300 61.041 61.300 0.069 0.000 1.111 154 I CB 1.097 39.139 38.000 0.069 0.000 1.262 154 I HN 0.458 nan 8.210 nan 0.000 0.443 155 N N 3.194 121.968 118.700 0.123 0.000 2.476 155 N HA 0.544 5.287 4.740 0.006 0.000 0.276 155 N C -0.621 175.061 175.510 0.286 0.000 1.204 155 N CA -0.501 52.681 53.050 0.219 0.000 0.974 155 N CB 1.505 40.183 38.487 0.318 0.000 1.204 155 N HN 0.394 nan 8.380 nan 0.000 0.543 156 T N -0.237 114.615 114.554 0.496 0.000 2.864 156 T HA 0.329 4.683 4.350 0.006 0.000 0.310 156 T C 0.418 175.216 174.700 0.164 0.000 1.040 156 T CA -0.457 61.826 62.100 0.306 0.000 0.977 156 T CB 1.085 70.143 68.868 0.316 0.000 0.976 156 T HN 0.357 nan 8.240 nan 0.000 0.459 157 S N 2.422 118.175 115.700 0.087 0.000 2.505 157 S HA 0.875 5.349 4.470 0.006 0.000 0.273 157 S C -0.155 174.437 174.600 -0.013 0.000 1.123 157 S CA -0.489 57.699 58.200 -0.020 0.000 1.006 157 S CB 1.227 64.423 63.200 -0.006 0.000 1.243 157 S HN 0.662 nan 8.310 nan 0.000 0.498 158 S N -2.090 113.588 115.700 -0.037 0.000 2.565 158 S HA 0.487 4.960 4.470 0.006 0.000 0.274 158 S C 0.720 175.312 174.600 -0.012 0.000 1.144 158 S CA 0.045 58.238 58.200 -0.011 0.000 0.849 158 S CB 0.612 63.814 63.200 0.004 0.000 1.103 158 S HN 0.984 nan 8.310 nan 0.000 0.455 159 G N 1.962 110.734 108.800 -0.046 0.000 2.475 159 G HA2 -0.118 3.845 3.960 0.006 0.000 0.220 159 G HA3 -0.118 3.845 3.960 0.006 0.000 0.220 159 G C 1.564 176.504 174.900 0.067 0.000 1.125 159 G CA 1.329 46.428 45.100 -0.003 0.000 0.755 159 G HN 1.197 nan 8.290 nan 0.000 0.565 160 A N 0.734 123.546 122.820 -0.015 0.000 1.940 160 A HA 0.117 4.441 4.320 0.006 0.000 0.219 160 A C 2.676 180.315 177.584 0.091 0.000 1.176 160 A CA 2.126 54.231 52.037 0.114 0.000 0.631 160 A CB -0.888 18.244 19.000 0.220 0.000 0.814 160 A HN 0.548 nan 8.150 nan 0.000 0.446 161 G N -0.695 108.111 108.800 0.009 0.000 2.464 161 G HA2 0.025 3.988 3.960 0.006 0.000 0.217 161 G HA3 0.025 3.988 3.960 0.006 0.000 0.217 161 G C 1.497 176.438 174.900 0.068 0.000 1.138 161 G CA 0.854 45.953 45.100 -0.003 0.000 0.793 161 G HN 0.434 nan 8.290 nan 0.000 0.539 162 L N -0.933 120.335 121.223 0.076 0.000 2.084 162 L HA 0.114 4.457 4.340 0.006 0.000 0.202 162 L C 2.618 179.517 176.870 0.047 0.000 1.074 162 L CA 0.956 55.833 54.840 0.060 0.000 0.757 162 L CB -0.174 41.908 42.059 0.039 0.000 0.918 162 L HN 0.134 nan 8.230 nan 0.000 0.444 163 Q N -0.641 119.224 119.800 0.109 0.000 2.217 163 Q HA 0.333 4.677 4.340 0.006 0.000 0.217 163 Q C 0.285 176.351 176.000 0.109 0.000 0.844 163 Q CA 0.402 56.239 55.803 0.057 0.000 0.957 163 Q CB 1.459 30.191 28.738 -0.010 0.000 1.127 163 Q HN 0.428 nan 8.270 nan 0.000 0.503 164 G N 0.462 109.364 108.800 0.171 0.000 2.712 164 G HA2 -0.084 3.880 3.960 0.006 0.000 0.686 164 G HA3 -0.084 3.880 3.960 0.006 0.000 0.686 164 G C -0.631 174.408 174.900 0.232 0.000 1.321 164 G CA -0.193 45.007 45.100 0.167 0.000 0.813 164 G HN 0.160 nan 8.290 nan 0.000 0.599 165 S N -0.251 115.562 115.700 0.188 0.000 2.677 165 S HA 0.576 5.050 4.470 0.006 0.000 0.283 165 S C 0.167 174.842 174.600 0.124 0.000 1.159 165 S CA -0.067 58.248 58.200 0.191 0.000 1.001 165 S CB 1.513 64.811 63.200 0.163 0.000 1.032 165 S HN 1.636 nan 8.310 nan 0.000 0.487 166 V N 4.601 124.577 119.914 0.105 0.000 2.694 166 V HA 0.349 4.473 4.120 0.006 0.000 0.306 166 V C 1.770 177.896 176.094 0.054 0.000 1.054 166 V CA 1.640 63.982 62.300 0.070 0.000 1.161 166 V CB 0.370 32.227 31.823 0.056 0.000 0.916 166 V HN 1.522 nan 8.190 nan 0.000 0.490 167 G N 3.986 112.815 108.800 0.048 0.000 2.162 167 G HA2 -0.265 3.699 3.960 0.006 0.000 0.260 167 G HA3 -0.265 3.699 3.960 0.006 0.000 0.260 167 G C 0.306 175.226 174.900 0.034 0.000 0.976 167 G CA 0.504 45.625 45.100 0.035 0.000 0.655 167 G HN 0.761 nan 8.290 nan 0.000 0.533 168 Q N -0.689 119.146 119.800 0.058 0.000 2.139 168 Q HA 0.393 4.736 4.340 0.006 0.000 0.301 168 Q C 1.896 177.973 176.000 0.127 0.000 0.874 168 Q CA 0.164 56.012 55.803 0.075 0.000 1.116 168 Q CB 0.820 29.593 28.738 0.057 0.000 1.278 168 Q HN 0.399 nan 8.270 nan 0.000 0.426 169 G N 2.159 111.026 108.800 0.112 0.000 2.418 169 G HA2 -0.306 3.658 3.960 0.006 0.000 0.217 169 G HA3 -0.306 3.658 3.960 0.006 0.000 0.217 169 G C 1.311 176.292 174.900 0.136 0.000 1.158 169 G CA 1.359 46.532 45.100 0.122 0.000 0.771 169 G HN 0.487 nan 8.290 nan 0.000 0.545 170 N N 0.453 119.242 118.700 0.148 0.000 2.043 170 N HA -0.224 4.519 4.740 0.006 0.000 0.193 170 N C 1.992 177.522 175.510 0.033 0.000 1.037 170 N CA 1.925 55.040 53.050 0.109 0.000 0.851 170 N CB -1.099 37.449 38.487 0.102 0.000 1.027 170 N HN 0.457 nan 8.380 nan 0.000 0.422 171 Y N 1.109 121.359 120.300 -0.083 0.000 2.242 171 Y HA -0.031 4.523 4.550 0.007 0.000 0.291 171 Y C 2.304 178.111 175.900 -0.154 0.000 1.137 171 Y CA 1.661 59.649 58.100 -0.186 0.000 1.181 171 Y CB -0.241 38.127 38.460 -0.154 0.000 0.989 171 Y HN 0.083 nan 8.280 nan 0.000 0.527 172 S N 0.451 116.192 115.700 0.069 0.000 2.368 172 S HA -0.204 4.270 4.470 0.006 0.000 0.225 172 S C 2.261 176.836 174.600 -0.042 0.000 1.030 172 S CA 1.088 59.297 58.200 0.015 0.000 0.999 172 S CB -0.793 62.469 63.200 0.103 0.000 0.844 172 S HN 0.639 nan 8.310 nan 0.000 0.459 173 A N 1.650 124.467 122.820 -0.006 0.000 1.902 173 A HA 0.126 4.449 4.320 0.006 0.000 0.217 173 A C 2.368 179.909 177.584 -0.070 0.000 1.181 173 A CA 1.685 53.725 52.037 0.005 0.000 0.623 173 A CB -1.112 17.933 19.000 0.077 0.000 0.818 173 A HN 0.510 nan 8.150 nan 0.000 0.443 174 A N -0.351 122.372 122.820 -0.162 0.000 1.877 174 A HA -0.144 4.179 4.320 0.006 0.000 0.216 174 A C 2.067 179.497 177.584 -0.257 0.000 1.186 174 A CA 1.823 53.733 52.037 -0.212 0.000 0.620 174 A CB -0.329 18.505 19.000 -0.277 0.000 0.822 174 A HN 0.331 nan 8.150 nan 0.000 0.443 175 K N -0.084 120.091 120.400 -0.374 0.000 2.155 175 K HA 0.078 4.402 4.320 0.006 0.000 0.203 175 K C 2.201 178.708 176.600 -0.155 0.000 1.052 175 K CA 1.155 57.234 56.287 -0.346 0.000 0.948 175 K CB -0.773 31.442 32.500 -0.474 0.000 0.728 175 K HN 0.453 nan 8.250 nan 0.000 0.448 176 A N 1.141 123.908 122.820 -0.087 0.000 1.877 176 A HA -0.070 4.253 4.320 0.006 0.000 0.216 176 A C 2.494 180.086 177.584 0.012 0.000 1.186 176 A CA 2.053 54.094 52.037 0.007 0.000 0.620 176 A CB -1.204 17.829 19.000 0.055 0.000 0.822 176 A HN 0.347 nan 8.150 nan 0.000 0.443 177 G N 0.007 108.802 108.800 -0.009 0.000 2.469 177 G HA2 -0.242 3.722 3.960 0.006 0.000 0.219 177 G HA3 -0.242 3.722 3.960 0.006 0.000 0.219 177 G C 1.522 176.436 174.900 0.023 0.000 1.150 177 G CA 1.235 46.346 45.100 0.018 0.000 0.763 177 G HN 0.489 nan 8.290 nan 0.000 0.561 178 I N 1.185 121.729 120.570 -0.043 0.000 2.252 178 I HA -0.132 4.041 4.170 0.006 0.000 0.245 178 I C 3.283 179.408 176.117 0.013 0.000 1.102 178 I CA 0.863 62.129 61.300 -0.056 0.000 1.385 178 I CB -0.196 37.646 38.000 -0.264 0.000 1.064 178 I HN 0.250 nan 8.210 nan 0.000 0.414 179 A N 0.297 123.122 122.820 0.009 0.000 1.877 179 A HA -0.215 4.108 4.320 0.006 0.000 0.216 179 A C 2.384 180.003 177.584 0.059 0.000 1.186 179 A CA 2.559 54.619 52.037 0.039 0.000 0.620 179 A CB -1.103 17.925 19.000 0.048 0.000 0.822 179 A HN 0.370 nan 8.150 nan 0.000 0.443 180 T N -0.122 114.473 114.554 0.068 0.000 2.857 180 T HA -0.069 4.284 4.350 0.006 0.000 0.266 180 T C 1.786 176.529 174.700 0.073 0.000 1.048 180 T CA 1.246 63.389 62.100 0.072 0.000 1.139 180 T CB -0.303 68.605 68.868 0.067 0.000 0.874 180 T HN 0.264 nan 8.240 nan 0.000 0.455 181 L N 1.428 122.704 121.223 0.088 0.000 2.079 181 L HA -0.111 4.233 4.340 0.006 0.000 0.210 181 L C 2.424 179.335 176.870 0.068 0.000 1.081 181 L CA 1.782 56.684 54.840 0.103 0.000 0.752 181 L CB -1.205 40.942 42.059 0.147 0.000 0.896 181 L HN 0.198 nan 8.230 nan 0.000 0.433 182 T N -0.235 114.359 114.554 0.068 0.000 2.708 182 T HA -0.188 4.166 4.350 0.006 0.000 0.266 182 T C 1.940 176.659 174.700 0.032 0.000 1.037 182 T CA 1.839 63.972 62.100 0.055 0.000 1.146 182 T CB -0.350 68.555 68.868 0.062 0.000 0.865 182 T HN 0.326 nan 8.240 nan 0.000 0.435 183 L N 0.737 121.980 121.223 0.033 0.000 2.012 183 L HA -0.109 4.234 4.340 0.006 0.000 0.210 183 L C 2.681 179.562 176.870 0.018 0.000 1.073 183 L CA 1.057 55.910 54.840 0.023 0.000 0.748 183 L CB -0.955 41.124 42.059 0.033 0.000 0.891 183 L HN 0.149 nan 8.230 nan 0.000 0.431 184 V N 0.292 120.224 119.914 0.031 0.000 2.307 184 V HA -0.150 3.973 4.120 0.006 0.000 0.245 184 V C 2.682 178.782 176.094 0.010 0.000 1.045 184 V CA 1.921 64.239 62.300 0.030 0.000 1.024 184 V CB -1.262 30.595 31.823 0.057 0.000 0.651 184 V HN 0.549 nan 8.190 nan 0.000 0.449 185 G N -0.175 108.627 108.800 0.003 0.000 2.440 185 G HA2 -0.246 3.717 3.960 0.006 0.000 0.218 185 G HA3 -0.246 3.717 3.960 0.006 0.000 0.218 185 G C 1.791 176.666 174.900 -0.043 0.000 1.154 185 G CA 1.173 46.261 45.100 -0.019 0.000 0.767 185 G HN 0.601 nan 8.290 nan 0.000 0.552 186 A N 1.248 124.048 122.820 -0.033 0.000 1.883 186 A HA 0.172 4.496 4.320 0.006 0.000 0.217 186 A C 2.842 180.383 177.584 -0.072 0.000 1.186 186 A CA 2.562 54.567 52.037 -0.054 0.000 0.624 186 A CB -0.903 18.079 19.000 -0.030 0.000 0.822 186 A HN 0.883 nan 8.150 nan 0.000 0.444 187 A N -0.498 122.295 122.820 -0.044 0.000 1.933 187 A HA -0.150 4.173 4.320 0.006 0.000 0.218 187 A C 1.938 179.488 177.584 -0.058 0.000 1.175 187 A CA 1.655 53.668 52.037 -0.040 0.000 0.628 187 A CB -0.442 18.551 19.000 -0.012 0.000 0.814 187 A HN 0.660 nan 8.150 nan 0.000 0.444 188 E N -0.943 119.223 120.200 -0.058 0.000 2.122 188 E HA 0.005 4.358 4.350 0.006 0.000 0.190 188 E C 1.791 178.264 176.600 -0.213 0.000 0.977 188 E CA 1.065 57.431 56.400 -0.057 0.000 0.820 188 E CB -0.113 29.596 29.700 0.015 0.000 0.770 188 E HN 0.668 nan 8.360 nan 0.000 0.462 189 M N -0.211 119.191 119.600 -0.329 0.000 2.465 189 M HA 0.156 4.640 4.480 0.006 0.000 0.249 189 M C 2.142 177.996 176.300 -0.742 0.000 1.130 189 M CA 0.298 55.122 55.300 -0.794 0.000 1.067 189 M CB 0.436 32.783 32.600 -0.421 0.000 1.394 189 M HN 0.099 nan 8.290 nan 0.000 0.483 190 G N 1.369 109.938 108.800 -0.384 0.000 2.469 190 G HA2 -0.322 3.641 3.960 0.006 0.000 0.220 190 G HA3 -0.322 3.641 3.960 0.006 0.000 0.220 190 G C 1.780 176.533 174.900 -0.245 0.000 1.136 190 G CA 1.630 46.572 45.100 -0.263 0.000 0.759 190 G HN 0.504 nan 8.290 nan 0.000 0.562 191 R N 0.333 120.687 120.500 -0.243 0.000 2.139 191 R HA -0.116 4.228 4.340 0.006 0.000 0.243 191 R C 2.093 178.376 176.300 -0.028 0.000 1.145 191 R CA 1.926 57.964 56.100 -0.103 0.000 0.976 191 R CB -1.501 28.790 30.300 -0.014 0.000 0.866 191 R HN 0.939 nan 8.270 nan 0.000 0.449 192 Y N -2.975 117.309 120.300 -0.027 0.000 2.720 192 Y HA 0.554 5.108 4.550 0.007 0.000 0.277 192 Y C 1.182 177.033 175.900 -0.082 0.000 1.144 192 Y CA -0.911 57.169 58.100 -0.033 0.000 1.221 192 Y CB -0.445 38.017 38.460 0.003 0.000 1.163 192 Y HN 0.296 nan 8.280 nan 0.000 0.537 193 G N 0.248 108.982 108.800 -0.111 0.000 2.142 193 G HA2 -0.204 3.759 3.960 0.006 0.000 0.225 193 G HA3 -0.204 3.759 3.960 0.006 0.000 0.225 193 G C -0.656 174.077 174.900 -0.277 0.000 1.015 193 G CA 0.046 45.054 45.100 -0.154 0.000 0.716 193 G HN 0.359 nan 8.290 nan 0.000 0.508 194 V N 1.229 120.947 119.914 -0.327 0.000 2.487 194 V HA 0.776 4.900 4.120 0.006 0.000 0.298 194 V C 0.676 176.597 176.094 -0.288 0.000 1.028 194 V CA -0.081 61.974 62.300 -0.408 0.000 0.860 194 V CB 1.829 33.420 31.823 -0.386 0.000 0.991 194 V HN 0.781 nan 8.190 nan 0.000 0.427 195 T N 1.870 116.275 114.554 -0.249 0.000 2.928 195 T HA 0.800 5.154 4.350 0.006 0.000 0.284 195 T C -0.659 173.980 174.700 -0.102 0.000 1.008 195 T CA -0.687 61.323 62.100 -0.149 0.000 1.057 195 T CB 1.798 70.596 68.868 -0.116 0.000 1.018 195 T HN 0.381 nan 8.240 nan 0.000 0.493 196 V N 3.247 123.132 119.914 -0.047 0.000 2.524 196 V HA 0.544 4.668 4.120 0.006 0.000 0.297 196 V C -0.757 175.356 176.094 0.032 0.000 1.035 196 V CA -0.908 61.390 62.300 -0.002 0.000 0.867 196 V CB 1.429 33.250 31.823 -0.003 0.000 1.004 196 V HN 0.976 nan 8.190 nan 0.000 0.426 197 N N 2.086 120.829 118.700 0.071 0.000 2.697 197 N HA 0.897 5.641 4.740 0.006 0.000 0.272 197 N C -0.778 174.814 175.510 0.136 0.000 1.381 197 N CA -0.437 52.683 53.050 0.117 0.000 0.797 197 N CB 2.766 41.386 38.487 0.221 0.000 1.523 197 N HN 0.782 nan 8.380 nan 0.000 0.518 198 A N 0.322 123.235 122.820 0.155 0.000 2.498 198 A HA 0.783 5.107 4.320 0.006 0.000 0.298 198 A C -0.734 176.984 177.584 0.224 0.000 1.075 198 A CA -0.661 51.476 52.037 0.165 0.000 0.714 198 A CB 0.945 20.017 19.000 0.119 0.000 1.299 198 A HN 0.631 nan 8.150 nan 0.000 0.407 199 I N -1.617 119.078 120.570 0.208 0.000 2.648 199 I HA 0.879 5.052 4.170 0.006 0.000 0.304 199 I C 0.025 176.241 176.117 0.166 0.000 1.009 199 I CA -0.996 60.435 61.300 0.218 0.000 1.114 199 I CB 2.416 40.532 38.000 0.193 0.000 1.293 199 I HN 0.679 nan 8.210 nan 0.000 0.449 200 A N 4.657 127.566 122.820 0.149 0.000 2.646 200 A HA 0.718 5.041 4.320 0.006 0.000 0.312 200 A C -2.734 174.907 177.584 0.096 0.000 1.245 200 A CA -1.543 50.557 52.037 0.104 0.000 0.755 200 A CB -0.074 18.969 19.000 0.072 0.000 1.132 200 A HN 0.550 nan 8.150 nan 0.000 0.458 201 P HA 0.142 nan 4.420 nan 0.000 0.268 201 P C 0.623 177.945 177.300 0.037 0.000 1.205 201 P CA 0.176 63.325 63.100 0.080 0.000 0.771 201 P CB 0.838 32.592 31.700 0.091 0.000 0.858 202 S N 1.785 117.497 115.700 0.021 0.000 2.576 202 S HA 0.223 4.697 4.470 0.006 0.000 0.272 202 S C 1.533 176.107 174.600 -0.044 0.000 1.352 202 S CA 0.065 58.254 58.200 -0.018 0.000 1.021 202 S CB 0.283 63.485 63.200 0.002 0.000 0.887 202 S HN 0.509 nan 8.310 nan 0.000 0.542 203 A N 2.456 125.217 122.820 -0.099 0.000 1.940 203 A HA 0.010 4.334 4.320 0.006 0.000 0.219 203 A C 2.526 180.075 177.584 -0.058 0.000 1.176 203 A CA 1.994 53.971 52.037 -0.101 0.000 0.631 203 A CB -1.608 17.301 19.000 -0.151 0.000 0.814 203 A HN 1.259 nan 8.150 nan 0.000 0.446 204 R N -0.347 120.128 120.500 -0.041 0.000 2.276 204 R HA 0.142 4.486 4.340 0.006 0.000 0.203 204 R C 1.130 177.408 176.300 -0.037 0.000 1.017 204 R CA 1.161 57.241 56.100 -0.033 0.000 1.010 204 R CB -1.752 28.535 30.300 -0.022 0.000 0.900 204 R HN 0.437 nan 8.270 nan 0.000 0.469 205 T N 1.818 116.353 114.554 -0.031 0.000 2.902 205 T HA 0.121 4.475 4.350 0.006 0.000 0.301 205 T C 0.151 174.829 174.700 -0.037 0.000 1.012 205 T CA -0.107 61.974 62.100 -0.032 0.000 1.151 205 T CB 0.396 69.258 68.868 -0.010 0.000 0.946 205 T HN 0.428 nan 8.240 nan 0.000 0.542 206 R N 4.035 124.505 120.500 -0.050 0.000 2.893 206 R HA 0.188 4.531 4.340 0.006 0.000 0.243 206 R C 1.149 177.419 176.300 -0.051 0.000 1.481 206 R CA -0.115 55.954 56.100 -0.052 0.000 1.250 206 R CB -0.085 30.178 30.300 -0.062 0.000 1.213 206 R HN 0.680 nan 8.270 nan 0.000 0.609 207 M N 0.361 119.939 119.600 -0.037 0.000 2.506 207 M HA -0.086 4.397 4.480 0.006 0.000 0.260 207 M C 1.774 178.051 176.300 -0.038 0.000 1.104 207 M CA 1.367 56.649 55.300 -0.030 0.000 1.112 207 M CB 0.351 32.954 32.600 0.005 0.000 1.401 207 M HN 0.506 nan 8.290 nan 0.000 0.473 208 T N -3.211 111.319 114.554 -0.039 0.000 3.034 208 T HA 0.200 4.554 4.350 0.006 0.000 0.248 208 T C 0.859 175.527 174.700 -0.055 0.000 1.040 208 T CA 0.529 62.607 62.100 -0.037 0.000 1.107 208 T CB -0.346 68.506 68.868 -0.026 0.000 0.932 208 T HN 0.304 nan 8.240 nan 0.000 0.474 209 E N 1.418 121.580 120.200 -0.064 0.000 2.373 209 E HA 0.488 4.841 4.350 0.006 0.000 0.267 209 E C -0.311 176.214 176.600 -0.125 0.000 1.032 209 E CA -0.370 55.982 56.400 -0.080 0.000 0.889 209 E CB 0.011 29.669 29.700 -0.070 0.000 0.984 209 E HN 0.458 nan 8.360 nan 0.000 0.425 210 T N 1.622 116.076 114.554 -0.166 0.000 2.770 210 T HA 0.524 4.878 4.350 0.006 0.000 0.283 210 T C -0.589 173.860 174.700 -0.419 0.000 0.988 210 T CA -0.408 61.508 62.100 -0.306 0.000 0.957 210 T CB 0.953 69.628 68.868 -0.320 0.000 0.930 210 T HN 0.426 nan 8.240 nan 0.000 0.443 211 V N 4.389 124.036 119.914 -0.445 0.000 2.604 211 V HA 0.612 4.735 4.120 0.006 0.000 0.305 211 V C -0.714 175.115 176.094 -0.442 0.000 1.043 211 V CA -0.898 61.194 62.300 -0.347 0.000 0.888 211 V CB 1.365 33.097 31.823 -0.152 0.000 0.995 211 V HN 0.744 nan 8.190 nan 0.000 0.429 224 D N 4.963 125.066 120.400 -0.494 0.000 2.479 224 D HA 0.551 5.194 4.640 0.006 0.000 0.218 224 D C 0.889 176.674 176.300 -0.858 0.000 1.131 224 D CA 0.551 54.255 54.000 -0.493 0.000 0.916 224 D CB 1.418 42.071 40.800 -0.245 0.000 1.022 224 D HN 0.664 nan 8.370 nan 0.000 0.515 225 A N 4.345 126.636 122.820 -0.881 0.000 1.972 225 A HA -0.134 4.189 4.320 0.006 0.000 0.219 225 A C 1.761 179.137 177.584 -0.347 0.000 1.169 225 A CA 0.918 52.504 52.037 -0.753 0.000 0.635 225 A CB -0.259 18.561 19.000 -0.302 0.000 0.810 225 A HN 0.572 nan 8.150 nan 0.000 0.446 226 M N -0.079 119.371 119.600 -0.251 0.000 2.618 226 M HA 0.247 4.730 4.480 0.006 0.000 0.240 226 M C 0.976 177.201 176.300 -0.126 0.000 1.123 226 M CA -0.339 54.877 55.300 -0.141 0.000 1.060 226 M CB -1.637 30.900 32.600 -0.104 0.000 1.535 226 M HN 0.361 nan 8.290 nan 0.000 0.507 227 A N 2.633 125.355 122.820 -0.165 0.000 2.488 227 A HA 0.292 4.615 4.320 0.006 0.000 0.249 227 A C -1.102 176.438 177.584 -0.073 0.000 1.083 227 A CA -0.910 51.057 52.037 -0.116 0.000 0.768 227 A CB -0.171 18.757 19.000 -0.120 0.000 1.017 227 A HN 0.188 nan 8.150 nan 0.000 0.496 228 P HA -0.109 nan 4.420 nan 0.000 0.223 228 P C 0.573 177.857 177.300 -0.027 0.000 1.151 228 P CA 0.999 64.069 63.100 -0.051 0.000 0.787 228 P CB 0.247 31.897 31.700 -0.083 0.000 0.788 229 E N 0.023 120.208 120.200 -0.024 0.000 2.331 229 E HA -0.134 4.220 4.350 0.006 0.000 0.199 229 E C 1.699 178.328 176.600 0.048 0.000 1.008 229 E CA 0.742 57.149 56.400 0.010 0.000 0.843 229 E CB -0.847 28.858 29.700 0.008 0.000 0.761 229 E HN 0.277 nan 8.360 nan 0.000 0.507 230 N N -0.462 118.268 118.700 0.051 0.000 2.396 230 N HA -0.068 4.675 4.740 0.006 0.000 0.180 230 N C 1.381 176.944 175.510 0.089 0.000 1.028 230 N CA 0.548 53.655 53.050 0.095 0.000 0.893 230 N CB 0.178 38.733 38.487 0.114 0.000 0.967 230 N HN 0.094 nan 8.380 nan 0.000 0.440 231 V N 0.326 120.297 119.914 0.094 0.000 2.649 231 V HA -0.043 4.081 4.120 0.006 0.000 0.248 231 V C 1.976 178.167 176.094 0.162 0.000 1.054 231 V CA 1.025 63.405 62.300 0.133 0.000 1.073 231 V CB -0.366 31.558 31.823 0.169 0.000 0.699 231 V HN 0.205 nan 8.190 nan 0.000 0.463 232 S N 0.462 116.277 115.700 0.191 0.000 2.399 232 S HA -0.084 4.389 4.470 0.006 0.000 0.231 232 S C -0.279 174.319 174.600 -0.003 0.000 1.022 232 S CA 1.432 59.751 58.200 0.198 0.000 0.983 232 S CB -1.143 62.209 63.200 0.253 0.000 0.803 232 S HN 0.505 nan 8.310 nan 0.000 0.480 233 P HA -0.065 nan 4.420 nan 0.000 0.216 233 P C 1.594 178.861 177.300 -0.054 0.000 1.150 233 P CA 0.606 63.673 63.100 -0.054 0.000 0.837 233 P CB -0.035 31.644 31.700 -0.035 0.000 0.786 234 L N -0.540 120.655 121.223 -0.047 0.000 2.093 234 L HA -0.109 4.234 4.340 0.006 0.000 0.208 234 L C 2.081 178.940 176.870 -0.018 0.000 1.085 234 L CA 1.740 56.549 54.840 -0.052 0.000 0.755 234 L CB -1.159 40.821 42.059 -0.132 0.000 0.904 234 L HN -0.203 nan 8.230 nan 0.000 0.435 235 V N -1.215 118.660 119.914 -0.065 0.000 2.332 235 V HA -0.286 3.837 4.120 0.006 0.000 0.248 235 V C 2.514 178.540 176.094 -0.114 0.000 1.055 235 V CA 1.702 63.959 62.300 -0.071 0.000 1.038 235 V CB -0.794 30.899 31.823 -0.217 0.000 0.651 235 V HN 0.344 nan 8.190 nan 0.000 0.450 236 V N -1.216 118.461 119.914 -0.394 0.000 2.295 236 V HA -0.277 3.846 4.120 0.006 0.000 0.246 236 V C 2.042 177.991 176.094 -0.241 0.000 1.049 236 V CA 2.367 64.234 62.300 -0.721 0.000 1.024 236 V CB -0.734 30.654 31.823 -0.725 0.000 0.648 236 V HN 0.773 nan 8.190 nan 0.000 0.447 237 W N 0.504 121.668 121.300 -0.227 0.000 2.338 237 W HA -0.181 4.481 4.660 0.004 0.000 0.304 237 W C 2.186 178.649 176.519 -0.094 0.000 1.212 237 W CA 1.692 58.949 57.345 -0.147 0.000 1.264 237 W CB -0.314 29.054 29.460 -0.152 0.000 1.142 237 W HN 0.149 nan 8.180 nan 0.000 0.512 238 L N 0.220 121.413 121.223 -0.051 0.000 2.127 238 L HA -0.140 4.203 4.340 0.006 0.000 0.211 238 L C 2.482 179.218 176.870 -0.223 0.000 1.089 238 L CA 1.424 56.161 54.840 -0.170 0.000 0.757 238 L CB -1.383 40.702 42.059 0.043 0.000 0.899 238 L HN 0.233 nan 8.230 nan 0.000 0.434 239 G N -0.869 107.883 108.800 -0.081 0.000 2.848 239 G HA2 -0.072 3.892 3.960 0.006 0.000 0.208 239 G HA3 -0.072 3.892 3.960 0.006 0.000 0.208 239 G C 0.742 175.583 174.900 -0.099 0.000 1.152 239 G CA 0.476 45.587 45.100 0.019 0.000 0.789 239 G HN 0.429 nan 8.290 nan 0.000 0.531 240 S N -0.923 114.598 115.700 -0.298 0.000 2.672 240 S HA 0.634 5.108 4.470 0.006 0.000 0.276 240 S C 1.665 176.073 174.600 -0.320 0.000 1.207 240 S CA 0.205 58.224 58.200 -0.301 0.000 1.002 240 S CB 1.809 64.769 63.200 -0.401 0.000 0.998 240 S HN 0.360 nan 8.310 nan 0.000 0.542 241 A N 0.708 123.402 122.820 -0.211 0.000 1.948 241 A HA -0.162 4.161 4.320 0.006 0.000 0.220 241 A C 2.057 179.518 177.584 -0.204 0.000 1.177 241 A CA 1.942 53.875 52.037 -0.174 0.000 0.636 241 A CB -1.270 17.668 19.000 -0.103 0.000 0.815 241 A HN 1.022 nan 8.150 nan 0.000 0.449 242 E N -0.247 119.812 120.200 -0.234 0.000 2.265 242 E HA -0.042 4.311 4.350 0.006 0.000 0.196 242 E C 1.507 177.948 176.600 -0.266 0.000 0.996 242 E CA 0.734 57.045 56.400 -0.150 0.000 0.832 242 E CB -0.189 29.528 29.700 0.028 0.000 0.756 242 E HN 0.551 nan 8.360 nan 0.000 0.491 243 A N 1.460 123.877 122.820 -0.671 0.000 2.327 243 A HA 0.015 4.339 4.320 0.006 0.000 0.228 243 A C 1.730 179.124 177.584 -0.316 0.000 1.275 243 A CA 0.046 51.615 52.037 -0.779 0.000 0.875 243 A CB -0.497 17.690 19.000 -1.356 0.000 0.925 243 A HN 0.330 nan 8.150 nan 0.000 0.493 244 R N -0.380 119.992 120.500 -0.212 0.000 2.200 244 R HA -0.137 4.206 4.340 0.006 0.000 0.234 244 R C -0.284 175.967 176.300 -0.082 0.000 1.127 244 R CA 1.729 57.745 56.100 -0.141 0.000 0.989 244 R CB -0.347 29.884 30.300 -0.115 0.000 0.869 244 R HN 0.211 nan 8.270 nan 0.000 0.459 245 D N 0.721 121.102 120.400 -0.031 0.000 2.363 245 D HA 0.143 4.787 4.640 0.006 0.000 0.214 245 D C -0.517 175.811 176.300 0.047 0.000 1.093 245 D CA 0.091 54.096 54.000 0.008 0.000 0.837 245 D CB 0.908 41.726 40.800 0.031 0.000 0.948 245 D HN -0.018 nan 8.370 nan 0.000 0.507 246 V N 0.675 120.625 119.914 0.060 0.000 2.347 246 V HA 0.467 4.590 4.120 0.006 0.000 0.280 246 V C 0.266 176.407 176.094 0.079 0.000 1.021 246 V CA -0.205 62.174 62.300 0.132 0.000 0.847 246 V CB 1.772 33.759 31.823 0.273 0.000 0.990 246 V HN -0.085 nan 8.190 nan 0.000 0.444 247 T N 2.828 117.416 114.554 0.057 0.000 2.889 247 T HA 0.596 4.949 4.350 0.006 0.000 0.315 247 T C 0.556 175.260 174.700 0.007 0.000 1.291 247 T CA 0.627 62.738 62.100 0.019 0.000 1.028 247 T CB 1.499 70.350 68.868 -0.029 0.000 1.235 247 T HN 1.502 nan 8.240 nan 0.000 0.491 248 G N 2.758 111.557 108.800 -0.002 0.000 2.153 248 G HA2 -0.174 3.789 3.960 0.006 0.000 0.252 248 G HA3 -0.174 3.789 3.960 0.006 0.000 0.252 248 G C -0.126 174.741 174.900 -0.056 0.000 0.994 248 G CA 0.274 45.363 45.100 -0.019 0.000 0.698 248 G HN 0.661 nan 8.290 nan 0.000 0.521 249 K N -0.078 120.271 120.400 -0.084 0.000 2.110 249 K HA 0.705 5.029 4.320 0.006 0.000 0.263 249 K C -0.059 176.356 176.600 -0.309 0.000 0.975 249 K CA -0.804 55.308 56.287 -0.292 0.000 0.895 249 K CB 2.460 34.645 32.500 -0.526 0.000 1.060 249 K HN 0.165 nan 8.250 nan 0.000 0.448 250 V N 3.563 123.230 119.914 -0.413 0.000 2.407 250 V HA 0.397 4.521 4.120 0.006 0.000 0.291 250 V C -0.907 174.970 176.094 -0.362 0.000 1.018 250 V CA -0.786 61.374 62.300 -0.234 0.000 0.842 250 V CB 0.478 32.243 31.823 -0.095 0.000 0.996 250 V HN 0.510 nan 8.190 nan 0.000 0.426 251 F N 2.302 122.282 119.950 0.050 0.000 2.426 251 F HA 0.481 5.011 4.527 0.006 0.000 0.348 251 F C 0.760 176.588 175.800 0.047 0.000 1.124 251 F CA -0.589 57.438 58.000 0.045 0.000 1.008 251 F CB 1.413 40.444 39.000 0.052 0.000 1.139 251 F HN 0.445 nan 8.300 nan 0.000 0.452 252 E N 2.741 123.063 120.200 0.203 0.000 2.289 252 E HA 0.501 4.855 4.350 0.006 0.000 0.278 252 E C -0.982 175.704 176.600 0.144 0.000 1.032 252 E CA -0.476 56.009 56.400 0.142 0.000 0.854 252 E CB 1.861 31.622 29.700 0.101 0.000 1.046 252 E HN 0.279 nan 8.360 nan 0.000 0.409 253 V N 2.938 122.923 119.914 0.118 0.000 2.760 253 V HA 0.432 4.555 4.120 0.006 0.000 0.309 253 V C -0.482 175.659 176.094 0.079 0.000 1.077 253 V CA -0.689 61.670 62.300 0.100 0.000 0.910 253 V CB 1.990 33.875 31.823 0.103 0.000 1.008 253 V HN 0.739 nan 8.190 nan 0.000 0.424 254 E N 2.633 122.877 120.200 0.073 0.000 2.388 254 E HA 0.509 4.863 4.350 0.006 0.000 0.289 254 E C 0.389 177.042 176.600 0.087 0.000 0.944 254 E CA 0.310 56.746 56.400 0.061 0.000 0.792 254 E CB 1.970 31.697 29.700 0.046 0.000 1.239 254 E HN 1.121 nan 8.360 nan 0.000 0.412 255 G N 3.132 111.985 108.800 0.089 0.000 2.622 255 G HA2 -0.403 3.560 3.960 0.006 0.000 0.307 255 G HA3 -0.403 3.560 3.960 0.006 0.000 0.307 255 G C 0.779 175.863 174.900 0.306 0.000 1.226 255 G CA 0.387 45.620 45.100 0.221 0.000 0.997 255 G HN 0.988 nan 8.290 nan 0.000 0.551 256 G N 0.319 109.310 108.800 0.318 0.000 3.042 256 G HA2 0.404 4.367 3.960 0.006 0.000 0.212 256 G HA3 0.404 4.367 3.960 0.006 0.000 0.212 256 G C 0.636 175.567 174.900 0.052 0.000 1.166 256 G CA 0.896 46.056 45.100 0.100 0.000 0.767 256 G HN 0.653 nan 8.290 nan 0.000 0.546 257 K N 0.536 120.983 120.400 0.079 0.000 2.234 257 K HA 0.545 4.869 4.320 0.006 0.000 0.282 257 K C -0.823 175.805 176.600 0.048 0.000 1.039 257 K CA -0.132 56.187 56.287 0.053 0.000 0.928 257 K CB 1.846 34.384 32.500 0.064 0.000 1.039 257 K HN 0.035 nan 8.250 nan 0.000 0.470 258 I N 2.892 123.483 120.570 0.035 0.000 2.447 258 I HA 0.345 4.519 4.170 0.006 0.000 0.287 258 I C -0.496 175.683 176.117 0.103 0.000 1.023 258 I CA -0.724 60.611 61.300 0.058 0.000 1.083 258 I CB 1.890 39.879 38.000 -0.018 0.000 1.245 258 I HN 0.473 nan 8.210 nan 0.000 0.434 259 R N 5.437 126.029 120.500 0.153 0.000 2.534 259 R HA 0.650 4.994 4.340 0.006 0.000 0.301 259 R C -1.465 174.936 176.300 0.169 0.000 0.961 259 R CA -0.604 55.575 56.100 0.131 0.000 0.871 259 R CB 1.970 32.322 30.300 0.086 0.000 1.170 259 R HN 0.416 nan 8.270 nan 0.000 0.446 260 V N 4.013 123.995 119.914 0.113 0.000 2.470 260 V HA 0.274 4.398 4.120 0.006 0.000 0.276 260 V C 0.509 176.570 176.094 -0.055 0.000 1.040 260 V CA -0.330 61.959 62.300 -0.018 0.000 1.008 260 V CB 0.901 32.700 31.823 -0.040 0.000 0.990 260 V HN 0.899 nan 8.190 nan 0.000 0.477 261 A N 5.099 127.859 122.820 -0.100 0.000 2.366 261 A HA 0.455 4.778 4.320 0.006 0.000 0.272 261 A C 0.203 177.725 177.584 -0.102 0.000 1.135 261 A CA -0.414 51.577 52.037 -0.077 0.000 0.804 261 A CB 0.114 19.078 19.000 -0.060 0.000 1.064 261 A HN 0.863 nan 8.150 nan 0.000 0.499 262 E N 1.602 121.748 120.200 -0.090 0.000 2.175 262 E HA 0.453 4.807 4.350 0.006 0.000 0.278 262 E C 0.681 177.218 176.600 -0.105 0.000 0.969 262 E CA -0.393 55.953 56.400 -0.090 0.000 0.796 262 E CB 1.634 31.287 29.700 -0.077 0.000 1.104 262 E HN 0.804 nan 8.360 nan 0.000 0.395 263 G N 2.066 110.821 108.800 -0.075 0.000 2.621 263 G HA2 0.046 4.010 3.960 0.006 0.000 0.271 263 G HA3 0.046 4.010 3.960 0.006 0.000 0.271 263 G C -0.808 174.065 174.900 -0.045 0.000 1.236 263 G CA -0.651 44.423 45.100 -0.042 0.000 0.958 263 G HN 0.478 nan 8.290 nan 0.000 0.512 264 W N -0.450 120.826 121.300 -0.040 0.000 2.314 264 W HA 0.394 5.056 4.660 0.003 0.000 0.339 264 W C 0.612 177.082 176.519 -0.080 0.000 1.293 264 W CA 1.031 58.354 57.345 -0.036 0.000 1.288 264 W CB 0.357 29.809 29.460 -0.013 0.000 1.186 264 W HN 0.596 nan 8.180 nan 0.000 0.566 265 A N 2.526 125.443 122.820 0.161 0.000 2.430 265 A HA 0.576 4.899 4.320 0.006 0.000 0.300 265 A C -1.393 176.253 177.584 0.104 0.000 1.124 265 A CA -0.934 51.108 52.037 0.008 0.000 0.766 265 A CB 0.931 19.924 19.000 -0.012 0.000 1.328 265 A HN 0.539 nan 8.150 nan 0.000 0.424 266 H N 0.816 119.941 119.070 0.092 0.000 2.782 266 H HA 0.440 4.998 4.556 0.003 0.000 0.285 266 H C 0.938 176.304 175.328 0.064 0.000 1.093 266 H CA 0.323 56.418 56.048 0.078 0.000 1.410 266 H CB 0.621 30.417 29.762 0.057 0.000 1.439 266 H HN 0.852 nan 8.280 nan 0.000 0.469 267 G N 3.368 112.280 108.800 0.187 0.000 2.509 267 G HA2 0.292 4.256 3.960 0.006 0.000 0.269 267 G HA3 0.292 4.256 3.960 0.006 0.000 0.269 267 G C -1.922 173.032 174.900 0.089 0.000 1.416 267 G CA -1.189 43.979 45.100 0.113 0.000 1.052 267 G HN 0.379 nan 8.290 nan 0.000 0.542 268 P HA 0.188 nan 4.420 nan 0.000 0.266 268 P C -0.591 176.737 177.300 0.047 0.000 1.195 268 P CA 0.212 63.341 63.100 0.048 0.000 0.768 268 P CB 0.724 32.446 31.700 0.035 0.000 0.838 269 Q N 1.730 121.558 119.800 0.046 0.000 2.397 269 Q HA 0.693 5.037 4.340 0.006 0.000 0.275 269 Q C -1.751 174.292 176.000 0.071 0.000 1.090 269 Q CA -0.919 54.915 55.803 0.052 0.000 0.809 269 Q CB 1.690 30.451 28.738 0.038 0.000 1.362 269 Q HN 0.340 nan 8.270 nan 0.000 0.431 270 I N 2.081 122.717 120.570 0.110 0.000 2.608 270 I HA 0.450 4.624 4.170 0.006 0.000 0.295 270 I C -1.888 174.375 176.117 0.244 0.000 1.049 270 I CA -0.304 61.100 61.300 0.173 0.000 1.063 270 I CB 2.209 40.334 38.000 0.209 0.000 1.248 270 I HN 0.647 nan 8.210 nan 0.000 0.424 271 D N 5.692 126.200 120.400 0.180 0.000 2.542 271 D HA 0.257 4.900 4.640 0.006 0.000 0.252 271 D C 0.298 176.565 176.300 -0.055 0.000 1.222 271 D CA -0.331 53.723 54.000 0.091 0.000 0.895 271 D CB 1.577 42.394 40.800 0.029 0.000 1.207 271 D HN 0.596 nan 8.370 nan 0.000 0.558 272 K N 2.285 122.483 120.400 -0.335 0.000 2.217 272 K HA 0.013 4.337 4.320 0.006 0.000 0.202 272 K C 1.156 177.536 176.600 -0.368 0.000 1.051 272 K CA 1.072 56.986 56.287 -0.621 0.000 0.952 272 K CB -0.134 31.471 32.500 -1.492 0.000 0.736 272 K HN 0.658 nan 8.250 nan 0.000 0.453 273 G N -0.056 108.578 108.800 -0.277 0.000 2.179 273 G HA2 -0.257 3.706 3.960 0.006 0.000 0.257 273 G HA3 -0.257 3.706 3.960 0.006 0.000 0.257 273 G C -0.040 174.742 174.900 -0.196 0.000 1.010 273 G CA 0.485 45.477 45.100 -0.180 0.000 0.736 273 G HN 0.727 nan 8.290 nan 0.000 0.513 274 A N -1.523 121.125 122.820 -0.287 0.000 2.566 274 A HA 0.826 5.149 4.320 0.006 0.000 0.290 274 A C -0.035 177.358 177.584 -0.317 0.000 1.071 274 A CA 0.211 52.103 52.037 -0.241 0.000 0.658 274 A CB 0.615 19.490 19.000 -0.208 0.000 1.285 274 A HN 1.002 nan 8.150 nan 0.000 0.427 275 R N 0.303 120.689 120.500 -0.190 0.000 2.489 275 R HA 0.214 4.557 4.340 0.006 0.000 0.287 275 R C -0.998 175.225 176.300 -0.128 0.000 1.053 275 R CA 0.032 56.057 56.100 -0.124 0.000 1.036 275 R CB 0.250 30.532 30.300 -0.031 0.000 0.966 275 R HN 0.606 nan 8.270 nan 0.000 0.432 276 W N 3.188 124.486 121.300 -0.004 0.000 2.181 276 W HA -0.002 4.661 4.660 0.005 0.000 0.335 276 W C 0.511 177.028 176.519 -0.003 0.000 1.310 276 W CA -0.162 57.181 57.345 -0.003 0.000 1.226 276 W CB 0.368 29.826 29.460 -0.003 0.000 1.155 276 W HN 0.461 nan 8.180 nan 0.000 0.565 277 D N 4.334 124.904 120.400 0.282 0.000 2.295 277 D HA 0.114 4.757 4.640 0.006 0.000 0.248 277 D C -1.114 175.279 176.300 0.154 0.000 1.154 277 D CA -2.303 51.797 54.000 0.166 0.000 0.857 277 D CB 1.528 42.401 40.800 0.121 0.000 1.117 277 D HN 0.019 nan 8.370 nan 0.000 0.468 278 P HA -0.158 nan 4.420 nan 0.000 0.217 278 P C 0.961 178.276 177.300 0.025 0.000 1.148 278 P CA 0.973 64.100 63.100 0.046 0.000 0.828 278 P CB 0.095 31.813 31.700 0.031 0.000 0.783 279 A N 0.850 123.693 122.820 0.038 0.000 2.125 279 A HA -0.173 4.151 4.320 0.006 0.000 0.219 279 A C 2.041 179.642 177.584 0.028 0.000 1.156 279 A CA 1.474 53.527 52.037 0.027 0.000 0.671 279 A CB -1.062 17.956 19.000 0.030 0.000 0.794 279 A HN 0.463 nan 8.150 nan 0.000 0.459 280 E N -0.493 119.738 120.200 0.052 0.000 2.474 280 E HA 0.157 4.511 4.350 0.006 0.000 0.195 280 E C 1.264 177.863 176.600 -0.003 0.000 1.039 280 E CA -0.110 56.327 56.400 0.061 0.000 0.881 280 E CB -0.216 29.572 29.700 0.146 0.000 0.970 280 E HN 0.544 nan 8.360 nan 0.000 0.486 281 L N 0.958 122.138 121.223 -0.072 0.000 2.395 281 L HA 0.112 4.456 4.340 0.006 0.000 0.218 281 L C 2.387 179.161 176.870 -0.160 0.000 1.130 281 L CA 0.649 55.365 54.840 -0.207 0.000 0.826 281 L CB -0.266 41.632 42.059 -0.268 0.000 0.941 281 L HN 0.329 nan 8.230 nan 0.000 0.451 282 G N 1.532 110.279 108.800 -0.088 0.000 2.514 282 G HA2 -0.225 3.738 3.960 0.006 0.000 0.217 282 G HA3 -0.225 3.738 3.960 0.006 0.000 0.217 282 G C -0.657 174.203 174.900 -0.067 0.000 1.198 282 G CA 0.804 45.863 45.100 -0.068 0.000 0.780 282 G HN 0.308 nan 8.290 nan 0.000 0.565 283 P HA 0.012 nan 4.420 nan 0.000 0.218 283 P C 2.110 179.376 177.300 -0.056 0.000 1.149 283 P CA 0.581 63.659 63.100 -0.037 0.000 0.817 283 P CB -0.057 31.635 31.700 -0.012 0.000 0.785 284 V N -0.407 119.446 119.914 -0.101 0.000 2.295 284 V HA -0.194 3.930 4.120 0.006 0.000 0.246 284 V C 2.430 178.430 176.094 -0.157 0.000 1.049 284 V CA 1.793 63.998 62.300 -0.157 0.000 1.024 284 V CB -1.210 30.385 31.823 -0.379 0.000 0.648 284 V HN -0.036 nan 8.190 nan 0.000 0.447 285 V N 0.197 120.007 119.914 -0.172 0.000 2.427 285 V HA -0.190 3.934 4.120 0.006 0.000 0.248 285 V C 2.663 178.711 176.094 -0.075 0.000 1.051 285 V CA 1.766 63.987 62.300 -0.131 0.000 1.048 285 V CB -1.005 30.740 31.823 -0.131 0.000 0.666 285 V HN 0.548 nan 8.190 nan 0.000 0.456 286 A N 0.096 122.879 122.820 -0.062 0.000 1.902 286 A HA -0.293 4.031 4.320 0.006 0.000 0.217 286 A C 2.026 179.593 177.584 -0.028 0.000 1.181 286 A CA 2.176 54.190 52.037 -0.038 0.000 0.623 286 A CB -0.642 18.340 19.000 -0.031 0.000 0.818 286 A HN 0.607 nan 8.150 nan 0.000 0.443 287 D N -0.308 120.074 120.400 -0.029 0.000 2.097 287 D HA -0.120 4.523 4.640 0.006 0.000 0.195 287 D C 1.879 178.173 176.300 -0.011 0.000 0.989 287 D CA 1.296 55.287 54.000 -0.014 0.000 0.827 287 D CB -0.169 40.627 40.800 -0.006 0.000 0.966 287 D HN 0.395 nan 8.370 nan 0.000 0.456 288 L N 0.011 121.222 121.223 -0.021 0.000 2.012 288 L HA -0.184 4.159 4.340 0.006 0.000 0.210 288 L C 2.567 179.434 176.870 -0.004 0.000 1.073 288 L CA 0.843 55.677 54.840 -0.010 0.000 0.748 288 L CB -0.453 41.592 42.059 -0.023 0.000 0.891 288 L HN 0.228 nan 8.230 nan 0.000 0.431 289 L N -0.712 120.503 121.223 -0.013 0.000 2.141 289 L HA -0.101 4.242 4.340 0.006 0.000 0.209 289 L C 2.594 179.462 176.870 -0.003 0.000 1.094 289 L CA 1.086 55.923 54.840 -0.006 0.000 0.763 289 L CB -0.981 41.071 42.059 -0.011 0.000 0.908 289 L HN 0.325 nan 8.230 nan 0.000 0.437 290 G N -0.124 108.672 108.800 -0.005 0.000 2.443 290 G HA2 -0.197 3.767 3.960 0.006 0.000 0.219 290 G HA3 -0.197 3.767 3.960 0.006 0.000 0.219 290 G C 1.664 176.564 174.900 0.001 0.000 1.131 290 G CA 0.325 45.423 45.100 -0.003 0.000 0.775 290 G HN 0.317 nan 8.290 nan 0.000 0.547 291 K N 0.175 120.577 120.400 0.004 0.000 2.400 291 K HA 0.368 4.691 4.320 0.006 0.000 0.194 291 K C 1.198 177.805 176.600 0.011 0.000 1.033 291 K CA 0.061 56.354 56.287 0.009 0.000 1.021 291 K CB 0.457 32.965 32.500 0.014 0.000 0.808 291 K HN 0.274 nan 8.250 nan 0.000 0.505 292 A N 1.711 124.538 122.820 0.011 0.000 2.351 292 A HA 0.230 4.554 4.320 0.006 0.000 0.257 292 A C -0.246 177.340 177.584 0.004 0.000 1.087 292 A CA -0.366 51.680 52.037 0.014 0.000 0.798 292 A CB 0.294 19.306 19.000 0.020 0.000 1.033 292 A HN 0.202 nan 8.150 nan 0.000 0.488 293 R N 1.304 121.805 120.500 0.001 0.000 2.522 293 R HA 0.221 4.565 4.340 0.006 0.000 0.284 293 R C -2.205 174.081 176.300 -0.023 0.000 1.032 293 R CA -0.964 55.128 56.100 -0.014 0.000 1.049 293 R CB -0.191 30.096 30.300 -0.022 0.000 0.956 293 R HN 0.504 nan 8.270 nan 0.000 0.422 294 P HA 0.063 nan 4.420 nan 0.000 0.268 294 P C -2.247 175.020 177.300 -0.055 0.000 1.205 294 P CA -0.880 62.199 63.100 -0.035 0.000 0.771 294 P CB -0.008 31.672 31.700 -0.035 0.000 0.858 295 P HA 0.085 nan 4.420 nan 0.000 0.274 295 P C -0.675 176.561 177.300 -0.106 0.000 1.237 295 P CA -0.227 62.817 63.100 -0.094 0.000 0.793 295 P CB 0.458 32.109 31.700 -0.081 0.000 0.977 296 V N 4.034 123.866 119.914 -0.137 0.000 2.529 296 V HA 0.065 4.188 4.120 0.006 0.000 0.292 296 V C -1.631 174.357 176.094 -0.177 0.000 1.028 296 V CA -0.782 61.426 62.300 -0.154 0.000 1.074 296 V CB -0.378 31.348 31.823 -0.162 0.000 0.958 296 V HN 0.635 nan 8.190 nan 0.000 0.481 297 P HA 0.142 nan 4.420 nan 0.000 0.271 297 P C -0.399 176.754 177.300 -0.244 0.000 1.233 297 P CA -0.331 62.662 63.100 -0.178 0.000 0.789 297 P CB 0.327 31.931 31.700 -0.161 0.000 0.951 298 V N 2.003 121.833 119.914 -0.140 0.000 2.585 298 V HA -0.060 4.063 4.120 0.006 0.000 0.296 298 V C 0.227 176.248 176.094 -0.121 0.000 1.035 298 V CA 0.167 62.417 62.300 -0.084 0.000 1.084 298 V CB -1.099 30.725 31.823 0.002 0.000 0.953 298 V HN 0.341 nan 8.190 nan 0.000 0.483 299 Y N 2.867 123.175 120.300 0.013 0.000 2.712 299 Y HA 0.346 4.899 4.550 0.005 0.000 0.333 299 Y C 1.578 177.485 175.900 0.013 0.000 1.225 299 Y CA 1.530 59.638 58.100 0.013 0.000 1.499 299 Y CB 0.146 38.619 38.460 0.022 0.000 1.288 299 Y HN 0.961 nan 8.280 nan 0.000 0.575 300 G N 1.050 109.940 108.800 0.150 0.000 2.162 300 G HA2 -0.204 3.759 3.960 0.006 0.000 0.260 300 G HA3 -0.204 3.759 3.960 0.006 0.000 0.260 300 G C 0.322 175.250 174.900 0.046 0.000 0.976 300 G CA 0.001 45.154 45.100 0.088 0.000 0.655 300 G HN 1.017 nan 8.290 nan 0.000 0.533 301 A N 0.000 122.835 122.820 0.024 0.000 2.254 301 A HA 0.000 4.324 4.320 0.006 0.000 0.244 301 A CA 0.000 52.042 52.037 0.008 0.000 0.836 301 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486