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 2a1f_1_E DATA FIRST_RESID 2 DATA SEQUENCE SQPIYKRILL KLSGEALQGE DGLGIDPAIL DRMAVEIKEL VEMGVEVSVV DATA SEQUENCE LGGGNLFRGA KLAKAGMNRV VGDHMGMLAT VMNGLAMRDS LFRADVNAKL DATA SEQUENCE MSAFQLNGIC DTYNWSEAIK MLREKRVVIF SAGTGNPFFT TDSTACLRGI DATA SEQUENCE EIEADVVLKA TKVDGVYDCX XXXXXXAKLY KNLSYAEVID KELKVMDLSA DATA SEQUENCE FTLARDHGMP IRVFNMGKPG ALRQVVTGTE EGTTICEGHH HH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 3 Q N 2.063 121.843 119.800 -0.034 0.000 2.226 3 Q HA 0.571 4.911 4.340 0.000 0.000 0.256 3 Q C -2.742 173.229 176.000 -0.050 0.000 0.962 3 Q CA -2.343 53.439 55.803 -0.034 0.000 0.887 3 Q CB 1.583 30.302 28.738 -0.033 0.000 1.282 3 Q HN 0.409 nan 8.270 nan 0.000 0.449 4 P HA 0.071 nan 4.420 nan 0.000 0.276 4 P C 0.260 177.493 177.300 -0.111 0.000 1.230 4 P CA 0.241 63.310 63.100 -0.052 0.000 0.776 4 P CB 0.306 32.004 31.700 -0.005 0.000 0.888 5 I N -0.783 119.644 120.570 -0.239 0.000 3.793 5 I HA 0.214 4.384 4.170 0.000 0.000 0.315 5 I C -0.224 175.594 176.117 -0.499 0.000 1.275 5 I CA -0.032 61.030 61.300 -0.398 0.000 1.214 5 I CB -0.418 37.264 38.000 -0.531 0.000 1.018 5 I HN 0.077 nan 8.210 nan 0.000 0.439 6 Y N 0.611 120.903 120.300 -0.015 0.000 2.524 6 Y HA 0.480 5.030 4.550 0.000 0.000 0.344 6 Y C 0.912 176.811 175.900 -0.002 0.000 1.012 6 Y CA -1.022 57.074 58.100 -0.007 0.000 1.068 6 Y CB 1.863 40.317 38.460 -0.010 0.000 1.249 6 Y HN -0.278 nan 8.280 nan 0.000 0.468 7 K N 0.700 121.206 120.400 0.176 0.000 2.202 7 K HA 0.164 4.484 4.320 0.000 0.000 0.201 7 K C 0.270 176.925 176.600 0.091 0.000 1.051 7 K CA 0.498 56.846 56.287 0.100 0.000 0.977 7 K CB 0.647 33.191 32.500 0.073 0.000 0.792 7 K HN 0.476 nan 8.250 nan 0.000 0.469 8 R N 1.259 121.817 120.500 0.097 0.000 2.522 8 R HA 0.321 4.661 4.340 0.000 0.000 0.283 8 R C -1.540 174.771 176.300 0.017 0.000 1.074 8 R CA -0.461 55.675 56.100 0.059 0.000 0.925 8 R CB 1.070 31.406 30.300 0.061 0.000 1.205 8 R HN 0.087 nan 8.270 nan 0.000 0.436 9 I N 1.142 121.708 120.570 -0.008 0.000 2.846 9 I HA 0.587 4.757 4.170 0.000 0.000 0.307 9 I C -1.506 174.605 176.117 -0.011 0.000 1.053 9 I CA -1.299 59.956 61.300 -0.076 0.000 1.050 9 I CB 2.250 40.180 38.000 -0.116 0.000 1.239 9 I HN 0.555 nan 8.210 nan 0.000 0.439 10 L N 4.947 126.163 121.223 -0.012 0.000 2.316 10 L HA 0.523 4.863 4.340 0.000 0.000 0.280 10 L C -1.291 175.603 176.870 0.039 0.000 1.006 10 L CA -0.825 54.045 54.840 0.049 0.000 0.836 10 L CB 1.516 43.627 42.059 0.088 0.000 1.221 10 L HN 0.680 nan 8.230 nan 0.000 0.418 11 L N 6.024 127.280 121.223 0.054 0.000 2.257 11 L HA 0.413 4.753 4.340 0.000 0.000 0.290 11 L C -0.428 176.495 176.870 0.088 0.000 1.044 11 L CA 0.147 55.038 54.840 0.086 0.000 0.810 11 L CB 0.614 42.725 42.059 0.087 0.000 1.193 11 L HN 0.498 nan 8.230 nan 0.000 0.425 12 K N 6.902 127.361 120.400 0.097 0.000 2.263 12 K HA 0.440 4.761 4.320 0.000 0.000 0.272 12 K C -1.625 175.007 176.600 0.054 0.000 1.033 12 K CA -0.439 55.893 56.287 0.074 0.000 0.884 12 K CB 0.543 33.085 32.500 0.070 0.000 1.107 12 K HN 0.715 nan 8.250 nan 0.000 0.460 13 L N 3.143 124.390 121.223 0.039 0.000 2.341 13 L HA 0.320 4.660 4.340 0.000 0.000 0.278 13 L C 0.608 177.487 176.870 0.016 0.000 1.005 13 L CA -1.031 53.818 54.840 0.014 0.000 0.818 13 L CB 1.789 43.858 42.059 0.017 0.000 1.259 13 L HN 0.660 nan 8.230 nan 0.000 0.418 14 S N 0.936 116.638 115.700 0.004 0.000 2.584 14 S HA 0.148 4.618 4.470 0.000 0.000 0.270 14 S C 1.311 175.919 174.600 0.014 0.000 1.346 14 S CA -0.084 58.123 58.200 0.011 0.000 1.018 14 S CB 1.401 64.603 63.200 0.003 0.000 0.899 14 S HN 0.818 nan 8.310 nan 0.000 0.542 15 G N 0.807 109.621 108.800 0.023 0.000 2.450 15 G HA2 -0.167 3.794 3.960 0.000 0.000 0.220 15 G HA3 -0.167 3.794 3.960 0.000 0.000 0.220 15 G C 1.018 175.928 174.900 0.018 0.000 1.130 15 G CA 0.738 45.854 45.100 0.026 0.000 0.760 15 G HN 0.800 nan 8.290 nan 0.000 0.557 16 E N 0.670 120.876 120.200 0.010 0.000 2.333 16 E HA 0.085 4.435 4.350 0.000 0.000 0.198 16 E C 2.631 179.230 176.600 -0.002 0.000 1.007 16 E CA 0.788 57.189 56.400 0.003 0.000 0.845 16 E CB -0.274 29.425 29.700 -0.003 0.000 0.766 16 E HN 0.413 nan 8.360 nan 0.000 0.507 17 A N 0.460 123.277 122.820 -0.005 0.000 2.019 17 A HA -0.111 4.209 4.320 0.000 0.000 0.219 17 A C 1.898 179.483 177.584 0.002 0.000 1.164 17 A CA 0.886 52.918 52.037 -0.009 0.000 0.644 17 A CB -0.345 18.645 19.000 -0.017 0.000 0.805 17 A HN 0.226 nan 8.150 nan 0.000 0.449 18 L N -0.853 120.375 121.223 0.009 0.000 2.509 18 L HA 0.020 4.360 4.340 0.000 0.000 0.222 18 L C 0.915 177.793 176.870 0.014 0.000 1.123 18 L CA 0.062 54.911 54.840 0.014 0.000 0.856 18 L CB -0.477 41.593 42.059 0.019 0.000 0.985 18 L HN 0.478 nan 8.230 nan 0.000 0.456 19 Q N 0.082 119.889 119.800 0.011 0.000 2.417 19 Q HA 0.320 4.660 4.340 0.000 0.000 0.241 19 Q C 0.440 176.445 176.000 0.009 0.000 1.008 19 Q CA -0.052 55.757 55.803 0.011 0.000 0.901 19 Q CB 1.284 30.027 28.738 0.008 0.000 1.259 19 Q HN 0.215 nan 8.270 nan 0.000 0.489 20 G N 0.174 108.980 108.800 0.009 0.000 2.642 20 G HA2 0.137 4.097 3.960 0.000 0.000 0.291 20 G HA3 0.137 4.097 3.960 0.000 0.000 0.291 20 G C 0.292 175.196 174.900 0.006 0.000 1.345 20 G CA -0.415 44.690 45.100 0.008 0.000 1.043 20 G HN 0.800 nan 8.290 nan 0.000 0.528 21 E N -0.695 119.508 120.200 0.005 0.000 2.267 21 E HA -0.115 4.235 4.350 0.000 0.000 0.197 21 E C 0.909 177.511 176.600 0.004 0.000 0.998 21 E CA 1.797 58.199 56.400 0.004 0.000 0.830 21 E CB -0.118 29.584 29.700 0.004 0.000 0.751 21 E HN 0.393 nan 8.360 nan 0.000 0.491 22 D N 0.010 120.413 120.400 0.005 0.000 2.371 22 D HA 0.107 4.747 4.640 0.000 0.000 0.221 22 D C 1.307 177.610 176.300 0.006 0.000 0.986 22 D CA 1.181 55.184 54.000 0.006 0.000 0.899 22 D CB 0.176 40.981 40.800 0.008 0.000 0.902 22 D HN 0.428 nan 8.370 nan 0.000 0.530 23 G N -0.576 108.227 108.800 0.005 0.000 2.199 23 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 23 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 23 G C 0.019 174.922 174.900 0.005 0.000 0.982 23 G CA 0.394 45.495 45.100 0.002 0.000 0.632 23 G HN 0.308 nan 8.290 nan 0.000 0.529 24 L N -1.297 119.932 121.223 0.010 0.000 2.630 24 L HA 0.791 5.131 4.340 0.000 0.000 0.258 24 L C 0.996 177.878 176.870 0.020 0.000 1.072 24 L CA 0.913 55.763 54.840 0.016 0.000 0.885 24 L CB 1.504 43.575 42.059 0.019 0.000 1.502 24 L HN 1.930 nan 8.230 nan 0.000 0.406 25 G N 0.962 109.779 108.800 0.027 0.000 2.593 25 G HA2 -0.198 3.762 3.960 0.000 0.000 0.237 25 G HA3 -0.198 3.762 3.960 0.000 0.000 0.237 25 G C -0.778 174.137 174.900 0.026 0.000 1.312 25 G CA -0.041 45.077 45.100 0.029 0.000 0.896 25 G HN 0.754 nan 8.290 nan 0.000 0.574 26 I N 0.915 121.500 120.570 0.024 0.000 2.389 26 I HA 0.342 4.512 4.170 0.000 0.000 0.288 26 I C -0.804 175.325 176.117 0.020 0.000 0.999 26 I CA -0.541 60.773 61.300 0.022 0.000 1.129 26 I CB 1.890 39.905 38.000 0.024 0.000 1.288 26 I HN 0.519 nan 8.210 nan 0.000 0.444 27 D N 8.960 129.370 120.400 0.018 0.000 2.380 27 D HA 0.254 4.894 4.640 0.000 0.000 0.230 27 D C -1.758 174.553 176.300 0.017 0.000 1.154 27 D CA -2.263 51.746 54.000 0.016 0.000 0.859 27 D CB 1.606 42.414 40.800 0.014 0.000 1.045 27 D HN 0.149 nan 8.370 nan 0.000 0.495 28 P HA -0.142 nan 4.420 nan 0.000 0.216 28 P C 0.971 178.282 177.300 0.018 0.000 1.150 28 P CA 1.386 64.497 63.100 0.019 0.000 0.843 28 P CB 0.212 31.924 31.700 0.019 0.000 0.787 29 A N -0.977 121.853 122.820 0.016 0.000 1.930 29 A HA -0.153 4.167 4.320 0.000 0.000 0.217 29 A C 2.221 179.815 177.584 0.016 0.000 1.175 29 A CA 1.301 53.347 52.037 0.015 0.000 0.627 29 A CB -1.500 17.508 19.000 0.013 0.000 0.815 29 A HN 0.118 nan 8.150 nan 0.000 0.443 30 I N -1.010 119.570 120.570 0.016 0.000 2.202 30 I HA -0.208 3.962 4.170 0.000 0.000 0.242 30 I C 2.407 178.536 176.117 0.020 0.000 1.091 30 I CA 1.043 62.354 61.300 0.017 0.000 1.368 30 I CB -0.215 37.794 38.000 0.015 0.000 1.058 30 I HN 0.374 nan 8.210 nan 0.000 0.410 31 L N 0.908 122.143 121.223 0.020 0.000 2.013 31 L HA -0.287 4.053 4.340 0.000 0.000 0.212 31 L C 1.904 178.788 176.870 0.023 0.000 1.073 31 L CA 2.098 56.951 54.840 0.022 0.000 0.753 31 L CB -0.734 41.338 42.059 0.023 0.000 0.890 31 L HN 0.215 nan 8.230 nan 0.000 0.432 32 D N -1.158 119.255 120.400 0.021 0.000 2.178 32 D HA -0.153 4.487 4.640 0.000 0.000 0.202 32 D C 2.249 178.560 176.300 0.018 0.000 0.974 32 D CA 0.597 54.608 54.000 0.019 0.000 0.841 32 D CB -0.257 40.553 40.800 0.017 0.000 0.953 32 D HN 0.277 nan 8.370 nan 0.000 0.478 33 R N 0.579 121.091 120.500 0.020 0.000 2.081 33 R HA -0.066 4.274 4.340 0.000 0.000 0.235 33 R C 2.097 178.414 176.300 0.028 0.000 1.131 33 R CA 0.865 56.979 56.100 0.022 0.000 0.960 33 R CB -0.282 30.032 30.300 0.024 0.000 0.856 33 R HN 0.218 nan 8.270 nan 0.000 0.436 34 M N -0.117 119.501 119.600 0.030 0.000 2.108 34 M HA -0.135 4.345 4.480 0.000 0.000 0.261 34 M C 2.467 178.786 176.300 0.031 0.000 1.066 34 M CA 1.807 57.129 55.300 0.036 0.000 1.107 34 M CB -0.533 32.088 32.600 0.035 0.000 1.356 34 M HN 0.198 nan 8.290 nan 0.000 0.406 35 A N 0.047 122.881 122.820 0.024 0.000 1.933 35 A HA -0.076 4.244 4.320 0.000 0.000 0.218 35 A C 2.293 179.885 177.584 0.013 0.000 1.175 35 A CA 1.519 53.567 52.037 0.018 0.000 0.628 35 A CB -0.874 18.137 19.000 0.017 0.000 0.814 35 A HN 0.309 nan 8.150 nan 0.000 0.444 36 V N 0.110 120.032 119.914 0.013 0.000 2.358 36 V HA -0.230 3.890 4.120 0.000 0.000 0.246 36 V C 2.355 178.459 176.094 0.015 0.000 1.047 36 V CA 2.080 64.386 62.300 0.009 0.000 1.035 36 V CB -0.802 31.026 31.823 0.008 0.000 0.658 36 V HN 0.616 nan 8.190 nan 0.000 0.452 37 E N -0.136 120.079 120.200 0.025 0.000 2.118 37 E HA -0.213 4.137 4.350 0.000 0.000 0.195 37 E C 2.146 178.764 176.600 0.029 0.000 0.992 37 E CA 1.469 57.889 56.400 0.033 0.000 0.804 37 E CB -0.169 29.562 29.700 0.051 0.000 0.741 37 E HN 0.563 nan 8.360 nan 0.000 0.458 38 I N 0.911 121.497 120.570 0.027 0.000 2.406 38 I HA -0.215 3.956 4.170 0.000 0.000 0.249 38 I C 2.532 178.656 176.117 0.012 0.000 1.122 38 I CA 0.793 62.106 61.300 0.021 0.000 1.431 38 I CB -0.064 37.947 38.000 0.018 0.000 1.087 38 I HN -0.017 nan 8.210 nan 0.000 0.424 39 K N 1.416 121.821 120.400 0.008 0.000 2.063 39 K HA -0.259 4.061 4.320 0.000 0.000 0.208 39 K C 2.011 178.612 176.600 0.002 0.000 1.048 39 K CA 2.062 58.350 56.287 0.001 0.000 0.928 39 K CB -0.072 32.425 32.500 -0.005 0.000 0.713 39 K HN 0.507 nan 8.250 nan 0.000 0.442 40 E N 0.625 120.829 120.200 0.006 0.000 2.150 40 E HA -0.184 4.166 4.350 0.000 0.000 0.193 40 E C 2.046 178.651 176.600 0.007 0.000 0.985 40 E CA 0.822 57.226 56.400 0.006 0.000 0.814 40 E CB -0.320 29.384 29.700 0.007 0.000 0.752 40 E HN 0.316 nan 8.360 nan 0.000 0.466 41 L N 1.082 122.312 121.223 0.011 0.000 2.056 41 L HA -0.138 4.202 4.340 0.000 0.000 0.207 41 L C 2.641 179.518 176.870 0.012 0.000 1.078 41 L CA 0.820 55.669 54.840 0.014 0.000 0.749 41 L CB -0.534 41.536 42.059 0.018 0.000 0.901 41 L HN 0.078 nan 8.230 nan 0.000 0.433 42 V N 0.987 120.906 119.914 0.008 0.000 2.287 42 V HA -0.283 3.837 4.120 0.000 0.000 0.248 42 V C 2.505 178.601 176.094 0.003 0.000 1.053 42 V CA 2.281 64.585 62.300 0.005 0.000 1.027 42 V CB -0.713 31.110 31.823 0.001 0.000 0.646 42 V HN 0.659 nan 8.190 nan 0.000 0.447 43 E N -0.385 119.816 120.200 0.001 0.000 2.427 43 E HA -0.121 4.230 4.350 0.000 0.000 0.196 43 E C 1.909 178.509 176.600 0.001 0.000 1.028 43 E CA 0.751 57.150 56.400 -0.001 0.000 0.864 43 E CB -0.244 29.453 29.700 -0.004 0.000 0.813 43 E HN 0.558 nan 8.360 nan 0.000 0.514 44 M N 0.327 119.928 119.600 0.003 0.000 2.619 44 M HA 0.114 4.594 4.480 0.000 0.000 0.251 44 M C 1.187 177.491 176.300 0.006 0.000 1.106 44 M CA 1.060 56.362 55.300 0.004 0.000 1.086 44 M CB 0.395 32.998 32.600 0.005 0.000 1.465 44 M HN 0.448 nan 8.290 nan 0.000 0.506 45 G N 0.384 109.189 108.800 0.009 0.000 2.176 45 G HA2 -0.190 3.770 3.960 0.000 0.000 0.232 45 G HA3 -0.190 3.770 3.960 0.000 0.000 0.232 45 G C 0.056 174.967 174.900 0.020 0.000 0.986 45 G CA -0.249 44.857 45.100 0.011 0.000 0.643 45 G HN 0.290 nan 8.290 nan 0.000 0.522 46 V N 1.278 121.207 119.914 0.025 0.000 2.555 46 V HA 0.352 4.472 4.120 0.000 0.000 0.286 46 V C 0.690 176.801 176.094 0.029 0.000 1.044 46 V CA -0.172 62.151 62.300 0.038 0.000 1.026 46 V CB 1.346 33.199 31.823 0.050 0.000 0.981 46 V HN 0.406 nan 8.190 nan 0.000 0.480 47 E N 3.270 123.490 120.200 0.033 0.000 2.223 47 E HA 0.426 4.776 4.350 0.000 0.000 0.282 47 E C -1.026 175.588 176.600 0.022 0.000 1.046 47 E CA -0.327 56.088 56.400 0.025 0.000 0.857 47 E CB 1.576 31.295 29.700 0.032 0.000 1.055 47 E HN 0.459 nan 8.360 nan 0.000 0.409 48 V N 3.212 123.130 119.914 0.006 0.000 2.444 48 V HA 0.272 4.392 4.120 0.000 0.000 0.294 48 V C -0.123 175.950 176.094 -0.035 0.000 1.022 48 V CA -0.648 61.649 62.300 -0.004 0.000 0.850 48 V CB 1.560 33.380 31.823 -0.005 0.000 0.992 48 V HN 0.758 nan 8.190 nan 0.000 0.426 49 S N 4.183 119.866 115.700 -0.029 0.000 2.578 49 S HA 0.899 5.369 4.470 0.000 0.000 0.301 49 S C -0.856 173.696 174.600 -0.079 0.000 1.091 49 S CA -0.774 57.354 58.200 -0.119 0.000 1.032 49 S CB 2.163 65.351 63.200 -0.019 0.000 1.064 49 S HN 0.425 nan 8.310 nan 0.000 0.508 50 V N 1.621 121.434 119.914 -0.169 0.000 2.638 50 V HA 0.525 4.645 4.120 0.000 0.000 0.306 50 V C -0.799 175.289 176.094 -0.010 0.000 1.052 50 V CA -0.731 61.536 62.300 -0.056 0.000 0.885 50 V CB 1.804 33.590 31.823 -0.061 0.000 0.999 50 V HN 0.842 nan 8.190 nan 0.000 0.424 51 V N 6.147 126.110 119.914 0.081 0.000 2.417 51 V HA 0.526 4.646 4.120 0.000 0.000 0.291 51 V C -0.298 175.831 176.094 0.059 0.000 1.024 51 V CA -0.389 61.974 62.300 0.106 0.000 0.861 51 V CB 1.604 33.503 31.823 0.126 0.000 0.985 51 V HN 0.651 nan 8.190 nan 0.000 0.436 52 L N 4.245 125.495 121.223 0.046 0.000 2.329 52 L HA 0.757 5.097 4.340 0.000 0.000 0.279 52 L C 0.913 177.806 176.870 0.038 0.000 1.014 52 L CA -0.360 54.501 54.840 0.035 0.000 0.814 52 L CB 1.725 43.799 42.059 0.025 0.000 1.257 52 L HN 0.721 nan 8.230 nan 0.000 0.424 53 G N 0.521 109.344 108.800 0.039 0.000 2.543 53 G HA2 0.453 4.413 3.960 0.000 0.000 0.290 53 G HA3 0.453 4.413 3.960 0.000 0.000 0.290 53 G C 0.547 175.478 174.900 0.051 0.000 1.310 53 G CA 0.103 45.230 45.100 0.045 0.000 1.025 53 G HN 0.775 nan 8.290 nan 0.000 0.502 54 G N -1.737 107.103 108.800 0.067 0.000 3.528 54 G HA2 0.354 4.314 3.960 0.000 0.000 0.266 54 G HA3 0.354 4.314 3.960 0.000 0.000 0.266 54 G C 1.188 176.144 174.900 0.095 0.000 1.004 54 G CA 1.027 46.179 45.100 0.087 0.000 0.853 54 G HN 0.950 nan 8.290 nan 0.000 0.501 55 G N 2.060 110.897 108.800 0.061 0.000 2.470 55 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 55 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 55 G C 1.599 176.514 174.900 0.026 0.000 1.121 55 G CA 1.168 46.289 45.100 0.034 0.000 0.766 55 G HN 0.509 nan 8.290 nan 0.000 0.553 56 N N 0.651 119.373 118.700 0.036 0.000 2.381 56 N HA -0.032 4.708 4.740 0.000 0.000 0.182 56 N C 1.797 177.338 175.510 0.052 0.000 1.025 56 N CA 0.867 53.938 53.050 0.033 0.000 0.888 56 N CB -0.266 38.239 38.487 0.030 0.000 0.965 56 N HN 0.417 nan 8.380 nan 0.000 0.438 57 L N -2.473 118.800 121.223 0.084 0.000 2.577 57 L HA 0.359 4.699 4.340 0.000 0.000 0.225 57 L C -0.396 176.600 176.870 0.210 0.000 1.053 57 L CA -0.061 54.849 54.840 0.118 0.000 0.866 57 L CB 0.397 42.522 42.059 0.110 0.000 1.132 57 L HN -0.026 nan 8.230 nan 0.000 0.486 58 F N 1.509 121.470 119.950 0.019 0.000 2.562 58 F HA 0.472 4.999 4.527 0.000 0.000 0.319 58 F C -0.737 175.072 175.800 0.015 0.000 1.154 58 F CA -0.866 57.144 58.000 0.018 0.000 0.931 58 F CB 1.084 40.098 39.000 0.023 0.000 1.198 58 F HN -0.214 nan 8.300 nan 0.000 0.444 59 R N 3.934 124.063 120.500 -0.619 0.000 2.310 59 R HA 0.397 4.737 4.340 0.000 0.000 0.324 59 R C 0.644 176.357 176.300 -0.977 0.000 0.955 59 R CA -0.323 55.428 56.100 -0.580 0.000 0.830 59 R CB 1.556 31.691 30.300 -0.275 0.000 1.154 59 R HN 0.919 nan 8.270 nan 0.000 0.458 60 G N 1.206 109.486 108.800 -0.867 0.000 2.985 60 G HA2 -0.009 3.951 3.960 0.000 0.000 0.209 60 G HA3 -0.009 3.951 3.960 0.000 0.000 0.209 60 G C 1.199 175.957 174.900 -0.237 0.000 1.165 60 G CA 0.505 45.222 45.100 -0.638 0.000 0.776 60 G HN 0.609 nan 8.290 nan 0.000 0.541 61 A N 1.399 124.098 122.820 -0.201 0.000 1.908 61 A HA -0.031 4.289 4.320 0.000 0.000 0.218 61 A C 2.252 179.797 177.584 -0.065 0.000 1.181 61 A CA 1.854 53.831 52.037 -0.100 0.000 0.627 61 A CB -0.293 18.655 19.000 -0.087 0.000 0.818 61 A HN 0.348 nan 8.150 nan 0.000 0.445 62 K N -0.591 119.765 120.400 -0.073 0.000 2.026 62 K HA -0.018 4.302 4.320 0.000 0.000 0.208 62 K C 1.872 178.468 176.600 -0.006 0.000 1.048 62 K CA 1.429 57.696 56.287 -0.034 0.000 0.929 62 K CB -0.348 32.134 32.500 -0.030 0.000 0.713 62 K HN 0.450 nan 8.250 nan 0.000 0.439 63 L N 0.293 121.521 121.223 0.009 0.000 2.093 63 L HA -0.157 4.183 4.340 0.000 0.000 0.208 63 L C 2.481 179.377 176.870 0.043 0.000 1.085 63 L CA 0.944 55.816 54.840 0.054 0.000 0.755 63 L CB -0.447 41.691 42.059 0.132 0.000 0.904 63 L HN 0.222 nan 8.230 nan 0.000 0.435 64 A N -0.031 122.805 122.820 0.026 0.000 1.902 64 A HA -0.262 4.058 4.320 0.000 0.000 0.217 64 A C 2.292 179.885 177.584 0.014 0.000 1.181 64 A CA 1.949 54.000 52.037 0.023 0.000 0.623 64 A CB -0.378 18.628 19.000 0.010 0.000 0.818 64 A HN 0.205 nan 8.150 nan 0.000 0.443 65 K N 0.120 120.522 120.400 0.004 0.000 2.057 65 K HA 0.009 4.329 4.320 0.000 0.000 0.207 65 K C 1.834 178.439 176.600 0.008 0.000 1.049 65 K CA 1.501 57.789 56.287 0.002 0.000 0.931 65 K CB -0.493 32.005 32.500 -0.004 0.000 0.714 65 K HN 0.356 nan 8.250 nan 0.000 0.440 66 A N -1.080 121.747 122.820 0.013 0.000 2.209 66 A HA 0.204 4.524 4.320 0.000 0.000 0.212 66 A C 1.370 178.965 177.584 0.018 0.000 1.158 66 A CA 1.148 53.195 52.037 0.016 0.000 0.742 66 A CB -0.420 18.592 19.000 0.021 0.000 0.790 66 A HN 0.515 nan 8.150 nan 0.000 0.472 67 G N -1.993 106.819 108.800 0.021 0.000 2.175 67 G HA2 -0.183 3.777 3.960 0.000 0.000 0.182 67 G HA3 -0.183 3.777 3.960 0.000 0.000 0.182 67 G C 0.216 175.132 174.900 0.028 0.000 1.003 67 G CA 0.031 45.143 45.100 0.021 0.000 0.666 67 G HN 0.591 nan 8.290 nan 0.000 0.506 68 M N 1.402 121.024 119.600 0.037 0.000 2.248 68 M HA 0.252 4.732 4.480 0.000 0.000 0.345 68 M C 0.684 177.008 176.300 0.040 0.000 1.243 68 M CA -0.062 55.264 55.300 0.044 0.000 1.090 68 M CB 0.120 32.760 32.600 0.068 0.000 1.683 68 M HN 0.311 nan 8.290 nan 0.000 0.450 69 N N 2.424 121.143 118.700 0.032 0.000 2.412 69 N HA -0.078 4.662 4.740 0.000 0.000 0.258 69 N C 0.780 176.299 175.510 0.014 0.000 1.236 69 N CA -0.039 53.027 53.050 0.027 0.000 0.882 69 N CB 0.709 39.207 38.487 0.017 0.000 1.066 69 N HN 0.626 nan 8.380 nan 0.000 0.465 70 R N 3.265 123.785 120.500 0.034 0.000 2.148 70 R HA -0.056 4.284 4.340 0.000 0.000 0.227 70 R C 1.142 177.329 176.300 -0.188 0.000 1.103 70 R CA 1.298 57.403 56.100 0.009 0.000 0.983 70 R CB -0.506 29.886 30.300 0.152 0.000 0.874 70 R HN 0.556 nan 8.270 nan 0.000 0.451 71 V N -0.104 119.657 119.914 -0.255 0.000 2.282 71 V HA -0.275 3.845 4.120 0.000 0.000 0.249 71 V C 2.284 178.101 176.094 -0.461 0.000 1.057 71 V CA 2.001 64.007 62.300 -0.489 0.000 1.032 71 V CB -0.533 31.101 31.823 -0.316 0.000 0.645 71 V HN 0.219 nan 8.190 nan 0.000 0.447 72 V N 0.924 120.727 119.914 -0.186 0.000 2.295 72 V HA -0.169 3.951 4.120 0.000 0.000 0.246 72 V C 2.688 178.759 176.094 -0.038 0.000 1.049 72 V CA 2.157 64.421 62.300 -0.059 0.000 1.024 72 V CB -1.555 30.267 31.823 -0.001 0.000 0.648 72 V HN 0.607 nan 8.190 nan 0.000 0.447 73 G N -0.227 108.576 108.800 0.005 0.000 2.440 73 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 73 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 73 G C 1.250 176.215 174.900 0.107 0.000 1.154 73 G CA 1.182 46.370 45.100 0.147 0.000 0.767 73 G HN 0.499 nan 8.290 nan 0.000 0.552 74 D N -0.165 120.192 120.400 -0.071 0.000 2.144 74 D HA -0.029 4.611 4.640 0.000 0.000 0.200 74 D C 2.099 178.397 176.300 -0.004 0.000 0.978 74 D CA 0.772 54.718 54.000 -0.091 0.000 0.833 74 D CB -0.419 40.202 40.800 -0.299 0.000 0.961 74 D HN 0.551 nan 8.370 nan 0.000 0.470 75 H N -0.309 118.738 119.070 -0.038 0.000 2.353 75 H HA -0.028 4.529 4.556 0.000 0.000 0.300 75 H C 2.258 177.564 175.328 -0.036 0.000 1.090 75 H CA 0.856 56.885 56.048 -0.031 0.000 1.327 75 H CB 0.077 29.782 29.762 -0.094 0.000 1.383 75 H HN 0.065 nan 8.280 nan 0.000 0.508 76 M N -0.162 119.440 119.600 0.004 0.000 2.065 76 M HA -0.155 4.325 4.480 0.000 0.000 0.259 76 M C 2.780 179.026 176.300 -0.089 0.000 1.069 76 M CA 1.676 56.848 55.300 -0.213 0.000 1.110 76 M CB -0.458 31.733 32.600 -0.681 0.000 1.328 76 M HN 0.423 nan 8.290 nan 0.000 0.405 77 G N 0.048 108.905 108.800 0.095 0.000 2.440 77 G HA2 -0.231 3.730 3.960 0.000 0.000 0.218 77 G HA3 -0.231 3.730 3.960 0.000 0.000 0.218 77 G C 1.510 176.499 174.900 0.147 0.000 1.154 77 G CA 0.934 46.157 45.100 0.204 0.000 0.767 77 G HN 0.370 nan 8.290 nan 0.000 0.552 78 M N -0.207 119.494 119.600 0.169 0.000 2.132 78 M HA 0.088 4.568 4.480 0.000 0.000 0.263 78 M C 2.557 178.972 176.300 0.191 0.000 1.065 78 M CA 0.961 56.380 55.300 0.199 0.000 1.122 78 M CB -0.331 32.497 32.600 0.379 0.000 1.365 78 M HN 0.153 nan 8.290 nan 0.000 0.411 79 L N -0.273 121.080 121.223 0.216 0.000 2.046 79 L HA -0.178 4.162 4.340 0.000 0.000 0.208 79 L C 2.824 179.748 176.870 0.089 0.000 1.077 79 L CA 1.208 56.150 54.840 0.171 0.000 0.747 79 L CB -0.948 41.163 42.059 0.086 0.000 0.896 79 L HN 0.301 nan 8.230 nan 0.000 0.432 80 A N 0.219 123.082 122.820 0.071 0.000 1.940 80 A HA -0.246 4.074 4.320 0.000 0.000 0.219 80 A C 2.451 180.074 177.584 0.066 0.000 1.176 80 A CA 2.336 54.417 52.037 0.073 0.000 0.631 80 A CB -1.025 18.046 19.000 0.117 0.000 0.814 80 A HN 0.558 nan 8.150 nan 0.000 0.446 81 T N -2.672 111.920 114.554 0.063 0.000 2.867 81 T HA -0.082 4.268 4.350 0.000 0.000 0.268 81 T C 1.653 176.364 174.700 0.018 0.000 1.057 81 T CA 1.463 63.586 62.100 0.038 0.000 1.136 81 T CB -0.699 68.184 68.868 0.025 0.000 0.874 81 T HN 0.101 nan 8.240 nan 0.000 0.466 82 V N 1.693 121.616 119.914 0.014 0.000 2.358 82 V HA -0.118 4.002 4.120 0.000 0.000 0.246 82 V C 2.813 178.919 176.094 0.019 0.000 1.047 82 V CA 2.016 64.320 62.300 0.006 0.000 1.035 82 V CB -0.787 31.047 31.823 0.019 0.000 0.658 82 V HN 0.449 nan 8.190 nan 0.000 0.452 83 M N 0.240 119.858 119.600 0.030 0.000 2.080 83 M HA -0.194 4.287 4.480 0.000 0.000 0.260 83 M C 2.219 178.534 176.300 0.024 0.000 1.068 83 M CA 1.898 57.214 55.300 0.028 0.000 1.109 83 M CB -0.727 31.893 32.600 0.033 0.000 1.342 83 M HN 0.345 nan 8.290 nan 0.000 0.405 84 N N 0.552 119.269 118.700 0.028 0.000 2.104 84 N HA -0.105 4.635 4.740 0.000 0.000 0.190 84 N C 1.820 177.339 175.510 0.016 0.000 1.024 84 N CA 1.740 54.805 53.050 0.025 0.000 0.853 84 N CB -0.786 37.718 38.487 0.029 0.000 1.008 84 N HN 0.475 nan 8.380 nan 0.000 0.424 85 G N 1.064 109.871 108.800 0.011 0.000 2.422 85 G HA2 -0.161 3.800 3.960 0.000 0.000 0.218 85 G HA3 -0.161 3.800 3.960 0.000 0.000 0.218 85 G C 1.719 176.620 174.900 0.000 0.000 1.146 85 G CA 0.345 45.446 45.100 0.000 0.000 0.769 85 G HN 0.239 nan 8.290 nan 0.000 0.547 86 L N 0.449 121.675 121.223 0.005 0.000 2.109 86 L HA 0.039 4.380 4.340 0.000 0.000 0.207 86 L C 3.373 180.248 176.870 0.008 0.000 1.086 86 L CA 0.860 55.701 54.840 0.003 0.000 0.760 86 L CB -0.306 41.755 42.059 0.004 0.000 0.910 86 L HN 0.292 nan 8.230 nan 0.000 0.437 87 A N -0.377 122.452 122.820 0.014 0.000 1.902 87 A HA -0.268 4.052 4.320 0.000 0.000 0.217 87 A C 2.224 179.822 177.584 0.024 0.000 1.181 87 A CA 2.029 54.078 52.037 0.020 0.000 0.623 87 A CB -0.443 18.570 19.000 0.021 0.000 0.818 87 A HN 0.368 nan 8.150 nan 0.000 0.443 88 M N -0.412 119.199 119.600 0.018 0.000 2.099 88 M HA -0.034 4.446 4.480 0.000 0.000 0.262 88 M C 2.088 178.402 176.300 0.023 0.000 1.067 88 M CA 1.879 57.190 55.300 0.018 0.000 1.124 88 M CB -0.465 32.139 32.600 0.008 0.000 1.353 88 M HN 0.415 nan 8.290 nan 0.000 0.410 89 R N -0.050 120.459 120.500 0.016 0.000 2.096 89 R HA -0.228 4.112 4.340 0.000 0.000 0.240 89 R C 2.113 178.450 176.300 0.062 0.000 1.139 89 R CA 2.253 58.368 56.100 0.024 0.000 0.952 89 R CB -0.833 29.468 30.300 0.002 0.000 0.854 89 R HN 0.637 nan 8.270 nan 0.000 0.436 90 D N -0.717 119.714 120.400 0.052 0.000 2.144 90 D HA -0.146 4.494 4.640 0.000 0.000 0.199 90 D C 1.713 178.096 176.300 0.138 0.000 0.984 90 D CA 1.436 55.488 54.000 0.087 0.000 0.834 90 D CB 0.056 40.882 40.800 0.044 0.000 0.955 90 D HN 0.217 nan 8.370 nan 0.000 0.465 91 S N -0.270 115.481 115.700 0.085 0.000 2.382 91 S HA -0.090 4.380 4.470 0.000 0.000 0.228 91 S C 2.382 177.023 174.600 0.067 0.000 1.027 91 S CA 0.566 58.808 58.200 0.070 0.000 0.991 91 S CB -0.267 62.959 63.200 0.044 0.000 0.823 91 S HN 0.301 nan 8.310 nan 0.000 0.469 92 L N -0.008 121.257 121.223 0.070 0.000 2.046 92 L HA -0.034 4.306 4.340 0.000 0.000 0.208 92 L C 2.327 179.244 176.870 0.078 0.000 1.077 92 L CA 1.737 56.611 54.840 0.057 0.000 0.747 92 L CB -0.684 41.403 42.059 0.046 0.000 0.896 92 L HN 0.398 nan 8.230 nan 0.000 0.432 93 F N 1.019 120.964 119.950 -0.008 0.000 2.126 93 F HA -0.243 4.284 4.527 0.000 0.000 0.299 93 F C 2.663 178.461 175.800 -0.004 0.000 1.096 93 F CA 1.598 59.594 58.000 -0.007 0.000 1.255 93 F CB -0.193 38.803 39.000 -0.006 0.000 0.997 93 F HN -0.125 nan 8.300 nan 0.000 0.479 94 R N -0.121 120.385 120.500 0.010 0.000 2.189 94 R HA 0.033 4.373 4.340 0.000 0.000 0.223 94 R C 1.791 178.016 176.300 -0.124 0.000 1.092 94 R CA 0.791 56.840 56.100 -0.086 0.000 0.989 94 R CB -0.476 29.856 30.300 0.053 0.000 0.876 94 R HN 0.351 nan 8.270 nan 0.000 0.457 95 A N 0.859 123.627 122.820 -0.087 0.000 2.379 95 A HA 0.063 4.383 4.320 0.000 0.000 0.236 95 A C -0.380 177.143 177.584 -0.103 0.000 1.272 95 A CA -0.125 51.867 52.037 -0.074 0.000 0.886 95 A CB 0.188 19.169 19.000 -0.031 0.000 0.962 95 A HN 0.280 nan 8.150 nan 0.000 0.504 96 D N -0.660 119.630 120.400 -0.185 0.000 2.772 96 D HA -0.125 4.515 4.640 0.000 0.000 0.233 96 D C -0.468 175.775 176.300 -0.094 0.000 1.143 96 D CA 0.919 54.806 54.000 -0.189 0.000 0.700 96 D CB -1.612 39.092 40.800 -0.159 0.000 1.076 96 D HN 0.237 nan 8.370 nan 0.000 0.430 97 V N 1.251 121.130 119.914 -0.057 0.000 2.398 97 V HA 0.182 4.302 4.120 0.000 0.000 0.286 97 V C 0.682 176.787 176.094 0.018 0.000 1.026 97 V CA -0.868 61.423 62.300 -0.015 0.000 0.868 97 V CB 1.854 33.674 31.823 -0.005 0.000 0.982 97 V HN 0.102 nan 8.190 nan 0.000 0.443 98 N N 3.997 122.709 118.700 0.019 0.000 2.429 98 N HA 0.378 5.119 4.740 0.000 0.000 0.271 98 N C -0.282 175.245 175.510 0.028 0.000 1.272 98 N CA 0.465 53.538 53.050 0.038 0.000 0.921 98 N CB 0.834 39.334 38.487 0.022 0.000 1.128 98 N HN 0.916 nan 8.380 nan 0.000 0.481 99 A N 3.235 126.080 122.820 0.042 0.000 2.527 99 A HA 0.787 5.107 4.320 0.000 0.000 0.293 99 A C -0.911 176.674 177.584 0.002 0.000 1.117 99 A CA -0.734 51.310 52.037 0.011 0.000 0.723 99 A CB 1.514 20.522 19.000 0.014 0.000 1.313 99 A HN 0.502 nan 8.150 nan 0.000 0.411 100 K N 0.272 120.655 120.400 -0.028 0.000 2.498 100 K HA 0.503 4.823 4.320 0.000 0.000 0.254 100 K C -2.008 174.564 176.600 -0.047 0.000 0.933 100 K CA -0.576 55.695 56.287 -0.028 0.000 0.806 100 K CB 2.247 34.734 32.500 -0.022 0.000 1.301 100 K HN 0.580 nan 8.250 nan 0.000 0.432 101 L N 2.991 124.200 121.223 -0.024 0.000 2.296 101 L HA 0.529 4.869 4.340 0.000 0.000 0.286 101 L C -0.793 176.095 176.870 0.030 0.000 1.023 101 L CA -0.055 54.776 54.840 -0.016 0.000 0.812 101 L CB 1.014 43.067 42.059 -0.011 0.000 1.223 101 L HN 0.611 nan 8.230 nan 0.000 0.421 102 M N 3.372 123.022 119.600 0.082 0.000 2.528 102 M HA 0.485 4.965 4.480 0.000 0.000 0.321 102 M C -0.582 175.809 176.300 0.150 0.000 1.153 102 M CA -0.418 54.992 55.300 0.183 0.000 0.951 102 M CB 2.215 35.062 32.600 0.412 0.000 1.705 102 M HN 0.651 nan 8.290 nan 0.000 0.451 103 S N 0.479 116.240 115.700 0.101 0.000 2.538 103 S HA 0.641 5.111 4.470 0.000 0.000 0.288 103 S C 0.560 175.137 174.600 -0.039 0.000 1.108 103 S CA -0.238 57.935 58.200 -0.044 0.000 0.971 103 S CB 1.728 64.875 63.200 -0.088 0.000 1.041 103 S HN 0.795 nan 8.310 nan 0.000 0.483 104 A N 4.274 126.976 122.820 -0.195 0.000 1.917 104 A HA 0.085 4.405 4.320 0.000 0.000 0.219 104 A C 0.450 178.029 177.584 -0.008 0.000 1.182 104 A CA 1.204 53.159 52.037 -0.137 0.000 0.633 104 A CB -0.831 18.033 19.000 -0.226 0.000 0.819 104 A HN 0.777 nan 8.150 nan 0.000 0.448 105 F N -0.480 119.498 119.950 0.047 0.000 2.385 105 F HA 0.397 4.924 4.527 0.000 0.000 0.336 105 F C 0.680 176.501 175.800 0.036 0.000 1.100 105 F CA -1.029 56.989 58.000 0.029 0.000 1.116 105 F CB 0.671 39.672 39.000 0.001 0.000 1.166 105 F HN 0.169 nan 8.300 nan 0.000 0.511 106 Q N 3.749 123.681 119.800 0.220 0.000 2.255 106 Q HA 0.155 4.495 4.340 0.000 0.000 0.280 106 Q C -1.128 174.953 176.000 0.134 0.000 1.068 106 Q CA 0.107 55.990 55.803 0.133 0.000 0.911 106 Q CB 0.383 29.176 28.738 0.091 0.000 1.157 106 Q HN 0.782 nan 8.270 nan 0.000 0.380 107 L N 5.186 126.471 121.223 0.103 0.000 2.581 107 L HA 0.341 4.681 4.340 0.000 0.000 0.241 107 L C -0.321 176.578 176.870 0.048 0.000 1.265 107 L CA -0.502 54.389 54.840 0.085 0.000 0.954 107 L CB 0.459 42.577 42.059 0.097 0.000 1.269 107 L HN 0.683 nan 8.230 nan 0.000 0.475 108 N N 1.557 120.280 118.700 0.038 0.000 2.217 108 N HA 0.010 4.751 4.740 0.000 0.000 0.268 108 N C 1.250 176.768 175.510 0.014 0.000 1.290 108 N CA 1.063 54.126 53.050 0.021 0.000 0.831 108 N CB 0.484 38.980 38.487 0.015 0.000 1.057 108 N HN 0.804 nan 8.380 nan 0.000 0.481 109 G N 1.892 110.697 108.800 0.007 0.000 2.225 109 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 109 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 109 G C 0.706 175.605 174.900 -0.002 0.000 0.988 109 G CA 0.316 45.416 45.100 0.000 0.000 0.625 109 G HN 0.580 nan 8.290 nan 0.000 0.527 110 I N -0.021 120.553 120.570 0.007 0.000 3.194 110 I HA 0.273 4.444 4.170 0.000 0.000 0.271 110 I C 1.561 177.680 176.117 0.003 0.000 1.150 110 I CA 1.060 62.363 61.300 0.006 0.000 1.440 110 I CB 0.461 38.472 38.000 0.019 0.000 1.276 110 I HN 0.696 nan 8.210 nan 0.000 0.457 111 C N -1.873 117.434 119.300 0.012 0.000 3.272 111 C HA 0.490 4.950 4.460 0.000 0.000 0.363 111 C C -1.372 173.631 174.990 0.022 0.000 1.514 111 C CA -1.131 57.894 59.018 0.012 0.000 1.185 111 C CB 0.968 28.716 27.740 0.013 0.000 1.716 111 C HN 0.073 nan 8.230 nan 0.000 0.440 112 D N 1.413 121.829 120.400 0.028 0.000 2.313 112 D HA 0.540 5.180 4.640 0.000 0.000 0.247 112 D C 0.003 176.341 176.300 0.063 0.000 1.094 112 D CA 0.436 54.457 54.000 0.036 0.000 0.925 112 D CB 1.436 42.255 40.800 0.032 0.000 1.188 112 D HN 0.693 nan 8.370 nan 0.000 0.430 113 T N 1.797 116.387 114.554 0.059 0.000 2.832 113 T HA 0.058 4.408 4.350 0.000 0.000 0.296 113 T C -0.065 174.701 174.700 0.110 0.000 0.968 113 T CA -0.257 61.893 62.100 0.085 0.000 1.107 113 T CB 0.056 68.962 68.868 0.064 0.000 0.916 113 T HN 0.169 nan 8.240 nan 0.000 0.517 114 Y N 4.067 124.392 120.300 0.042 0.000 2.610 114 Y HA 0.189 4.739 4.550 0.000 0.000 0.332 114 Y C 0.503 176.435 175.900 0.052 0.000 1.201 114 Y CA 0.095 58.230 58.100 0.059 0.000 1.465 114 Y CB 0.314 38.788 38.460 0.023 0.000 1.283 114 Y HN 0.586 nan 8.280 nan 0.000 0.563 115 N N 7.313 125.506 118.700 -0.846 0.000 2.616 115 N HA -0.015 4.725 4.740 0.000 0.000 0.281 115 N C 0.459 175.477 175.510 -0.821 0.000 1.145 115 N CA -0.573 52.087 53.050 -0.650 0.000 0.919 115 N CB 0.333 38.640 38.487 -0.301 0.000 1.509 115 N HN 0.952 nan 8.380 nan 0.000 0.537 116 W N 3.873 124.683 121.300 -0.817 0.000 2.325 116 W HA -0.170 4.491 4.660 0.000 0.000 0.299 116 W C 1.064 177.467 176.519 -0.193 0.000 1.215 116 W CA 1.687 58.775 57.345 -0.428 0.000 1.244 116 W CB -1.441 27.929 29.460 -0.149 0.000 1.140 116 W HN 0.497 nan 8.180 nan 0.000 0.523 117 S N 0.291 115.207 115.700 -1.306 0.000 2.425 117 S HA -0.115 4.355 4.470 0.000 0.000 0.225 117 S C 1.600 175.873 174.600 -0.545 0.000 1.024 117 S CA 0.963 58.456 58.200 -1.179 0.000 0.951 117 S CB -0.469 61.888 63.200 -1.405 0.000 0.796 117 S HN 0.057 nan 8.310 nan 0.000 0.498 118 E N 2.292 122.232 120.200 -0.434 0.000 2.110 118 E HA 0.045 4.395 4.350 0.000 0.000 0.193 118 E C 2.380 178.894 176.600 -0.144 0.000 0.988 118 E CA 1.246 57.502 56.400 -0.241 0.000 0.804 118 E CB -0.828 28.756 29.700 -0.194 0.000 0.745 118 E HN 0.661 nan 8.360 nan 0.000 0.458 119 A N 1.234 123.985 122.820 -0.115 0.000 1.902 119 A HA -0.150 4.170 4.320 0.000 0.000 0.217 119 A C 2.362 179.981 177.584 0.057 0.000 1.181 119 A CA 1.184 53.266 52.037 0.074 0.000 0.623 119 A CB -0.681 18.515 19.000 0.326 0.000 0.818 119 A HN 0.184 nan 8.150 nan 0.000 0.443 120 I N -0.301 120.270 120.570 0.002 0.000 2.226 120 I HA -0.293 3.878 4.170 0.000 0.000 0.245 120 I C 2.423 178.522 176.117 -0.029 0.000 1.100 120 I CA 1.540 62.843 61.300 0.006 0.000 1.374 120 I CB -0.301 37.684 38.000 -0.025 0.000 1.057 120 I HN 0.302 nan 8.210 nan 0.000 0.413 121 K N 0.429 120.780 120.400 -0.082 0.000 2.063 121 K HA -0.182 4.138 4.320 0.000 0.000 0.208 121 K C 2.124 178.701 176.600 -0.039 0.000 1.048 121 K CA 1.528 57.773 56.287 -0.070 0.000 0.928 121 K CB -0.252 32.188 32.500 -0.100 0.000 0.713 121 K HN 0.360 nan 8.250 nan 0.000 0.442 122 M N 0.716 120.298 119.600 -0.030 0.000 2.175 122 M HA -0.135 4.345 4.480 0.000 0.000 0.264 122 M C 2.231 178.528 176.300 -0.005 0.000 1.063 122 M CA 1.393 56.684 55.300 -0.015 0.000 1.119 122 M CB -0.333 32.261 32.600 -0.011 0.000 1.377 122 M HN 0.085 nan 8.290 nan 0.000 0.415 123 L N -0.456 120.773 121.223 0.009 0.000 2.017 123 L HA -0.206 4.134 4.340 0.000 0.000 0.208 123 L C 2.630 179.508 176.870 0.012 0.000 1.073 123 L CA 1.369 56.219 54.840 0.017 0.000 0.745 123 L CB -0.632 41.455 42.059 0.046 0.000 0.894 123 L HN 0.258 nan 8.230 nan 0.000 0.432 124 R N 0.261 120.766 120.500 0.008 0.000 2.127 124 R HA -0.178 4.162 4.340 0.000 0.000 0.238 124 R C 1.725 178.024 176.300 -0.002 0.000 1.134 124 R CA 1.291 57.393 56.100 0.003 0.000 0.975 124 R CB -0.311 29.986 30.300 -0.005 0.000 0.865 124 R HN 0.498 nan 8.270 nan 0.000 0.447 125 E N 0.850 121.047 120.200 -0.006 0.000 2.512 125 E HA -0.049 4.301 4.350 0.000 0.000 0.195 125 E C -0.188 176.410 176.600 -0.003 0.000 1.083 125 E CA 0.000 56.396 56.400 -0.007 0.000 0.873 125 E CB 0.289 29.982 29.700 -0.010 0.000 0.897 125 E HN 0.039 nan 8.360 nan 0.000 0.514 126 K N 0.256 120.656 120.400 -0.000 0.000 3.129 126 K HA -0.199 4.121 4.320 0.000 0.000 0.273 126 K C -0.603 175.996 176.600 -0.002 0.000 1.123 126 K CA 0.781 57.068 56.287 0.001 0.000 0.800 126 K CB -2.162 30.339 32.500 0.001 0.000 1.238 126 K HN 0.279 nan 8.250 nan 0.000 0.492 127 R N -0.023 120.473 120.500 -0.006 0.000 2.404 127 R HA 0.472 4.812 4.340 0.000 0.000 0.291 127 R C 0.351 176.637 176.300 -0.023 0.000 1.025 127 R CA -0.873 55.221 56.100 -0.010 0.000 0.991 127 R CB 1.159 31.453 30.300 -0.011 0.000 1.053 127 R HN -0.124 nan 8.270 nan 0.000 0.479 128 V N 3.683 123.579 119.914 -0.030 0.000 2.488 128 V HA 0.102 4.223 4.120 0.000 0.000 0.277 128 V C 0.037 176.069 176.094 -0.103 0.000 1.046 128 V CA -0.268 61.998 62.300 -0.056 0.000 0.986 128 V CB 1.305 33.103 31.823 -0.041 0.000 0.989 128 V HN 0.445 nan 8.190 nan 0.000 0.475 129 V N 7.206 127.010 119.914 -0.183 0.000 2.370 129 V HA 0.465 4.585 4.120 0.000 0.000 0.283 129 V C -0.026 175.728 176.094 -0.567 0.000 1.023 129 V CA -0.432 61.674 62.300 -0.323 0.000 0.857 129 V CB 1.502 33.139 31.823 -0.311 0.000 0.985 129 V HN 0.646 nan 8.190 nan 0.000 0.443 130 I N 5.157 125.473 120.570 -0.423 0.000 2.353 130 I HA 0.447 4.618 4.170 0.000 0.000 0.293 130 I C -0.638 175.258 176.117 -0.369 0.000 0.992 130 I CA -0.063 61.016 61.300 -0.367 0.000 1.268 130 I CB 1.027 38.939 38.000 -0.147 0.000 1.387 130 I HN 0.426 nan 8.210 nan 0.000 0.478 131 F N 4.619 124.565 119.950 -0.008 0.000 2.411 131 F HA 0.475 5.002 4.527 0.000 0.000 0.352 131 F C 0.570 176.321 175.800 -0.082 0.000 1.123 131 F CA -0.558 57.411 58.000 -0.053 0.000 1.044 131 F CB 1.666 40.602 39.000 -0.105 0.000 1.135 131 F HN 0.501 nan 8.300 nan 0.000 0.461 132 S N 1.822 117.565 115.700 0.073 0.000 2.709 132 S HA 0.799 5.269 4.470 0.000 0.000 0.302 132 S C 0.254 174.751 174.600 -0.172 0.000 1.127 132 S CA -0.352 57.826 58.200 -0.036 0.000 0.905 132 S CB 1.716 64.890 63.200 -0.043 0.000 1.151 132 S HN 1.564 nan 8.310 nan 0.000 0.510 133 A N -0.450 122.231 122.820 -0.233 0.000 2.887 133 A HA 0.197 4.517 4.320 0.000 0.000 0.257 133 A C 1.905 179.343 177.584 -0.243 0.000 1.372 133 A CA 1.256 53.026 52.037 -0.444 0.000 0.879 133 A CB -2.463 15.773 19.000 -1.274 0.000 1.082 133 A HN 2.974 nan 8.150 nan 0.000 0.703 134 G N -1.306 107.424 108.800 -0.116 0.000 2.634 134 G HA2 -0.196 3.764 3.960 0.000 0.000 0.309 134 G HA3 -0.196 3.764 3.960 0.000 0.000 0.309 134 G C 1.405 176.234 174.900 -0.119 0.000 1.265 134 G CA 2.203 47.266 45.100 -0.062 0.000 0.998 134 G HN 2.305 nan 8.290 nan 0.000 0.551 135 T N -1.807 112.713 114.554 -0.057 0.000 3.086 135 T HA 0.472 4.822 4.350 0.000 0.000 0.250 135 T C 2.304 177.011 174.700 0.012 0.000 1.074 135 T CA 1.443 63.490 62.100 -0.089 0.000 0.988 135 T CB 0.331 69.115 68.868 -0.140 0.000 0.988 135 T HN 2.754 nan 8.240 nan 0.000 0.530 136 G N 1.482 110.346 108.800 0.106 0.000 2.179 136 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 136 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 136 G C -0.114 174.964 174.900 0.296 0.000 0.977 136 G CA -0.121 45.156 45.100 0.294 0.000 0.641 136 G HN 0.620 nan 8.290 nan 0.000 0.533 137 N N 1.364 120.215 118.700 0.251 0.000 2.319 137 N HA 0.528 5.268 4.740 0.000 0.000 0.305 137 N C -2.574 173.098 175.510 0.270 0.000 1.103 137 N CA -1.163 52.068 53.050 0.302 0.000 0.815 137 N CB 2.625 41.350 38.487 0.398 0.000 1.288 137 N HN 0.139 nan 8.380 nan 0.000 0.493 138 P HA 0.198 nan 4.420 nan 0.000 0.273 138 P C -0.363 176.673 177.300 -0.440 0.000 1.250 138 P CA -0.050 62.802 63.100 -0.413 0.000 0.793 138 P CB 0.404 31.510 31.700 -0.990 0.000 1.011 139 F N -3.762 116.010 119.950 -0.296 0.000 3.057 139 F HA -0.178 4.349 4.527 0.000 0.000 0.287 139 F C -0.298 175.000 175.800 -0.836 0.000 0.834 139 F CA 0.688 58.373 58.000 -0.524 0.000 1.147 139 F CB -2.986 35.640 39.000 -0.623 0.000 1.245 139 F HN 0.105 nan 8.300 nan 0.000 0.509 140 F N -0.530 119.496 119.950 0.126 0.000 2.617 140 F HA 0.459 4.986 4.527 0.000 0.000 0.325 140 F C 0.661 176.494 175.800 0.054 0.000 1.179 140 F CA -0.917 57.132 58.000 0.083 0.000 0.965 140 F CB 1.476 40.511 39.000 0.058 0.000 1.232 140 F HN -0.008 nan 8.300 nan 0.000 0.461 141 T N -1.771 112.904 114.554 0.203 0.000 2.748 141 T HA 0.075 4.425 4.350 0.000 0.000 0.304 141 T C 1.188 175.955 174.700 0.113 0.000 1.041 141 T CA -0.232 61.944 62.100 0.128 0.000 1.033 141 T CB 0.991 69.921 68.868 0.103 0.000 0.995 141 T HN 0.613 nan 8.240 nan 0.000 0.536 142 T N 0.694 115.297 114.554 0.082 0.000 2.788 142 T HA -0.099 4.251 4.350 0.000 0.000 0.268 142 T C 1.529 176.264 174.700 0.058 0.000 1.044 142 T CA 1.371 63.509 62.100 0.063 0.000 1.139 142 T CB -0.493 68.408 68.868 0.055 0.000 0.867 142 T HN 0.647 nan 8.240 nan 0.000 0.454 143 D N 1.105 121.546 120.400 0.068 0.000 2.123 143 D HA -0.058 4.582 4.640 0.000 0.000 0.196 143 D C 2.431 178.769 176.300 0.064 0.000 0.992 143 D CA 0.985 55.027 54.000 0.070 0.000 0.833 143 D CB -0.409 40.443 40.800 0.087 0.000 0.954 143 D HN 0.241 nan 8.370 nan 0.000 0.455 144 S N -0.232 115.515 115.700 0.079 0.000 2.368 144 S HA -0.130 4.340 4.470 0.000 0.000 0.225 144 S C 2.091 176.689 174.600 -0.004 0.000 1.030 144 S CA 1.412 59.649 58.200 0.062 0.000 0.999 144 S CB -0.340 62.939 63.200 0.131 0.000 0.844 144 S HN 0.314 nan 8.310 nan 0.000 0.459 145 T N 2.294 116.846 114.554 -0.003 0.000 2.684 145 T HA -0.094 4.257 4.350 0.000 0.000 0.267 145 T C 2.111 176.767 174.700 -0.074 0.000 1.036 145 T CA 1.293 63.353 62.100 -0.066 0.000 1.148 145 T CB -0.545 68.295 68.868 -0.046 0.000 0.863 145 T HN 0.466 nan 8.240 nan 0.000 0.436 146 A N 0.572 123.384 122.820 -0.013 0.000 1.908 146 A HA -0.153 4.167 4.320 0.000 0.000 0.218 146 A C 2.704 180.276 177.584 -0.019 0.000 1.181 146 A CA 1.710 53.753 52.037 0.009 0.000 0.627 146 A CB -1.299 17.726 19.000 0.042 0.000 0.818 146 A HN 0.651 nan 8.150 nan 0.000 0.445 147 C N -1.468 117.816 119.300 -0.028 0.000 2.457 147 C HA 0.020 4.480 4.460 0.000 0.000 0.278 147 C C 2.531 177.453 174.990 -0.114 0.000 1.309 147 C CA 0.951 59.938 59.018 -0.052 0.000 1.735 147 C CB -1.336 26.382 27.740 -0.035 0.000 1.992 147 C HN 0.693 nan 8.230 nan 0.000 0.493 148 L N 1.192 122.330 121.223 -0.141 0.000 2.027 148 L HA -0.027 4.313 4.340 0.000 0.000 0.206 148 L C 2.647 179.383 176.870 -0.223 0.000 1.074 148 L CA 1.904 56.622 54.840 -0.203 0.000 0.745 148 L CB -0.677 41.250 42.059 -0.220 0.000 0.898 148 L HN 0.149 nan 8.230 nan 0.000 0.433 149 R N -0.015 120.335 120.500 -0.249 0.000 2.075 149 R HA 0.003 4.343 4.340 0.000 0.000 0.232 149 R C 2.217 178.437 176.300 -0.134 0.000 1.126 149 R CA 1.175 57.074 56.100 -0.335 0.000 0.963 149 R CB -1.453 28.517 30.300 -0.550 0.000 0.858 149 R HN 0.565 nan 8.270 nan 0.000 0.435 150 G N 1.475 110.239 108.800 -0.061 0.000 2.446 150 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 150 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 150 G C 1.618 176.498 174.900 -0.034 0.000 1.168 150 G CA 0.688 45.784 45.100 -0.006 0.000 0.771 150 G HN 0.219 nan 8.290 nan 0.000 0.551 151 I N 0.360 120.867 120.570 -0.104 0.000 2.202 151 I HA -0.119 4.051 4.170 0.000 0.000 0.242 151 I C 2.770 178.816 176.117 -0.120 0.000 1.091 151 I CA 1.243 62.450 61.300 -0.155 0.000 1.368 151 I CB -0.300 37.493 38.000 -0.344 0.000 1.058 151 I HN 0.225 nan 8.210 nan 0.000 0.410 152 E N 0.934 121.063 120.200 -0.118 0.000 2.085 152 E HA -0.228 4.122 4.350 0.000 0.000 0.194 152 E C 1.928 178.614 176.600 0.143 0.000 0.994 152 E CA 1.676 58.047 56.400 -0.048 0.000 0.801 152 E CB -0.199 29.506 29.700 0.010 0.000 0.743 152 E HN 0.660 nan 8.360 nan 0.000 0.453 153 I N -1.613 119.049 120.570 0.154 0.000 3.812 153 I HA 0.135 4.305 4.170 0.000 0.000 0.320 153 I C -0.502 175.707 176.117 0.154 0.000 1.276 153 I CA 0.042 61.472 61.300 0.217 0.000 1.164 153 I CB -0.110 38.046 38.000 0.260 0.000 1.009 153 I HN -0.090 nan 8.210 nan 0.000 0.431 154 E N 0.602 120.863 120.200 0.101 0.000 2.416 154 E HA -0.193 4.158 4.350 0.000 0.000 0.249 154 E C 0.426 177.066 176.600 0.066 0.000 1.124 154 E CA 0.237 56.682 56.400 0.075 0.000 0.732 154 E CB -1.631 28.125 29.700 0.094 0.000 1.286 154 E HN 0.745 nan 8.360 nan 0.000 0.394 155 A N 0.583 123.437 122.820 0.056 0.000 2.425 155 A HA 0.136 4.456 4.320 0.000 0.000 0.242 155 A C 1.045 178.639 177.584 0.017 0.000 1.077 155 A CA 0.056 52.115 52.037 0.037 0.000 0.781 155 A CB 0.416 19.433 19.000 0.028 0.000 1.020 155 A HN 0.207 nan 8.150 nan 0.000 0.494 156 D N -0.605 119.797 120.400 0.003 0.000 2.277 156 D HA 0.134 4.774 4.640 0.000 0.000 0.208 156 D C 0.185 176.455 176.300 -0.050 0.000 0.962 156 D CA 1.307 55.324 54.000 0.029 0.000 0.865 156 D CB 0.499 41.386 40.800 0.146 0.000 0.939 156 D HN 0.262 nan 8.370 nan 0.000 0.510 157 V N -0.066 119.747 119.914 -0.167 0.000 3.177 157 V HA 0.190 4.310 4.120 0.000 0.000 0.287 157 V C -1.742 174.253 176.094 -0.165 0.000 1.465 157 V CA -0.805 61.360 62.300 -0.225 0.000 1.020 157 V CB 2.453 33.919 31.823 -0.594 0.000 1.152 157 V HN -0.273 nan 8.190 nan 0.000 0.448 158 V N 6.300 126.164 119.914 -0.083 0.000 2.347 158 V HA 0.484 4.604 4.120 0.000 0.000 0.280 158 V C -0.054 176.040 176.094 -0.000 0.000 1.021 158 V CA -0.487 61.798 62.300 -0.025 0.000 0.847 158 V CB 1.306 33.141 31.823 0.020 0.000 0.990 158 V HN 0.648 nan 8.190 nan 0.000 0.444 159 L N 5.175 126.412 121.223 0.025 0.000 2.278 159 L HA 0.469 4.809 4.340 0.000 0.000 0.287 159 L C 0.483 177.498 176.870 0.241 0.000 1.072 159 L CA -0.162 54.770 54.840 0.154 0.000 0.819 159 L CB 0.583 42.726 42.059 0.139 0.000 1.176 159 L HN 0.557 nan 8.230 nan 0.000 0.435 160 K N 3.853 124.397 120.400 0.240 0.000 2.257 160 K HA 0.455 4.775 4.320 0.000 0.000 0.270 160 K C -0.220 176.387 176.600 0.011 0.000 1.098 160 K CA -0.464 55.903 56.287 0.132 0.000 0.943 160 K CB 0.900 33.465 32.500 0.107 0.000 1.316 160 K HN 0.714 nan 8.250 nan 0.000 0.447 161 A N 3.320 126.069 122.820 -0.119 0.000 2.454 161 A HA 0.217 4.537 4.320 0.000 0.000 0.260 161 A C 0.332 177.729 177.584 -0.310 0.000 1.106 161 A CA -0.061 51.658 52.037 -0.531 0.000 0.780 161 A CB 0.156 18.942 19.000 -0.358 0.000 1.044 161 A HN 0.817 nan 8.150 nan 0.000 0.498 162 T N -0.323 114.018 114.554 -0.354 0.000 2.773 162 T HA 0.527 4.877 4.350 0.000 0.000 0.278 162 T C 0.394 175.006 174.700 -0.147 0.000 1.011 162 T CA -0.698 61.304 62.100 -0.163 0.000 1.014 162 T CB 1.293 70.115 68.868 -0.076 0.000 1.293 162 T HN 0.459 nan 8.240 nan 0.000 0.554 163 K N 0.230 120.591 120.400 -0.066 0.000 2.358 163 K HA 0.337 4.657 4.320 0.000 0.000 0.197 163 K C 0.508 177.108 176.600 -0.000 0.000 1.025 163 K CA -0.064 56.199 56.287 -0.039 0.000 1.104 163 K CB 0.395 32.882 32.500 -0.023 0.000 0.855 163 K HN 0.564 nan 8.250 nan 0.000 0.531 164 V N -2.158 117.770 119.914 0.025 0.000 3.096 164 V HA 0.303 4.423 4.120 0.000 0.000 0.319 164 V C 0.436 176.605 176.094 0.125 0.000 1.103 164 V CA -0.769 61.594 62.300 0.105 0.000 1.016 164 V CB 1.648 33.572 31.823 0.168 0.000 1.090 164 V HN -0.174 nan 8.190 nan 0.000 0.449 165 D N 0.927 121.455 120.400 0.213 0.000 2.224 165 D HA 0.354 4.994 4.640 0.000 0.000 0.205 165 D C 0.871 177.208 176.300 0.062 0.000 0.965 165 D CA 2.116 56.199 54.000 0.138 0.000 0.852 165 D CB 0.381 41.276 40.800 0.158 0.000 0.947 165 D HN 1.070 nan 8.370 nan 0.000 0.494 166 G N -1.607 107.208 108.800 0.024 0.000 2.498 166 G HA2 0.218 4.178 3.960 0.000 0.000 0.181 166 G HA3 0.218 4.178 3.960 0.000 0.000 0.181 166 G C -1.568 173.328 174.900 -0.006 0.000 1.169 166 G CA -0.451 44.645 45.100 -0.007 0.000 0.992 166 G HN -0.083 nan 8.290 nan 0.000 0.490 167 V N 1.413 121.319 119.914 -0.013 0.000 2.383 167 V HA 0.550 4.670 4.120 0.000 0.000 0.275 167 V C -0.821 175.311 176.094 0.063 0.000 1.036 167 V CA -0.354 62.004 62.300 0.098 0.000 0.889 167 V CB 0.408 32.315 31.823 0.140 0.000 0.985 167 V HN 0.482 nan 8.190 nan 0.000 0.459 168 Y N 2.270 122.671 120.300 0.170 0.000 2.419 168 Y HA 0.250 4.800 4.550 0.000 0.000 0.328 168 Y C 1.458 177.461 175.900 0.171 0.000 1.162 168 Y CA -0.615 57.540 58.100 0.093 0.000 1.174 168 Y CB 1.032 39.508 38.460 0.028 0.000 1.228 168 Y HN 0.833 nan 8.280 nan 0.000 0.473 169 D N -0.322 120.166 120.400 0.148 0.000 2.149 169 D HA -0.152 4.488 4.640 0.000 0.000 0.198 169 D C 0.600 177.004 176.300 0.174 0.000 0.990 169 D CA 1.446 55.563 54.000 0.195 0.000 0.839 169 D CB 0.151 40.947 40.800 -0.008 0.000 0.948 169 D HN 0.370 nan 8.370 nan 0.000 0.460 179 K N 1.232 121.709 120.400 0.127 0.000 2.240 179 K HA 0.458 4.778 4.320 0.000 0.000 0.271 179 K C -0.993 175.516 176.600 -0.151 0.000 1.018 179 K CA -0.766 55.521 56.287 -0.000 0.000 0.874 179 K CB 1.707 34.130 32.500 -0.129 0.000 1.098 179 K HN 0.586 nan 8.250 nan 0.000 0.458 180 L N 5.049 126.123 121.223 -0.249 0.000 2.315 180 L HA 0.165 4.505 4.340 0.000 0.000 0.283 180 L C -0.938 175.741 176.870 -0.318 0.000 1.089 180 L CA 0.074 54.590 54.840 -0.540 0.000 0.833 180 L CB -0.214 41.539 42.059 -0.510 0.000 1.170 180 L HN 0.401 nan 8.230 nan 0.000 0.442 181 Y N 4.755 124.956 120.300 -0.165 0.000 2.610 181 Y HA -0.036 4.514 4.550 0.000 0.000 0.332 181 Y C 1.400 177.255 175.900 -0.075 0.000 1.201 181 Y CA 0.354 58.407 58.100 -0.078 0.000 1.465 181 Y CB 0.669 39.104 38.460 -0.042 0.000 1.283 181 Y HN 0.661 nan 8.280 nan 0.000 0.563 182 K N 1.439 121.911 120.400 0.120 0.000 2.168 182 K HA 0.090 4.410 4.320 0.000 0.000 0.201 182 K C -0.330 176.312 176.600 0.070 0.000 1.049 182 K CA 0.628 56.953 56.287 0.064 0.000 0.974 182 K CB 0.374 32.897 32.500 0.038 0.000 0.792 182 K HN 0.639 nan 8.250 nan 0.000 0.463 183 N N 0.471 119.221 118.700 0.084 0.000 2.310 183 N HA 0.326 5.066 4.740 0.000 0.000 0.292 183 N C -1.551 173.973 175.510 0.023 0.000 1.049 183 N CA -0.437 52.640 53.050 0.044 0.000 0.849 183 N CB 2.306 40.813 38.487 0.034 0.000 1.532 183 N HN -0.041 nan 8.380 nan 0.000 0.479 184 L N 0.718 121.924 121.223 -0.027 0.000 2.409 184 L HA 0.478 4.819 4.340 0.000 0.000 0.262 184 L C 0.453 177.275 176.870 -0.080 0.000 0.992 184 L CA -0.739 54.057 54.840 -0.073 0.000 0.817 184 L CB 2.125 44.102 42.059 -0.136 0.000 1.350 184 L HN 0.565 nan 8.230 nan 0.000 0.411 185 S N -0.269 115.403 115.700 -0.046 0.000 2.672 185 S HA 0.355 4.825 4.470 0.000 0.000 0.276 185 S C 0.867 175.468 174.600 0.002 0.000 1.207 185 S CA -0.460 57.696 58.200 -0.073 0.000 1.002 185 S CB 0.590 63.826 63.200 0.059 0.000 0.998 185 S HN 0.512 nan 8.310 nan 0.000 0.542 186 Y N 0.800 121.191 120.300 0.151 0.000 2.128 186 Y HA -0.117 4.434 4.550 0.000 0.000 0.284 186 Y C 2.938 179.022 175.900 0.306 0.000 1.154 186 Y CA 1.355 59.619 58.100 0.272 0.000 1.149 186 Y CB -1.010 37.483 38.460 0.055 0.000 0.976 186 Y HN 0.823 nan 8.280 nan 0.000 0.505 187 A N 0.392 123.427 122.820 0.359 0.000 1.917 187 A HA -0.273 4.047 4.320 0.000 0.000 0.219 187 A C 2.041 179.720 177.584 0.158 0.000 1.182 187 A CA 2.101 54.289 52.037 0.251 0.000 0.633 187 A CB -0.728 18.423 19.000 0.252 0.000 0.819 187 A HN 0.558 nan 8.150 nan 0.000 0.448 188 E N -0.573 119.699 120.200 0.120 0.000 2.051 188 E HA -0.138 4.212 4.350 0.000 0.000 0.192 188 E C 2.031 178.623 176.600 -0.013 0.000 0.991 188 E CA 1.317 57.736 56.400 0.031 0.000 0.799 188 E CB -0.303 29.387 29.700 -0.017 0.000 0.748 188 E HN 0.382 nan 8.360 nan 0.000 0.449 189 V N 1.429 121.357 119.914 0.023 0.000 2.282 189 V HA -0.300 3.820 4.120 0.000 0.000 0.249 189 V C 2.223 178.251 176.094 -0.109 0.000 1.057 189 V CA 1.775 64.044 62.300 -0.051 0.000 1.032 189 V CB -0.393 31.447 31.823 0.028 0.000 0.645 189 V HN 0.273 nan 8.190 nan 0.000 0.447 190 I N -0.628 119.908 120.570 -0.056 0.000 2.233 190 I HA -0.190 3.980 4.170 0.000 0.000 0.243 190 I C 2.355 178.456 176.117 -0.026 0.000 1.093 190 I CA 1.520 62.780 61.300 -0.067 0.000 1.380 190 I CB -0.536 37.471 38.000 0.012 0.000 1.067 190 I HN 0.318 nan 8.210 nan 0.000 0.413 191 D N 1.383 121.787 120.400 0.006 0.000 2.104 191 D HA -0.192 4.448 4.640 0.000 0.000 0.194 191 D C 1.814 178.111 176.300 -0.006 0.000 0.994 191 D CA 1.442 55.446 54.000 0.006 0.000 0.830 191 D CB -0.054 40.756 40.800 0.018 0.000 0.959 191 D HN 0.379 nan 8.370 nan 0.000 0.452 192 K N 0.599 120.986 120.400 -0.021 0.000 2.444 192 K HA 0.044 4.364 4.320 0.000 0.000 0.193 192 K C -0.107 176.483 176.600 -0.015 0.000 1.024 192 K CA -0.020 56.260 56.287 -0.012 0.000 1.077 192 K CB 0.380 32.864 32.500 -0.025 0.000 0.833 192 K HN 0.111 nan 8.250 nan 0.000 0.517 193 E N 1.129 121.306 120.200 -0.039 0.000 2.328 193 E HA -0.216 4.134 4.350 0.000 0.000 0.233 193 E C -0.751 175.823 176.600 -0.043 0.000 1.219 193 E CA 0.149 56.520 56.400 -0.049 0.000 0.717 193 E CB -1.729 27.956 29.700 -0.026 0.000 1.210 193 E HN 0.352 nan 8.360 nan 0.000 0.381 194 L N 0.630 121.817 121.223 -0.060 0.000 2.436 194 L HA 0.247 4.587 4.340 0.000 0.000 0.265 194 L C 0.715 177.552 176.870 -0.055 0.000 1.168 194 L CA -0.446 54.376 54.840 -0.030 0.000 0.815 194 L CB 0.344 42.379 42.059 -0.041 0.000 1.109 194 L HN -0.002 nan 8.230 nan 0.000 0.462 195 K N 1.456 121.852 120.400 -0.008 0.000 2.253 195 K HA 0.437 4.757 4.320 0.000 0.000 0.277 195 K C -0.306 176.305 176.600 0.018 0.000 1.053 195 K CA -0.639 55.641 56.287 -0.013 0.000 0.892 195 K CB 1.534 34.038 32.500 0.006 0.000 1.102 195 K HN 0.298 nan 8.250 nan 0.000 0.469 196 V N 2.323 122.242 119.914 0.009 0.000 3.001 196 V HA 0.306 4.426 4.120 0.000 0.000 0.228 196 V C 0.521 176.676 176.094 0.101 0.000 1.204 196 V CA 0.723 63.072 62.300 0.081 0.000 1.247 196 V CB -0.259 31.654 31.823 0.150 0.000 1.093 196 V HN 0.916 nan 8.190 nan 0.000 0.504 197 M N -0.163 119.505 119.600 0.114 0.000 2.779 197 M HA 0.540 5.020 4.480 0.000 0.000 0.277 197 M C -1.707 174.646 176.300 0.088 0.000 1.284 197 M CA -0.907 54.464 55.300 0.119 0.000 0.801 197 M CB 1.471 34.173 32.600 0.170 0.000 1.712 197 M HN 0.245 nan 8.290 nan 0.000 0.453 198 D N 1.125 121.580 120.400 0.090 0.000 2.382 198 D HA 0.051 4.691 4.640 0.000 0.000 0.240 198 D C 0.764 177.128 176.300 0.107 0.000 1.146 198 D CA -0.429 53.615 54.000 0.073 0.000 0.897 198 D CB 1.698 42.543 40.800 0.074 0.000 1.197 198 D HN 0.685 nan 8.370 nan 0.000 0.432 199 L N 2.495 123.760 121.223 0.071 0.000 2.079 199 L HA -0.249 4.091 4.340 0.000 0.000 0.210 199 L C 2.538 179.498 176.870 0.149 0.000 1.081 199 L CA 2.449 57.345 54.840 0.093 0.000 0.752 199 L CB -1.035 41.049 42.059 0.042 0.000 0.896 199 L HN 0.687 nan 8.230 nan 0.000 0.433 200 S N -0.527 115.248 115.700 0.125 0.000 2.348 200 S HA -0.198 4.272 4.470 0.000 0.000 0.221 200 S C 2.156 176.836 174.600 0.132 0.000 1.033 200 S CA 1.191 59.471 58.200 0.133 0.000 1.010 200 S CB -1.081 62.218 63.200 0.166 0.000 0.891 200 S HN 0.531 nan 8.310 nan 0.000 0.442 201 A N 1.115 124.021 122.820 0.144 0.000 1.877 201 A HA 0.047 4.367 4.320 0.000 0.000 0.216 201 A C 2.083 179.743 177.584 0.126 0.000 1.186 201 A CA 1.576 53.686 52.037 0.121 0.000 0.620 201 A CB -1.294 17.783 19.000 0.128 0.000 0.822 201 A HN 0.637 nan 8.150 nan 0.000 0.443 202 F N 1.248 121.219 119.950 0.034 0.000 2.171 202 F HA -0.156 4.371 4.527 0.000 0.000 0.300 202 F C 2.471 178.253 175.800 -0.030 0.000 1.090 202 F CA 2.225 60.243 58.000 0.031 0.000 1.293 202 F CB -0.421 38.610 39.000 0.051 0.000 1.013 202 F HN 0.208 nan 8.300 nan 0.000 0.486 203 T N 0.994 115.633 114.554 0.143 0.000 2.777 203 T HA -0.183 4.167 4.350 0.000 0.000 0.266 203 T C 1.855 176.506 174.700 -0.082 0.000 1.040 203 T CA 1.447 63.561 62.100 0.022 0.000 1.141 203 T CB -0.514 68.402 68.868 0.079 0.000 0.868 203 T HN 0.229 nan 8.240 nan 0.000 0.444 204 L N 1.251 122.458 121.223 -0.026 0.000 2.046 204 L HA 0.069 4.409 4.340 0.000 0.000 0.208 204 L C 2.618 179.468 176.870 -0.032 0.000 1.077 204 L CA 1.799 56.642 54.840 0.005 0.000 0.747 204 L CB -0.851 41.206 42.059 -0.004 0.000 0.896 204 L HN 0.218 nan 8.230 nan 0.000 0.432 205 A N -0.484 122.252 122.820 -0.140 0.000 1.902 205 A HA -0.257 4.063 4.320 0.000 0.000 0.217 205 A C 2.524 179.848 177.584 -0.434 0.000 1.181 205 A CA 1.869 53.788 52.037 -0.196 0.000 0.623 205 A CB -0.660 18.238 19.000 -0.169 0.000 0.818 205 A HN 0.500 nan 8.150 nan 0.000 0.443 206 R N -0.344 119.686 120.500 -0.783 0.000 2.073 206 R HA -0.159 4.181 4.340 0.000 0.000 0.234 206 R C 1.225 177.144 176.300 -0.635 0.000 1.134 206 R CA 1.858 57.213 56.100 -1.243 0.000 0.952 206 R CB -0.336 29.336 30.300 -1.047 0.000 0.850 206 R HN 0.420 nan 8.270 nan 0.000 0.433 207 D N -0.719 119.455 120.400 -0.377 0.000 2.264 207 D HA -0.107 4.533 4.640 0.000 0.000 0.208 207 D C 0.945 176.992 176.300 -0.422 0.000 0.966 207 D CA 1.234 55.028 54.000 -0.342 0.000 0.864 207 D CB -0.049 40.566 40.800 -0.307 0.000 0.933 207 D HN 0.496 nan 8.370 nan 0.000 0.499 208 H N -1.314 117.636 119.070 -0.201 0.000 2.652 208 H HA 0.339 4.895 4.556 0.000 0.000 0.274 208 H C 1.325 176.589 175.328 -0.106 0.000 1.021 208 H CA 0.394 56.361 56.048 -0.135 0.000 1.187 208 H CB 0.747 30.440 29.762 -0.116 0.000 1.505 208 H HN 0.076 nan 8.280 nan 0.000 0.530 209 G N 1.404 110.168 108.800 -0.061 0.000 2.225 209 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 209 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 209 G C 0.278 175.252 174.900 0.123 0.000 1.024 209 G CA 0.402 45.534 45.100 0.053 0.000 0.784 209 G HN 0.284 nan 8.290 nan 0.000 0.507 210 M N 2.005 121.655 119.600 0.083 0.000 2.251 210 M HA 0.447 4.927 4.480 0.000 0.000 0.346 210 M C -1.716 174.672 176.300 0.147 0.000 1.499 210 M CA -2.635 52.713 55.300 0.079 0.000 1.128 210 M CB 0.478 33.090 32.600 0.019 0.000 1.809 210 M HN 0.088 nan 8.290 nan 0.000 0.464 211 P HA 0.374 nan 4.420 nan 0.000 0.277 211 P C -1.154 176.176 177.300 0.050 0.000 1.240 211 P CA -0.096 63.052 63.100 0.081 0.000 0.798 211 P CB 0.644 32.380 31.700 0.060 0.000 0.979 212 I N 1.884 122.486 120.570 0.053 0.000 2.465 212 I HA 0.419 4.589 4.170 0.000 0.000 0.291 212 I C 0.522 176.682 176.117 0.072 0.000 1.014 212 I CA -0.768 60.572 61.300 0.065 0.000 1.093 212 I CB 2.033 40.097 38.000 0.106 0.000 1.267 212 I HN 0.020 nan 8.210 nan 0.000 0.431 213 R N 5.017 125.567 120.500 0.084 0.000 2.343 213 R HA 0.564 4.904 4.340 0.000 0.000 0.320 213 R C -1.174 175.260 176.300 0.223 0.000 0.956 213 R CA -0.814 55.362 56.100 0.127 0.000 0.836 213 R CB 2.154 32.507 30.300 0.088 0.000 1.151 213 R HN 0.335 nan 8.270 nan 0.000 0.450 214 V N 5.968 126.006 119.914 0.208 0.000 2.383 214 V HA 0.474 4.594 4.120 0.000 0.000 0.275 214 V C -0.139 176.122 176.094 0.279 0.000 1.036 214 V CA -0.417 62.009 62.300 0.210 0.000 0.889 214 V CB 0.376 32.278 31.823 0.131 0.000 0.985 214 V HN 0.687 nan 8.190 nan 0.000 0.459 215 F N 2.450 122.428 119.950 0.047 0.000 2.715 215 F HA 0.651 5.178 4.527 0.000 0.000 0.318 215 F C -0.596 175.234 175.800 0.050 0.000 1.141 215 F CA -1.241 56.786 58.000 0.045 0.000 0.950 215 F CB 1.915 40.941 39.000 0.044 0.000 1.374 215 F HN 0.246 nan 8.300 nan 0.000 0.477 216 N N 2.189 120.885 118.700 -0.008 0.000 2.558 216 N HA 0.165 4.905 4.740 0.000 0.000 0.233 216 N C 0.265 175.708 175.510 -0.113 0.000 1.038 216 N CA -0.318 52.674 53.050 -0.096 0.000 0.934 216 N CB 1.276 39.792 38.487 0.048 0.000 1.175 216 N HN 0.929 nan 8.380 nan 0.000 0.512 217 M N 2.732 122.108 119.600 -0.373 0.000 2.254 217 M HA 0.171 4.651 4.480 0.000 0.000 0.265 217 M C 1.644 177.935 176.300 -0.015 0.000 1.066 217 M CA 1.355 56.552 55.300 -0.171 0.000 1.123 217 M CB -0.406 32.035 32.600 -0.265 0.000 1.388 217 M HN 0.476 nan 8.290 nan 0.000 0.425 218 G N -0.166 108.609 108.800 -0.041 0.000 2.559 218 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 218 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 218 G C 0.540 175.455 174.900 0.024 0.000 1.126 218 G CA 0.140 45.238 45.100 -0.004 0.000 0.778 218 G HN 0.384 nan 8.290 nan 0.000 0.543 219 K N 1.716 122.143 120.400 0.045 0.000 2.219 219 K HA 0.249 4.569 4.320 0.000 0.000 0.280 219 K C -2.443 174.204 176.600 0.078 0.000 1.104 219 K CA -1.712 54.613 56.287 0.063 0.000 0.925 219 K CB 1.116 33.664 32.500 0.080 0.000 1.261 219 K HN 0.020 nan 8.250 nan 0.000 0.445 220 P HA -0.115 nan 4.420 nan 0.000 0.263 220 P C 0.764 178.103 177.300 0.065 0.000 1.175 220 P CA 0.946 64.083 63.100 0.061 0.000 0.761 220 P CB 0.694 32.420 31.700 0.043 0.000 0.794 221 G N 2.394 111.236 108.800 0.069 0.000 2.268 221 G HA2 -0.350 3.610 3.960 0.000 0.000 0.240 221 G HA3 -0.350 3.610 3.960 0.000 0.000 0.240 221 G C 1.234 176.176 174.900 0.070 0.000 1.010 221 G CA 0.483 45.618 45.100 0.058 0.000 0.618 221 G HN 0.684 nan 8.290 nan 0.000 0.516 222 A N -0.070 122.821 122.820 0.117 0.000 1.972 222 A HA 0.327 4.647 4.320 0.000 0.000 0.219 222 A C 2.346 179.979 177.584 0.081 0.000 1.169 222 A CA 2.267 54.397 52.037 0.154 0.000 0.635 222 A CB -0.239 18.928 19.000 0.278 0.000 0.810 222 A HN 1.349 nan 8.150 nan 0.000 0.446 223 L N -0.245 121.044 121.223 0.110 0.000 2.027 223 L HA -0.059 4.281 4.340 0.000 0.000 0.206 223 L C 2.362 179.166 176.870 -0.110 0.000 1.074 223 L CA 2.248 57.045 54.840 -0.071 0.000 0.745 223 L CB -0.637 41.490 42.059 0.114 0.000 0.898 223 L HN 0.424 nan 8.230 nan 0.000 0.433 224 R N -0.922 119.563 120.500 -0.025 0.000 2.081 224 R HA -0.176 4.164 4.340 0.000 0.000 0.235 224 R C 2.299 178.577 176.300 -0.035 0.000 1.131 224 R CA 1.840 57.928 56.100 -0.021 0.000 0.960 224 R CB -0.191 30.110 30.300 0.001 0.000 0.856 224 R HN 0.567 nan 8.270 nan 0.000 0.436 225 Q N -0.384 119.397 119.800 -0.032 0.000 2.061 225 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 225 Q C 2.155 178.117 176.000 -0.063 0.000 0.984 225 Q CA 1.815 57.599 55.803 -0.033 0.000 0.846 225 Q CB -0.014 28.720 28.738 -0.007 0.000 0.902 225 Q HN 0.195 nan 8.270 nan 0.000 0.421 226 V N 0.109 119.942 119.914 -0.134 0.000 2.332 226 V HA -0.223 3.897 4.120 0.000 0.000 0.248 226 V C 2.109 178.181 176.094 -0.038 0.000 1.055 226 V CA 1.473 63.669 62.300 -0.174 0.000 1.038 226 V CB -0.307 31.194 31.823 -0.536 0.000 0.651 226 V HN 0.205 nan 8.190 nan 0.000 0.450 227 V N 0.529 120.424 119.914 -0.031 0.000 2.871 227 V HA -0.116 4.004 4.120 0.000 0.000 0.256 227 V C 2.255 178.341 176.094 -0.013 0.000 1.082 227 V CA 2.063 64.416 62.300 0.090 0.000 1.105 227 V CB -0.498 31.365 31.823 0.066 0.000 0.713 227 V HN 0.820 nan 8.190 nan 0.000 0.473 228 T N -3.229 111.295 114.554 -0.049 0.000 3.054 228 T HA 0.506 4.856 4.350 0.000 0.000 0.255 228 T C 0.580 175.228 174.700 -0.087 0.000 1.035 228 T CA 0.456 62.513 62.100 -0.072 0.000 0.941 228 T CB 0.709 69.551 68.868 -0.044 0.000 1.026 228 T HN 0.483 nan 8.240 nan 0.000 0.533 229 G N -0.485 108.264 108.800 -0.085 0.000 2.660 229 G HA2 0.473 4.433 3.960 0.000 0.000 0.290 229 G HA3 0.473 4.433 3.960 0.000 0.000 0.290 229 G C -0.048 174.813 174.900 -0.065 0.000 1.432 229 G CA -0.371 44.684 45.100 -0.075 0.000 0.807 229 G HN -0.096 nan 8.290 nan 0.000 0.485 230 T N 0.181 114.704 114.554 -0.051 0.000 3.065 230 T HA 0.093 4.443 4.350 0.000 0.000 0.252 230 T C 1.798 176.494 174.700 -0.007 0.000 1.099 230 T CA 0.820 62.902 62.100 -0.030 0.000 1.063 230 T CB 0.083 68.930 68.868 -0.035 0.000 0.948 230 T HN 0.427 nan 8.240 nan 0.000 0.506 231 E N 0.953 121.147 120.200 -0.009 0.000 2.122 231 E HA 0.077 4.427 4.350 0.000 0.000 0.190 231 E C 0.722 177.330 176.600 0.013 0.000 0.977 231 E CA 0.464 56.865 56.400 0.001 0.000 0.820 231 E CB 0.084 29.783 29.700 -0.002 0.000 0.770 231 E HN 0.324 nan 8.360 nan 0.000 0.462 232 E N 1.034 121.243 120.200 0.015 0.000 2.324 232 E HA 0.299 4.649 4.350 0.000 0.000 0.271 232 E C 0.658 177.295 176.600 0.062 0.000 1.028 232 E CA 0.447 56.870 56.400 0.038 0.000 0.890 232 E CB 0.723 30.442 29.700 0.032 0.000 1.004 232 E HN 0.261 nan 8.360 nan 0.000 0.431 233 G N 3.442 112.290 108.800 0.079 0.000 2.642 233 G HA2 -0.228 3.732 3.960 0.000 0.000 0.231 233 G HA3 -0.228 3.732 3.960 0.000 0.000 0.231 233 G C -0.464 174.474 174.900 0.064 0.000 1.338 233 G CA -0.185 44.975 45.100 0.100 0.000 0.883 233 G HN 0.529 nan 8.290 nan 0.000 0.570 234 T N 1.194 115.797 114.554 0.081 0.000 2.779 234 T HA 0.648 4.998 4.350 0.000 0.000 0.280 234 T C 0.141 174.888 174.700 0.078 0.000 0.987 234 T CA 0.216 62.358 62.100 0.070 0.000 0.966 234 T CB 1.530 70.440 68.868 0.070 0.000 0.933 234 T HN 0.769 nan 8.240 nan 0.000 0.442 235 T N 3.794 118.383 114.554 0.058 0.000 2.799 235 T HA 0.567 4.917 4.350 0.000 0.000 0.286 235 T C -0.112 174.591 174.700 0.006 0.000 0.973 235 T CA -0.454 61.672 62.100 0.043 0.000 1.035 235 T CB 0.328 69.218 68.868 0.036 0.000 0.932 235 T HN 0.329 nan 8.240 nan 0.000 0.469 236 I N 3.957 124.518 120.570 -0.015 0.000 2.382 236 I HA 0.537 4.707 4.170 0.000 0.000 0.286 236 I C 0.310 176.258 176.117 -0.281 0.000 1.002 236 I CA -0.367 60.871 61.300 -0.104 0.000 1.135 236 I CB 0.942 38.951 38.000 0.015 0.000 1.288 236 I HN 0.888 nan 8.210 nan 0.000 0.448 237 C N 1.645 120.662 119.300 -0.473 0.000 3.336 237 C HA 0.659 5.119 4.460 0.000 0.000 0.339 237 C C -0.205 174.345 174.990 -0.733 0.000 1.468 237 C CA -1.055 57.613 59.018 -0.584 0.000 1.287 237 C CB 1.207 28.844 27.740 -0.172 0.000 1.682 237 C HN 0.812 nan 8.230 nan 0.000 0.451 238 E N 0.586 120.614 120.200 -0.287 0.000 2.384 238 E HA 0.441 4.791 4.350 0.000 0.000 0.266 238 E C 0.736 177.359 176.600 0.039 0.000 1.012 238 E CA 0.499 56.922 56.400 0.038 0.000 0.901 238 E CB 0.715 30.540 29.700 0.208 0.000 0.967 238 E HN 0.969 nan 8.360 nan 0.000 0.435 239 G N 2.387 111.236 108.800 0.082 0.000 2.527 239 G HA2 -0.086 3.874 3.960 0.000 0.000 0.248 239 G HA3 -0.086 3.874 3.960 0.000 0.000 0.248 239 G C 0.750 175.623 174.900 -0.044 0.000 1.231 239 G CA -0.084 45.036 45.100 0.034 0.000 0.838 239 G HN 0.897 nan 8.290 nan 0.000 0.570 240 H N 0.251 119.334 119.070 0.021 0.000 2.521 240 H HA -0.121 4.436 4.556 0.000 0.000 0.286 240 H C 0.957 176.276 175.328 -0.015 0.000 1.034 240 H CA 1.328 57.391 56.048 0.026 0.000 1.278 240 H CB -0.298 29.495 29.762 0.052 0.000 1.386 240 H HN 0.720 nan 8.280 nan 0.000 0.567 241 H N -0.476 118.164 119.070 -0.718 0.000 2.727 241 H HA 0.167 4.723 4.556 0.000 0.000 0.312 241 H C -0.074 174.945 175.328 -0.515 0.000 1.204 241 H CA -0.329 55.342 56.048 -0.628 0.000 1.122 241 H CB -0.321 29.010 29.762 -0.717 0.000 1.453 241 H HN 0.410 nan 8.280 nan 0.000 0.514 242 H N -0.506 118.458 119.070 -0.177 0.000 2.735 242 H HA 0.227 4.784 4.556 0.000 0.000 0.250 242 H C 0.328 175.541 175.328 -0.190 0.000 0.948 242 H CA 0.088 56.038 56.048 -0.163 0.000 1.137 242 H CB 1.161 30.858 29.762 -0.108 0.000 1.440 242 H HN 0.467 nan 8.280 nan 0.000 0.444 243 H N 0.000 119.118 119.070 0.080 0.000 2.539 243 H HA 0.000 4.556 4.556 0.000 0.000 0.296 243 H CA 0.000 56.081 56.048 0.055 0.000 1.023 243 H CB 0.000 29.791 29.762 0.047 0.000 1.292 243 H HN 0.000 nan 8.280 nan 0.000 0.496