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 2fjt_1_B DATA FIRST_RESID 5 DATA SEQUENCE FVGKYEVELK FRVMDLTTLH EQLVAQKATA FTLNNHEKDI YLDANGQDLA DATA SEQUENCE DQQISMVLRE MNPSGIRLWI VKGPGAERXE ASNIEDVSKV QSMLATLGYH DATA SEQUENCE PAFTIEKQRS IYFVGKFHIT VDHLTGLGDF AEIAIMTDDA TELDKLKAEC DATA SEQUENCE RDFANTFGLQ VDQQEPRSYR QLLGF 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.718 175.800 -0.137 0.000 0.967 5 F CA 0.000 57.882 58.000 -0.198 0.000 1.383 5 F CB 0.000 nan 39.000 nan 0.000 1.145 6 V N 2.514 122.368 119.914 -0.100 0.000 5.374 6 V HA 0.552 5.001 4.120 0.548 0.000 0.241 6 V C -0.274 175.772 176.094 -0.080 0.000 1.001 6 V CA -0.413 61.830 62.300 -0.094 0.000 1.453 6 V CB 0.917 32.683 31.823 -0.095 0.000 0.352 6 V HN 2.856 nan 8.190 nan 0.000 0.442 7 G N 2.982 111.728 108.800 -0.091 0.000 2.046 7 G HA2 0.200 4.489 3.960 0.548 0.000 0.245 7 G HA3 0.200 4.489 3.960 0.548 0.000 0.245 7 G C -0.327 174.489 174.900 -0.141 0.000 1.723 7 G CA -0.234 44.817 45.100 -0.081 0.000 0.909 7 G HN 0.424 nan 8.290 nan 0.000 0.737 8 K N -0.053 120.198 120.400 -0.247 0.000 2.097 8 K HA 0.009 4.658 4.320 0.548 0.000 0.206 8 K C 0.215 176.522 176.600 -0.488 0.000 1.049 8 K CA 1.303 57.305 56.287 -0.475 0.000 0.933 8 K CB -0.067 31.930 32.500 -0.840 0.000 0.717 8 K HN 0.567 nan 8.250 nan 0.000 0.442 9 Y N 0.333 120.599 120.300 -0.056 0.000 2.528 9 Y HA 0.298 5.182 4.550 0.556 0.000 0.335 9 Y C -0.267 175.607 175.900 -0.044 0.000 1.093 9 Y CA -1.207 56.864 58.100 -0.047 0.000 1.134 9 Y CB 1.632 40.065 38.460 -0.045 0.000 1.253 9 Y HN 0.032 nan 8.280 nan 0.000 0.478 10 E N -0.726 119.557 120.200 0.138 0.000 2.401 10 E HA 0.600 5.279 4.350 0.548 0.000 0.280 10 E C -2.341 174.293 176.600 0.057 0.000 1.039 10 E CA -1.138 55.302 56.400 0.067 0.000 0.814 10 E CB 2.109 31.838 29.700 0.048 0.000 1.275 10 E HN 0.441 nan 8.360 nan 0.000 0.448 11 V N 0.666 120.605 119.914 0.042 0.000 2.604 11 V HA 0.620 5.068 4.120 0.548 0.000 0.305 11 V C -1.223 174.910 176.094 0.065 0.000 1.043 11 V CA -0.176 62.151 62.300 0.045 0.000 0.888 11 V CB 1.543 33.392 31.823 0.044 0.000 0.995 11 V HN 0.804 nan 8.190 nan 0.000 0.429 12 E N 5.307 125.540 120.200 0.054 0.000 2.314 12 E HA 0.561 5.240 4.350 0.548 0.000 0.272 12 E C -2.054 174.565 176.600 0.031 0.000 0.884 12 E CA -0.760 55.680 56.400 0.066 0.000 0.753 12 E CB 2.235 31.963 29.700 0.047 0.000 1.213 12 E HN 0.768 nan 8.360 nan 0.000 0.432 13 L N 3.552 124.815 121.223 0.066 0.000 2.362 13 L HA 0.526 5.195 4.340 0.548 0.000 0.275 13 L C -0.418 176.362 176.870 -0.149 0.000 0.998 13 L CA -0.770 54.019 54.840 -0.085 0.000 0.820 13 L CB 1.945 44.012 42.059 0.013 0.000 1.270 13 L HN 0.425 nan 8.230 nan 0.000 0.415 14 K N 2.652 122.834 120.400 -0.364 0.000 2.259 14 K HA 0.734 5.383 4.320 0.548 0.000 0.252 14 K C -1.699 174.687 176.600 -0.357 0.000 0.936 14 K CA -0.303 55.881 56.287 -0.173 0.000 0.810 14 K CB 1.366 33.791 32.500 -0.126 0.000 1.143 14 K HN 0.299 nan 8.250 nan 0.000 0.427 15 F N 1.753 121.824 119.950 0.202 0.000 2.569 15 F HA 0.443 5.298 4.527 0.548 0.000 0.312 15 F C -0.242 175.640 175.800 0.137 0.000 1.109 15 F CA -1.005 57.086 58.000 0.151 0.000 0.919 15 F CB 1.917 40.967 39.000 0.084 0.000 1.211 15 F HN 0.380 nan 8.300 nan 0.000 0.446 16 R N 1.080 121.677 120.500 0.161 0.000 2.491 16 R HA 0.493 5.162 4.340 0.548 0.000 0.283 16 R C -1.041 175.225 176.300 -0.057 0.000 1.072 16 R CA -0.256 55.728 56.100 -0.194 0.000 1.048 16 R CB 0.457 30.636 30.300 -0.201 0.000 0.983 16 R HN 0.389 nan 8.270 nan 0.000 0.450 17 V N 5.117 124.953 119.914 -0.130 0.000 2.350 17 V HA 0.150 4.599 4.120 0.548 0.000 0.276 17 V C 0.912 176.984 176.094 -0.037 0.000 1.028 17 V CA -0.247 62.037 62.300 -0.028 0.000 0.860 17 V CB 1.314 33.155 31.823 0.029 0.000 0.990 17 V HN 0.841 nan 8.190 nan 0.000 0.453 18 M N 1.939 121.530 119.600 -0.016 0.000 2.510 18 M HA 0.210 5.019 4.480 0.548 0.000 0.256 18 M C 0.088 176.391 176.300 0.006 0.000 1.132 18 M CA 0.803 56.097 55.300 -0.010 0.000 1.105 18 M CB 0.456 33.051 32.600 -0.008 0.000 1.375 18 M HN 0.642 nan 8.290 nan 0.000 0.477 19 D N -0.052 120.356 120.400 0.015 0.000 2.319 19 D HA 0.211 5.180 4.640 0.548 0.000 0.237 19 D C 0.097 176.424 176.300 0.046 0.000 1.353 19 D CA -0.139 53.875 54.000 0.023 0.000 0.992 19 D CB 0.795 41.600 40.800 0.008 0.000 1.368 19 D HN 0.054 nan 8.370 nan 0.000 0.564 20 L N 1.595 122.864 121.223 0.077 0.000 2.217 20 L HA -0.021 4.648 4.340 0.548 0.000 0.211 20 L C 2.155 179.150 176.870 0.207 0.000 1.107 20 L CA 0.994 55.929 54.840 0.158 0.000 0.783 20 L CB -0.234 41.939 42.059 0.190 0.000 0.919 20 L HN 0.361 nan 8.230 nan 0.000 0.442 21 T N -1.173 113.441 114.554 0.100 0.000 2.652 21 T HA -0.200 4.479 4.350 0.548 0.000 0.267 21 T C 1.901 176.633 174.700 0.055 0.000 1.039 21 T CA 2.080 64.219 62.100 0.066 0.000 1.153 21 T CB -0.456 68.424 68.868 0.020 0.000 0.863 21 T HN 0.323 nan 8.240 nan 0.000 0.428 22 T N 2.235 116.802 114.554 0.022 0.000 2.788 22 T HA -0.002 4.676 4.350 0.548 0.000 0.268 22 T C 1.919 176.598 174.700 -0.035 0.000 1.044 22 T CA 0.715 62.804 62.100 -0.019 0.000 1.139 22 T CB -0.492 68.355 68.868 -0.035 0.000 0.867 22 T HN 0.091 nan 8.240 nan 0.000 0.454 23 L N 0.750 121.976 121.223 0.004 0.000 1.989 23 L HA -0.130 4.539 4.340 0.548 0.000 0.211 23 L C 2.243 179.054 176.870 -0.098 0.000 1.071 23 L CA 1.967 56.796 54.840 -0.018 0.000 0.749 23 L CB -0.598 41.448 42.059 -0.022 0.000 0.890 23 L HN 0.303 nan 8.230 nan 0.000 0.431 24 H N -0.954 118.096 119.070 -0.034 0.000 2.457 24 H HA -0.097 4.788 4.556 0.548 0.000 0.294 24 H C 2.103 177.380 175.328 -0.085 0.000 1.064 24 H CA 1.435 57.443 56.048 -0.067 0.000 1.330 24 H CB 0.112 29.855 29.762 -0.031 0.000 1.395 24 H HN 0.492 nan 8.280 nan 0.000 0.541 25 E N 0.098 120.299 120.200 0.002 0.000 2.072 25 E HA -0.159 4.520 4.350 0.548 0.000 0.191 25 E C 2.066 178.569 176.600 -0.161 0.000 0.985 25 E CA 0.631 56.993 56.400 -0.064 0.000 0.801 25 E CB 0.145 29.807 29.700 -0.063 0.000 0.750 25 E HN 0.392 nan 8.360 nan 0.000 0.452 26 Q N 0.360 119.997 119.800 -0.272 0.000 2.084 26 Q HA -0.142 4.526 4.340 0.548 0.000 0.202 26 Q C 2.358 178.066 176.000 -0.487 0.000 0.978 26 Q CA 1.081 56.559 55.803 -0.541 0.000 0.844 26 Q CB -0.166 27.972 28.738 -1.000 0.000 0.898 26 Q HN 0.362 nan 8.270 nan 0.000 0.426 27 L N -0.375 120.696 121.223 -0.254 0.000 2.046 27 L HA -0.179 4.490 4.340 0.548 0.000 0.208 27 L C 2.459 179.295 176.870 -0.056 0.000 1.077 27 L CA 0.750 55.534 54.840 -0.093 0.000 0.747 27 L CB -0.570 41.332 42.059 -0.262 0.000 0.896 27 L HN 0.015 nan 8.230 nan 0.000 0.432 28 V N 0.055 119.936 119.914 -0.055 0.000 2.261 28 V HA -0.312 4.137 4.120 0.548 0.000 0.246 28 V C 2.758 178.833 176.094 -0.031 0.000 1.047 28 V CA 1.929 64.221 62.300 -0.013 0.000 1.015 28 V CB -0.987 30.833 31.823 -0.006 0.000 0.642 28 V HN 0.490 nan 8.190 nan 0.000 0.446 29 A N -0.831 121.937 122.820 -0.086 0.000 1.902 29 A HA -0.225 4.424 4.320 0.548 0.000 0.217 29 A C 2.093 179.629 177.584 -0.079 0.000 1.181 29 A CA 1.454 53.434 52.037 -0.095 0.000 0.623 29 A CB -0.435 18.476 19.000 -0.149 0.000 0.818 29 A HN 0.570 nan 8.150 nan 0.000 0.443 30 Q N -0.223 119.516 119.800 -0.103 0.000 2.515 30 Q HA -0.039 4.630 4.340 0.548 0.000 0.212 30 Q C -0.467 175.582 176.000 0.083 0.000 0.970 30 Q CA 0.625 56.420 55.803 -0.014 0.000 0.941 30 Q CB -0.164 28.586 28.738 0.021 0.000 0.998 30 Q HN 0.692 nan 8.270 nan 0.000 0.518 31 K N 0.024 120.462 120.400 0.063 0.000 3.278 31 K HA -0.186 4.463 4.320 0.548 0.000 0.270 31 K C -0.124 176.570 176.600 0.157 0.000 0.955 31 K CA 0.440 56.785 56.287 0.097 0.000 0.723 31 K CB -1.980 30.572 32.500 0.086 0.000 1.382 31 K HN 0.260 nan 8.250 nan 0.000 0.461 32 A N 1.510 124.441 122.820 0.185 0.000 2.445 32 A HA 0.275 4.924 4.320 0.548 0.000 0.242 32 A C 0.909 178.656 177.584 0.272 0.000 1.075 32 A CA 0.438 52.632 52.037 0.263 0.000 0.777 32 A CB 0.311 19.473 19.000 0.269 0.000 1.013 32 A HN 0.427 nan 8.150 nan 0.000 0.493 33 T N -0.161 114.573 114.554 0.299 0.000 2.837 33 T HA 0.634 5.313 4.350 0.548 0.000 0.285 33 T C -0.015 174.813 174.700 0.214 0.000 0.984 33 T CA -0.045 62.208 62.100 0.255 0.000 1.049 33 T CB 1.344 70.364 68.868 0.253 0.000 0.947 33 T HN 1.400 nan 8.240 nan 0.000 0.472 34 A N 3.666 126.581 122.820 0.158 0.000 2.347 34 A HA 0.517 5.166 4.320 0.548 0.000 0.287 34 A C 0.442 177.947 177.584 -0.132 0.000 1.199 34 A CA -0.862 51.130 52.037 -0.075 0.000 0.851 34 A CB -0.403 18.573 19.000 -0.039 0.000 1.118 34 A HN 0.994 nan 8.150 nan 0.000 0.525 35 F N 3.225 122.891 119.950 -0.473 0.000 2.104 35 F HA 0.099 4.951 4.527 0.543 0.000 0.288 35 F C 1.399 177.047 175.800 -0.253 0.000 1.107 35 F CA 1.856 59.624 58.000 -0.386 0.000 1.208 35 F CB 0.241 38.848 39.000 -0.655 0.000 1.033 35 F HN 0.556 nan 8.300 nan 0.000 0.478 36 T N -0.259 114.092 114.554 -0.338 0.000 2.900 36 T HA 0.583 5.262 4.350 0.548 0.000 0.295 36 T C -1.323 173.222 174.700 -0.259 0.000 1.044 36 T CA -0.815 61.093 62.100 -0.321 0.000 0.995 36 T CB 2.080 70.804 68.868 -0.240 0.000 1.072 36 T HN 0.022 nan 8.240 nan 0.000 0.473 37 L N 2.455 123.573 121.223 -0.174 0.000 2.362 37 L HA 0.522 5.190 4.340 0.548 0.000 0.275 37 L C 0.243 177.098 176.870 -0.024 0.000 0.998 37 L CA -0.278 54.500 54.840 -0.103 0.000 0.820 37 L CB 0.743 42.767 42.059 -0.059 0.000 1.270 37 L HN 0.980 nan 8.230 nan 0.000 0.415 38 N N 1.795 120.513 118.700 0.030 0.000 2.699 38 N HA -0.262 4.807 4.740 0.548 0.000 0.256 38 N C -0.288 175.253 175.510 0.052 0.000 0.993 38 N CA 0.480 53.566 53.050 0.060 0.000 0.759 38 N CB -0.979 37.540 38.487 0.054 0.000 0.906 38 N HN 0.625 nan 8.380 nan 0.000 0.541 39 N N 0.629 119.353 118.700 0.040 0.000 2.529 39 N HA -0.004 5.065 4.740 0.548 0.000 0.278 39 N C -0.363 175.204 175.510 0.096 0.000 1.146 39 N CA -0.256 52.822 53.050 0.047 0.000 0.980 39 N CB 0.553 39.046 38.487 0.010 0.000 1.124 39 N HN 0.316 nan 8.380 nan 0.000 0.458 40 H N 1.779 120.861 119.070 0.021 0.000 2.767 40 H HA 0.056 4.942 4.556 0.550 0.000 0.316 40 H C -0.730 174.613 175.328 0.025 0.000 1.059 40 H CA 0.342 56.407 56.048 0.029 0.000 1.461 40 H CB 0.785 30.562 29.762 0.025 0.000 1.475 40 H HN 0.586 nan 8.280 nan 0.000 0.531 41 E N 5.099 125.006 120.200 -0.488 0.000 2.234 41 E HA 0.221 4.900 4.350 0.548 0.000 0.266 41 E C -1.377 174.969 176.600 -0.422 0.000 0.877 41 E CA -0.938 55.265 56.400 -0.328 0.000 0.758 41 E CB 1.329 30.951 29.700 -0.129 0.000 1.170 41 E HN 0.550 nan 8.360 nan 0.000 0.415 42 K N 4.023 124.261 120.400 -0.269 0.000 2.394 42 K HA 0.267 4.916 4.320 0.548 0.000 0.260 42 K C -1.477 175.082 176.600 -0.068 0.000 0.967 42 K CA -0.694 55.502 56.287 -0.151 0.000 0.855 42 K CB 0.999 33.449 32.500 -0.084 0.000 1.101 42 K HN 0.394 nan 8.250 nan 0.000 0.433 43 D N 5.032 125.422 120.400 -0.016 0.000 2.427 43 D HA 0.258 5.226 4.640 0.548 0.000 0.226 43 D C -0.256 176.050 176.300 0.011 0.000 1.076 43 D CA -0.233 53.761 54.000 -0.010 0.000 0.849 43 D CB 0.899 41.751 40.800 0.086 0.000 1.052 43 D HN 0.446 nan 8.370 nan 0.000 0.515 44 I N 2.875 123.393 120.570 -0.087 0.000 2.337 44 I HA 0.109 4.608 4.170 0.548 0.000 0.291 44 I C -0.178 175.799 176.117 -0.235 0.000 1.046 44 I CA -0.504 60.731 61.300 -0.108 0.000 1.324 44 I CB 0.192 38.135 38.000 -0.095 0.000 1.409 44 I HN 0.156 nan 8.210 nan 0.000 0.494 45 Y N 6.781 126.804 120.300 -0.461 0.000 2.308 45 Y HA 0.573 5.460 4.550 0.562 0.000 0.329 45 Y C 0.052 175.675 175.900 -0.462 0.000 1.111 45 Y CA -0.283 57.454 58.100 -0.605 0.000 1.179 45 Y CB 1.104 38.732 38.460 -1.386 0.000 1.201 45 Y HN 0.348 nan 8.280 nan 0.000 0.483 46 L N 3.340 124.458 121.223 -0.176 0.000 2.370 46 L HA 0.586 5.254 4.340 0.548 0.000 0.266 46 L C -1.016 175.874 176.870 0.032 0.000 1.002 46 L CA -0.795 54.003 54.840 -0.069 0.000 0.818 46 L CB 2.328 44.340 42.059 -0.078 0.000 1.325 46 L HN 0.560 nan 8.230 nan 0.000 0.418 47 D N 0.659 121.139 120.400 0.134 0.000 2.648 47 D HA 0.593 5.562 4.640 0.548 0.000 0.244 47 D C -1.566 174.869 176.300 0.226 0.000 1.244 47 D CA -0.277 53.858 54.000 0.225 0.000 0.772 47 D CB 2.735 43.638 40.800 0.172 0.000 1.379 47 D HN 0.571 nan 8.370 nan 0.000 0.428 48 A N 1.824 124.760 122.820 0.193 0.000 2.304 48 A HA 0.576 5.225 4.320 0.548 0.000 0.323 48 A C 0.234 177.849 177.584 0.052 0.000 1.195 48 A CA -0.242 51.801 52.037 0.010 0.000 0.826 48 A CB 0.359 19.213 19.000 -0.243 0.000 1.184 48 A HN 0.594 nan 8.150 nan 0.000 0.496 49 N N 1.234 119.968 118.700 0.057 0.000 2.756 49 N HA -0.232 4.836 4.740 0.548 0.000 0.248 49 N C 1.086 176.634 175.510 0.064 0.000 1.062 49 N CA 2.039 55.118 53.050 0.048 0.000 0.696 49 N CB -1.197 37.305 38.487 0.024 0.000 0.946 49 N HN 2.026 nan 8.380 nan 0.000 0.548 50 G N 0.022 108.873 108.800 0.085 0.000 3.548 50 G HA2 -0.381 3.908 3.960 0.548 0.000 0.224 50 G HA3 -0.381 3.908 3.960 0.548 0.000 0.224 50 G C 0.301 175.275 174.900 0.124 0.000 1.351 50 G CA 0.853 46.013 45.100 0.099 0.000 0.905 50 G HN 0.491 nan 8.290 nan 0.000 0.561 51 Q N -0.248 119.619 119.800 0.110 0.000 1.950 51 Q HA 0.148 4.817 4.340 0.548 0.000 0.207 51 Q C 0.621 176.687 176.000 0.110 0.000 0.813 51 Q CA 0.307 56.181 55.803 0.120 0.000 0.989 51 Q CB 0.808 29.607 28.738 0.102 0.000 1.241 51 Q HN 0.471 nan 8.270 nan 0.000 0.418 52 D N 0.938 121.403 120.400 0.108 0.000 2.123 52 D HA -0.163 4.806 4.640 0.548 0.000 0.196 52 D C 1.709 178.080 176.300 0.119 0.000 0.992 52 D CA 1.384 55.445 54.000 0.102 0.000 0.833 52 D CB 0.235 41.093 40.800 0.095 0.000 0.954 52 D HN 0.285 nan 8.370 nan 0.000 0.455 53 L N 0.072 121.384 121.223 0.148 0.000 2.102 53 L HA 0.062 4.731 4.340 0.548 0.000 0.202 53 L C 2.527 179.466 176.870 0.115 0.000 1.076 53 L CA 0.731 55.648 54.840 0.129 0.000 0.761 53 L CB -0.559 41.577 42.059 0.129 0.000 0.921 53 L HN -0.045 nan 8.230 nan 0.000 0.444 54 A N 0.567 123.470 122.820 0.137 0.000 1.929 54 A HA -0.329 4.319 4.320 0.548 0.000 0.221 54 A C 1.872 179.516 177.584 0.099 0.000 1.211 54 A CA 2.523 54.642 52.037 0.137 0.000 0.657 54 A CB -0.830 18.266 19.000 0.160 0.000 0.827 54 A HN 0.414 nan 8.150 nan 0.000 0.462 55 D N -0.650 119.803 120.400 0.088 0.000 2.309 55 D HA -0.096 4.873 4.640 0.548 0.000 0.212 55 D C 1.648 177.982 176.300 0.057 0.000 0.968 55 D CA 1.292 55.332 54.000 0.066 0.000 0.882 55 D CB -0.218 40.619 40.800 0.061 0.000 0.918 55 D HN 0.769 nan 8.370 nan 0.000 0.503 56 Q N -0.367 119.470 119.800 0.062 0.000 2.219 56 Q HA 0.184 4.853 4.340 0.548 0.000 0.209 56 Q C -0.223 175.805 176.000 0.047 0.000 0.854 56 Q CA -0.139 55.694 55.803 0.050 0.000 0.960 56 Q CB 0.714 29.482 28.738 0.050 0.000 1.116 56 Q HN 0.109 nan 8.270 nan 0.000 0.500 57 Q N -0.095 119.739 119.800 0.056 0.000 2.481 57 Q HA -0.187 4.482 4.340 0.548 0.000 0.283 57 Q C -0.779 175.253 176.000 0.053 0.000 1.292 57 Q CA 0.628 56.464 55.803 0.055 0.000 0.819 57 Q CB -1.875 26.887 28.738 0.040 0.000 1.202 57 Q HN 0.462 nan 8.270 nan 0.000 0.446 58 I N 0.012 120.619 120.570 0.062 0.000 2.530 58 I HA 0.401 4.899 4.170 0.548 0.000 0.297 58 I C 0.236 176.401 176.117 0.080 0.000 1.011 58 I CA -0.482 60.846 61.300 0.047 0.000 1.107 58 I CB 2.190 40.207 38.000 0.027 0.000 1.285 58 I HN -0.091 nan 8.210 nan 0.000 0.436 59 S N 5.901 121.642 115.700 0.069 0.000 2.526 59 S HA 0.656 5.455 4.470 0.548 0.000 0.293 59 S C -0.774 173.804 174.600 -0.035 0.000 1.092 59 S CA -0.638 57.622 58.200 0.099 0.000 0.980 59 S CB 1.842 65.179 63.200 0.228 0.000 1.048 59 S HN 0.570 nan 8.310 nan 0.000 0.483 60 M N 3.799 123.345 119.600 -0.091 0.000 2.253 60 M HA 0.639 5.448 4.480 0.548 0.000 0.314 60 M C -1.968 174.166 176.300 -0.277 0.000 1.019 60 M CA -0.461 54.755 55.300 -0.140 0.000 0.932 60 M CB 0.964 33.498 32.600 -0.110 0.000 1.606 60 M HN 0.417 nan 8.290 nan 0.000 0.430 61 V N 6.016 125.761 119.914 -0.281 0.000 2.656 61 V HA 0.506 4.954 4.120 0.548 0.000 0.307 61 V C -0.677 175.327 176.094 -0.150 0.000 1.051 61 V CA -0.748 61.303 62.300 -0.416 0.000 0.893 61 V CB 1.991 33.469 31.823 -0.574 0.000 0.999 61 V HN 0.804 nan 8.190 nan 0.000 0.426 62 L N 4.781 125.909 121.223 -0.159 0.000 2.276 62 L HA 0.647 5.316 4.340 0.548 0.000 0.286 62 L C 0.008 176.826 176.870 -0.088 0.000 1.024 62 L CA -0.387 54.405 54.840 -0.079 0.000 0.826 62 L CB 1.342 43.342 42.059 -0.100 0.000 1.211 62 L HN 0.677 nan 8.230 nan 0.000 0.422 63 R N 3.043 123.510 120.500 -0.055 0.000 2.445 63 R HA 0.463 5.132 4.340 0.548 0.000 0.308 63 R C -0.892 175.390 176.300 -0.031 0.000 0.961 63 R CA -0.402 55.667 56.100 -0.052 0.000 0.862 63 R CB 1.616 31.887 30.300 -0.049 0.000 1.144 63 R HN 0.574 nan 8.270 nan 0.000 0.447 64 E N 4.703 124.880 120.200 -0.039 0.000 2.210 64 E HA 0.280 4.959 4.350 0.548 0.000 0.266 64 E C -1.073 175.505 176.600 -0.037 0.000 0.883 64 E CA -0.734 55.650 56.400 -0.025 0.000 0.761 64 E CB 1.427 31.119 29.700 -0.015 0.000 1.156 64 E HN 0.560 nan 8.360 nan 0.000 0.412 65 M N 3.880 123.470 119.600 -0.016 0.000 2.072 65 M HA 0.286 5.095 4.480 0.548 0.000 0.331 65 M C -0.599 175.701 176.300 0.000 0.000 1.004 65 M CA -0.432 54.858 55.300 -0.015 0.000 0.952 65 M CB 1.271 33.872 32.600 0.002 0.000 1.511 65 M HN 0.364 nan 8.290 nan 0.000 0.422 66 N N 5.188 123.902 118.700 0.023 0.000 2.372 66 N HA 0.443 5.512 4.740 0.548 0.000 0.291 66 N C -2.279 173.259 175.510 0.048 0.000 1.024 66 N CA -1.581 51.497 53.050 0.047 0.000 0.873 66 N CB 2.550 41.096 38.487 0.097 0.000 1.206 66 N HN 0.314 nan 8.380 nan 0.000 0.486 67 P HA 0.027 nan 4.420 nan 0.000 0.261 67 P C 1.142 178.427 177.300 -0.026 0.000 1.268 67 P CA 0.250 63.349 63.100 -0.001 0.000 0.833 67 P CB 0.212 31.908 31.700 -0.007 0.000 1.231 68 S N 0.391 116.063 115.700 -0.047 0.000 2.402 68 S HA -0.071 4.728 4.470 0.548 0.000 0.233 68 S C 1.898 176.470 174.600 -0.047 0.000 1.030 68 S CA 1.565 59.717 58.200 -0.079 0.000 1.003 68 S CB -1.930 61.196 63.200 -0.124 0.000 0.813 68 S HN 0.313 nan 8.310 nan 0.000 0.477 69 G N 0.802 109.590 108.800 -0.021 0.000 2.155 69 G HA2 -0.259 4.029 3.960 0.548 0.000 0.257 69 G HA3 -0.259 4.029 3.960 0.548 0.000 0.257 69 G C 0.052 174.952 174.900 0.001 0.000 0.983 69 G CA 0.282 45.378 45.100 -0.008 0.000 0.676 69 G HN 0.663 nan 8.290 nan 0.000 0.528 70 I N 0.115 120.689 120.570 0.006 0.000 2.618 70 I HA 0.363 4.862 4.170 0.548 0.000 0.284 70 I C 0.880 177.011 176.117 0.023 0.000 1.146 70 I CA 0.150 61.468 61.300 0.031 0.000 1.425 70 I CB 0.666 38.706 38.000 0.068 0.000 1.383 70 I HN 0.050 nan 8.210 nan 0.000 0.562 71 R N 6.465 126.981 120.500 0.027 0.000 2.502 71 R HA 0.698 5.366 4.340 0.548 0.000 0.300 71 R C -1.479 174.842 176.300 0.036 0.000 0.984 71 R CA -0.399 55.714 56.100 0.022 0.000 0.882 71 R CB 1.579 31.889 30.300 0.015 0.000 1.180 71 R HN 0.498 nan 8.270 nan 0.000 0.444 72 L N 1.849 123.093 121.223 0.035 0.000 2.401 72 L HA 0.600 5.269 4.340 0.548 0.000 0.266 72 L C -1.181 175.757 176.870 0.112 0.000 0.991 72 L CA -0.939 53.932 54.840 0.051 0.000 0.818 72 L CB 1.883 43.947 42.059 0.009 0.000 1.321 72 L HN 0.571 nan 8.230 nan 0.000 0.413 73 W N 5.183 126.426 121.300 -0.095 0.000 2.376 73 W HA 0.719 5.345 4.660 -0.057 0.000 0.312 73 W C -1.557 174.884 176.519 -0.130 0.000 1.060 73 W CA -1.223 56.050 57.345 -0.122 0.000 1.221 73 W CB 0.790 30.183 29.460 -0.111 0.000 1.281 73 W HN 0.218 nan 8.180 nan 0.000 0.456 74 I N 6.942 127.459 120.570 -0.088 0.000 2.498 74 I HA 0.312 4.811 4.170 0.548 0.000 0.290 74 I C -0.704 175.245 176.117 -0.280 0.000 1.032 74 I CA -1.271 59.879 61.300 -0.250 0.000 1.073 74 I CB 1.998 39.902 38.000 -0.160 0.000 1.251 74 I HN 0.001 nan 8.210 nan 0.000 0.426 75 V N 6.226 125.927 119.914 -0.355 0.000 2.357 75 V HA 0.343 4.792 4.120 0.548 0.000 0.284 75 V C -0.118 175.867 176.094 -0.182 0.000 1.018 75 V CA -0.749 61.400 62.300 -0.251 0.000 0.841 75 V CB 1.368 33.020 31.823 -0.286 0.000 0.991 75 V HN 0.613 nan 8.190 nan 0.000 0.437 76 K N 3.642 123.971 120.400 -0.117 0.000 2.213 76 K HA 0.739 5.387 4.320 0.548 0.000 0.270 76 K C 0.493 177.070 176.600 -0.039 0.000 1.002 76 K CA 0.336 56.582 56.287 -0.069 0.000 0.868 76 K CB 1.660 34.145 32.500 -0.025 0.000 1.093 76 K HN 1.063 nan 8.250 nan 0.000 0.454 77 G N 3.368 112.145 108.800 -0.038 0.000 2.566 77 G HA2 -0.149 4.139 3.960 0.548 0.000 0.599 77 G HA3 -0.149 4.139 3.960 0.548 0.000 0.599 77 G C -2.889 171.995 174.900 -0.026 0.000 1.292 77 G CA -1.397 43.694 45.100 -0.014 0.000 0.922 77 G HN 0.395 nan 8.290 nan 0.000 0.514 78 P HA 0.451 nan 4.420 nan 0.000 0.263 78 P C 0.909 178.222 177.300 0.022 0.000 1.195 78 P CA 2.121 65.230 63.100 0.015 0.000 0.762 78 P CB 0.604 32.316 31.700 0.020 0.000 0.799 79 G N 2.780 111.594 108.800 0.024 0.000 2.587 79 G HA2 -0.011 4.277 3.960 0.548 0.000 0.212 79 G HA3 -0.011 4.277 3.960 0.548 0.000 0.212 79 G C 0.681 175.594 174.900 0.022 0.000 1.327 79 G CA -0.144 44.970 45.100 0.024 0.000 0.898 79 G HN 0.525 nan 8.290 nan 0.000 0.551 80 A N -0.961 121.871 122.820 0.020 0.000 2.147 80 A HA 0.493 5.142 4.320 0.548 0.000 0.211 80 A C 1.559 179.157 177.584 0.023 0.000 1.160 80 A CA 1.830 53.875 52.037 0.013 0.000 0.781 80 A CB -0.011 18.990 19.000 0.002 0.000 0.842 80 A HN 0.662 nan 8.150 nan 0.000 0.475 81 E N -1.136 119.089 120.200 0.042 0.000 2.548 81 E HA 0.196 4.874 4.350 0.548 0.000 0.206 81 E C 0.281 176.949 176.600 0.113 0.000 1.005 81 E CA -0.271 56.172 56.400 0.073 0.000 0.951 81 E CB 0.514 30.257 29.700 0.072 0.000 1.035 81 E HN 0.347 nan 8.360 nan 0.000 0.470 85 A N 1.241 123.907 122.820 -0.256 0.000 2.498 85 A HA 0.845 5.494 4.320 0.548 0.000 0.298 85 A C -1.169 176.280 177.584 -0.224 0.000 1.075 85 A CA -0.625 51.260 52.037 -0.254 0.000 0.714 85 A CB 2.286 21.188 19.000 -0.164 0.000 1.299 85 A HN 0.273 nan 8.150 nan 0.000 0.407 86 S N 0.189 115.772 115.700 -0.196 0.000 2.521 86 S HA 0.475 5.274 4.470 0.548 0.000 0.295 86 S C -0.619 173.987 174.600 0.010 0.000 1.098 86 S CA -0.636 57.511 58.200 -0.089 0.000 0.999 86 S CB 0.506 63.658 63.200 -0.081 0.000 1.034 86 S HN 0.694 nan 8.310 nan 0.000 0.483 87 N N 3.155 121.864 118.700 0.014 0.000 2.468 87 N HA 0.323 5.391 4.740 0.548 0.000 0.265 87 N C -0.142 175.406 175.510 0.063 0.000 1.199 87 N CA 0.214 53.287 53.050 0.038 0.000 0.928 87 N CB 0.247 38.752 38.487 0.030 0.000 1.059 87 N HN 0.590 nan 8.380 nan 0.000 0.467 88 I N -1.790 118.821 120.570 0.069 0.000 2.693 88 I HA 0.424 4.923 4.170 0.548 0.000 0.303 88 I C 0.536 176.671 176.117 0.030 0.000 1.025 88 I CA -0.818 60.519 61.300 0.063 0.000 1.086 88 I CB 2.250 40.296 38.000 0.077 0.000 1.268 88 I HN 0.404 nan 8.210 nan 0.000 0.440 89 E N 0.809 121.019 120.200 0.017 0.000 2.158 89 E HA -0.053 4.626 4.350 0.548 0.000 0.191 89 E C -0.379 176.219 176.600 -0.003 0.000 0.982 89 E CA 0.925 57.329 56.400 0.006 0.000 0.823 89 E CB 0.392 30.094 29.700 0.003 0.000 0.766 89 E HN 0.636 nan 8.360 nan 0.000 0.468 90 D N -0.860 119.532 120.400 -0.013 0.000 2.470 90 D HA 0.039 5.008 4.640 0.548 0.000 0.233 90 D C 0.492 176.767 176.300 -0.042 0.000 1.372 90 D CA -0.178 53.808 54.000 -0.024 0.000 0.994 90 D CB 1.656 42.440 40.800 -0.027 0.000 1.377 90 D HN -0.194 nan 8.370 nan 0.000 0.586 91 V N 2.804 122.695 119.914 -0.038 0.000 2.358 91 V HA -0.169 4.280 4.120 0.548 0.000 0.246 91 V C 2.447 178.498 176.094 -0.071 0.000 1.047 91 V CA 2.166 64.433 62.300 -0.055 0.000 1.035 91 V CB -0.326 31.474 31.823 -0.039 0.000 0.658 91 V HN 0.644 nan 8.190 nan 0.000 0.452 92 S N -0.469 115.200 115.700 -0.052 0.000 2.382 92 S HA -0.285 4.514 4.470 0.548 0.000 0.228 92 S C 2.134 176.694 174.600 -0.066 0.000 1.027 92 S CA 2.204 60.373 58.200 -0.050 0.000 0.991 92 S CB -0.270 62.911 63.200 -0.033 0.000 0.823 92 S HN 0.624 nan 8.310 nan 0.000 0.469 93 K N 0.337 120.696 120.400 -0.069 0.000 1.984 93 K HA -0.046 4.602 4.320 0.548 0.000 0.209 93 K C 1.985 178.510 176.600 -0.126 0.000 1.046 93 K CA 1.764 58.003 56.287 -0.080 0.000 0.934 93 K CB -0.445 32.016 32.500 -0.066 0.000 0.717 93 K HN 0.325 nan 8.250 nan 0.000 0.438 94 V N 1.771 121.587 119.914 -0.165 0.000 2.392 94 V HA -0.260 4.189 4.120 0.548 0.000 0.249 94 V C 2.580 178.498 176.094 -0.294 0.000 1.059 94 V CA 2.075 64.204 62.300 -0.285 0.000 1.051 94 V CB -0.619 30.992 31.823 -0.354 0.000 0.658 94 V HN 0.502 nan 8.190 nan 0.000 0.455 95 Q N -0.233 119.444 119.800 -0.204 0.000 2.096 95 Q HA -0.241 4.428 4.340 0.548 0.000 0.204 95 Q C 2.482 178.401 176.000 -0.136 0.000 0.982 95 Q CA 2.128 57.830 55.803 -0.167 0.000 0.850 95 Q CB -0.198 28.476 28.738 -0.108 0.000 0.901 95 Q HN 0.622 nan 8.270 nan 0.000 0.422 96 S N -0.606 115.028 115.700 -0.110 0.000 2.371 96 S HA -0.100 4.698 4.470 0.548 0.000 0.224 96 S C 1.950 176.493 174.600 -0.094 0.000 1.029 96 S CA 1.037 59.190 58.200 -0.077 0.000 0.978 96 S CB -0.124 63.041 63.200 -0.058 0.000 0.833 96 S HN 0.417 nan 8.310 nan 0.000 0.466 97 M N 0.716 120.238 119.600 -0.129 0.000 2.080 97 M HA -0.106 4.703 4.480 0.548 0.000 0.260 97 M C 2.073 178.291 176.300 -0.137 0.000 1.068 97 M CA 1.621 56.838 55.300 -0.138 0.000 1.109 97 M CB -0.609 31.880 32.600 -0.186 0.000 1.342 97 M HN 0.331 nan 8.290 nan 0.000 0.405 98 L N -0.519 120.594 121.223 -0.184 0.000 2.156 98 L HA -0.064 4.605 4.340 0.548 0.000 0.208 98 L C 2.829 179.648 176.870 -0.084 0.000 1.095 98 L CA 0.688 55.463 54.840 -0.110 0.000 0.770 98 L CB -0.822 41.116 42.059 -0.202 0.000 0.914 98 L HN 0.273 nan 8.230 nan 0.000 0.439 99 A N -0.219 122.504 122.820 -0.162 0.000 1.902 99 A HA -0.207 4.441 4.320 0.548 0.000 0.217 99 A C 2.377 179.863 177.584 -0.164 0.000 1.181 99 A CA 2.353 54.233 52.037 -0.263 0.000 0.623 99 A CB -0.914 18.041 19.000 -0.075 0.000 0.818 99 A HN 0.355 nan 8.150 nan 0.000 0.443 100 T N 0.140 114.646 114.554 -0.079 0.000 2.788 100 T HA -0.091 4.588 4.350 0.548 0.000 0.268 100 T C 1.502 176.166 174.700 -0.059 0.000 1.044 100 T CA 1.319 63.392 62.100 -0.044 0.000 1.139 100 T CB -0.228 68.618 68.868 -0.037 0.000 0.867 100 T HN 0.195 nan 8.240 nan 0.000 0.454 101 L N 0.176 121.358 121.223 -0.068 0.000 2.478 101 L HA 0.269 4.938 4.340 0.548 0.000 0.223 101 L C 2.062 178.775 176.870 -0.262 0.000 1.140 101 L CA 1.138 55.937 54.840 -0.070 0.000 0.842 101 L CB -1.094 41.024 42.059 0.098 0.000 0.953 101 L HN 0.530 nan 8.230 nan 0.000 0.452 102 G N -2.442 106.164 108.800 -0.324 0.000 2.163 102 G HA2 -0.277 4.012 3.960 0.548 0.000 0.213 102 G HA3 -0.277 4.012 3.960 0.548 0.000 0.213 102 G C -0.042 174.454 174.900 -0.675 0.000 0.991 102 G CA -0.367 44.484 45.100 -0.414 0.000 0.653 102 G HN 0.271 nan 8.290 nan 0.000 0.518 103 Y N 1.904 121.943 120.300 -0.435 0.000 2.326 103 Y HA 0.716 5.602 4.550 0.561 0.000 0.337 103 Y C 0.844 176.389 175.900 -0.592 0.000 1.023 103 Y CA -0.646 57.241 58.100 -0.355 0.000 1.143 103 Y CB 1.033 39.376 38.460 -0.195 0.000 1.183 103 Y HN 0.202 nan 8.280 nan 0.000 0.485 104 H N 2.534 121.656 119.070 0.087 0.000 2.768 104 H HA 0.293 5.183 4.556 0.556 0.000 0.371 104 H C -2.680 172.653 175.328 0.008 0.000 1.151 104 H CA -2.572 53.492 56.048 0.026 0.000 1.165 104 H CB 2.060 31.825 29.762 0.006 0.000 1.722 104 H HN 0.355 nan 8.280 nan 0.000 0.543 105 P HA -0.010 nan 4.420 nan 0.000 0.260 105 P C 0.127 177.434 177.300 0.011 0.000 1.185 105 P CA 0.364 63.468 63.100 0.006 0.000 0.763 105 P CB 0.512 32.213 31.700 0.001 0.000 0.776 106 A N 4.511 127.288 122.820 -0.071 0.000 1.924 106 A HA 0.354 5.003 4.320 0.548 0.000 0.211 106 A C 0.417 178.038 177.584 0.062 0.000 1.198 106 A CA 1.081 53.127 52.037 0.015 0.000 0.657 106 A CB -0.420 18.594 19.000 0.024 0.000 0.852 106 A HN 0.593 nan 8.150 nan 0.000 0.454 107 F N -4.342 115.510 119.950 -0.163 0.000 2.799 107 F HA 0.593 5.454 4.527 0.557 0.000 0.316 107 F C -0.984 174.667 175.800 -0.248 0.000 1.155 107 F CA -0.924 56.838 58.000 -0.396 0.000 0.916 107 F CB 0.567 38.861 39.000 -1.177 0.000 1.294 107 F HN -0.222 nan 8.300 nan 0.000 0.447 108 T N 2.296 116.824 114.554 -0.044 0.000 2.885 108 T HA 0.788 5.466 4.350 0.548 0.000 0.285 108 T C -0.760 174.006 174.700 0.110 0.000 1.019 108 T CA -0.588 61.530 62.100 0.030 0.000 1.010 108 T CB 1.855 70.741 68.868 0.029 0.000 1.022 108 T HN 0.618 nan 8.240 nan 0.000 0.466 109 I N 1.832 122.496 120.570 0.158 0.000 2.498 109 I HA 0.441 4.940 4.170 0.548 0.000 0.290 109 I C -0.083 176.076 176.117 0.071 0.000 1.032 109 I CA -0.766 60.616 61.300 0.137 0.000 1.073 109 I CB 2.223 40.329 38.000 0.177 0.000 1.251 109 I HN 0.523 nan 8.210 nan 0.000 0.426 110 E N 5.720 125.944 120.200 0.040 0.000 2.244 110 E HA 0.672 5.351 4.350 0.548 0.000 0.266 110 E C -1.171 175.412 176.600 -0.028 0.000 0.914 110 E CA -0.992 55.410 56.400 0.003 0.000 0.794 110 E CB 2.854 32.624 29.700 0.117 0.000 1.210 110 E HN 0.552 nan 8.360 nan 0.000 0.414 111 K N 0.616 120.982 120.400 -0.056 0.000 2.597 111 K HA 0.294 4.942 4.320 0.548 0.000 0.282 111 K C -1.286 175.346 176.600 0.054 0.000 0.975 111 K CA -0.920 55.352 56.287 -0.026 0.000 0.867 111 K CB 1.321 33.746 32.500 -0.124 0.000 1.465 111 K HN 0.266 nan 8.250 nan 0.000 0.417 112 Q N 1.239 121.124 119.800 0.140 0.000 2.241 112 Q HA 0.347 5.016 4.340 0.548 0.000 0.254 112 Q C -1.061 175.022 176.000 0.138 0.000 0.917 112 Q CA -0.700 55.203 55.803 0.168 0.000 0.919 112 Q CB 1.929 30.802 28.738 0.224 0.000 1.237 112 Q HN 0.489 nan 8.270 nan 0.000 0.434 113 R N 1.096 121.660 120.500 0.107 0.000 2.533 113 R HA 0.425 5.094 4.340 0.548 0.000 0.288 113 R C -1.515 174.830 176.300 0.075 0.000 1.039 113 R CA -0.187 55.975 56.100 0.103 0.000 0.909 113 R CB 1.560 31.905 30.300 0.075 0.000 1.195 113 R HN 0.598 nan 8.270 nan 0.000 0.438 114 S N 4.479 120.235 115.700 0.094 0.000 2.532 114 S HA 0.589 5.388 4.470 0.548 0.000 0.301 114 S C -0.440 174.115 174.600 -0.075 0.000 1.083 114 S CA -0.688 57.495 58.200 -0.028 0.000 1.025 114 S CB 1.421 64.633 63.200 0.020 0.000 1.056 114 S HN 0.491 nan 8.310 nan 0.000 0.494 115 I N 2.714 123.125 120.570 -0.265 0.000 2.436 115 I HA 0.440 4.938 4.170 0.548 0.000 0.289 115 I C -1.384 174.407 176.117 -0.543 0.000 1.010 115 I CA -0.634 60.539 61.300 -0.211 0.000 1.098 115 I CB 1.127 39.096 38.000 -0.052 0.000 1.266 115 I HN 0.610 nan 8.210 nan 0.000 0.434 116 Y N 4.980 125.203 120.300 -0.128 0.000 2.509 116 Y HA 0.609 5.489 4.550 0.550 0.000 0.341 116 Y C -0.599 175.237 175.900 -0.106 0.000 1.038 116 Y CA -0.910 57.095 58.100 -0.159 0.000 1.089 116 Y CB 1.655 40.132 38.460 0.028 0.000 1.241 116 Y HN 0.284 nan 8.280 nan 0.000 0.468 117 F N 1.050 121.198 119.950 0.331 0.000 2.458 117 F HA 0.636 5.490 4.527 0.545 0.000 0.336 117 F C -0.619 175.322 175.800 0.235 0.000 1.114 117 F CA -1.293 56.849 58.000 0.237 0.000 0.987 117 F CB 1.653 40.756 39.000 0.172 0.000 1.130 117 F HN 0.034 nan 8.300 nan 0.000 0.458 118 V N 3.472 123.629 119.914 0.406 0.000 2.325 118 V HA 0.480 4.928 4.120 0.548 0.000 0.280 118 V C 0.632 176.863 176.094 0.228 0.000 1.016 118 V CA -0.171 62.333 62.300 0.338 0.000 0.818 118 V CB 0.496 32.614 31.823 0.491 0.000 1.019 118 V HN 1.116 nan 8.190 nan 0.000 0.434 119 G N 5.674 114.578 108.800 0.173 0.000 2.690 119 G HA2 -0.393 3.896 3.960 0.548 0.000 0.334 119 G HA3 -0.393 3.896 3.960 0.548 0.000 0.334 119 G C 1.020 175.867 174.900 -0.088 0.000 1.250 119 G CA 1.101 46.236 45.100 0.059 0.000 0.994 119 G HN 0.930 nan 8.290 nan 0.000 0.549 120 K N 0.208 120.475 120.400 -0.222 0.000 2.459 120 K HA 0.322 4.971 4.320 0.548 0.000 0.193 120 K C 0.384 176.561 176.600 -0.704 0.000 1.030 120 K CA 0.343 56.347 56.287 -0.473 0.000 1.026 120 K CB 0.064 32.247 32.500 -0.528 0.000 0.809 120 K HN 0.267 nan 8.250 nan 0.000 0.504 121 F N 2.904 122.572 119.950 -0.469 0.000 2.404 121 F HA 0.212 5.068 4.527 0.549 0.000 0.345 121 F C 0.675 176.302 175.800 -0.288 0.000 1.110 121 F CA -0.967 56.703 58.000 -0.550 0.000 1.130 121 F CB 0.630 39.017 39.000 -1.023 0.000 1.129 121 F HN 0.025 nan 8.300 nan 0.000 0.500 122 H N 4.319 123.495 119.070 0.178 0.000 2.527 122 H HA 0.457 5.343 4.556 0.551 0.000 0.321 122 H C -0.567 174.893 175.328 0.219 0.000 1.087 122 H CA -0.615 55.609 56.048 0.293 0.000 1.337 122 H CB 1.352 31.255 29.762 0.234 0.000 1.440 122 H HN 0.391 nan 8.280 nan 0.000 0.490 123 I N 2.292 123.063 120.570 0.334 0.000 2.389 123 I HA 0.158 4.657 4.170 0.548 0.000 0.288 123 I C 0.307 176.576 176.117 0.254 0.000 0.999 123 I CA -0.165 61.257 61.300 0.203 0.000 1.129 123 I CB 1.850 39.861 38.000 0.019 0.000 1.288 123 I HN 0.410 nan 8.210 nan 0.000 0.444 124 T N 5.567 120.250 114.554 0.214 0.000 2.779 124 T HA 0.581 5.260 4.350 0.548 0.000 0.280 124 T C -0.397 174.443 174.700 0.234 0.000 0.987 124 T CA -0.515 61.713 62.100 0.214 0.000 0.966 124 T CB 1.394 70.374 68.868 0.187 0.000 0.933 124 T HN 0.202 nan 8.240 nan 0.000 0.442 125 V N 4.146 124.216 119.914 0.259 0.000 2.334 125 V HA 0.452 4.901 4.120 0.548 0.000 0.281 125 V C -0.630 175.624 176.094 0.265 0.000 1.016 125 V CA -0.925 61.532 62.300 0.261 0.000 0.832 125 V CB 1.411 33.392 31.823 0.264 0.000 0.999 125 V HN 0.788 nan 8.190 nan 0.000 0.439 126 D N 2.048 122.632 120.400 0.306 0.000 2.350 126 D HA 0.519 5.487 4.640 0.548 0.000 0.245 126 D C -0.813 175.702 176.300 0.358 0.000 1.036 126 D CA -0.297 53.883 54.000 0.300 0.000 0.848 126 D CB 1.921 42.922 40.800 0.334 0.000 1.307 126 D HN 0.730 nan 8.370 nan 0.000 0.469 127 H N 1.164 120.338 119.070 0.174 0.000 2.823 127 H HA 0.534 5.418 4.556 0.548 0.000 0.332 127 H C -1.620 173.771 175.328 0.106 0.000 0.980 127 H CA -0.538 55.608 56.048 0.164 0.000 1.286 127 H CB 0.366 30.207 29.762 0.133 0.000 1.541 127 H HN 0.097 nan 8.280 nan 0.000 0.521 128 L N 3.499 124.548 121.223 -0.290 0.000 2.330 128 L HA 0.401 5.069 4.340 0.548 0.000 0.271 128 L C 1.395 178.047 176.870 -0.364 0.000 1.013 128 L CA -0.379 54.301 54.840 -0.267 0.000 0.816 128 L CB 1.952 43.891 42.059 -0.200 0.000 1.287 128 L HN 0.766 nan 8.230 nan 0.000 0.435 129 T N 0.153 114.598 114.554 -0.181 0.000 2.770 129 T HA -0.063 4.616 4.350 0.548 0.000 0.258 129 T C 1.552 176.227 174.700 -0.042 0.000 1.039 129 T CA 1.240 63.282 62.100 -0.097 0.000 1.143 129 T CB -0.320 68.549 68.868 0.002 0.000 0.866 129 T HN 0.848 nan 8.240 nan 0.000 0.428 130 G N 0.089 108.879 108.800 -0.017 0.000 2.776 130 G HA2 0.162 4.451 3.960 0.548 0.000 0.209 130 G HA3 0.162 4.451 3.960 0.548 0.000 0.209 130 G C 1.132 176.052 174.900 0.034 0.000 1.145 130 G CA 0.418 45.523 45.100 0.009 0.000 0.791 130 G HN 0.423 nan 8.290 nan 0.000 0.530 131 L N -2.289 118.965 121.223 0.052 0.000 2.678 131 L HA 0.509 5.178 4.340 0.548 0.000 0.187 131 L C 1.243 178.226 176.870 0.188 0.000 1.073 131 L CA 0.466 55.404 54.840 0.164 0.000 0.883 131 L CB 0.389 42.615 42.059 0.277 0.000 1.501 131 L HN 0.333 nan 8.230 nan 0.000 0.488 132 G N -0.394 108.504 108.800 0.163 0.000 2.288 132 G HA2 -0.037 4.252 3.960 0.548 0.000 0.227 132 G HA3 -0.037 4.252 3.960 0.548 0.000 0.227 132 G C -1.970 172.997 174.900 0.112 0.000 1.339 132 G CA -0.701 44.435 45.100 0.059 0.000 1.057 132 G HN -0.030 nan 8.290 nan 0.000 0.470 133 D N 0.668 121.065 120.400 -0.006 0.000 2.233 133 D HA 0.676 5.645 4.640 0.548 0.000 0.240 133 D C -0.983 175.218 176.300 -0.165 0.000 1.074 133 D CA 0.331 54.391 54.000 0.100 0.000 0.838 133 D CB 1.412 42.287 40.800 0.125 0.000 1.124 133 D HN 0.146 nan 8.370 nan 0.000 0.475 134 F N 0.742 120.819 119.950 0.211 0.000 2.577 134 F HA 0.622 5.479 4.527 0.550 0.000 0.318 134 F C 0.355 176.287 175.800 0.221 0.000 1.065 134 F CA -0.969 57.171 58.000 0.232 0.000 0.929 134 F CB 1.798 40.983 39.000 0.308 0.000 1.237 134 F HN 0.237 nan 8.300 nan 0.000 0.468 135 A N 1.442 124.500 122.820 0.398 0.000 2.374 135 A HA 0.799 5.447 4.320 0.548 0.000 0.317 135 A C -1.144 176.654 177.584 0.357 0.000 1.094 135 A CA -0.661 51.559 52.037 0.305 0.000 0.765 135 A CB 1.149 20.247 19.000 0.164 0.000 1.268 135 A HN 0.764 nan 8.150 nan 0.000 0.438 136 E N 1.739 122.104 120.200 0.275 0.000 2.199 136 E HA 0.460 5.139 4.350 0.548 0.000 0.265 136 E C -1.238 175.501 176.600 0.231 0.000 0.882 136 E CA -0.660 55.887 56.400 0.245 0.000 0.759 136 E CB 1.983 31.793 29.700 0.182 0.000 1.148 136 E HN 0.455 nan 8.360 nan 0.000 0.412 137 I N 1.982 122.716 120.570 0.274 0.000 2.404 137 I HA 0.630 5.128 4.170 0.548 0.000 0.293 137 I C -0.123 176.147 176.117 0.255 0.000 0.992 137 I CA -0.658 60.804 61.300 0.271 0.000 1.149 137 I CB 1.073 39.272 38.000 0.332 0.000 1.315 137 I HN 0.556 nan 8.210 nan 0.000 0.446 138 A N 7.461 130.425 122.820 0.240 0.000 2.549 138 A HA 0.905 5.554 4.320 0.548 0.000 0.297 138 A C -1.042 176.559 177.584 0.028 0.000 1.061 138 A CA -0.497 51.644 52.037 0.173 0.000 0.690 138 A CB 1.811 20.935 19.000 0.207 0.000 1.287 138 A HN 0.575 nan 8.150 nan 0.000 0.402 139 I N 2.275 122.806 120.570 -0.064 0.000 2.608 139 I HA 0.560 5.059 4.170 0.548 0.000 0.295 139 I C -0.048 175.990 176.117 -0.133 0.000 1.049 139 I CA -0.690 60.436 61.300 -0.290 0.000 1.063 139 I CB 2.117 39.847 38.000 -0.450 0.000 1.248 139 I HN 0.761 nan 8.210 nan 0.000 0.424 140 M N 2.583 122.103 119.600 -0.134 0.000 2.644 140 M HA 0.709 5.517 4.480 0.548 0.000 0.316 140 M C -0.690 175.571 176.300 -0.065 0.000 1.200 140 M CA -0.432 54.842 55.300 -0.042 0.000 0.944 140 M CB 1.995 34.603 32.600 0.014 0.000 1.691 140 M HN 0.576 nan 8.290 nan 0.000 0.471 141 T N -0.896 113.663 114.554 0.008 0.000 2.903 141 T HA 0.304 4.983 4.350 0.548 0.000 0.299 141 T C -0.423 174.348 174.700 0.119 0.000 1.093 141 T CA -0.429 61.686 62.100 0.026 0.000 1.002 141 T CB 1.777 70.652 68.868 0.012 0.000 1.127 141 T HN 0.762 nan 8.240 nan 0.000 0.488 142 D N 1.368 121.819 120.400 0.084 0.000 2.349 142 D HA 0.099 5.067 4.640 0.548 0.000 0.214 142 D C -0.278 176.142 176.300 0.200 0.000 1.063 142 D CA 0.176 54.258 54.000 0.137 0.000 0.847 142 D CB 0.483 41.300 40.800 0.029 0.000 0.933 142 D HN 0.463 nan 8.370 nan 0.000 0.513 143 D N 0.426 120.885 120.400 0.099 0.000 2.428 143 D HA 0.261 5.229 4.640 0.548 0.000 0.221 143 D C 1.142 177.362 176.300 -0.133 0.000 1.123 143 D CA -0.376 53.627 54.000 0.006 0.000 0.869 143 D CB 1.259 42.042 40.800 -0.028 0.000 1.032 143 D HN -0.088 nan 8.370 nan 0.000 0.506 144 A N 3.035 125.689 122.820 -0.278 0.000 1.986 144 A HA -0.192 4.457 4.320 0.548 0.000 0.220 144 A C 2.044 179.427 177.584 -0.335 0.000 1.171 144 A CA 1.749 53.415 52.037 -0.619 0.000 0.640 144 A CB -0.420 18.267 19.000 -0.521 0.000 0.811 144 A HN 0.584 nan 8.150 nan 0.000 0.451 145 T N -0.126 114.316 114.554 -0.186 0.000 2.915 145 T HA -0.062 4.617 4.350 0.548 0.000 0.269 145 T C 1.531 176.167 174.700 -0.107 0.000 1.071 145 T CA 1.370 63.396 62.100 -0.123 0.000 1.132 145 T CB -0.138 68.681 68.868 -0.081 0.000 0.878 145 T HN 0.513 nan 8.240 nan 0.000 0.479 146 E N 0.814 120.948 120.200 -0.109 0.000 2.435 146 E HA 0.112 4.791 4.350 0.548 0.000 0.195 146 E C 2.010 178.559 176.600 -0.085 0.000 1.029 146 E CA 0.019 56.369 56.400 -0.082 0.000 0.865 146 E CB -0.289 29.369 29.700 -0.070 0.000 0.833 146 E HN 0.340 nan 8.360 nan 0.000 0.510 147 L N 1.974 123.123 121.223 -0.123 0.000 2.013 147 L HA -0.215 4.453 4.340 0.548 0.000 0.212 147 L C 1.520 178.353 176.870 -0.063 0.000 1.073 147 L CA 1.944 56.720 54.840 -0.106 0.000 0.753 147 L CB -0.367 41.585 42.059 -0.178 0.000 0.890 147 L HN -0.098 nan 8.230 nan 0.000 0.432 148 D N -0.300 120.061 120.400 -0.064 0.000 2.149 148 D HA -0.205 4.764 4.640 0.548 0.000 0.198 148 D C 2.192 178.481 176.300 -0.018 0.000 0.990 148 D CA 1.442 55.420 54.000 -0.036 0.000 0.839 148 D CB -0.063 40.714 40.800 -0.037 0.000 0.948 148 D HN 0.435 nan 8.370 nan 0.000 0.460 149 K N -0.210 120.175 120.400 -0.023 0.000 2.155 149 K HA -0.048 4.601 4.320 0.548 0.000 0.203 149 K C 1.896 178.499 176.600 0.005 0.000 1.052 149 K CA 0.233 56.515 56.287 -0.008 0.000 0.948 149 K CB 0.019 32.509 32.500 -0.016 0.000 0.728 149 K HN 0.013 nan 8.250 nan 0.000 0.448 150 L N 1.879 123.095 121.223 -0.013 0.000 2.191 150 L HA -0.160 4.509 4.340 0.548 0.000 0.212 150 L C 1.764 178.660 176.870 0.043 0.000 1.103 150 L CA 1.662 56.498 54.840 -0.007 0.000 0.769 150 L CB -0.454 41.579 42.059 -0.044 0.000 0.908 150 L HN 0.082 nan 8.230 nan 0.000 0.438 151 K N -0.711 119.711 120.400 0.037 0.000 2.009 151 K HA -0.179 4.469 4.320 0.548 0.000 0.210 151 K C 2.150 178.801 176.600 0.086 0.000 1.049 151 K CA 1.582 57.904 56.287 0.058 0.000 0.929 151 K CB -0.461 32.059 32.500 0.034 0.000 0.714 151 K HN 0.321 nan 8.250 nan 0.000 0.440 152 A N 1.747 124.611 122.820 0.073 0.000 1.933 152 A HA -0.222 4.427 4.320 0.548 0.000 0.218 152 A C 1.956 179.618 177.584 0.131 0.000 1.175 152 A CA 1.609 53.698 52.037 0.087 0.000 0.628 152 A CB -0.393 18.645 19.000 0.063 0.000 0.814 152 A HN 0.333 nan 8.150 nan 0.000 0.444 153 E N -1.201 119.090 120.200 0.153 0.000 2.072 153 E HA -0.170 4.509 4.350 0.548 0.000 0.191 153 E C 2.079 178.916 176.600 0.394 0.000 0.985 153 E CA 1.033 57.584 56.400 0.253 0.000 0.801 153 E CB -0.396 29.439 29.700 0.225 0.000 0.750 153 E HN 0.657 nan 8.360 nan 0.000 0.452 154 C N 1.154 120.673 119.300 0.365 0.000 2.425 154 C HA -0.109 4.680 4.460 0.548 0.000 0.277 154 C C 2.794 177.977 174.990 0.322 0.000 1.280 154 C CA 1.101 60.378 59.018 0.432 0.000 1.744 154 C CB -0.703 27.209 27.740 0.286 0.000 1.989 154 C HN 0.280 nan 8.230 nan 0.000 0.491 155 R N 1.195 121.835 120.500 0.233 0.000 2.066 155 R HA -0.069 4.600 4.340 0.548 0.000 0.232 155 R C 1.816 178.204 176.300 0.148 0.000 1.131 155 R CA 2.374 58.590 56.100 0.192 0.000 0.955 155 R CB -0.960 29.425 30.300 0.142 0.000 0.851 155 R HN 0.486 nan 8.270 nan 0.000 0.432 156 D N -0.354 120.130 120.400 0.139 0.000 2.104 156 D HA -0.186 4.783 4.640 0.548 0.000 0.194 156 D C 1.679 178.006 176.300 0.045 0.000 0.994 156 D CA 1.399 55.454 54.000 0.091 0.000 0.830 156 D CB -0.383 40.484 40.800 0.113 0.000 0.959 156 D HN 0.238 nan 8.370 nan 0.000 0.452 157 F N 1.480 121.363 119.950 -0.110 0.000 2.102 157 F HA -0.179 4.678 4.527 0.549 0.000 0.298 157 F C 2.240 177.925 175.800 -0.191 0.000 1.105 157 F CA 1.681 59.482 58.000 -0.332 0.000 1.239 157 F CB -0.094 38.287 39.000 -1.032 0.000 0.991 157 F HN -0.063 nan 8.300 nan 0.000 0.474 158 A N 0.422 123.222 122.820 -0.034 0.000 1.908 158 A HA -0.259 4.390 4.320 0.548 0.000 0.218 158 A C 1.943 179.400 177.584 -0.212 0.000 1.181 158 A CA 2.165 54.124 52.037 -0.130 0.000 0.627 158 A CB -1.287 17.750 19.000 0.062 0.000 0.818 158 A HN 0.637 nan 8.150 nan 0.000 0.445 159 N N -1.030 117.597 118.700 -0.122 0.000 2.104 159 N HA -0.135 4.934 4.740 0.548 0.000 0.190 159 N C 1.698 177.110 175.510 -0.163 0.000 1.024 159 N CA 1.600 54.581 53.050 -0.115 0.000 0.853 159 N CB -0.340 38.120 38.487 -0.046 0.000 1.008 159 N HN 0.416 nan 8.380 nan 0.000 0.424 160 T N 0.023 114.450 114.554 -0.212 0.000 2.778 160 T HA -0.153 4.526 4.350 0.548 0.000 0.269 160 T C 1.139 175.638 174.700 -0.335 0.000 1.050 160 T CA 1.043 62.979 62.100 -0.273 0.000 1.137 160 T CB -0.292 68.370 68.868 -0.344 0.000 0.860 160 T HN 0.197 nan 8.240 nan 0.000 0.468 161 F N 0.509 120.153 119.950 -0.510 0.000 2.811 161 F HA 0.309 5.166 4.527 0.550 0.000 0.301 161 F C 1.662 177.262 175.800 -0.333 0.000 1.151 161 F CA 0.338 58.062 58.000 -0.461 0.000 1.412 161 F CB -0.025 38.652 39.000 -0.537 0.000 1.113 161 F HN 0.285 nan 8.300 nan 0.000 0.579 162 G N 1.129 109.822 108.800 -0.178 0.000 2.153 162 G HA2 -0.304 3.985 3.960 0.548 0.000 0.252 162 G HA3 -0.304 3.985 3.960 0.548 0.000 0.252 162 G C -0.019 174.775 174.900 -0.178 0.000 0.994 162 G CA 0.160 45.164 45.100 -0.159 0.000 0.698 162 G HN 0.300 nan 8.290 nan 0.000 0.521 163 L N 0.776 121.823 121.223 -0.293 0.000 2.337 163 L HA 0.460 5.128 4.340 0.548 0.000 0.269 163 L C 0.554 177.046 176.870 -0.629 0.000 1.018 163 L CA -0.551 53.928 54.840 -0.602 0.000 0.876 163 L CB 1.163 42.587 42.059 -1.057 0.000 1.236 163 L HN 0.229 nan 8.230 nan 0.000 0.436 164 Q N 0.827 120.506 119.800 -0.202 0.000 2.252 164 Q HA 0.236 4.905 4.340 0.548 0.000 0.256 164 Q C 1.001 177.186 176.000 0.309 0.000 1.020 164 Q CA -0.734 55.099 55.803 0.050 0.000 0.913 164 Q CB 2.720 31.470 28.738 0.021 0.000 1.286 164 Q HN 0.357 nan 8.270 nan 0.000 0.480 165 V N 1.739 121.805 119.914 0.253 0.000 2.527 165 V HA -0.282 4.167 4.120 0.548 0.000 0.255 165 V C 1.668 177.859 176.094 0.162 0.000 1.081 165 V CA 2.737 65.164 62.300 0.213 0.000 1.092 165 V CB -0.541 31.352 31.823 0.118 0.000 0.673 165 V HN 0.892 nan 8.190 nan 0.000 0.470 166 D N -1.608 118.873 120.400 0.134 0.000 2.219 166 D HA -0.192 4.777 4.640 0.548 0.000 0.205 166 D C 1.648 178.017 176.300 0.114 0.000 0.970 166 D CA 0.908 54.965 54.000 0.094 0.000 0.851 166 D CB -0.304 40.533 40.800 0.062 0.000 0.943 166 D HN 0.464 nan 8.370 nan 0.000 0.488 167 Q N 0.189 120.104 119.800 0.191 0.000 2.220 167 Q HA 0.109 4.778 4.340 0.548 0.000 0.205 167 Q C 0.127 176.321 176.000 0.323 0.000 0.865 167 Q CA -0.152 55.787 55.803 0.227 0.000 0.960 167 Q CB 0.659 29.521 28.738 0.206 0.000 1.097 167 Q HN 0.538 nan 8.270 nan 0.000 0.493 168 Q N 1.236 121.154 119.800 0.196 0.000 2.314 168 Q HA 0.070 4.739 4.340 0.548 0.000 0.258 168 Q C -0.707 175.253 176.000 -0.067 0.000 0.954 168 Q CA 0.054 55.780 55.803 -0.129 0.000 0.890 168 Q CB 0.726 29.332 28.738 -0.220 0.000 1.210 168 Q HN -0.191 nan 8.270 nan 0.000 0.410 169 E N 5.490 125.627 120.200 -0.105 0.000 2.183 169 E HA 0.263 4.942 4.350 0.548 0.000 0.250 169 E C -2.237 174.310 176.600 -0.089 0.000 0.901 169 E CA -2.396 54.007 56.400 0.005 0.000 0.741 169 E CB 1.212 31.046 29.700 0.223 0.000 1.182 169 E HN 0.439 nan 8.360 nan 0.000 0.425 170 P HA 0.076 nan 4.420 nan 0.000 0.245 170 P C -0.173 177.071 177.300 -0.093 0.000 1.206 170 P CA 0.014 63.054 63.100 -0.100 0.000 0.781 170 P CB 0.357 32.013 31.700 -0.073 0.000 0.994 171 R N 1.117 121.567 120.500 -0.084 0.000 2.298 171 R HA 0.267 4.936 4.340 0.548 0.000 0.310 171 R C 0.991 177.188 176.300 -0.172 0.000 1.068 171 R CA -0.121 55.924 56.100 -0.092 0.000 0.957 171 R CB 0.455 30.721 30.300 -0.055 0.000 1.003 171 R HN 0.148 nan 8.270 nan 0.000 0.454 172 S N 2.266 117.873 115.700 -0.155 0.000 2.580 172 S HA -0.080 4.719 4.470 0.548 0.000 0.261 172 S C 1.012 175.490 174.600 -0.204 0.000 1.366 172 S CA -0.164 57.909 58.200 -0.212 0.000 0.996 172 S CB 0.303 63.457 63.200 -0.076 0.000 0.902 172 S HN 0.615 nan 8.310 nan 0.000 0.566 173 Y N 1.269 121.517 120.300 -0.087 0.000 2.181 173 Y HA -0.150 4.727 4.550 0.545 0.000 0.288 173 Y C 2.889 178.750 175.900 -0.065 0.000 1.146 173 Y CA 1.405 59.443 58.100 -0.103 0.000 1.164 173 Y CB -0.309 38.109 38.460 -0.070 0.000 0.982 173 Y HN 0.739 nan 8.280 nan 0.000 0.515 174 R N 0.612 121.168 120.500 0.093 0.000 2.148 174 R HA -0.160 4.509 4.340 0.548 0.000 0.227 174 R C 1.681 177.943 176.300 -0.064 0.000 1.103 174 R CA 1.589 57.677 56.100 -0.020 0.000 0.983 174 R CB -0.480 29.794 30.300 -0.042 0.000 0.874 174 R HN 0.383 nan 8.270 nan 0.000 0.451 175 Q N 0.907 120.681 119.800 -0.043 0.000 2.096 175 Q HA 0.077 4.746 4.340 0.548 0.000 0.197 175 Q C 2.103 178.051 176.000 -0.086 0.000 0.964 175 Q CA 1.091 56.855 55.803 -0.066 0.000 0.838 175 Q CB 0.040 28.748 28.738 -0.049 0.000 0.906 175 Q HN 0.333 nan 8.270 nan 0.000 0.444 176 L N 0.341 121.530 121.223 -0.057 0.000 2.450 176 L HA -0.135 4.534 4.340 0.548 0.000 0.224 176 L C 1.290 178.106 176.870 -0.090 0.000 1.149 176 L CA 0.752 55.566 54.840 -0.043 0.000 0.816 176 L CB 0.033 42.098 42.059 0.010 0.000 0.932 176 L HN 0.251 nan 8.230 nan 0.000 0.449 177 L N -1.522 119.605 121.223 -0.161 0.000 2.906 177 L HA 0.331 5.000 4.340 0.548 0.000 0.255 177 L C 1.399 177.875 176.870 -0.657 0.000 1.166 177 L CA 0.237 54.873 54.840 -0.340 0.000 0.977 177 L CB 0.375 42.303 42.059 -0.218 0.000 1.313 177 L HN 0.244 nan 8.230 nan 0.000 0.549 178 G N 0.294 108.841 108.800 -0.422 0.000 2.155 178 G HA2 -0.322 3.967 3.960 0.548 0.000 0.257 178 G HA3 -0.322 3.967 3.960 0.548 0.000 0.257 178 G C 0.272 174.906 174.900 -0.443 0.000 0.983 178 G CA 0.200 45.064 45.100 -0.392 0.000 0.676 178 G HN 0.266 nan 8.290 nan 0.000 0.528 179 F N 0.000 119.696 119.950 -0.423 0.000 2.286 179 F HA 0.000 4.859 4.527 0.553 0.000 0.279 179 F CA 0.000 57.566 58.000 -0.723 0.000 1.383 179 F CB 0.000 37.943 39.000 -1.761 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574