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 3d63_1_A DATA FIRST_RESID 3 DATA SEQUENCE FSNVPAGKDL PQDFNVIIEI PAQSEPVKYE ADKALGLLVV DRFIGTGMRY DATA SEQUENCE PVNYGFIPQT LSGDGDPVDV LVITPFPLLA GSVVRARALG MLKMTDESGV DATA SEQUENCE DAKLVAVPHD KVCPMTANLK SIDDVPAYLK DQIKHFFEQY KALEKGKWVK DATA SEQUENCE VEGWDGIDAA HKEITDGVAN FKK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.853 175.800 0.088 0.000 0.967 3 F CA 0.000 58.052 58.000 0.086 0.000 1.383 3 F CB 0.000 39.125 39.000 0.208 0.000 1.145 4 S N -0.637 115.195 115.700 0.221 0.000 2.511 4 S HA 0.123 4.597 4.470 0.008 0.000 0.214 4 S C 1.292 175.948 174.600 0.095 0.000 0.997 4 S CA 0.215 58.511 58.200 0.159 0.000 0.908 4 S CB 0.120 63.410 63.200 0.149 0.000 0.803 4 S HN 0.172 nan 8.310 nan 0.000 0.504 5 N N 1.724 120.466 118.700 0.071 0.000 2.457 5 N HA 0.090 4.835 4.740 0.008 0.000 0.180 5 N C -0.061 175.468 175.510 0.033 0.000 1.050 5 N CA 0.320 53.395 53.050 0.041 0.000 0.906 5 N CB 0.119 38.619 38.487 0.021 0.000 0.968 5 N HN 0.254 nan 8.380 nan 0.000 0.445 6 V N 3.378 123.317 119.914 0.041 0.000 2.461 6 V HA 0.258 4.383 4.120 0.008 0.000 0.275 6 V C -2.046 174.035 176.094 -0.021 0.000 1.047 6 V CA -1.524 60.784 62.300 0.013 0.000 0.955 6 V CB 1.210 33.043 31.823 0.016 0.000 0.988 6 V HN -0.005 nan 8.190 nan 0.000 0.471 7 P HA 0.289 nan 4.420 nan 0.000 0.276 7 P C 0.480 177.755 177.300 -0.041 0.000 1.252 7 P CA -0.410 62.670 63.100 -0.033 0.000 0.802 7 P CB 0.969 32.660 31.700 -0.015 0.000 1.035 8 A N 1.012 123.804 122.820 -0.047 0.000 2.014 8 A HA 0.384 4.708 4.320 0.008 0.000 0.218 8 A C 1.020 178.629 177.584 0.040 0.000 1.163 8 A CA 1.666 53.682 52.037 -0.034 0.000 0.652 8 A CB -1.049 17.917 19.000 -0.057 0.000 0.808 8 A HN 0.714 nan 8.150 nan 0.000 0.449 9 G N -2.279 106.542 108.800 0.034 0.000 2.387 9 G HA2 0.417 4.381 3.960 0.008 0.000 0.294 9 G HA3 0.417 4.381 3.960 0.008 0.000 0.294 9 G C -0.256 174.662 174.900 0.029 0.000 1.509 9 G CA -0.322 44.816 45.100 0.064 0.000 0.806 9 G HN -0.017 nan 8.290 nan 0.000 0.546 10 K N -0.940 119.474 120.400 0.023 0.000 2.361 10 K HA 0.224 4.548 4.320 0.008 0.000 0.194 10 K C -0.296 176.313 176.600 0.014 0.000 1.032 10 K CA 0.447 56.738 56.287 0.007 0.000 1.048 10 K CB 0.628 33.121 32.500 -0.012 0.000 0.842 10 K HN 0.361 nan 8.250 nan 0.000 0.526 11 D N 0.587 121.005 120.400 0.030 0.000 2.668 11 D HA 0.116 4.761 4.640 0.008 0.000 0.234 11 D C -1.230 175.089 176.300 0.032 0.000 1.349 11 D CA -0.213 53.801 54.000 0.024 0.000 0.889 11 D CB 0.079 40.890 40.800 0.019 0.000 1.520 11 D HN -0.112 nan 8.370 nan 0.000 0.521 12 L N 2.825 124.065 121.223 0.027 0.000 2.426 12 L HA 0.425 4.769 4.340 0.008 0.000 0.271 12 L C -0.999 175.852 176.870 -0.031 0.000 1.169 12 L CA -0.970 53.884 54.840 0.023 0.000 0.836 12 L CB 0.796 42.867 42.059 0.019 0.000 1.112 12 L HN 0.304 nan 8.230 nan 0.000 0.465 13 P HA 0.097 nan 4.420 nan 0.000 0.275 13 P C 0.535 177.842 177.300 0.011 0.000 1.310 13 P CA 0.107 63.175 63.100 -0.053 0.000 0.904 13 P CB 0.708 32.352 31.700 -0.092 0.000 1.381 14 Q N -0.047 119.698 119.800 -0.093 0.000 2.311 14 Q HA 0.027 4.371 4.340 0.008 0.000 0.203 14 Q C 0.468 176.609 176.000 0.234 0.000 0.954 14 Q CA 0.927 56.724 55.803 -0.011 0.000 0.885 14 Q CB -0.006 28.674 28.738 -0.097 0.000 0.963 14 Q HN 0.148 nan 8.270 nan 0.000 0.471 15 D N -0.259 120.260 120.400 0.198 0.000 2.473 15 D HA 0.295 4.939 4.640 0.008 0.000 0.253 15 D C -1.336 175.060 176.300 0.160 0.000 1.233 15 D CA -0.639 53.415 54.000 0.090 0.000 0.908 15 D CB 0.513 41.346 40.800 0.056 0.000 1.170 15 D HN -0.010 nan 8.370 nan 0.000 0.558 16 F N 0.800 120.759 119.950 0.015 0.000 2.685 16 F HA 0.606 5.138 4.527 0.009 0.000 0.315 16 F C -0.901 174.882 175.800 -0.029 0.000 1.126 16 F CA -1.162 56.831 58.000 -0.012 0.000 0.950 16 F CB 1.021 40.016 39.000 -0.009 0.000 1.360 16 F HN -0.095 nan 8.300 nan 0.000 0.469 17 N N 0.784 119.569 118.700 0.141 0.000 2.399 17 N HA 0.604 5.349 4.740 0.008 0.000 0.295 17 N C -1.450 174.078 175.510 0.030 0.000 1.048 17 N CA -0.570 52.483 53.050 0.005 0.000 0.886 17 N CB 2.370 40.834 38.487 -0.038 0.000 1.185 17 N HN 0.541 nan 8.380 nan 0.000 0.487 18 V N 2.700 122.573 119.914 -0.069 0.000 2.444 18 V HA 0.442 4.567 4.120 0.008 0.000 0.294 18 V C 0.329 176.250 176.094 -0.289 0.000 1.022 18 V CA -0.774 61.434 62.300 -0.153 0.000 0.850 18 V CB 1.475 33.264 31.823 -0.056 0.000 0.992 18 V HN 0.504 nan 8.190 nan 0.000 0.426 19 I N 5.505 125.742 120.570 -0.554 0.000 2.352 19 I HA 0.298 4.472 4.170 0.008 0.000 0.290 19 I C -0.181 175.636 176.117 -0.499 0.000 1.036 19 I CA -0.251 60.676 61.300 -0.622 0.000 1.336 19 I CB 0.933 38.312 38.000 -1.035 0.000 1.407 19 I HN 0.373 nan 8.210 nan 0.000 0.497 20 I N 6.773 127.163 120.570 -0.300 0.000 2.395 20 I HA 0.146 4.321 4.170 0.008 0.000 0.289 20 I C 1.002 177.028 176.117 -0.151 0.000 1.023 20 I CA 0.189 61.379 61.300 -0.184 0.000 1.350 20 I CB 1.210 39.147 38.000 -0.106 0.000 1.409 20 I HN 0.744 nan 8.210 nan 0.000 0.507 21 E N 5.234 125.389 120.200 -0.075 0.000 2.134 21 E HA 0.270 4.625 4.350 0.008 0.000 0.194 21 E C -0.012 176.591 176.600 0.005 0.000 0.937 21 E CA 0.416 56.818 56.400 0.003 0.000 0.874 21 E CB 0.560 30.334 29.700 0.122 0.000 0.853 21 E HN 0.465 nan 8.360 nan 0.000 0.471 22 I N 3.437 124.021 120.570 0.023 0.000 2.354 22 I HA 0.268 4.442 4.170 0.008 0.000 0.286 22 I C -2.525 173.526 176.117 -0.110 0.000 1.007 22 I CA -2.592 58.631 61.300 -0.129 0.000 1.167 22 I CB 1.394 39.164 38.000 -0.384 0.000 1.320 22 I HN -0.196 nan 8.210 nan 0.000 0.458 23 P HA 0.083 nan 4.420 nan 0.000 0.269 23 P C -0.213 177.058 177.300 -0.047 0.000 1.209 23 P CA -0.235 62.837 63.100 -0.047 0.000 0.776 23 P CB 0.624 32.311 31.700 -0.022 0.000 0.876 24 A N 2.610 125.428 122.820 -0.004 0.000 2.466 24 A HA 0.086 4.411 4.320 0.008 0.000 0.238 24 A C 0.789 178.394 177.584 0.035 0.000 1.074 24 A CA 0.263 52.308 52.037 0.014 0.000 0.774 24 A CB -0.485 18.526 19.000 0.017 0.000 1.015 24 A HN 0.599 nan 8.150 nan 0.000 0.498 25 Q N -0.732 119.097 119.800 0.048 0.000 2.284 25 Q HA -0.156 4.188 4.340 0.008 0.000 0.205 25 Q C 0.523 176.581 176.000 0.097 0.000 0.682 25 Q CA 1.363 57.206 55.803 0.066 0.000 1.401 25 Q CB -2.660 26.115 28.738 0.061 0.000 1.643 25 Q HN 0.826 nan 8.270 nan 0.000 0.717 26 S N 1.691 117.455 115.700 0.106 0.000 2.558 26 S HA 0.067 4.542 4.470 0.008 0.000 0.287 26 S C 0.706 175.444 174.600 0.230 0.000 1.321 26 S CA 0.277 58.552 58.200 0.126 0.000 1.048 26 S CB 0.402 63.613 63.200 0.018 0.000 0.844 26 S HN 0.331 nan 8.310 nan 0.000 0.512 27 E N 3.165 123.473 120.200 0.179 0.000 2.414 27 E HA 0.054 4.409 4.350 0.008 0.000 0.263 27 E C -2.340 174.401 176.600 0.234 0.000 1.000 27 E CA -1.444 55.062 56.400 0.177 0.000 0.914 27 E CB -0.002 29.776 29.700 0.129 0.000 0.948 27 E HN 0.243 nan 8.360 nan 0.000 0.444 28 P HA 0.061 nan 4.420 nan 0.000 0.225 28 P C -0.918 176.367 177.300 -0.026 0.000 1.768 28 P CA -0.104 63.078 63.100 0.138 0.000 0.943 28 P CB -0.071 31.666 31.700 0.062 0.000 1.936 29 V N 1.380 121.251 119.914 -0.073 0.000 2.531 29 V HA 0.317 4.441 4.120 0.008 0.000 0.301 29 V C 0.206 176.164 176.094 -0.226 0.000 1.034 29 V CA -0.895 61.157 62.300 -0.414 0.000 0.865 29 V CB 2.379 33.789 31.823 -0.688 0.000 0.995 29 V HN 0.035 nan 8.190 nan 0.000 0.424 30 K N 4.576 124.804 120.400 -0.286 0.000 2.234 30 K HA 0.549 4.873 4.320 0.008 0.000 0.277 30 K C -1.338 175.116 176.600 -0.244 0.000 1.038 30 K CA -0.077 56.137 56.287 -0.122 0.000 0.888 30 K CB 0.549 33.022 32.500 -0.044 0.000 1.091 30 K HN 0.524 nan 8.250 nan 0.000 0.467 31 Y N 1.332 121.613 120.300 -0.032 0.000 2.596 31 Y HA 0.495 5.049 4.550 0.008 0.000 0.326 31 Y C 0.039 175.940 175.900 0.001 0.000 1.167 31 Y CA -0.589 57.498 58.100 -0.020 0.000 1.246 31 Y CB 1.594 40.044 38.460 -0.017 0.000 1.347 31 Y HN 0.551 nan 8.280 nan 0.000 0.515 32 E N 0.772 121.092 120.200 0.199 0.000 2.343 32 E HA 0.461 4.815 4.350 0.008 0.000 0.288 32 E C -1.834 174.827 176.600 0.101 0.000 0.907 32 E CA -0.755 55.712 56.400 0.113 0.000 0.792 32 E CB 1.511 31.251 29.700 0.067 0.000 1.275 32 E HN 0.765 nan 8.360 nan 0.000 0.402 33 A N 4.014 126.881 122.820 0.079 0.000 2.491 33 A HA 0.172 4.496 4.320 0.008 0.000 0.261 33 A C -0.029 177.584 177.584 0.048 0.000 1.101 33 A CA -0.012 52.060 52.037 0.058 0.000 0.772 33 A CB 0.208 19.236 19.000 0.048 0.000 1.043 33 A HN 0.515 nan 8.150 nan 0.000 0.501 34 D N 2.324 122.750 120.400 0.044 0.000 2.359 34 D HA 0.243 4.888 4.640 0.008 0.000 0.230 34 D C 0.822 177.139 176.300 0.028 0.000 1.118 34 D CA -0.429 53.592 54.000 0.035 0.000 0.844 34 D CB 1.404 42.226 40.800 0.036 0.000 1.059 34 D HN 0.366 nan 8.370 nan 0.000 0.493 35 K N 3.267 123.682 120.400 0.024 0.000 2.217 35 K HA 0.075 4.400 4.320 0.008 0.000 0.202 35 K C 1.432 178.042 176.600 0.017 0.000 1.051 35 K CA 1.194 57.493 56.287 0.020 0.000 0.952 35 K CB -0.218 32.293 32.500 0.018 0.000 0.736 35 K HN 0.393 nan 8.250 nan 0.000 0.453 36 A N -0.233 122.598 122.820 0.017 0.000 2.119 36 A HA 0.091 4.416 4.320 0.008 0.000 0.216 36 A C 1.928 179.521 177.584 0.015 0.000 1.152 36 A CA 0.713 52.759 52.037 0.015 0.000 0.708 36 A CB -0.149 18.859 19.000 0.014 0.000 0.805 36 A HN 0.285 nan 8.150 nan 0.000 0.460 37 L N -2.392 118.842 121.223 0.018 0.000 2.500 37 L HA 0.235 4.580 4.340 0.008 0.000 0.219 37 L C 1.688 178.569 176.870 0.018 0.000 1.057 37 L CA 0.828 55.680 54.840 0.019 0.000 0.854 37 L CB 0.067 42.140 42.059 0.024 0.000 1.078 37 L HN 0.540 nan 8.230 nan 0.000 0.480 38 G N 1.201 110.013 108.800 0.019 0.000 2.143 38 G HA2 -0.253 3.712 3.960 0.008 0.000 0.248 38 G HA3 -0.253 3.712 3.960 0.008 0.000 0.248 38 G C -0.077 174.833 174.900 0.017 0.000 0.991 38 G CA 0.300 45.409 45.100 0.016 0.000 0.689 38 G HN 0.237 nan 8.290 nan 0.000 0.522 39 L N -0.966 120.272 121.223 0.024 0.000 2.283 39 L HA 0.680 5.024 4.340 0.008 0.000 0.259 39 L C 0.660 177.555 176.870 0.043 0.000 1.027 39 L CA -1.386 53.471 54.840 0.029 0.000 0.828 39 L CB 1.687 43.766 42.059 0.033 0.000 1.380 39 L HN -0.033 nan 8.230 nan 0.000 0.425 40 L N 1.686 122.938 121.223 0.047 0.000 2.331 40 L HA 0.366 4.710 4.340 0.008 0.000 0.278 40 L C -0.650 176.308 176.870 0.146 0.000 1.106 40 L CA -0.452 54.443 54.840 0.092 0.000 0.824 40 L CB 1.368 43.451 42.059 0.040 0.000 1.142 40 L HN 0.232 nan 8.230 nan 0.000 0.443 41 V N 4.222 124.231 119.914 0.157 0.000 2.459 41 V HA 0.256 4.380 4.120 0.008 0.000 0.295 41 V C 0.152 176.316 176.094 0.117 0.000 1.029 41 V CA -0.810 61.563 62.300 0.123 0.000 0.874 41 V CB 1.965 33.830 31.823 0.070 0.000 0.985 41 V HN 0.380 nan 8.190 nan 0.000 0.438 42 V N 3.840 123.778 119.914 0.041 0.000 2.479 42 V HA 0.069 4.193 4.120 0.008 0.000 0.281 42 V C 0.917 176.934 176.094 -0.128 0.000 1.031 42 V CA 0.333 62.518 62.300 -0.192 0.000 1.038 42 V CB 0.862 32.575 31.823 -0.184 0.000 0.981 42 V HN 1.023 nan 8.190 nan 0.000 0.478 43 D N 3.630 123.918 120.400 -0.186 0.000 2.232 43 D HA 0.108 4.753 4.640 0.008 0.000 0.220 43 D C 0.959 177.213 176.300 -0.077 0.000 0.982 43 D CA 0.838 54.783 54.000 -0.092 0.000 0.892 43 D CB 0.435 41.191 40.800 -0.074 0.000 1.040 43 D HN 0.558 nan 8.370 nan 0.000 0.463 44 R N -1.085 119.333 120.500 -0.137 0.000 2.634 44 R HA 0.227 4.572 4.340 0.008 0.000 0.263 44 R C -1.704 174.509 176.300 -0.145 0.000 1.060 44 R CA -0.575 55.486 56.100 -0.065 0.000 0.898 44 R CB 0.364 30.628 30.300 -0.059 0.000 1.253 44 R HN -0.058 nan 8.270 nan 0.000 0.461 45 F N 4.131 124.014 119.950 -0.113 0.000 2.391 45 F HA 0.426 4.957 4.527 0.007 0.000 0.359 45 F C 0.457 176.179 175.800 -0.129 0.000 1.122 45 F CA -0.396 57.543 58.000 -0.101 0.000 1.120 45 F CB 1.029 39.981 39.000 -0.080 0.000 1.142 45 F HN 0.246 nan 8.300 nan 0.000 0.483 46 I N 3.357 123.892 120.570 -0.057 0.000 2.396 46 I HA 0.485 4.660 4.170 0.008 0.000 0.292 46 I C 0.875 176.836 176.117 -0.261 0.000 0.999 46 I CA 0.245 61.411 61.300 -0.224 0.000 1.310 46 I CB 0.726 38.566 38.000 -0.267 0.000 1.404 46 I HN 0.817 nan 8.210 nan 0.000 0.496 47 G N 4.232 112.799 108.800 -0.388 0.000 2.552 47 G HA2 -0.319 3.646 3.960 0.008 0.000 0.265 47 G HA3 -0.319 3.646 3.960 0.008 0.000 0.265 47 G C 0.559 175.348 174.900 -0.185 0.000 1.234 47 G CA 0.302 45.182 45.100 -0.366 0.000 0.944 47 G HN 0.822 nan 8.290 nan 0.000 0.568 48 T N -2.451 112.016 114.554 -0.145 0.000 3.105 48 T HA 0.530 4.884 4.350 0.008 0.000 0.253 48 T C 1.937 176.627 174.700 -0.016 0.000 1.047 48 T CA 1.404 63.467 62.100 -0.062 0.000 0.944 48 T CB 0.303 69.151 68.868 -0.034 0.000 1.016 48 T HN 2.791 nan 8.240 nan 0.000 0.544 49 G N 1.590 110.384 108.800 -0.010 0.000 2.163 49 G HA2 -0.200 3.764 3.960 0.008 0.000 0.213 49 G HA3 -0.200 3.764 3.960 0.008 0.000 0.213 49 G C -0.099 174.843 174.900 0.070 0.000 0.991 49 G CA -0.029 45.102 45.100 0.052 0.000 0.653 49 G HN 0.724 nan 8.290 nan 0.000 0.518 50 M N 1.725 121.362 119.600 0.062 0.000 2.200 50 M HA 0.518 5.003 4.480 0.008 0.000 0.355 50 M C 0.916 177.315 176.300 0.165 0.000 1.283 50 M CA -0.468 54.906 55.300 0.124 0.000 1.124 50 M CB 0.376 33.068 32.600 0.152 0.000 1.625 50 M HN 0.261 nan 8.290 nan 0.000 0.463 51 R N 3.077 123.646 120.500 0.115 0.000 2.738 51 R HA 0.110 4.454 4.340 0.008 0.000 0.268 51 R C -1.063 175.148 176.300 -0.149 0.000 1.062 51 R CA -0.143 55.997 56.100 0.067 0.000 1.158 51 R CB 0.313 30.664 30.300 0.085 0.000 1.046 51 R HN 0.563 nan 8.270 nan 0.000 0.493 52 Y N 2.275 122.410 120.300 -0.274 0.000 2.729 52 Y HA -0.010 4.544 4.550 0.007 0.000 0.331 52 Y C -1.152 174.469 175.900 -0.464 0.000 1.208 52 Y CA -1.057 56.609 58.100 -0.723 0.000 1.521 52 Y CB 0.344 38.553 38.460 -0.419 0.000 1.233 52 Y HN 0.495 nan 8.280 nan 0.000 0.539 53 P HA 0.034 nan 4.420 nan 0.000 0.257 53 P C -0.639 176.618 177.300 -0.071 0.000 1.241 53 P CA 0.633 63.637 63.100 -0.159 0.000 0.816 53 P CB 0.531 32.158 31.700 -0.121 0.000 1.150 54 V N -3.657 116.215 119.914 -0.071 0.000 3.181 54 V HA 0.500 4.624 4.120 0.008 0.000 0.308 54 V C -0.399 175.715 176.094 0.033 0.000 1.214 54 V CA -1.379 60.925 62.300 0.007 0.000 1.053 54 V CB 1.300 33.162 31.823 0.065 0.000 1.069 54 V HN -0.204 nan 8.190 nan 0.000 0.441 55 N N 0.740 119.469 118.700 0.048 0.000 2.482 55 N HA 0.342 5.086 4.740 0.008 0.000 0.260 55 N C -1.348 174.241 175.510 0.133 0.000 1.236 55 N CA 0.136 53.218 53.050 0.053 0.000 0.938 55 N CB 1.111 39.613 38.487 0.025 0.000 1.128 55 N HN 0.914 nan 8.380 nan 0.000 0.448 56 Y N -0.513 119.770 120.300 -0.028 0.000 2.386 56 Y HA 0.572 5.126 4.550 0.007 0.000 0.334 56 Y C -0.094 175.808 175.900 0.003 0.000 1.002 56 Y CA -0.465 57.642 58.100 0.012 0.000 1.068 56 Y CB 1.096 39.562 38.460 0.011 0.000 1.203 56 Y HN 0.614 nan 8.280 nan 0.000 0.443 57 G N 3.781 112.273 108.800 -0.513 0.000 2.772 57 G HA2 0.550 4.515 3.960 0.008 0.000 0.284 57 G HA3 0.550 4.515 3.960 0.008 0.000 0.284 57 G C -1.819 172.863 174.900 -0.364 0.000 1.217 57 G CA -0.382 44.467 45.100 -0.419 0.000 0.831 57 G HN 0.872 nan 8.290 nan 0.000 0.523 58 F N -1.374 118.386 119.950 -0.315 0.000 2.668 58 F HA 0.778 5.310 4.527 0.008 0.000 0.309 58 F C -1.142 174.579 175.800 -0.132 0.000 1.117 58 F CA -1.569 56.296 58.000 -0.225 0.000 0.951 58 F CB 1.247 40.127 39.000 -0.201 0.000 1.323 58 F HN 0.397 nan 8.300 nan 0.000 0.451 59 I N 4.031 124.610 120.570 0.015 0.000 2.312 59 I HA 0.318 4.492 4.170 0.008 0.000 0.291 59 I C -2.172 173.970 176.117 0.042 0.000 1.031 59 I CA -1.987 59.281 61.300 -0.053 0.000 1.293 59 I CB 1.152 39.127 38.000 -0.041 0.000 1.403 59 I HN 0.338 nan 8.210 nan 0.000 0.484 60 P HA 0.021 nan 4.420 nan 0.000 0.272 60 P C -0.636 176.549 177.300 -0.192 0.000 1.230 60 P CA 0.061 63.168 63.100 0.011 0.000 0.788 60 P CB 0.637 32.314 31.700 -0.038 0.000 0.949 61 Q N -2.676 116.843 119.800 -0.468 0.000 2.502 61 Q HA -0.114 4.231 4.340 0.008 0.000 0.273 61 Q C 0.155 175.585 176.000 -0.950 0.000 1.127 61 Q CA 1.317 56.340 55.803 -1.300 0.000 0.952 61 Q CB -3.113 25.189 28.738 -0.727 0.000 1.333 61 Q HN 0.833 nan 8.270 nan 0.000 0.494 62 T N -2.891 111.418 114.554 -0.408 0.000 2.887 62 T HA 0.818 5.173 4.350 0.008 0.000 0.292 62 T C -0.842 173.973 174.700 0.190 0.000 1.087 62 T CA -1.068 61.020 62.100 -0.020 0.000 1.009 62 T CB 2.470 71.332 68.868 -0.011 0.000 1.203 62 T HN 0.138 nan 8.240 nan 0.000 0.518 63 L N 2.495 123.825 121.223 0.178 0.000 2.611 63 L HA 0.581 4.926 4.340 0.008 0.000 0.263 63 L C 0.238 177.153 176.870 0.075 0.000 0.969 63 L CA -0.247 54.680 54.840 0.144 0.000 0.894 63 L CB 1.382 43.545 42.059 0.172 0.000 1.229 63 L HN 1.174 nan 8.230 nan 0.000 0.416 64 S N 2.634 118.361 115.700 0.044 0.000 2.625 64 S HA 0.486 4.960 4.470 0.008 0.000 0.262 64 S C 1.258 175.868 174.600 0.016 0.000 1.223 64 S CA 0.198 58.410 58.200 0.021 0.000 0.993 64 S CB 0.733 63.938 63.200 0.008 0.000 1.051 64 S HN 0.920 nan 8.310 nan 0.000 0.562 65 G N -0.066 108.737 108.800 0.005 0.000 2.776 65 G HA2 0.011 3.976 3.960 0.008 0.000 0.209 65 G HA3 0.011 3.976 3.960 0.008 0.000 0.209 65 G C 0.501 175.400 174.900 -0.001 0.000 1.145 65 G CA 0.782 45.883 45.100 0.001 0.000 0.791 65 G HN 0.895 nan 8.290 nan 0.000 0.530 66 D N -3.063 117.337 120.400 -0.000 0.000 2.520 66 D HA 0.258 4.902 4.640 0.008 0.000 0.223 66 D C 1.446 177.745 176.300 -0.002 0.000 1.186 66 D CA 0.454 54.452 54.000 -0.004 0.000 0.821 66 D CB -0.213 40.581 40.800 -0.009 0.000 1.072 66 D HN 0.330 nan 8.370 nan 0.000 0.518 67 G N -0.171 108.632 108.800 0.005 0.000 2.201 67 G HA2 -0.187 3.777 3.960 0.008 0.000 0.212 67 G HA3 -0.187 3.777 3.960 0.008 0.000 0.212 67 G C -0.373 174.532 174.900 0.009 0.000 0.994 67 G CA -0.012 45.091 45.100 0.005 0.000 0.644 67 G HN 0.367 nan 8.290 nan 0.000 0.508 68 D N 1.307 121.711 120.400 0.007 0.000 2.326 68 D HA 0.578 5.222 4.640 0.008 0.000 0.248 68 D C -2.278 174.027 176.300 0.008 0.000 1.001 68 D CA -1.261 52.735 54.000 -0.006 0.000 0.961 68 D CB 1.983 42.777 40.800 -0.011 0.000 1.183 68 D HN 0.144 nan 8.370 nan 0.000 0.502 69 P HA 0.078 nan 4.420 nan 0.000 0.276 69 P C -0.134 177.186 177.300 0.033 0.000 1.244 69 P CA -0.473 62.641 63.100 0.023 0.000 0.801 69 P CB 0.671 32.372 31.700 0.001 0.000 1.006 70 V N 2.382 122.321 119.914 0.042 0.000 2.458 70 V HA -0.060 4.064 4.120 0.008 0.000 0.287 70 V C 0.685 176.791 176.094 0.021 0.000 1.009 70 V CA 0.801 63.108 62.300 0.011 0.000 1.091 70 V CB -1.024 30.775 31.823 -0.039 0.000 0.960 70 V HN 0.498 nan 8.190 nan 0.000 0.476 71 D N 3.943 124.350 120.400 0.012 0.000 2.350 71 D HA 0.479 5.123 4.640 0.008 0.000 0.249 71 D C -0.389 175.904 176.300 -0.011 0.000 1.119 71 D CA 0.297 54.297 54.000 0.000 0.000 0.886 71 D CB 1.401 42.262 40.800 0.103 0.000 1.195 71 D HN 0.313 nan 8.370 nan 0.000 0.437 72 V N 3.008 122.878 119.914 -0.074 0.000 2.733 72 V HA 0.275 4.400 4.120 0.008 0.000 0.306 72 V C -0.903 175.227 176.094 0.060 0.000 1.084 72 V CA -0.932 61.373 62.300 0.008 0.000 0.905 72 V CB 1.952 33.794 31.823 0.031 0.000 1.010 72 V HN 0.265 nan 8.190 nan 0.000 0.424 73 L N 4.972 126.288 121.223 0.154 0.000 2.264 73 L HA 0.541 4.886 4.340 0.008 0.000 0.287 73 L C -0.139 176.812 176.870 0.135 0.000 1.039 73 L CA -0.161 54.799 54.840 0.199 0.000 0.829 73 L CB 1.426 43.640 42.059 0.258 0.000 1.211 73 L HN 0.478 nan 8.230 nan 0.000 0.427 74 V N 5.554 125.526 119.914 0.097 0.000 2.328 74 V HA 0.414 4.539 4.120 0.008 0.000 0.278 74 V C 0.406 176.526 176.094 0.044 0.000 1.021 74 V CA -0.564 61.772 62.300 0.060 0.000 0.838 74 V CB 1.351 33.189 31.823 0.025 0.000 0.999 74 V HN 0.461 nan 8.190 nan 0.000 0.447 75 I N 5.617 126.207 120.570 0.033 0.000 2.371 75 I HA 0.497 4.672 4.170 0.008 0.000 0.290 75 I C 0.580 176.699 176.117 0.004 0.000 1.028 75 I CA 0.458 61.765 61.300 0.012 0.000 1.345 75 I CB 1.394 39.392 38.000 -0.004 0.000 1.407 75 I HN 0.809 nan 8.210 nan 0.000 0.501 76 T N 2.383 116.938 114.554 0.002 0.000 2.883 76 T HA 0.436 4.791 4.350 0.008 0.000 0.301 76 T C -2.184 172.500 174.700 -0.027 0.000 1.158 76 T CA -1.533 60.572 62.100 0.008 0.000 1.007 76 T CB 1.800 70.689 68.868 0.035 0.000 1.186 76 T HN 0.189 nan 8.240 nan 0.000 0.499 77 P HA 0.214 nan 4.420 nan 0.000 0.218 77 P C -0.510 176.463 177.300 -0.544 0.000 1.149 77 P CA 0.860 63.818 63.100 -0.237 0.000 0.817 77 P CB -0.033 31.601 31.700 -0.111 0.000 0.785 78 F N -2.256 117.706 119.950 0.019 0.000 2.601 78 F HA 0.413 4.939 4.527 -0.001 0.000 0.309 78 F C -2.336 173.471 175.800 0.011 0.000 1.089 78 F CA -2.817 55.192 58.000 0.016 0.000 0.940 78 F CB 1.033 40.039 39.000 0.011 0.000 1.273 78 F HN -0.389 nan 8.300 nan 0.000 0.450 79 P HA 0.230 nan 4.420 nan 0.000 0.270 79 P C -0.999 176.353 177.300 0.087 0.000 1.227 79 P CA -0.028 63.133 63.100 0.102 0.000 0.788 79 P CB 0.569 32.321 31.700 0.088 0.000 0.926 80 L N 1.285 122.534 121.223 0.044 0.000 2.362 80 L HA 0.387 4.731 4.340 0.008 0.000 0.271 80 L C 0.077 176.950 176.870 0.005 0.000 1.002 80 L CA -1.083 53.770 54.840 0.022 0.000 0.818 80 L CB 1.237 43.299 42.059 0.005 0.000 1.298 80 L HN 0.196 nan 8.230 nan 0.000 0.420 81 L N 2.783 124.007 121.223 0.001 0.000 2.499 81 L HA 0.123 4.468 4.340 0.008 0.000 0.273 81 L C 0.830 177.692 176.870 -0.012 0.000 1.195 81 L CA -0.142 54.696 54.840 -0.002 0.000 0.882 81 L CB 0.676 42.736 42.059 0.001 0.000 1.133 81 L HN 0.721 nan 8.230 nan 0.000 0.483 82 A N 2.998 125.810 122.820 -0.013 0.000 2.546 82 A HA 0.399 4.724 4.320 0.008 0.000 0.243 82 A C 1.241 178.829 177.584 0.006 0.000 1.063 82 A CA 0.610 52.636 52.037 -0.018 0.000 0.757 82 A CB -0.035 18.959 19.000 -0.011 0.000 0.991 82 A HN 1.153 nan 8.150 nan 0.000 0.503 83 G N 1.279 110.064 108.800 -0.025 0.000 2.175 83 G HA2 -0.144 3.821 3.960 0.008 0.000 0.244 83 G HA3 -0.144 3.821 3.960 0.008 0.000 0.244 83 G C 0.514 175.457 174.900 0.071 0.000 0.982 83 G CA 0.780 45.915 45.100 0.057 0.000 0.641 83 G HN 2.136 nan 8.290 nan 0.000 0.527 84 S N -0.809 114.885 115.700 -0.010 0.000 2.672 84 S HA 0.789 5.264 4.470 0.008 0.000 0.276 84 S C -0.050 174.508 174.600 -0.071 0.000 1.207 84 S CA -0.182 58.009 58.200 -0.015 0.000 1.002 84 S CB 2.621 65.811 63.200 -0.017 0.000 0.998 84 S HN 1.118 nan 8.310 nan 0.000 0.542 85 V N 1.604 121.485 119.914 -0.055 0.000 2.448 85 V HA 0.699 4.824 4.120 0.008 0.000 0.295 85 V C -0.335 175.712 176.094 -0.078 0.000 1.025 85 V CA -0.789 61.459 62.300 -0.086 0.000 0.859 85 V CB 1.221 33.007 31.823 -0.062 0.000 0.988 85 V HN 0.813 nan 8.190 nan 0.000 0.431 86 V N 5.510 125.366 119.914 -0.097 0.000 2.656 86 V HA 0.579 4.703 4.120 0.008 0.000 0.307 86 V C -0.020 176.004 176.094 -0.116 0.000 1.051 86 V CA -0.853 61.394 62.300 -0.089 0.000 0.893 86 V CB 1.915 33.692 31.823 -0.076 0.000 0.999 86 V HN 0.963 nan 8.190 nan 0.000 0.426 87 R N 4.564 124.996 120.500 -0.113 0.000 2.267 87 R HA 0.697 5.042 4.340 0.008 0.000 0.319 87 R C -0.305 175.886 176.300 -0.182 0.000 1.067 87 R CA 0.540 56.555 56.100 -0.143 0.000 0.936 87 R CB 0.807 31.034 30.300 -0.122 0.000 1.006 87 R HN 0.952 nan 8.270 nan 0.000 0.452 88 A N 4.561 127.139 122.820 -0.405 0.000 2.532 88 A HA 0.690 5.014 4.320 0.008 0.000 0.290 88 A C -1.142 175.868 177.584 -0.956 0.000 1.143 88 A CA -1.026 50.665 52.037 -0.577 0.000 0.728 88 A CB 1.420 20.087 19.000 -0.554 0.000 1.317 88 A HN 0.891 nan 8.150 nan 0.000 0.414 89 R N -0.208 119.937 120.500 -0.591 0.000 2.888 89 R HA 0.864 5.209 4.340 0.008 0.000 0.264 89 R C -0.527 175.846 176.300 0.122 0.000 1.045 89 R CA -0.380 55.573 56.100 -0.245 0.000 0.962 89 R CB 1.828 32.086 30.300 -0.070 0.000 1.210 89 R HN 1.076 nan 8.270 nan 0.000 0.479 90 A N 1.326 124.388 122.820 0.403 0.000 2.312 90 A HA 0.533 4.857 4.320 0.008 0.000 0.328 90 A C 0.326 177.957 177.584 0.078 0.000 1.158 90 A CA -0.942 51.274 52.037 0.299 0.000 0.821 90 A CB 0.915 20.022 19.000 0.178 0.000 1.170 90 A HN 0.783 nan 8.150 nan 0.000 0.490 91 L N 1.025 122.270 121.223 0.037 0.000 2.685 91 L HA 0.435 4.780 4.340 0.008 0.000 0.235 91 L C 1.115 177.965 176.870 -0.033 0.000 1.070 91 L CA 0.780 55.613 54.840 -0.011 0.000 0.888 91 L CB 0.478 42.532 42.059 -0.009 0.000 1.203 91 L HN 1.003 nan 8.230 nan 0.000 0.499 92 G N -0.184 108.607 108.800 -0.015 0.000 2.351 92 G HA2 0.239 4.204 3.960 0.008 0.000 0.279 92 G HA3 0.239 4.204 3.960 0.008 0.000 0.279 92 G C -1.617 173.322 174.900 0.064 0.000 1.297 92 G CA -0.689 44.420 45.100 0.014 0.000 0.886 92 G HN -0.207 nan 8.290 nan 0.000 0.493 93 M N -0.052 119.623 119.600 0.125 0.000 2.501 93 M HA 0.593 5.077 4.480 0.008 0.000 0.293 93 M C -1.497 174.907 176.300 0.173 0.000 1.192 93 M CA -0.647 54.718 55.300 0.108 0.000 0.886 93 M CB 1.877 34.493 32.600 0.026 0.000 1.710 93 M HN 0.650 nan 8.290 nan 0.000 0.457 94 L N 3.206 124.445 121.223 0.026 0.000 2.305 94 L HA 0.512 4.856 4.340 0.008 0.000 0.284 94 L C -0.901 175.789 176.870 -0.300 0.000 1.013 94 L CA 0.004 54.675 54.840 -0.281 0.000 0.819 94 L CB 0.863 42.651 42.059 -0.451 0.000 1.227 94 L HN 0.566 nan 8.230 nan 0.000 0.417 95 K N 6.599 126.801 120.400 -0.329 0.000 2.235 95 K HA 0.670 4.995 4.320 0.008 0.000 0.266 95 K C -1.082 175.362 176.600 -0.260 0.000 0.980 95 K CA -0.440 55.706 56.287 -0.236 0.000 0.849 95 K CB 1.839 34.248 32.500 -0.151 0.000 1.098 95 K HN 0.581 nan 8.250 nan 0.000 0.445 96 M N 1.032 120.503 119.600 -0.215 0.000 2.591 96 M HA 0.334 4.819 4.480 0.008 0.000 0.306 96 M C -0.633 175.618 176.300 -0.081 0.000 1.190 96 M CA -0.759 54.440 55.300 -0.168 0.000 0.889 96 M CB 2.627 35.085 32.600 -0.236 0.000 1.728 96 M HN 0.440 nan 8.290 nan 0.000 0.458 97 T N 0.339 114.898 114.554 0.008 0.000 2.895 97 T HA 0.491 4.845 4.350 0.008 0.000 0.283 97 T C -1.067 173.681 174.700 0.079 0.000 1.014 97 T CA -0.561 61.590 62.100 0.085 0.000 1.037 97 T CB 1.388 70.387 68.868 0.219 0.000 1.006 97 T HN 0.492 nan 8.240 nan 0.000 0.468 98 D N 0.296 120.595 120.400 -0.169 0.000 2.450 98 D HA 0.227 4.871 4.640 0.008 0.000 0.238 98 D C 1.050 176.663 176.300 -1.144 0.000 1.020 98 D CA -0.695 52.964 54.000 -0.569 0.000 1.010 98 D CB 1.502 42.104 40.800 -0.329 0.000 1.342 98 D HN 0.567 nan 8.370 nan 0.000 0.530 99 E N -0.291 119.001 120.200 -1.513 0.000 2.418 99 E HA -0.091 4.263 4.350 0.008 0.000 0.197 99 E C 0.601 176.928 176.600 -0.456 0.000 1.026 99 E CA 0.688 56.272 56.400 -1.360 0.000 0.862 99 E CB -0.033 28.965 29.700 -1.170 0.000 0.799 99 E HN 0.234 nan 8.360 nan 0.000 0.518 100 S N -1.285 114.187 115.700 -0.380 0.000 2.666 100 S HA 0.533 5.007 4.470 0.008 0.000 0.239 100 S C 0.795 175.320 174.600 -0.125 0.000 1.031 100 S CA 0.080 58.170 58.200 -0.183 0.000 1.015 100 S CB 1.060 64.166 63.200 -0.156 0.000 0.981 100 S HN 0.556 nan 8.310 nan 0.000 0.547 101 G N 1.124 109.839 108.800 -0.142 0.000 2.292 101 G HA2 0.259 4.224 3.960 0.008 0.000 0.194 101 G HA3 0.259 4.224 3.960 0.008 0.000 0.194 101 G C -0.798 174.059 174.900 -0.073 0.000 1.329 101 G CA -0.166 44.891 45.100 -0.073 0.000 1.100 101 G HN 1.254 nan 8.290 nan 0.000 0.470 102 V N -1.587 118.293 119.914 -0.056 0.000 2.975 102 V HA 0.904 5.029 4.120 0.008 0.000 0.318 102 V C -0.963 175.085 176.094 -0.076 0.000 1.077 102 V CA -0.010 62.254 62.300 -0.060 0.000 1.000 102 V CB 1.929 33.725 31.823 -0.045 0.000 1.066 102 V HN 1.248 nan 8.190 nan 0.000 0.452 103 D N 1.123 121.467 120.400 -0.093 0.000 2.861 103 D HA 0.661 5.306 4.640 0.008 0.000 0.216 103 D C -0.888 175.332 176.300 -0.133 0.000 1.323 103 D CA 0.281 54.218 54.000 -0.105 0.000 0.917 103 D CB 1.738 42.464 40.800 -0.123 0.000 1.582 103 D HN 1.202 nan 8.370 nan 0.000 0.576 104 A N 3.766 126.524 122.820 -0.103 0.000 2.331 104 A HA 0.726 5.051 4.320 0.008 0.000 0.320 104 A C -0.523 177.009 177.584 -0.086 0.000 1.138 104 A CA -0.780 51.192 52.037 -0.109 0.000 0.790 104 A CB 1.103 20.059 19.000 -0.073 0.000 1.206 104 A HN 0.317 nan 8.150 nan 0.000 0.470 105 K N 2.500 122.836 120.400 -0.105 0.000 2.206 105 K HA 0.363 4.688 4.320 0.008 0.000 0.264 105 K C -0.750 175.854 176.600 0.006 0.000 0.967 105 K CA -0.477 55.791 56.287 -0.031 0.000 0.844 105 K CB 2.244 34.723 32.500 -0.035 0.000 1.099 105 K HN 0.735 nan 8.250 nan 0.000 0.441 106 L N 2.815 124.051 121.223 0.020 0.000 2.416 106 L HA 0.135 4.479 4.340 0.008 0.000 0.272 106 L C -0.634 176.291 176.870 0.092 0.000 1.161 106 L CA -0.394 54.461 54.840 0.025 0.000 0.845 106 L CB 0.769 42.808 42.059 -0.033 0.000 1.119 106 L HN 0.233 nan 8.230 nan 0.000 0.464 107 V N 4.672 124.654 119.914 0.112 0.000 2.409 107 V HA 0.727 4.851 4.120 0.008 0.000 0.291 107 V C 0.083 176.259 176.094 0.137 0.000 1.020 107 V CA -0.488 61.898 62.300 0.144 0.000 0.848 107 V CB 1.173 33.100 31.823 0.173 0.000 0.990 107 V HN 0.892 nan 8.190 nan 0.000 0.430 108 A N 4.322 127.230 122.820 0.146 0.000 2.469 108 A HA 1.005 5.330 4.320 0.008 0.000 0.299 108 A C -0.667 176.955 177.584 0.062 0.000 1.098 108 A CA -0.565 51.565 52.037 0.156 0.000 0.737 108 A CB 2.293 21.458 19.000 0.275 0.000 1.312 108 A HN 1.467 nan 8.150 nan 0.000 0.414 109 V N -1.962 117.960 119.914 0.014 0.000 3.074 109 V HA 0.883 5.007 4.120 0.008 0.000 0.314 109 V C -2.952 173.102 176.094 -0.067 0.000 1.117 109 V CA -2.639 59.649 62.300 -0.021 0.000 1.014 109 V CB 1.734 33.542 31.823 -0.024 0.000 1.057 109 V HN 0.729 nan 8.190 nan 0.000 0.438 110 P HA 0.122 nan 4.420 nan 0.000 0.274 110 P C -0.234 177.041 177.300 -0.042 0.000 1.246 110 P CA -0.013 63.051 63.100 -0.059 0.000 0.795 110 P CB 0.184 31.872 31.700 -0.020 0.000 1.006 111 H N 1.766 120.757 119.070 -0.131 0.000 3.115 111 H HA -0.097 4.463 4.556 0.007 0.000 0.324 111 H C 0.640 175.932 175.328 -0.061 0.000 1.007 111 H CA 0.897 56.885 56.048 -0.101 0.000 1.385 111 H CB 0.182 29.883 29.762 -0.101 0.000 1.351 111 H HN 0.311 nan 8.280 nan 0.000 0.592 112 D N 4.089 124.314 120.400 -0.291 0.000 2.280 112 D HA -0.147 4.498 4.640 0.008 0.000 0.206 112 D C 1.412 177.772 176.300 0.100 0.000 0.988 112 D CA 1.207 55.146 54.000 -0.102 0.000 0.886 112 D CB 0.345 41.026 40.800 -0.198 0.000 0.914 112 D HN 0.467 nan 8.370 nan 0.000 0.473 113 K N -0.236 120.400 120.400 0.394 0.000 2.361 113 K HA 0.133 4.458 4.320 0.008 0.000 0.194 113 K C 1.783 178.448 176.600 0.108 0.000 1.032 113 K CA 0.072 56.487 56.287 0.214 0.000 1.048 113 K CB 0.839 33.451 32.500 0.186 0.000 0.842 113 K HN 0.117 nan 8.250 nan 0.000 0.526 114 V N -0.290 119.702 119.914 0.130 0.000 2.685 114 V HA 0.014 4.139 4.120 0.008 0.000 0.244 114 V C 1.071 177.192 176.094 0.044 0.000 1.054 114 V CA 0.515 62.842 62.300 0.044 0.000 1.076 114 V CB 0.452 32.287 31.823 0.021 0.000 0.725 114 V HN 0.258 nan 8.190 nan 0.000 0.467 115 C N 1.739 121.072 119.300 0.054 0.000 3.078 115 C HA 0.503 4.967 4.460 0.008 0.000 0.320 115 C C -1.944 173.063 174.990 0.028 0.000 1.039 115 C CA -1.109 57.932 59.018 0.039 0.000 1.386 115 C CB 0.662 28.422 27.740 0.032 0.000 1.836 115 C HN 0.293 nan 8.230 nan 0.000 0.514 116 P HA -0.080 nan 4.420 nan 0.000 0.226 116 P C 1.423 178.731 177.300 0.012 0.000 1.153 116 P CA 1.272 64.383 63.100 0.018 0.000 0.777 116 P CB -0.068 31.645 31.700 0.022 0.000 0.794 117 M N -3.116 116.496 119.600 0.020 0.000 2.428 117 M HA 0.199 4.684 4.480 0.008 0.000 0.239 117 M C 0.783 177.087 176.300 0.007 0.000 1.121 117 M CA 1.082 56.393 55.300 0.019 0.000 1.019 117 M CB -0.984 31.637 32.600 0.036 0.000 1.485 117 M HN -0.113 nan 8.290 nan 0.000 0.484 118 T N -2.696 111.858 114.554 0.000 0.000 3.040 118 T HA 0.447 4.802 4.350 0.008 0.000 0.250 118 T C 1.847 176.532 174.700 -0.025 0.000 1.058 118 T CA 0.458 62.550 62.100 -0.013 0.000 0.988 118 T CB 0.035 68.894 68.868 -0.014 0.000 0.993 118 T HN 0.334 nan 8.240 nan 0.000 0.519 119 A N 3.754 126.558 122.820 -0.026 0.000 1.986 119 A HA -0.190 4.134 4.320 0.008 0.000 0.220 119 A C 2.294 179.858 177.584 -0.034 0.000 1.171 119 A CA 1.709 53.723 52.037 -0.038 0.000 0.640 119 A CB -0.774 18.206 19.000 -0.033 0.000 0.811 119 A HN 0.730 nan 8.150 nan 0.000 0.451 120 N N 0.065 118.751 118.700 -0.025 0.000 2.521 120 N HA 0.015 4.759 4.740 0.008 0.000 0.188 120 N C 0.009 175.501 175.510 -0.029 0.000 1.146 120 N CA 0.194 53.230 53.050 -0.023 0.000 0.893 120 N CB -0.321 38.156 38.487 -0.016 0.000 0.975 120 N HN 0.450 nan 8.380 nan 0.000 0.451 121 L N 1.001 122.204 121.223 -0.033 0.000 2.259 121 L HA 0.304 4.649 4.340 0.008 0.000 0.288 121 L C 1.024 177.870 176.870 -0.039 0.000 1.051 121 L CA -0.348 54.467 54.840 -0.041 0.000 0.824 121 L CB 1.215 43.247 42.059 -0.045 0.000 1.206 121 L HN -0.123 nan 8.230 nan 0.000 0.429 122 K N 0.694 121.070 120.400 -0.039 0.000 2.365 122 K HA 0.147 4.472 4.320 0.008 0.000 0.195 122 K C 0.494 177.075 176.600 -0.032 0.000 1.079 122 K CA 0.174 56.444 56.287 -0.029 0.000 0.979 122 K CB 0.776 33.261 32.500 -0.024 0.000 0.929 122 K HN 0.682 nan 8.250 nan 0.000 0.523 123 S N -1.118 114.552 115.700 -0.049 0.000 2.688 123 S HA 0.224 4.698 4.470 0.008 0.000 0.275 123 S C 0.381 174.920 174.600 -0.102 0.000 1.175 123 S CA -0.832 57.331 58.200 -0.062 0.000 0.818 123 S CB 0.699 63.867 63.200 -0.054 0.000 1.157 123 S HN -0.045 nan 8.310 nan 0.000 0.482 124 I N 1.099 121.594 120.570 -0.126 0.000 2.756 124 I HA 0.036 4.211 4.170 0.008 0.000 0.262 124 I C 0.948 176.882 176.117 -0.305 0.000 1.225 124 I CA 1.379 62.535 61.300 -0.239 0.000 1.472 124 I CB -0.739 37.112 38.000 -0.247 0.000 1.094 124 I HN 0.648 nan 8.210 nan 0.000 0.454 125 D N 0.350 120.634 120.400 -0.194 0.000 2.347 125 D HA -0.061 4.584 4.640 0.008 0.000 0.213 125 D C 1.249 177.466 176.300 -0.138 0.000 0.985 125 D CA 0.617 54.516 54.000 -0.168 0.000 0.879 125 D CB -0.023 40.716 40.800 -0.101 0.000 0.919 125 D HN 0.410 nan 8.370 nan 0.000 0.526 126 D N -0.007 120.317 120.400 -0.126 0.000 2.354 126 D HA 0.007 4.652 4.640 0.008 0.000 0.209 126 D C 0.502 176.739 176.300 -0.105 0.000 1.015 126 D CA 0.101 54.046 54.000 -0.092 0.000 0.867 126 D CB 0.968 41.727 40.800 -0.069 0.000 0.933 126 D HN 0.002 nan 8.370 nan 0.000 0.520 127 V N 3.215 123.031 119.914 -0.164 0.000 2.521 127 V HA 0.091 4.216 4.120 0.008 0.000 0.286 127 V C -1.971 174.015 176.094 -0.179 0.000 1.034 127 V CA -1.271 60.916 62.300 -0.188 0.000 1.045 127 V CB 0.928 32.583 31.823 -0.279 0.000 0.974 127 V HN -0.100 nan 8.190 nan 0.000 0.480 128 P HA 0.010 nan 4.420 nan 0.000 0.265 128 P C 0.550 177.771 177.300 -0.133 0.000 1.187 128 P CA 0.327 63.398 63.100 -0.048 0.000 0.766 128 P CB 0.669 32.440 31.700 0.119 0.000 0.820 129 A N 3.668 126.475 122.820 -0.021 0.000 1.972 129 A HA -0.222 4.103 4.320 0.008 0.000 0.219 129 A C 1.947 179.544 177.584 0.022 0.000 1.169 129 A CA 1.768 53.798 52.037 -0.012 0.000 0.635 129 A CB -1.683 17.339 19.000 0.037 0.000 0.810 129 A HN 0.756 nan 8.150 nan 0.000 0.446 130 Y N -1.102 119.207 120.300 0.015 0.000 2.200 130 Y HA -0.051 4.504 4.550 0.009 0.000 0.290 130 Y C 1.815 177.747 175.900 0.053 0.000 1.137 130 Y CA 1.217 59.337 58.100 0.033 0.000 1.163 130 Y CB -0.755 37.715 38.460 0.017 0.000 0.988 130 Y HN 0.135 nan 8.280 nan 0.000 0.518 131 L N 1.224 121.660 121.223 -1.311 0.000 2.046 131 L HA -0.099 4.246 4.340 0.008 0.000 0.208 131 L C 2.219 178.909 176.870 -0.300 0.000 1.077 131 L CA 1.664 55.898 54.840 -1.009 0.000 0.747 131 L CB -0.860 40.627 42.059 -0.954 0.000 0.896 131 L HN 0.239 nan 8.230 nan 0.000 0.432 132 K N -0.670 119.605 120.400 -0.208 0.000 2.026 132 K HA -0.228 4.096 4.320 0.008 0.000 0.208 132 K C 1.875 178.628 176.600 0.255 0.000 1.048 132 K CA 1.769 58.072 56.287 0.027 0.000 0.929 132 K CB -0.308 32.109 32.500 -0.140 0.000 0.713 132 K HN 0.383 nan 8.250 nan 0.000 0.439 133 D N 0.414 120.912 120.400 0.163 0.000 2.178 133 D HA -0.183 4.462 4.640 0.008 0.000 0.201 133 D C 2.010 178.449 176.300 0.232 0.000 0.980 133 D CA 1.137 55.260 54.000 0.205 0.000 0.842 133 D CB 0.201 41.092 40.800 0.150 0.000 0.948 133 D HN 0.057 nan 8.370 nan 0.000 0.472 134 Q N -0.229 119.680 119.800 0.182 0.000 2.083 134 Q HA 0.018 4.363 4.340 0.008 0.000 0.198 134 Q C 2.114 178.257 176.000 0.239 0.000 0.969 134 Q CA 1.122 57.047 55.803 0.202 0.000 0.838 134 Q CB -0.109 28.698 28.738 0.116 0.000 0.900 134 Q HN 0.414 nan 8.270 nan 0.000 0.436 135 I N 0.905 121.615 120.570 0.234 0.000 2.226 135 I HA -0.314 3.860 4.170 0.008 0.000 0.245 135 I C 2.233 178.614 176.117 0.439 0.000 1.100 135 I CA 1.635 63.123 61.300 0.313 0.000 1.374 135 I CB -0.421 37.806 38.000 0.379 0.000 1.057 135 I HN 0.287 nan 8.210 nan 0.000 0.413 136 K N 0.147 120.774 120.400 0.378 0.000 2.116 136 K HA -0.231 4.094 4.320 0.008 0.000 0.203 136 K C 2.155 178.938 176.600 0.304 0.000 1.052 136 K CA 1.547 58.015 56.287 0.301 0.000 0.952 136 K CB -0.635 31.957 32.500 0.153 0.000 0.729 136 K HN 0.263 nan 8.250 nan 0.000 0.446 137 H N 0.668 119.860 119.070 0.205 0.000 2.421 137 H HA -0.127 4.433 4.556 0.007 0.000 0.298 137 H C 1.719 177.135 175.328 0.145 0.000 1.087 137 H CA 1.593 57.733 56.048 0.153 0.000 1.330 137 H CB -0.341 29.499 29.762 0.129 0.000 1.388 137 H HN 0.318 nan 8.280 nan 0.000 0.526 138 F N -0.272 119.601 119.950 -0.129 0.000 2.126 138 F HA -0.161 4.372 4.527 0.009 0.000 0.299 138 F C 1.575 177.194 175.800 -0.301 0.000 1.096 138 F CA 1.372 59.190 58.000 -0.304 0.000 1.255 138 F CB -0.596 38.204 39.000 -0.335 0.000 0.997 138 F HN 0.151 nan 8.300 nan 0.000 0.479 139 F N 0.823 120.715 119.950 -0.095 0.000 2.293 139 F HA -0.045 4.487 4.527 0.008 0.000 0.297 139 F C 2.351 178.069 175.800 -0.136 0.000 1.089 139 F CA 1.365 59.270 58.000 -0.159 0.000 1.377 139 F CB -0.673 38.288 39.000 -0.065 0.000 1.051 139 F HN 0.006 nan 8.300 nan 0.000 0.511 140 E N -0.207 120.031 120.200 0.064 0.000 2.208 140 E HA -0.213 4.142 4.350 0.008 0.000 0.193 140 E C 1.723 178.296 176.600 -0.045 0.000 0.988 140 E CA 1.160 57.591 56.400 0.051 0.000 0.828 140 E CB -0.129 29.640 29.700 0.115 0.000 0.763 140 E HN 0.498 nan 8.360 nan 0.000 0.478 141 Q N -1.133 118.518 119.800 -0.248 0.000 2.282 141 Q HA -0.021 4.324 4.340 0.008 0.000 0.206 141 Q C 1.415 177.245 176.000 -0.284 0.000 0.878 141 Q CA 0.150 55.792 55.803 -0.268 0.000 0.944 141 Q CB -0.413 28.066 28.738 -0.431 0.000 1.100 141 Q HN 0.232 nan 8.270 nan 0.000 0.509 142 Y N 1.889 121.909 120.300 -0.466 0.000 2.109 142 Y HA -0.001 4.553 4.550 0.007 0.000 0.285 142 Y C 1.453 177.172 175.900 -0.301 0.000 1.131 142 Y CA 1.764 59.531 58.100 -0.556 0.000 1.121 142 Y CB 0.283 38.382 38.460 -0.601 0.000 0.987 142 Y HN 0.002 nan 8.280 nan 0.000 0.495 143 K N 0.392 120.745 120.400 -0.079 0.000 2.426 143 K HA 0.259 4.584 4.320 0.008 0.000 0.193 143 K C 0.504 177.051 176.600 -0.089 0.000 1.028 143 K CA 0.309 56.540 56.287 -0.095 0.000 1.047 143 K CB -0.008 32.517 32.500 0.042 0.000 0.821 143 K HN 0.249 nan 8.250 nan 0.000 0.513 144 A N 1.115 123.887 122.820 -0.080 0.000 2.583 144 A HA 0.254 4.579 4.320 0.008 0.000 0.249 144 A C 1.076 178.611 177.584 -0.082 0.000 1.035 144 A CA 1.215 53.220 52.037 -0.054 0.000 0.777 144 A CB -0.807 18.154 19.000 -0.066 0.000 0.942 144 A HN 0.671 nan 8.150 nan 0.000 0.516 145 L N 1.703 122.900 121.223 -0.043 0.000 3.016 145 L HA -0.080 4.265 4.340 0.008 0.000 0.451 145 L C 0.138 176.981 176.870 -0.045 0.000 0.759 145 L CA 1.427 56.239 54.840 -0.047 0.000 2.420 145 L CB -2.785 39.232 42.059 -0.070 0.000 1.202 145 L HN 0.896 nan 8.230 nan 0.000 0.573 146 E N 0.854 121.030 120.200 -0.039 0.000 2.151 146 E HA 0.478 4.833 4.350 0.008 0.000 0.275 146 E C -0.132 176.469 176.600 0.001 0.000 0.936 146 E CA -0.784 55.598 56.400 -0.030 0.000 0.777 146 E CB 1.829 31.501 29.700 -0.047 0.000 1.108 146 E HN 0.457 nan 8.360 nan 0.000 0.401 147 K N 1.302 121.703 120.400 0.003 0.000 2.416 147 K HA 0.066 4.391 4.320 0.008 0.000 0.283 147 K C 0.769 177.387 176.600 0.030 0.000 1.037 147 K CA 0.957 57.256 56.287 0.021 0.000 0.995 147 K CB 0.247 32.755 32.500 0.012 0.000 0.938 147 K HN 0.825 nan 8.250 nan 0.000 0.475 148 G N 3.368 112.209 108.800 0.068 0.000 2.162 148 G HA2 -0.243 3.722 3.960 0.008 0.000 0.260 148 G HA3 -0.243 3.722 3.960 0.008 0.000 0.260 148 G C -0.269 174.668 174.900 0.061 0.000 0.976 148 G CA 0.180 45.336 45.100 0.092 0.000 0.655 148 G HN 0.557 nan 8.290 nan 0.000 0.533 149 K N 0.505 120.931 120.400 0.044 0.000 2.206 149 K HA 0.559 4.883 4.320 0.008 0.000 0.264 149 K C 0.186 176.835 176.600 0.082 0.000 0.967 149 K CA -0.361 55.897 56.287 -0.048 0.000 0.844 149 K CB 1.600 34.075 32.500 -0.043 0.000 1.099 149 K HN 0.579 nan 8.250 nan 0.000 0.441 150 W N 0.098 121.400 121.300 0.003 0.000 3.025 150 W HA 0.608 5.272 4.660 0.007 0.000 0.343 150 W C -1.617 174.907 176.519 0.009 0.000 1.246 150 W CA -0.996 56.351 57.345 0.003 0.000 1.178 150 W CB 0.494 29.952 29.460 -0.003 0.000 1.463 150 W HN 0.063 nan 8.180 nan 0.000 0.578 151 V N 1.770 121.954 119.914 0.451 0.000 2.711 151 V HA 0.333 4.457 4.120 0.008 0.000 0.304 151 V C -0.872 175.419 176.094 0.328 0.000 1.097 151 V CA -0.744 61.747 62.300 0.319 0.000 0.906 151 V CB 1.692 33.605 31.823 0.150 0.000 1.015 151 V HN 0.526 nan 8.190 nan 0.000 0.427 152 K N 3.889 124.481 120.400 0.319 0.000 2.507 152 K HA 0.625 4.949 4.320 0.008 0.000 0.253 152 K C -1.142 175.491 176.600 0.056 0.000 0.969 152 K CA -0.373 56.017 56.287 0.173 0.000 0.908 152 K CB 1.646 34.250 32.500 0.173 0.000 1.127 152 K HN 0.445 nan 8.250 nan 0.000 0.437 153 V N 5.195 125.106 119.914 -0.006 0.000 2.521 153 V HA 0.051 4.176 4.120 0.008 0.000 0.286 153 V C 0.862 176.889 176.094 -0.112 0.000 1.034 153 V CA 0.020 62.251 62.300 -0.116 0.000 1.045 153 V CB 1.105 32.834 31.823 -0.156 0.000 0.974 153 V HN 0.850 nan 8.190 nan 0.000 0.480 154 E N 3.070 123.182 120.200 -0.148 0.000 2.166 154 E HA 0.301 4.656 4.350 0.008 0.000 0.192 154 E C 0.966 177.486 176.600 -0.135 0.000 0.967 154 E CA 1.023 57.360 56.400 -0.104 0.000 0.840 154 E CB 0.725 30.376 29.700 -0.081 0.000 0.795 154 E HN 0.934 nan 8.360 nan 0.000 0.470 155 G N -0.136 108.506 108.800 -0.264 0.000 2.350 155 G HA2 0.154 4.118 3.960 0.008 0.000 0.276 155 G HA3 0.154 4.118 3.960 0.008 0.000 0.276 155 G C -1.904 172.717 174.900 -0.465 0.000 1.313 155 G CA -0.786 44.121 45.100 -0.321 0.000 0.903 155 G HN 0.027 nan 8.290 nan 0.000 0.490 156 W N 0.282 121.574 121.300 -0.013 0.000 2.627 156 W HA 0.728 5.393 4.660 0.009 0.000 0.339 156 W C -0.377 176.129 176.519 -0.022 0.000 1.058 156 W CA -0.420 56.913 57.345 -0.020 0.000 1.223 156 W CB 1.860 31.311 29.460 -0.015 0.000 1.389 156 W HN 0.506 nan 8.180 nan 0.000 0.541 157 D N -0.204 120.319 120.400 0.204 0.000 2.423 157 D HA 0.562 5.207 4.640 0.008 0.000 0.235 157 D C 0.180 176.534 176.300 0.091 0.000 1.011 157 D CA -0.445 53.620 54.000 0.108 0.000 0.963 157 D CB 2.219 43.047 40.800 0.047 0.000 1.349 157 D HN 0.480 nan 8.370 nan 0.000 0.508 158 G N 0.102 108.925 108.800 0.038 0.000 2.532 158 G HA2 0.288 4.253 3.960 0.008 0.000 0.291 158 G HA3 0.288 4.253 3.960 0.008 0.000 0.291 158 G C 1.423 176.292 174.900 -0.051 0.000 1.349 158 G CA -0.445 44.656 45.100 0.001 0.000 1.038 158 G HN 0.540 nan 8.290 nan 0.000 0.518 159 I N -0.063 120.454 120.570 -0.089 0.000 2.394 159 I HA -0.120 4.054 4.170 0.008 0.000 0.251 159 I C 1.851 177.805 176.117 -0.271 0.000 1.136 159 I CA 1.011 62.173 61.300 -0.229 0.000 1.425 159 I CB -0.146 37.733 38.000 -0.201 0.000 1.079 159 I HN 0.328 nan 8.210 nan 0.000 0.425 160 D N 1.272 121.623 120.400 -0.083 0.000 2.144 160 D HA -0.095 4.550 4.640 0.008 0.000 0.200 160 D C 2.256 178.553 176.300 -0.005 0.000 0.978 160 D CA 1.408 55.409 54.000 0.001 0.000 0.833 160 D CB 0.062 40.880 40.800 0.029 0.000 0.961 160 D HN 0.315 nan 8.370 nan 0.000 0.470 161 A N 0.951 123.753 122.820 -0.029 0.000 1.929 161 A HA 0.071 4.395 4.320 0.008 0.000 0.216 161 A C 2.293 179.853 177.584 -0.040 0.000 1.176 161 A CA 1.717 53.742 52.037 -0.020 0.000 0.628 161 A CB -0.518 18.475 19.000 -0.011 0.000 0.816 161 A HN 0.208 nan 8.150 nan 0.000 0.444 162 A N -0.350 122.414 122.820 -0.093 0.000 1.865 162 A HA -0.220 4.104 4.320 0.008 0.000 0.217 162 A C 1.935 179.467 177.584 -0.087 0.000 1.191 162 A CA 1.824 53.785 52.037 -0.128 0.000 0.623 162 A CB -1.089 17.785 19.000 -0.210 0.000 0.826 162 A HN 0.742 nan 8.150 nan 0.000 0.444 163 H N -1.092 117.956 119.070 -0.038 0.000 2.421 163 H HA -0.072 4.488 4.556 0.007 0.000 0.298 163 H C 2.201 177.500 175.328 -0.048 0.000 1.087 163 H CA 1.301 57.323 56.048 -0.044 0.000 1.330 163 H CB 0.102 29.862 29.762 -0.004 0.000 1.388 163 H HN 0.447 nan 8.280 nan 0.000 0.526 164 K N 0.963 121.412 120.400 0.081 0.000 2.057 164 K HA -0.203 4.121 4.320 0.008 0.000 0.207 164 K C 2.148 178.751 176.600 0.005 0.000 1.049 164 K CA 1.629 57.937 56.287 0.036 0.000 0.931 164 K CB 0.128 32.642 32.500 0.023 0.000 0.714 164 K HN 0.136 nan 8.250 nan 0.000 0.440 165 E N 1.103 121.293 120.200 -0.016 0.000 2.077 165 E HA -0.146 4.209 4.350 0.008 0.000 0.193 165 E C 1.837 178.405 176.600 -0.054 0.000 0.989 165 E CA 1.281 57.659 56.400 -0.036 0.000 0.800 165 E CB -0.170 29.500 29.700 -0.051 0.000 0.746 165 E HN 0.357 nan 8.360 nan 0.000 0.452 166 I N 0.037 120.556 120.570 -0.085 0.000 2.142 166 I HA -0.285 3.889 4.170 0.008 0.000 0.240 166 I C 2.281 178.363 176.117 -0.059 0.000 1.078 166 I CA 1.628 62.852 61.300 -0.127 0.000 1.343 166 I CB -0.514 37.370 38.000 -0.194 0.000 1.046 166 I HN 0.185 nan 8.210 nan 0.000 0.405 167 T N 0.222 114.761 114.554 -0.025 0.000 2.684 167 T HA -0.199 4.156 4.350 0.008 0.000 0.267 167 T C 1.479 176.181 174.700 0.004 0.000 1.036 167 T CA 1.782 63.879 62.100 -0.005 0.000 1.148 167 T CB -0.293 68.580 68.868 0.008 0.000 0.863 167 T HN 0.301 nan 8.240 nan 0.000 0.436 168 D N 0.503 120.906 120.400 0.004 0.000 2.178 168 D HA 0.017 4.661 4.640 0.008 0.000 0.202 168 D C 2.300 178.613 176.300 0.022 0.000 0.974 168 D CA 0.998 55.005 54.000 0.012 0.000 0.841 168 D CB -0.745 40.060 40.800 0.008 0.000 0.953 168 D HN 0.475 nan 8.370 nan 0.000 0.478 169 G N 0.478 109.284 108.800 0.011 0.000 2.408 169 G HA2 -0.169 3.796 3.960 0.008 0.000 0.217 169 G HA3 -0.169 3.796 3.960 0.008 0.000 0.217 169 G C 1.777 176.712 174.900 0.059 0.000 1.150 169 G CA 0.463 45.579 45.100 0.026 0.000 0.776 169 G HN 0.237 nan 8.290 nan 0.000 0.542 170 V N 1.132 121.067 119.914 0.036 0.000 2.548 170 V HA -0.004 4.121 4.120 0.008 0.000 0.249 170 V C 3.184 179.344 176.094 0.110 0.000 1.055 170 V CA 1.779 64.110 62.300 0.051 0.000 1.065 170 V CB -0.350 31.483 31.823 0.017 0.000 0.681 170 V HN 0.455 nan 8.190 nan 0.000 0.462 171 A N 0.325 123.193 122.820 0.079 0.000 1.898 171 A HA -0.141 4.183 4.320 0.008 0.000 0.214 171 A C 2.016 179.651 177.584 0.086 0.000 1.183 171 A CA 1.532 53.612 52.037 0.073 0.000 0.622 171 A CB -0.573 18.453 19.000 0.042 0.000 0.824 171 A HN 0.542 nan 8.150 nan 0.000 0.444 172 N N -0.877 117.876 118.700 0.088 0.000 2.289 172 N HA -0.125 4.620 4.740 0.008 0.000 0.184 172 N C 1.184 176.749 175.510 0.091 0.000 1.016 172 N CA 1.254 54.347 53.050 0.073 0.000 0.872 172 N CB -0.543 37.984 38.487 0.066 0.000 0.973 172 N HN 0.601 nan 8.380 nan 0.000 0.433 173 F N 1.316 121.271 119.950 0.008 0.000 2.615 173 F HA 0.115 4.647 4.527 0.008 0.000 0.297 173 F C 1.601 177.409 175.800 0.013 0.000 1.124 173 F CA 0.663 58.672 58.000 0.013 0.000 1.451 173 F CB 0.335 39.348 39.000 0.023 0.000 1.103 173 F HN -0.121 nan 8.300 nan 0.000 0.569 174 K N 0.414 120.874 120.400 0.099 0.000 2.356 174 K HA 0.051 4.375 4.320 0.008 0.000 0.195 174 K C 0.769 177.349 176.600 -0.033 0.000 1.037 174 K CA 0.107 56.425 56.287 0.052 0.000 1.014 174 K CB 0.301 32.863 32.500 0.104 0.000 0.815 174 K HN 0.212 nan 8.250 nan 0.000 0.507 175 K N 0.000 120.374 120.400 -0.044 0.000 2.780 175 K HA 0.000 4.325 4.320 0.008 0.000 0.191 175 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 175 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543