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 1l6m_1_A DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.703 174.700 0.004 0.000 1.109 4 T CA 0.000 62.101 62.100 0.002 0.000 1.349 4 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 5 S N 1.904 117.603 115.700 -0.001 0.000 2.649 5 S HA 0.581 5.051 4.470 0.000 0.000 0.274 5 S C -2.287 172.302 174.600 -0.019 0.000 1.176 5 S CA -0.653 57.547 58.200 0.000 0.000 0.988 5 S CB 1.130 64.335 63.200 0.008 0.000 1.071 5 S HN 0.590 nan 8.310 nan 0.000 0.478 6 D N 3.601 123.991 120.400 -0.016 0.000 2.308 6 D HA 0.575 5.215 4.640 0.000 0.000 0.242 6 D C -0.611 175.661 176.300 -0.047 0.000 1.059 6 D CA -0.062 53.921 54.000 -0.028 0.000 0.830 6 D CB 1.438 42.230 40.800 -0.013 0.000 1.161 6 D HN 0.488 nan 8.370 nan 0.000 0.494 7 L N 1.943 123.119 121.223 -0.078 0.000 2.381 7 L HA 0.510 4.850 4.340 0.000 0.000 0.268 7 L C 0.087 176.907 176.870 -0.083 0.000 0.997 7 L CA -1.049 53.724 54.840 -0.111 0.000 0.818 7 L CB 2.223 44.169 42.059 -0.189 0.000 1.310 7 L HN 0.184 nan 8.230 nan 0.000 0.416 8 I N 3.753 124.263 120.570 -0.100 0.000 2.618 8 I HA 0.079 4.249 4.170 0.000 0.000 0.284 8 I C -1.818 174.348 176.117 0.080 0.000 1.146 8 I CA -1.315 59.966 61.300 -0.032 0.000 1.425 8 I CB 0.640 38.593 38.000 -0.079 0.000 1.383 8 I HN 0.308 nan 8.210 nan 0.000 0.562 9 P HA 0.008 nan 4.420 nan 0.000 0.267 9 P C -0.715 176.630 177.300 0.076 0.000 1.201 9 P CA -0.285 62.837 63.100 0.036 0.000 0.775 9 P CB 0.448 32.132 31.700 -0.026 0.000 0.854 10 A N 3.716 126.519 122.820 -0.028 0.000 2.425 10 A HA 0.445 4.765 4.320 0.000 0.000 0.249 10 A C -1.880 175.445 177.584 -0.430 0.000 1.084 10 A CA -1.067 50.753 52.037 -0.362 0.000 0.781 10 A CB -0.963 17.974 19.000 -0.105 0.000 1.019 10 A HN 0.449 nan 8.150 nan 0.000 0.490 11 P HA 0.313 nan 4.420 nan 0.000 0.276 11 P C -2.720 174.406 177.300 -0.289 0.000 1.244 11 P CA -1.265 61.584 63.100 -0.418 0.000 0.801 11 P CB 0.154 31.549 31.700 -0.509 0.000 1.006 12 P HA 0.089 nan 4.420 nan 0.000 0.271 12 P C 0.910 178.090 177.300 -0.200 0.000 1.218 12 P CA -0.354 62.649 63.100 -0.161 0.000 0.780 12 P CB 0.627 32.253 31.700 -0.124 0.000 0.901 13 L N 2.316 123.443 121.223 -0.159 0.000 2.450 13 L HA -0.146 4.194 4.340 0.000 0.000 0.224 13 L C 2.557 179.321 176.870 -0.177 0.000 1.149 13 L CA 1.851 56.576 54.840 -0.191 0.000 0.816 13 L CB -2.001 39.989 42.059 -0.114 0.000 0.932 13 L HN 0.510 nan 8.230 nan 0.000 0.449 14 S N -0.882 114.735 115.700 -0.139 0.000 2.419 14 S HA -0.186 4.284 4.470 0.000 0.000 0.233 14 S C 1.672 176.203 174.600 -0.115 0.000 1.016 14 S CA 0.862 58.996 58.200 -0.109 0.000 0.974 14 S CB -0.272 62.877 63.200 -0.086 0.000 0.786 14 S HN 0.496 nan 8.310 nan 0.000 0.492 15 K N 0.785 121.092 120.400 -0.155 0.000 2.437 15 K HA 0.287 4.607 4.320 0.000 0.000 0.198 15 K C -0.800 175.722 176.600 -0.130 0.000 1.024 15 K CA -0.047 56.157 56.287 -0.139 0.000 1.148 15 K CB 0.744 33.134 32.500 -0.182 0.000 0.860 15 K HN 0.234 nan 8.250 nan 0.000 0.515 16 V N 3.269 123.070 119.914 -0.187 0.000 2.325 16 V HA 0.208 4.328 4.120 0.000 0.000 0.280 16 V C -2.408 173.614 176.094 -0.119 0.000 1.016 16 V CA -2.147 60.049 62.300 -0.174 0.000 0.818 16 V CB 0.942 32.403 31.823 -0.603 0.000 1.019 16 V HN 0.028 nan 8.190 nan 0.000 0.434 17 P HA 0.218 nan 4.420 nan 0.000 0.270 17 P C -0.747 176.490 177.300 -0.105 0.000 1.223 17 P CA -0.282 62.769 63.100 -0.083 0.000 0.785 17 P CB 0.713 32.357 31.700 -0.093 0.000 0.923 18 L N 1.670 122.843 121.223 -0.084 0.000 2.341 18 L HA 0.418 4.758 4.340 0.000 0.000 0.278 18 L C -0.310 176.535 176.870 -0.041 0.000 1.005 18 L CA -0.917 53.875 54.840 -0.080 0.000 0.818 18 L CB 1.632 43.646 42.059 -0.075 0.000 1.259 18 L HN 0.156 nan 8.230 nan 0.000 0.418 19 Q N 2.711 122.497 119.800 -0.022 0.000 2.274 19 Q HA 0.163 4.503 4.340 0.000 0.000 0.280 19 Q C -0.797 175.266 176.000 0.106 0.000 1.047 19 Q CA 0.343 56.178 55.803 0.054 0.000 0.907 19 Q CB 0.737 29.549 28.738 0.124 0.000 1.171 19 Q HN 0.681 nan 8.270 nan 0.000 0.381 20 Q N 2.933 122.789 119.800 0.094 0.000 2.354 20 Q HA 0.240 4.580 4.340 0.000 0.000 0.244 20 Q C -0.318 175.767 176.000 0.143 0.000 0.969 20 Q CA 0.072 55.932 55.803 0.096 0.000 0.885 20 Q CB 0.574 29.349 28.738 0.062 0.000 1.241 20 Q HN 0.756 nan 8.270 nan 0.000 0.461 21 N N 0.057 118.831 118.700 0.124 0.000 2.721 21 N HA -0.248 4.492 4.740 0.000 0.000 0.249 21 N C -1.427 174.186 175.510 0.171 0.000 1.072 21 N CA 0.455 53.577 53.050 0.120 0.000 0.710 21 N CB -1.272 37.262 38.487 0.079 0.000 0.993 21 N HN 0.673 nan 8.380 nan 0.000 0.547 22 F N 0.875 120.888 119.950 0.106 0.000 2.612 22 F HA 0.058 4.585 4.527 0.000 0.000 0.389 22 F C 0.517 176.391 175.800 0.123 0.000 1.055 22 F CA 0.296 58.405 58.000 0.181 0.000 1.232 22 F CB 0.488 39.567 39.000 0.131 0.000 1.044 22 F HN 0.143 nan 8.300 nan 0.000 0.560 23 Q N 6.232 125.571 119.800 -0.768 0.000 2.430 23 Q HA 0.090 4.430 4.340 0.000 0.000 0.245 23 Q C 0.680 176.154 176.000 -0.876 0.000 1.021 23 Q CA -0.336 55.052 55.803 -0.692 0.000 0.867 23 Q CB 1.088 29.366 28.738 -0.766 0.000 1.210 23 Q HN 0.785 nan 8.270 nan 0.000 0.487 24 D N 1.952 122.138 120.400 -0.356 0.000 2.219 24 D HA -0.234 4.406 4.640 0.000 0.000 0.205 24 D C 1.010 177.404 176.300 0.156 0.000 0.970 24 D CA 1.323 55.384 54.000 0.102 0.000 0.851 24 D CB -0.101 40.881 40.800 0.304 0.000 0.943 24 D HN 0.624 nan 8.370 nan 0.000 0.488 25 N N -0.096 118.595 118.700 -0.016 0.000 2.270 25 N HA -0.170 4.570 4.740 0.000 0.000 0.181 25 N C 1.751 177.272 175.510 0.018 0.000 1.016 25 N CA 0.551 53.619 53.050 0.030 0.000 0.870 25 N CB -0.322 38.153 38.487 -0.021 0.000 0.979 25 N HN 0.148 nan 8.380 nan 0.000 0.431 26 Q N -0.959 118.758 119.800 -0.138 0.000 2.389 26 Q HA 0.053 4.393 4.340 0.000 0.000 0.204 26 Q C 0.785 176.904 176.000 0.199 0.000 0.944 26 Q CA 0.450 56.174 55.803 -0.131 0.000 0.908 26 Q CB -0.016 28.422 28.738 -0.500 0.000 1.002 26 Q HN 0.448 nan 8.270 nan 0.000 0.493 27 F N 1.476 121.529 119.950 0.171 0.000 2.780 27 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 27 F C 0.782 176.802 175.800 0.366 0.000 1.146 27 F CA -0.018 58.284 58.000 0.503 0.000 1.428 27 F CB 0.411 39.784 39.000 0.622 0.000 1.115 27 F HN -0.033 nan 8.300 nan 0.000 0.583 28 Q N 0.545 120.561 119.800 0.360 0.000 2.540 28 Q HA 0.355 4.695 4.340 0.000 0.000 0.256 28 Q C 0.760 176.744 176.000 -0.028 0.000 1.084 28 Q CA 0.887 56.835 55.803 0.243 0.000 0.956 28 Q CB 0.123 28.985 28.738 0.207 0.000 1.303 28 Q HN 0.462 nan 8.270 nan 0.000 0.509 29 G N 0.651 109.441 108.800 -0.017 0.000 2.500 29 G HA2 -0.203 3.757 3.960 0.000 0.000 0.209 29 G HA3 -0.203 3.757 3.960 0.000 0.000 0.209 29 G C -1.110 173.652 174.900 -0.231 0.000 1.283 29 G CA -0.708 44.293 45.100 -0.165 0.000 0.960 29 G HN 0.486 nan 8.290 nan 0.000 0.528 30 K N -0.071 120.117 120.400 -0.353 0.000 2.297 30 K HA 0.437 4.757 4.320 0.000 0.000 0.286 30 K C -1.066 175.187 176.600 -0.578 0.000 1.053 30 K CA -0.258 55.798 56.287 -0.385 0.000 0.940 30 K CB 0.455 32.734 32.500 -0.368 0.000 1.019 30 K HN 0.402 nan 8.250 nan 0.000 0.475 31 W N 3.468 124.477 121.300 -0.484 0.000 2.785 31 W HA 0.298 4.958 4.660 -0.000 0.000 0.333 31 W C -0.779 175.414 176.519 -0.544 0.000 1.062 31 W CA -0.782 56.234 57.345 -0.548 0.000 1.233 31 W CB 1.039 29.981 29.460 -0.863 0.000 1.413 31 W HN 0.441 nan 8.180 nan 0.000 0.489 32 Y N 1.475 121.837 120.300 0.103 0.000 2.334 32 Y HA 0.439 4.989 4.550 0.000 0.000 0.328 32 Y C 0.352 176.298 175.900 0.076 0.000 1.130 32 Y CA -1.068 57.051 58.100 0.031 0.000 1.163 32 Y CB 0.999 39.481 38.460 0.036 0.000 1.207 32 Y HN -0.023 nan 8.280 nan 0.000 0.471 33 V N 4.877 124.841 119.914 0.083 0.000 2.338 33 V HA 0.011 4.131 4.120 0.000 0.000 0.255 33 V C 0.721 176.823 176.094 0.014 0.000 1.082 33 V CA -0.057 62.251 62.300 0.013 0.000 0.951 33 V CB 0.455 31.999 31.823 -0.465 0.000 1.102 33 V HN 0.839 nan 8.190 nan 0.000 0.489 34 V N 3.304 123.257 119.914 0.065 0.000 3.506 34 V HA 0.521 4.641 4.120 0.000 0.000 0.263 34 V C 0.806 176.915 176.094 0.026 0.000 1.203 34 V CA 1.130 63.474 62.300 0.075 0.000 1.133 34 V CB 0.159 32.053 31.823 0.118 0.000 0.802 34 V HN 0.714 nan 8.190 nan 0.000 0.459 35 G N 0.183 108.850 108.800 -0.222 0.000 2.638 35 G HA2 0.661 4.621 3.960 0.000 0.000 0.302 35 G HA3 0.661 4.621 3.960 0.000 0.000 0.302 35 G C -1.881 172.815 174.900 -0.339 0.000 1.365 35 G CA -0.580 44.196 45.100 -0.540 0.000 0.987 35 G HN 0.231 nan 8.290 nan 0.000 0.495 36 L N 1.147 122.326 121.223 -0.074 0.000 2.505 36 L HA 0.749 5.089 4.340 0.000 0.000 0.266 36 L C -0.635 176.337 176.870 0.170 0.000 0.954 36 L CA -0.795 54.116 54.840 0.117 0.000 0.852 36 L CB 1.925 44.020 42.059 0.061 0.000 1.282 36 L HN 0.818 nan 8.230 nan 0.000 0.403 37 A N 2.896 125.839 122.820 0.204 0.000 2.486 37 A HA 0.991 5.311 4.320 0.000 0.000 0.300 37 A C -0.640 176.914 177.584 -0.051 0.000 1.048 37 A CA 0.032 52.081 52.037 0.021 0.000 0.696 37 A CB 2.116 21.028 19.000 -0.147 0.000 1.278 37 A HN 0.855 nan 8.150 nan 0.000 0.405 38 G N 0.290 108.995 108.800 -0.158 0.000 2.466 38 G HA2 0.432 4.392 3.960 0.000 0.000 0.291 38 G HA3 0.432 4.392 3.960 0.000 0.000 0.291 38 G C -0.047 174.562 174.900 -0.485 0.000 1.460 38 G CA 0.036 44.886 45.100 -0.417 0.000 0.791 38 G HN 1.100 nan 8.290 nan 0.000 0.505 39 N N -0.741 117.470 118.700 -0.815 0.000 2.520 39 N HA 0.126 4.867 4.740 0.000 0.000 0.185 39 N C 1.299 176.674 175.510 -0.225 0.000 1.068 39 N CA 1.518 54.215 53.050 -0.589 0.000 0.911 39 N CB 0.204 38.390 38.487 -0.501 0.000 0.961 39 N HN 0.849 nan 8.380 nan 0.000 0.446 40 A N -0.388 122.397 122.820 -0.059 0.000 2.545 40 A HA 0.365 4.685 4.320 0.000 0.000 0.263 40 A C -0.023 177.599 177.584 0.063 0.000 1.202 40 A CA -0.456 51.631 52.037 0.083 0.000 0.959 40 A CB 0.351 19.451 19.000 0.167 0.000 1.124 40 A HN 0.106 nan 8.150 nan 0.000 0.543 41 I N 1.121 121.737 120.570 0.076 0.000 2.342 41 I HA 0.406 4.576 4.170 0.000 0.000 0.291 41 I C -0.788 175.347 176.117 0.029 0.000 1.010 41 I CA -0.734 60.587 61.300 0.035 0.000 1.308 41 I CB 1.103 39.104 38.000 0.002 0.000 1.400 41 I HN 0.092 nan 8.210 nan 0.000 0.488 42 L N 6.649 127.836 121.223 -0.060 0.000 2.409 42 L HA 0.507 4.847 4.340 0.000 0.000 0.272 42 L C 0.459 177.265 176.870 -0.105 0.000 0.980 42 L CA -0.512 54.228 54.840 -0.166 0.000 0.826 42 L CB 1.563 43.528 42.059 -0.158 0.000 1.268 42 L HN 0.710 nan 8.230 nan 0.000 0.407 43 R N 3.328 123.763 120.500 -0.109 0.000 2.435 43 R HA 0.267 4.607 4.340 0.000 0.000 0.325 43 R C 0.181 176.456 176.300 -0.042 0.000 1.149 43 R CA 0.148 56.221 56.100 -0.045 0.000 0.995 43 R CB -0.864 29.425 30.300 -0.017 0.000 1.008 43 R HN 0.715 nan 8.270 nan 0.000 0.470 44 E N 2.361 122.544 120.200 -0.028 0.000 1.941 44 E HA 0.047 4.397 4.350 0.000 0.000 0.275 44 E C -0.774 175.822 176.600 -0.006 0.000 1.113 44 E CA -0.653 55.734 56.400 -0.023 0.000 0.878 44 E CB 0.793 30.477 29.700 -0.026 0.000 1.070 44 E HN 0.540 nan 8.360 nan 0.000 0.399 45 D N 3.429 123.825 120.400 -0.006 0.000 2.389 45 D HA -0.150 4.490 4.640 0.000 0.000 0.221 45 D C 1.442 177.745 176.300 0.006 0.000 0.974 45 D CA 1.548 55.550 54.000 0.003 0.000 0.923 45 D CB 0.367 41.166 40.800 -0.002 0.000 0.892 45 D HN 0.662 nan 8.370 nan 0.000 0.518 46 K N -0.018 120.383 120.400 0.001 0.000 2.274 46 K HA 0.201 4.521 4.320 0.000 0.000 0.219 46 K C 1.044 177.647 176.600 0.005 0.000 1.058 46 K CA 0.989 57.277 56.287 0.002 0.000 0.920 46 K CB -0.851 nan 32.500 nan 0.000 1.124 46 K HN 0.164 nan 8.250 nan 0.000 0.464 47 D N 3.701 124.102 120.400 0.000 0.000 2.479 47 D HA 0.461 5.101 4.640 0.000 0.000 0.218 47 D C -2.479 173.827 176.300 0.010 0.000 1.131 47 D CA -1.671 52.331 54.000 0.003 0.000 0.916 47 D CB 0.169 nan 40.800 nan 0.000 1.022 47 D HN 0.388 nan 8.370 nan 0.000 0.515 48 P HA 0.229 nan 4.420 nan 0.000 0.275 48 P C -0.034 177.294 177.300 0.047 0.000 1.228 48 P CA -0.369 62.753 63.100 0.037 0.000 0.786 48 P CB 0.967 32.698 31.700 0.051 0.000 0.927 49 Q N 2.172 122.005 119.800 0.054 0.000 2.269 49 Q HA -0.036 4.304 4.340 0.000 0.000 0.300 49 Q C -0.278 175.787 176.000 0.108 0.000 1.070 49 Q CA 0.828 56.675 55.803 0.073 0.000 0.957 49 Q CB 0.112 28.898 28.738 0.080 0.000 1.131 49 Q HN 0.221 nan 8.270 nan 0.000 0.377 50 K N 4.132 124.605 120.400 0.123 0.000 2.205 50 K HA 0.166 4.486 4.320 0.000 0.000 0.279 50 K C 0.035 176.768 176.600 0.222 0.000 1.027 50 K CA -0.437 55.945 56.287 0.159 0.000 0.932 50 K CB 0.861 33.466 32.500 0.175 0.000 1.032 50 K HN 0.697 nan 8.250 nan 0.000 0.466 51 M N 4.083 123.794 119.600 0.184 0.000 2.250 51 M HA -0.025 4.455 4.480 0.000 0.000 0.337 51 M C -0.942 175.517 176.300 0.266 0.000 1.161 51 M CA 0.597 55.999 55.300 0.170 0.000 1.088 51 M CB 0.180 32.847 32.600 0.112 0.000 1.639 51 M HN 0.588 nan 8.290 nan 0.000 0.447 52 Y N 2.454 122.848 120.300 0.156 0.000 2.698 52 Y HA 0.933 5.483 4.550 0.000 0.000 0.332 52 Y C -1.337 174.659 175.900 0.161 0.000 1.119 52 Y CA -1.179 57.003 58.100 0.136 0.000 1.109 52 Y CB 0.804 39.317 38.460 0.090 0.000 1.308 52 Y HN 0.740 nan 8.280 nan 0.000 0.499 53 A N 0.129 123.070 122.820 0.202 0.000 2.479 53 A HA 0.856 5.176 4.320 0.000 0.000 0.296 53 A C -1.279 176.358 177.584 0.088 0.000 1.121 53 A CA -0.835 51.203 52.037 0.002 0.000 0.743 53 A CB 1.562 20.458 19.000 -0.173 0.000 1.323 53 A HN 0.767 nan 8.150 nan 0.000 0.415 54 T N 1.157 115.694 114.554 -0.029 0.000 2.879 54 T HA 0.542 4.892 4.350 0.000 0.000 0.290 54 T C -1.064 173.615 174.700 -0.036 0.000 0.993 54 T CA -0.027 62.077 62.100 0.006 0.000 0.975 54 T CB 0.669 69.589 68.868 0.086 0.000 0.981 54 T HN 0.383 nan 8.240 nan 0.000 0.439 55 I N 3.227 123.747 120.570 -0.084 0.000 2.354 55 I HA 0.403 4.573 4.170 0.000 0.000 0.292 55 I C -0.898 175.129 176.117 -0.150 0.000 0.989 55 I CA -0.722 60.542 61.300 -0.061 0.000 1.188 55 I CB 0.916 38.878 38.000 -0.063 0.000 1.342 55 I HN 0.602 nan 8.210 nan 0.000 0.457 56 Y N 4.840 125.078 120.300 -0.102 0.000 2.334 56 Y HA 0.527 5.077 4.550 0.000 0.000 0.336 56 Y C 0.061 175.996 175.900 0.059 0.000 0.960 56 Y CA -0.687 57.344 58.100 -0.116 0.000 1.164 56 Y CB 1.299 39.616 38.460 -0.237 0.000 1.155 56 Y HN 0.388 nan 8.280 nan 0.000 0.478 57 E N 4.008 124.349 120.200 0.235 0.000 2.199 57 E HA 0.300 4.650 4.350 0.000 0.000 0.265 57 E C -0.794 176.010 176.600 0.341 0.000 0.882 57 E CA -0.783 55.765 56.400 0.247 0.000 0.759 57 E CB 2.607 32.366 29.700 0.098 0.000 1.148 57 E HN 0.673 nan 8.360 nan 0.000 0.412 58 L N 3.080 124.488 121.223 0.309 0.000 2.462 58 L HA 0.064 4.404 4.340 0.000 0.000 0.272 58 L C 1.001 177.913 176.870 0.070 0.000 1.166 58 L CA 0.487 55.401 54.840 0.124 0.000 0.880 58 L CB 0.354 42.444 42.059 0.052 0.000 1.142 58 L HN 0.174 nan 8.230 nan 0.000 0.473 59 K N 2.219 122.644 120.400 0.042 0.000 2.102 59 K HA 0.006 4.326 4.320 0.000 0.000 0.244 59 K C 0.791 177.402 176.600 0.018 0.000 1.021 59 K CA -0.388 55.919 56.287 0.033 0.000 0.913 59 K CB 1.119 33.640 32.500 0.035 0.000 1.062 59 K HN 0.480 nan 8.250 nan 0.000 0.485 60 E N 1.469 121.678 120.200 0.016 0.000 2.118 60 E HA -0.233 4.117 4.350 0.000 0.000 0.195 60 E C 0.943 177.550 176.600 0.012 0.000 0.992 60 E CA 2.132 58.539 56.400 0.012 0.000 0.804 60 E CB -0.049 29.657 29.700 0.010 0.000 0.741 60 E HN 0.607 nan 8.360 nan 0.000 0.458 61 D N -0.439 119.971 120.400 0.017 0.000 2.336 61 D HA -0.103 4.537 4.640 0.000 0.000 0.229 61 D C 0.047 176.361 176.300 0.023 0.000 1.061 61 D CA 0.302 54.315 54.000 0.022 0.000 0.875 61 D CB 0.094 40.911 40.800 0.028 0.000 0.904 61 D HN 0.064 nan 8.370 nan 0.000 0.525 62 K N -1.241 119.164 120.400 0.008 0.000 3.446 62 K HA -0.132 4.188 4.320 0.000 0.000 0.312 62 K C -0.157 176.431 176.600 -0.019 0.000 1.329 62 K CA 0.407 56.684 56.287 -0.016 0.000 0.935 62 K CB -2.745 29.759 32.500 0.007 0.000 1.281 62 K HN 0.257 nan 8.250 nan 0.000 0.457 63 S N -0.416 115.302 115.700 0.030 0.000 2.672 63 S HA 0.600 5.070 4.470 0.000 0.000 0.276 63 S C -0.144 174.508 174.600 0.087 0.000 1.207 63 S CA -0.548 57.718 58.200 0.110 0.000 1.002 63 S CB 0.643 63.925 63.200 0.136 0.000 0.998 63 S HN 0.189 nan 8.310 nan 0.000 0.542 64 Y N 1.106 121.502 120.300 0.160 0.000 2.342 64 Y HA 0.313 4.863 4.550 0.000 0.000 0.334 64 Y C 0.663 176.517 175.900 -0.075 0.000 1.067 64 Y CA -0.561 57.575 58.100 0.060 0.000 1.128 64 Y CB 0.971 39.468 38.460 0.061 0.000 1.200 64 Y HN 0.607 nan 8.280 nan 0.000 0.464 65 N N 1.712 120.460 118.700 0.080 0.000 2.419 65 N HA 0.446 5.186 4.740 0.000 0.000 0.264 65 N C -1.622 173.742 175.510 -0.243 0.000 1.031 65 N CA -0.394 52.606 53.050 -0.083 0.000 0.951 65 N CB 1.048 39.504 38.487 -0.051 0.000 1.101 65 N HN 0.211 nan 8.380 nan 0.000 0.488 66 V N 2.409 122.054 119.914 -0.449 0.000 2.378 66 V HA 0.345 4.465 4.120 0.000 0.000 0.288 66 V C -0.175 175.633 176.094 -0.477 0.000 1.016 66 V CA -0.527 61.361 62.300 -0.687 0.000 0.840 66 V CB 1.535 32.610 31.823 -1.245 0.000 0.994 66 V HN 0.605 nan 8.190 nan 0.000 0.431 67 T N 3.600 117.960 114.554 -0.323 0.000 2.791 67 T HA 0.423 4.773 4.350 0.000 0.000 0.288 67 T C -0.027 174.658 174.700 -0.025 0.000 0.999 67 T CA -0.280 61.730 62.100 -0.151 0.000 0.952 67 T CB 1.274 70.106 68.868 -0.059 0.000 0.938 67 T HN 0.589 nan 8.240 nan 0.000 0.444 68 S N 2.069 117.820 115.700 0.086 0.000 2.525 68 S HA 0.695 5.165 4.470 0.000 0.000 0.290 68 S C -0.499 174.225 174.600 0.206 0.000 1.152 68 S CA -0.743 57.599 58.200 0.237 0.000 1.072 68 S CB 1.700 65.170 63.200 0.450 0.000 1.027 68 S HN 0.632 nan 8.310 nan 0.000 0.500 69 V N 5.249 125.254 119.914 0.152 0.000 2.577 69 V HA 0.827 4.947 4.120 0.000 0.000 0.303 69 V C -1.604 174.517 176.094 0.045 0.000 1.042 69 V CA -0.800 61.472 62.300 -0.047 0.000 0.872 69 V CB 1.153 32.909 31.823 -0.112 0.000 0.998 69 V HN 0.757 nan 8.190 nan 0.000 0.423 70 L N 4.357 125.558 121.223 -0.037 0.000 2.371 70 L HA 0.780 5.120 4.340 0.000 0.000 0.262 70 L C -1.216 175.706 176.870 0.086 0.000 1.006 70 L CA -0.729 54.150 54.840 0.064 0.000 0.818 70 L CB 1.802 43.843 42.059 -0.030 0.000 1.354 70 L HN 0.608 nan 8.230 nan 0.000 0.415 71 F N 2.919 122.853 119.950 -0.027 0.000 2.371 71 F HA 0.821 5.348 4.527 0.000 0.000 0.363 71 F C -0.093 175.689 175.800 -0.030 0.000 1.122 71 F CA -0.336 57.645 58.000 -0.031 0.000 1.129 71 F CB 0.443 39.444 39.000 0.001 0.000 1.173 71 F HN 0.856 nan 8.300 nan 0.000 0.489 72 R N 3.113 123.372 120.500 -0.402 0.000 2.594 72 R HA 0.610 4.950 4.340 0.000 0.000 0.265 72 R C -0.302 175.765 176.300 -0.387 0.000 1.070 72 R CA -0.367 55.470 56.100 -0.438 0.000 0.909 72 R CB 0.579 30.747 30.300 -0.221 0.000 1.243 72 R HN 0.656 nan 8.270 nan 0.000 0.455 73 K N 1.610 121.789 120.400 -0.369 0.000 3.148 73 K HA -0.279 4.041 4.320 0.000 0.000 0.267 73 K C 0.386 176.857 176.600 -0.215 0.000 0.996 73 K CA 1.721 57.870 56.287 -0.231 0.000 0.737 73 K CB -2.750 29.668 32.500 -0.137 0.000 1.308 73 K HN 1.016 nan 8.250 nan 0.000 0.470 74 K N -2.091 118.089 120.400 -0.368 0.000 3.193 74 K HA -0.248 4.072 4.320 0.000 0.000 0.294 74 K C 0.315 176.992 176.600 0.128 0.000 1.185 74 K CA 2.171 58.374 56.287 -0.139 0.000 0.866 74 K CB -0.875 31.632 32.500 0.010 0.000 1.227 74 K HN 0.877 nan 8.250 nan 0.000 0.467 75 K N -0.826 119.599 120.400 0.042 0.000 2.372 75 K HA 0.495 4.815 4.320 0.000 0.000 0.251 75 K C -0.797 175.931 176.600 0.214 0.000 1.055 75 K CA -0.906 55.480 56.287 0.165 0.000 0.879 75 K CB 1.927 34.471 32.500 0.075 0.000 1.384 75 K HN -0.008 nan 8.250 nan 0.000 0.465 76 c N 2.071 120.750 118.600 0.132 0.000 2.255 76 c HA 0.386 4.956 4.570 0.000 0.000 0.326 76 c C -0.887 173.099 174.090 -0.173 0.000 1.258 76 c CA -0.964 55.346 56.329 -0.031 0.000 1.676 76 c CB -0.326 42.118 42.510 -0.110 0.000 2.314 76 c HN 0.549 nan 8.230 nan 0.000 0.509 77 D N 1.836 122.114 120.400 -0.205 0.000 2.168 77 D HA 0.358 4.998 4.640 0.000 0.000 0.246 77 D C -0.821 175.347 176.300 -0.220 0.000 1.050 77 D CA -0.058 53.871 54.000 -0.118 0.000 0.857 77 D CB 0.822 41.600 40.800 -0.036 0.000 1.169 77 D HN 0.471 nan 8.370 nan 0.000 0.453 78 Y N 1.081 121.444 120.300 0.104 0.000 2.331 78 Y HA 0.239 4.789 4.550 0.000 0.000 0.338 78 Y C -0.136 175.859 175.900 0.158 0.000 0.976 78 Y CA -0.966 57.197 58.100 0.104 0.000 1.137 78 Y CB 1.472 39.961 38.460 0.047 0.000 1.172 78 Y HN 0.388 nan 8.280 nan 0.000 0.478 79 W N 7.676 129.037 121.300 0.101 0.000 2.318 79 W HA 0.679 5.339 4.660 0.000 0.000 0.315 79 W C -1.993 174.547 176.519 0.037 0.000 1.033 79 W CA -1.022 56.350 57.345 0.044 0.000 1.275 79 W CB 0.695 30.146 29.460 -0.014 0.000 1.250 79 W HN 0.473 nan 8.180 nan 0.000 0.421 80 I N 7.703 127.924 120.570 -0.582 0.000 2.493 80 I HA 0.549 4.719 4.170 0.000 0.000 0.298 80 I C 0.123 175.812 176.117 -0.713 0.000 0.998 80 I CA -0.780 60.183 61.300 -0.561 0.000 1.137 80 I CB 1.955 39.785 38.000 -0.283 0.000 1.310 80 I HN 0.423 nan 8.210 nan 0.000 0.445 81 R N 2.063 122.235 120.500 -0.545 0.000 2.712 81 R HA 0.581 4.921 4.340 0.000 0.000 0.272 81 R C -1.774 174.363 176.300 -0.272 0.000 1.032 81 R CA -0.830 55.045 56.100 -0.374 0.000 0.874 81 R CB 1.378 31.419 30.300 -0.432 0.000 1.256 81 R HN 0.390 nan 8.270 nan 0.000 0.468 82 T N 1.885 116.399 114.554 -0.066 0.000 2.779 82 T HA 0.466 4.816 4.350 0.000 0.000 0.280 82 T C -0.700 174.193 174.700 0.321 0.000 0.987 82 T CA -0.339 61.787 62.100 0.042 0.000 0.966 82 T CB 0.503 69.415 68.868 0.072 0.000 0.933 82 T HN 0.287 nan 8.240 nan 0.000 0.442 83 F N 2.450 122.468 119.950 0.114 0.000 2.404 83 F HA 0.468 4.995 4.527 -0.000 0.000 0.354 83 F C 0.161 176.166 175.800 0.342 0.000 1.122 83 F CA -1.140 56.990 58.000 0.217 0.000 1.080 83 F CB 1.351 40.426 39.000 0.126 0.000 1.131 83 F HN 0.144 nan 8.300 nan 0.000 0.471 84 V N 5.359 125.588 119.914 0.525 0.000 2.394 84 V HA 0.240 4.360 4.120 0.000 0.000 0.282 84 V C -2.140 174.187 176.094 0.389 0.000 1.031 84 V CA -2.346 60.183 62.300 0.381 0.000 0.881 84 V CB 1.464 33.422 31.823 0.225 0.000 0.982 84 V HN 0.500 nan 8.190 nan 0.000 0.451 85 P HA 0.087 nan 4.420 nan 0.000 0.261 85 P C 0.410 177.655 177.300 -0.093 0.000 1.183 85 P CA 0.693 63.785 63.100 -0.013 0.000 0.761 85 P CB 0.501 32.217 31.700 0.026 0.000 0.785 86 G N 1.721 110.366 108.800 -0.257 0.000 2.882 86 G HA2 0.199 4.159 3.960 0.000 0.000 0.164 86 G HA3 0.199 4.159 3.960 0.000 0.000 0.164 86 G C 1.317 176.133 174.900 -0.140 0.000 1.429 86 G CA 0.231 45.239 45.100 -0.154 0.000 1.059 86 G HN 0.427 nan 8.290 nan 0.000 0.581 87 S N -0.872 114.758 115.700 -0.117 0.000 2.383 87 S HA -0.068 4.402 4.470 0.000 0.000 0.229 87 S C 0.913 175.454 174.600 -0.098 0.000 1.030 87 S CA 1.875 60.023 58.200 -0.087 0.000 1.002 87 S CB -0.501 62.657 63.200 -0.070 0.000 0.829 87 S HN 0.834 nan 8.310 nan 0.000 0.467 88 Q N -0.493 119.219 119.800 -0.146 0.000 2.511 88 Q HA 0.594 4.934 4.340 0.000 0.000 0.289 88 Q C -3.507 172.374 176.000 -0.198 0.000 1.021 88 Q CA -2.807 52.919 55.803 -0.128 0.000 0.785 88 Q CB 0.767 29.448 28.738 -0.096 0.000 1.472 88 Q HN -0.032 nan 8.270 nan 0.000 0.411 89 P HA 0.086 nan 4.420 nan 0.000 0.263 89 P C 0.495 177.676 177.300 -0.198 0.000 1.195 89 P CA 1.748 64.806 63.100 -0.071 0.000 0.762 89 P CB 0.299 32.065 31.700 0.109 0.000 0.799 90 G N 1.577 110.039 108.800 -0.564 0.000 2.176 90 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 90 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 90 G C -0.036 174.420 174.900 -0.741 0.000 0.986 90 G CA -0.355 44.180 45.100 -0.942 0.000 0.643 90 G HN 0.570 nan 8.290 nan 0.000 0.522 91 E N -0.569 119.071 120.200 -0.934 0.000 2.238 91 E HA 0.734 5.084 4.350 0.000 0.000 0.267 91 E C -0.968 174.947 176.600 -1.141 0.000 0.887 91 E CA -0.839 55.138 56.400 -0.706 0.000 0.769 91 E CB 1.227 30.703 29.700 -0.372 0.000 1.187 91 E HN 0.088 nan 8.360 nan 0.000 0.416 92 F N 0.054 119.931 119.950 -0.122 0.000 2.643 92 F HA 0.434 4.961 4.527 -0.000 0.000 0.314 92 F C 0.315 176.082 175.800 -0.054 0.000 1.096 92 F CA -0.740 57.230 58.000 -0.049 0.000 0.953 92 F CB 2.049 41.050 39.000 0.001 0.000 1.345 92 F HN 0.222 nan 8.300 nan 0.000 0.468 93 T N 0.788 115.458 114.554 0.193 0.000 2.926 93 T HA 0.659 5.009 4.350 0.000 0.000 0.289 93 T C -1.603 173.217 174.700 0.200 0.000 1.054 93 T CA -0.600 61.602 62.100 0.170 0.000 1.015 93 T CB 1.271 70.214 68.868 0.126 0.000 1.167 93 T HN 0.558 nan 8.240 nan 0.000 0.526 94 L N 2.786 124.103 121.223 0.157 0.000 2.305 94 L HA 0.690 5.030 4.340 0.000 0.000 0.281 94 L C 0.737 177.676 176.870 0.115 0.000 1.085 94 L CA 0.208 55.081 54.840 0.055 0.000 0.813 94 L CB 0.426 42.297 42.059 -0.313 0.000 1.157 94 L HN 0.767 nan 8.230 nan 0.000 0.436 95 G N 2.576 111.471 108.800 0.158 0.000 2.537 95 G HA2 0.145 4.105 3.960 0.000 0.000 0.273 95 G HA3 0.145 4.105 3.960 0.000 0.000 0.273 95 G C 0.052 175.056 174.900 0.173 0.000 1.189 95 G CA -0.512 44.677 45.100 0.148 0.000 0.881 95 G HN 0.837 nan 8.290 nan 0.000 0.535 96 N N -0.848 117.936 118.700 0.139 0.000 2.707 96 N HA -0.188 4.552 4.740 0.000 0.000 0.253 96 N C 1.255 176.904 175.510 0.232 0.000 0.998 96 N CA 0.788 53.916 53.050 0.130 0.000 0.751 96 N CB -0.697 37.831 38.487 0.068 0.000 0.920 96 N HN 0.595 nan 8.380 nan 0.000 0.539 97 I N 0.240 120.955 120.570 0.241 0.000 2.264 97 I HA -0.325 3.845 4.170 0.000 0.000 0.248 97 I C 2.352 178.645 176.117 0.293 0.000 1.111 97 I CA 2.364 63.854 61.300 0.316 0.000 1.382 97 I CB -0.054 38.051 38.000 0.176 0.000 1.060 97 I HN 0.479 nan 8.210 nan 0.000 0.418 98 K N 0.376 120.869 120.400 0.155 0.000 2.173 98 K HA -0.253 4.067 4.320 0.000 0.000 0.207 98 K C 1.973 178.602 176.600 0.050 0.000 1.046 98 K CA 2.016 58.358 56.287 0.092 0.000 0.929 98 K CB -1.748 30.784 32.500 0.052 0.000 0.720 98 K HN 0.726 nan 8.250 nan 0.000 0.453 99 S N -1.069 114.614 115.700 -0.028 0.000 2.607 99 S HA 0.105 4.575 4.470 0.000 0.000 0.224 99 S C 0.073 174.473 174.600 -0.332 0.000 0.969 99 S CA -0.242 57.830 58.200 -0.213 0.000 0.927 99 S CB -0.547 62.444 63.200 -0.349 0.000 0.772 99 S HN 0.519 nan 8.310 nan 0.000 0.533 100 Y N 2.250 122.580 120.300 0.051 0.000 2.402 100 Y HA 0.518 5.068 4.550 0.000 0.000 0.332 100 Y C -2.638 173.302 175.900 0.066 0.000 0.960 100 Y CA -2.981 55.163 58.100 0.072 0.000 1.228 100 Y CB 0.560 39.076 38.460 0.094 0.000 1.120 100 Y HN 0.099 nan 8.280 nan 0.000 0.491 101 P HA 0.051 nan 4.420 nan 0.000 0.262 101 P C 1.012 178.388 177.300 0.127 0.000 1.182 101 P CA 1.430 64.598 63.100 0.113 0.000 0.761 101 P CB 0.655 32.403 31.700 0.079 0.000 0.795 102 G N 1.848 110.712 108.800 0.108 0.000 2.284 102 G HA2 -0.293 3.667 3.960 0.000 0.000 0.261 102 G HA3 -0.293 3.667 3.960 0.000 0.000 0.261 102 G C -0.044 174.929 174.900 0.121 0.000 0.997 102 G CA -0.104 45.058 45.100 0.103 0.000 0.621 102 G HN 0.581 nan 8.290 nan 0.000 0.534 103 L N 2.634 123.947 121.223 0.150 0.000 2.369 103 L HA 0.588 4.928 4.340 0.000 0.000 0.279 103 L C 1.780 178.737 176.870 0.144 0.000 1.108 103 L CA 1.518 56.453 54.840 0.159 0.000 0.852 103 L CB 1.164 43.332 42.059 0.182 0.000 1.169 103 L HN 0.377 nan 8.230 nan 0.000 0.452 104 T N -0.814 113.819 114.554 0.132 0.000 2.971 104 T HA 0.275 4.625 4.350 0.000 0.000 0.252 104 T C 0.620 175.389 174.700 0.115 0.000 1.022 104 T CA 0.202 62.369 62.100 0.112 0.000 0.980 104 T CB 0.137 69.058 68.868 0.088 0.000 1.044 104 T HN 0.457 nan 8.240 nan 0.000 0.501 105 S N -0.255 115.527 115.700 0.137 0.000 2.537 105 S HA 0.656 5.126 4.470 0.000 0.000 0.270 105 S C -2.466 172.257 174.600 0.204 0.000 1.142 105 S CA -0.711 57.572 58.200 0.137 0.000 0.870 105 S CB 1.831 65.086 63.200 0.092 0.000 1.112 105 S HN 0.384 nan 8.310 nan 0.000 0.466 106 Y N 3.206 123.529 120.300 0.038 0.000 2.313 106 Y HA 0.616 5.166 4.550 -0.000 0.000 0.320 106 Y C -1.868 174.036 175.900 0.006 0.000 1.171 106 Y CA -0.655 57.461 58.100 0.026 0.000 1.093 106 Y CB 1.174 39.640 38.460 0.011 0.000 1.224 106 Y HN 0.752 nan 8.280 nan 0.000 0.421 107 L N 6.502 127.642 121.223 -0.137 0.000 2.408 107 L HA 0.934 5.274 4.340 0.000 0.000 0.268 107 L C -1.865 174.897 176.870 -0.180 0.000 0.986 107 L CA -0.703 54.099 54.840 -0.062 0.000 0.820 107 L CB 2.069 44.118 42.059 -0.017 0.000 1.303 107 L HN 0.364 nan 8.230 nan 0.000 0.411 108 V N 4.395 124.226 119.914 -0.138 0.000 2.588 108 V HA 0.679 4.799 4.120 0.000 0.000 0.304 108 V C -0.648 175.363 176.094 -0.139 0.000 1.042 108 V CA -0.645 61.481 62.300 -0.291 0.000 0.877 108 V CB 1.807 33.388 31.823 -0.404 0.000 0.996 108 V HN 0.786 nan 8.190 nan 0.000 0.425 109 R N 3.100 123.508 120.500 -0.152 0.000 2.502 109 R HA 0.597 4.937 4.340 0.000 0.000 0.298 109 R C -1.530 174.680 176.300 -0.149 0.000 1.018 109 R CA -0.404 55.637 56.100 -0.098 0.000 0.899 109 R CB 1.874 32.179 30.300 0.009 0.000 1.181 109 R HN 0.531 nan 8.270 nan 0.000 0.444 110 V N 6.502 126.276 119.914 -0.234 0.000 2.403 110 V HA -0.006 4.114 4.120 0.000 0.000 0.265 110 V C 1.359 177.355 176.094 -0.163 0.000 1.034 110 V CA 0.059 62.204 62.300 -0.258 0.000 1.036 110 V CB 0.868 32.402 31.823 -0.482 0.000 1.032 110 V HN 0.754 nan 8.190 nan 0.000 0.478 111 V N 4.065 123.898 119.914 -0.135 0.000 2.237 111 V HA -0.057 4.063 4.120 0.000 0.000 0.245 111 V C 0.998 177.002 176.094 -0.151 0.000 1.046 111 V CA 1.890 64.089 62.300 -0.169 0.000 1.007 111 V CB -0.231 31.424 31.823 -0.280 0.000 0.638 111 V HN 0.992 nan 8.190 nan 0.000 0.445 112 S N -2.423 113.203 115.700 -0.124 0.000 2.567 112 S HA 0.634 5.104 4.470 0.000 0.000 0.270 112 S C -0.771 173.804 174.600 -0.042 0.000 1.152 112 S CA -0.093 58.066 58.200 -0.068 0.000 0.835 112 S CB 2.484 65.645 63.200 -0.064 0.000 1.115 112 S HN 0.349 nan 8.310 nan 0.000 0.459 113 T N 0.622 115.133 114.554 -0.070 0.000 2.907 113 T HA 0.432 4.782 4.350 0.000 0.000 0.344 113 T C -1.194 173.328 174.700 -0.297 0.000 1.675 113 T CA -0.230 61.773 62.100 -0.162 0.000 1.076 113 T CB 1.085 69.831 68.868 -0.203 0.000 1.483 113 T HN 0.959 nan 8.240 nan 0.000 0.487 114 N N 1.958 120.481 118.700 -0.295 0.000 2.203 114 N HA 0.123 4.863 4.740 0.000 0.000 0.207 114 N C 0.718 176.227 175.510 -0.002 0.000 1.130 114 N CA 0.070 53.026 53.050 -0.158 0.000 0.861 114 N CB -0.547 37.830 38.487 -0.183 0.000 1.005 114 N HN 0.754 nan 8.380 nan 0.000 0.507 115 Y N -0.079 120.343 120.300 0.204 0.000 3.049 115 Y HA -0.408 4.142 4.550 0.000 0.000 0.478 115 Y C 1.186 177.113 175.900 0.044 0.000 1.177 115 Y CA 2.011 60.265 58.100 0.257 0.000 2.663 115 Y CB -1.980 36.566 38.460 0.144 0.000 0.854 115 Y HN 0.531 nan 8.280 nan 0.000 0.525 116 N N -0.627 118.118 118.700 0.075 0.000 2.236 116 N HA 0.174 4.914 4.740 0.000 0.000 0.196 116 N C 1.042 176.507 175.510 -0.075 0.000 1.114 116 N CA 1.030 54.048 53.050 -0.052 0.000 0.859 116 N CB 0.250 38.729 38.487 -0.014 0.000 0.982 116 N HN 0.680 nan 8.380 nan 0.000 0.493 117 Q N -1.164 118.615 119.800 -0.036 0.000 2.570 117 Q HA 0.165 4.505 4.340 0.000 0.000 0.222 117 Q C -0.602 175.553 176.000 0.257 0.000 0.769 117 Q CA 0.276 56.104 55.803 0.042 0.000 0.934 117 Q CB 0.676 29.440 28.738 0.042 0.000 1.309 117 Q HN 0.654 nan 8.270 nan 0.000 0.565 118 H N -1.870 117.427 119.070 0.377 0.000 2.966 118 H HA 0.872 5.428 4.556 0.000 0.000 0.330 118 H C -1.456 173.912 175.328 0.066 0.000 1.292 118 H CA -0.976 55.255 56.048 0.304 0.000 1.127 118 H CB 1.697 31.545 29.762 0.143 0.000 1.863 118 H HN 0.125 nan 8.280 nan 0.000 0.543 119 A N 0.948 123.784 122.820 0.026 0.000 2.605 119 A HA 0.579 4.899 4.320 0.000 0.000 0.294 119 A C -1.527 175.982 177.584 -0.124 0.000 1.062 119 A CA -0.901 51.061 52.037 -0.124 0.000 0.682 119 A CB 1.430 20.179 19.000 -0.418 0.000 1.278 119 A HN 0.614 nan 8.150 nan 0.000 0.410 120 M N 1.512 121.049 119.600 -0.106 0.000 2.383 120 M HA 0.623 5.103 4.480 0.000 0.000 0.325 120 M C -1.299 174.930 176.300 -0.117 0.000 1.092 120 M CA -0.807 54.434 55.300 -0.099 0.000 0.961 120 M CB 2.113 34.693 32.600 -0.035 0.000 1.672 120 M HN 0.453 nan 8.290 nan 0.000 0.438 121 V N 3.080 122.933 119.914 -0.102 0.000 2.686 121 V HA 0.467 4.587 4.120 0.000 0.000 0.306 121 V C -1.405 174.709 176.094 0.034 0.000 1.065 121 V CA -0.752 61.466 62.300 -0.136 0.000 0.894 121 V CB 2.320 33.967 31.823 -0.295 0.000 1.004 121 V HN 0.736 nan 8.190 nan 0.000 0.424 122 F N 5.372 125.207 119.950 -0.191 0.000 2.436 122 F HA 0.818 5.345 4.527 0.000 0.000 0.340 122 F C -1.161 174.508 175.800 -0.218 0.000 1.113 122 F CA -0.681 57.316 58.000 -0.006 0.000 1.022 122 F CB 1.053 40.102 39.000 0.082 0.000 1.128 122 F HN 0.370 nan 8.300 nan 0.000 0.466 123 F N 5.024 124.544 119.950 -0.717 0.000 2.540 123 F HA 0.494 5.021 4.527 0.000 0.000 0.317 123 F C -0.501 174.756 175.800 -0.905 0.000 1.104 123 F CA -0.978 56.617 58.000 -0.675 0.000 0.913 123 F CB 2.073 40.844 39.000 -0.381 0.000 1.170 123 F HN 0.349 nan 8.300 nan 0.000 0.450 124 K N 3.880 123.975 120.400 -0.508 0.000 2.482 124 K HA 0.552 4.872 4.320 0.000 0.000 0.251 124 K C -1.599 174.846 176.600 -0.259 0.000 0.936 124 K CA -0.776 55.334 56.287 -0.295 0.000 0.791 124 K CB 1.892 34.314 32.500 -0.129 0.000 1.213 124 K HN 0.804 nan 8.250 nan 0.000 0.428 125 K N 0.926 121.256 120.400 -0.117 0.000 2.508 125 K HA 0.490 4.810 4.320 0.000 0.000 0.260 125 K C -1.468 175.205 176.600 0.122 0.000 0.949 125 K CA -1.019 55.240 56.287 -0.047 0.000 0.834 125 K CB 2.111 34.584 32.500 -0.045 0.000 1.365 125 K HN 0.163 nan 8.250 nan 0.000 0.437 126 V N 1.420 121.416 119.914 0.137 0.000 2.357 126 V HA 0.413 4.533 4.120 0.000 0.000 0.284 126 V C -0.802 175.398 176.094 0.175 0.000 1.018 126 V CA -0.619 61.771 62.300 0.150 0.000 0.841 126 V CB 1.260 33.141 31.823 0.097 0.000 0.991 126 V HN 0.839 nan 8.190 nan 0.000 0.437 127 S N 3.292 119.131 115.700 0.231 0.000 2.552 127 S HA 0.501 4.971 4.470 0.000 0.000 0.314 127 S C -0.039 174.674 174.600 0.187 0.000 1.099 127 S CA -0.414 57.908 58.200 0.204 0.000 1.070 127 S CB 1.059 64.377 63.200 0.197 0.000 0.998 127 S HN 0.805 nan 8.310 nan 0.000 0.474 128 Q N 3.166 123.043 119.800 0.127 0.000 2.434 128 Q HA -0.262 4.078 4.340 0.000 0.000 0.299 128 Q C 0.279 176.330 176.000 0.084 0.000 1.286 128 Q CA 1.356 57.218 55.803 0.098 0.000 0.872 128 Q CB -2.126 26.669 28.738 0.096 0.000 1.193 128 Q HN 0.994 nan 8.270 nan 0.000 0.466 129 N N -2.751 115.997 118.700 0.080 0.000 2.900 129 N HA -0.256 4.484 4.740 0.000 0.000 0.240 129 N C -0.640 174.886 175.510 0.026 0.000 0.953 129 N CA 1.311 54.391 53.050 0.050 0.000 0.950 129 N CB -0.420 38.088 38.487 0.034 0.000 1.102 129 N HN 0.404 nan 8.380 nan 0.000 0.593 130 R N 1.374 121.898 120.500 0.040 0.000 2.357 130 R HA 0.276 4.616 4.340 0.000 0.000 0.296 130 R C -0.153 176.066 176.300 -0.135 0.000 1.052 130 R CA -0.338 55.706 56.100 -0.092 0.000 0.988 130 R CB 0.994 31.208 30.300 -0.143 0.000 1.025 130 R HN 0.203 nan 8.270 nan 0.000 0.469 131 E N 3.122 123.197 120.200 -0.208 0.000 2.089 131 E HA 0.128 4.478 4.350 0.000 0.000 0.284 131 E C -1.180 175.294 176.600 -0.211 0.000 1.023 131 E CA -0.327 56.007 56.400 -0.111 0.000 0.819 131 E CB 0.533 30.210 29.700 -0.037 0.000 1.076 131 E HN 0.369 nan 8.360 nan 0.000 0.396 132 Y N 3.608 123.932 120.300 0.039 0.000 2.457 132 Y HA 0.487 5.037 4.550 0.000 0.000 0.333 132 Y C -0.190 175.755 175.900 0.075 0.000 1.119 132 Y CA -0.826 57.283 58.100 0.016 0.000 1.143 132 Y CB 1.162 39.587 38.460 -0.058 0.000 1.230 132 Y HN 0.410 nan 8.280 nan 0.000 0.469 133 F N 0.007 119.966 119.950 0.015 0.000 2.654 133 F HA 0.813 5.340 4.527 0.000 0.000 0.308 133 F C -1.555 174.187 175.800 -0.095 0.000 1.108 133 F CA -1.406 56.508 58.000 -0.143 0.000 0.957 133 F CB 1.772 40.684 39.000 -0.147 0.000 1.309 133 F HN 0.453 nan 8.300 nan 0.000 0.446 134 K N 1.920 122.276 120.400 -0.073 0.000 2.533 134 K HA 0.859 5.179 4.320 0.000 0.000 0.272 134 K C -2.225 174.514 176.600 0.232 0.000 0.985 134 K CA -0.961 55.302 56.287 -0.039 0.000 0.876 134 K CB 2.703 35.144 32.500 -0.099 0.000 1.452 134 K HN 0.687 nan 8.250 nan 0.000 0.439 135 I N 0.910 121.660 120.570 0.301 0.000 2.545 135 I HA 0.364 4.534 4.170 0.000 0.000 0.292 135 I C -0.602 175.775 176.117 0.434 0.000 1.040 135 I CA -0.355 61.234 61.300 0.481 0.000 1.068 135 I CB 2.374 40.723 38.000 0.582 0.000 1.251 135 I HN 0.852 nan 8.210 nan 0.000 0.424 136 T N 3.646 118.371 114.554 0.285 0.000 2.908 136 T HA 0.667 5.017 4.350 0.000 0.000 0.290 136 T C -0.883 173.646 174.700 -0.285 0.000 1.034 136 T CA -0.802 61.288 62.100 -0.017 0.000 1.010 136 T CB 1.731 70.515 68.868 -0.140 0.000 1.068 136 T HN 0.545 nan 8.240 nan 0.000 0.481 137 L N 3.411 124.316 121.223 -0.529 0.000 2.294 137 L HA 0.457 4.797 4.340 0.000 0.000 0.283 137 L C -1.516 175.253 176.870 -0.167 0.000 1.015 137 L CA -0.859 53.661 54.840 -0.533 0.000 0.831 137 L CB 0.500 41.941 42.059 -1.029 0.000 1.217 137 L HN 0.765 nan 8.230 nan 0.000 0.420 138 Y N 2.760 122.979 120.300 -0.135 0.000 2.308 138 Y HA 0.597 5.147 4.550 -0.000 0.000 0.329 138 Y C 0.893 176.898 175.900 0.176 0.000 1.111 138 Y CA -1.077 56.995 58.100 -0.047 0.000 1.179 138 Y CB 1.909 40.126 38.460 -0.406 0.000 1.201 138 Y HN 0.574 nan 8.280 nan 0.000 0.483 139 G N 2.165 111.275 108.800 0.516 0.000 2.513 139 G HA2 0.432 4.392 3.960 0.000 0.000 0.317 139 G HA3 0.432 4.392 3.960 0.000 0.000 0.317 139 G C 0.309 175.531 174.900 0.535 0.000 1.277 139 G CA -0.793 44.595 45.100 0.481 0.000 0.955 139 G HN 0.637 nan 8.290 nan 0.000 0.484 140 R N -0.050 120.661 120.500 0.351 0.000 2.189 140 R HA 0.082 4.422 4.340 0.000 0.000 0.218 140 R C 1.672 178.102 176.300 0.216 0.000 1.074 140 R CA 1.517 57.632 56.100 0.024 0.000 0.991 140 R CB 0.039 30.205 30.300 -0.223 0.000 0.883 140 R HN 0.681 nan 8.270 nan 0.000 0.457 141 T N -3.810 110.882 114.554 0.231 0.000 2.905 141 T HA 0.323 4.673 4.350 0.000 0.000 0.283 141 T C 0.527 175.179 174.700 -0.080 0.000 1.031 141 T CA -0.914 61.245 62.100 0.099 0.000 1.002 141 T CB 1.607 70.484 68.868 0.014 0.000 1.200 141 T HN -0.097 nan 8.240 nan 0.000 0.560 142 K N 0.027 120.156 120.400 -0.453 0.000 2.432 142 K HA 0.162 4.482 4.320 0.000 0.000 0.196 142 K C 0.470 176.987 176.600 -0.138 0.000 1.038 142 K CA 0.612 56.625 56.287 -0.457 0.000 0.986 142 K CB 0.183 32.357 32.500 -0.544 0.000 0.782 142 K HN 0.493 nan 8.250 nan 0.000 0.485 143 E N 0.590 120.747 120.200 -0.071 0.000 2.256 143 E HA 0.439 4.789 4.350 0.000 0.000 0.267 143 E C -0.812 175.809 176.600 0.035 0.000 0.892 143 E CA -0.593 55.799 56.400 -0.013 0.000 0.775 143 E CB 2.387 32.070 29.700 -0.028 0.000 1.207 143 E HN -0.029 nan 8.360 nan 0.000 0.420 144 L N 0.683 121.932 121.223 0.044 0.000 2.424 144 L HA 0.340 4.680 4.340 0.000 0.000 0.258 144 L C 0.540 177.427 176.870 0.028 0.000 0.995 144 L CA -1.010 53.867 54.840 0.062 0.000 0.821 144 L CB 2.271 44.384 42.059 0.089 0.000 1.383 144 L HN 0.651 nan 8.230 nan 0.000 0.410 145 T N -2.208 112.361 114.554 0.024 0.000 2.724 145 T HA -0.003 4.347 4.350 0.000 0.000 0.324 145 T C 1.012 175.707 174.700 -0.008 0.000 1.071 145 T CA -0.169 61.934 62.100 0.005 0.000 1.061 145 T CB 0.748 69.621 68.868 0.008 0.000 0.990 145 T HN 0.558 nan 8.240 nan 0.000 0.543 146 S N -0.478 115.211 115.700 -0.019 0.000 2.461 146 S HA -0.023 4.447 4.470 0.000 0.000 0.228 146 S C 1.880 176.478 174.600 -0.004 0.000 1.005 146 S CA 0.655 58.835 58.200 -0.033 0.000 0.942 146 S CB -0.407 62.768 63.200 -0.042 0.000 0.776 146 S HN 0.846 nan 8.310 nan 0.000 0.514 147 E N 1.149 121.350 120.200 0.001 0.000 2.047 147 E HA -0.106 4.244 4.350 0.000 0.000 0.191 147 E C 1.803 178.411 176.600 0.014 0.000 0.987 147 E CA 0.916 57.321 56.400 0.008 0.000 0.799 147 E CB -0.098 29.602 29.700 0.000 0.000 0.752 147 E HN 0.416 nan 8.360 nan 0.000 0.449 148 L N 0.599 121.816 121.223 -0.010 0.000 2.141 148 L HA -0.157 4.183 4.340 0.000 0.000 0.209 148 L C 2.556 179.481 176.870 0.092 0.000 1.094 148 L CA 1.042 55.866 54.840 -0.027 0.000 0.763 148 L CB -0.198 41.787 42.059 -0.123 0.000 0.908 148 L HN 0.035 nan 8.230 nan 0.000 0.437 149 K N 0.061 120.533 120.400 0.120 0.000 2.057 149 K HA -0.148 4.172 4.320 0.000 0.000 0.206 149 K C 1.920 178.727 176.600 0.344 0.000 1.050 149 K CA 1.293 57.742 56.287 0.270 0.000 0.935 149 K CB -0.039 32.520 32.500 0.097 0.000 0.715 149 K HN 0.385 nan 8.250 nan 0.000 0.439 150 E N 0.610 120.919 120.200 0.181 0.000 2.208 150 E HA -0.137 4.213 4.350 0.000 0.000 0.193 150 E C 1.700 178.410 176.600 0.184 0.000 0.988 150 E CA 0.645 57.147 56.400 0.171 0.000 0.828 150 E CB -0.050 29.701 29.700 0.085 0.000 0.763 150 E HN 0.225 nan 8.360 nan 0.000 0.478 151 N N 0.598 119.401 118.700 0.171 0.000 2.244 151 N HA -0.176 4.564 4.740 0.000 0.000 0.183 151 N C 1.453 177.121 175.510 0.263 0.000 1.016 151 N CA 0.795 53.942 53.050 0.161 0.000 0.866 151 N CB -0.130 38.416 38.487 0.098 0.000 0.980 151 N HN 0.172 nan 8.380 nan 0.000 0.430 152 F N 0.406 120.448 119.950 0.154 0.000 2.259 152 F HA 0.106 4.633 4.527 0.000 0.000 0.298 152 F C 1.710 177.645 175.800 0.225 0.000 1.088 152 F CA 0.860 58.982 58.000 0.203 0.000 1.358 152 F CB -0.033 39.077 39.000 0.184 0.000 1.040 152 F HN 0.035 nan 8.300 nan 0.000 0.505 153 I N 0.424 121.113 120.570 0.198 0.000 2.252 153 I HA -0.254 3.916 4.170 0.000 0.000 0.245 153 I C 2.656 178.769 176.117 -0.006 0.000 1.102 153 I CA 1.345 62.658 61.300 0.021 0.000 1.385 153 I CB -0.602 37.504 38.000 0.177 0.000 1.064 153 I HN 0.127 nan 8.210 nan 0.000 0.414 154 R N 0.934 121.482 120.500 0.079 0.000 2.080 154 R HA -0.257 4.083 4.340 0.000 0.000 0.236 154 R C 2.459 178.806 176.300 0.078 0.000 1.137 154 R CA 2.035 58.179 56.100 0.074 0.000 0.943 154 R CB -0.498 29.863 30.300 0.101 0.000 0.846 154 R HN 0.230 nan 8.270 nan 0.000 0.431 155 F N 1.252 121.182 119.950 -0.033 0.000 2.134 155 F HA -0.148 4.379 4.527 0.000 0.000 0.299 155 F C 2.198 177.951 175.800 -0.079 0.000 1.097 155 F CA 1.855 59.831 58.000 -0.040 0.000 1.264 155 F CB -0.404 38.601 39.000 0.008 0.000 1.001 155 F HN -0.000 nan 8.300 nan 0.000 0.479 156 S N 0.295 115.819 115.700 -0.293 0.000 2.368 156 S HA -0.195 4.275 4.470 0.000 0.000 0.225 156 S C 1.934 176.386 174.600 -0.247 0.000 1.030 156 S CA 1.424 59.403 58.200 -0.368 0.000 0.999 156 S CB -0.308 62.633 63.200 -0.432 0.000 0.844 156 S HN 0.399 nan 8.310 nan 0.000 0.459 157 K N 1.467 121.766 120.400 -0.167 0.000 2.057 157 K HA -0.073 4.247 4.320 0.000 0.000 0.207 157 K C 2.494 179.021 176.600 -0.122 0.000 1.049 157 K CA 1.500 57.726 56.287 -0.102 0.000 0.931 157 K CB -0.348 32.122 32.500 -0.051 0.000 0.714 157 K HN 0.480 nan 8.250 nan 0.000 0.440 158 S N 0.989 116.593 115.700 -0.161 0.000 2.469 158 S HA -0.084 4.386 4.470 0.000 0.000 0.238 158 S C 1.587 176.049 174.600 -0.230 0.000 0.998 158 S CA 0.842 58.943 58.200 -0.164 0.000 0.957 158 S CB -0.286 62.830 63.200 -0.140 0.000 0.764 158 S HN 0.235 nan 8.310 nan 0.000 0.514 159 L N 0.507 121.557 121.223 -0.288 0.000 2.667 159 L HA 0.398 4.738 4.340 0.000 0.000 0.232 159 L C 1.661 178.479 176.870 -0.087 0.000 1.138 159 L CA 0.271 54.956 54.840 -0.257 0.000 0.921 159 L CB -0.288 41.583 42.059 -0.313 0.000 1.180 159 L HN 0.580 nan 8.230 nan 0.000 0.487 160 G N 0.519 109.279 108.800 -0.067 0.000 2.159 160 G HA2 -0.226 3.734 3.960 0.000 0.000 0.227 160 G HA3 -0.226 3.734 3.960 0.000 0.000 0.227 160 G C 0.022 174.925 174.900 0.005 0.000 0.986 160 G CA -0.388 44.702 45.100 -0.018 0.000 0.651 160 G HN 0.193 nan 8.290 nan 0.000 0.523 161 L N 2.064 123.282 121.223 -0.008 0.000 2.325 161 L HA 0.591 4.931 4.340 0.000 0.000 0.279 161 L C -1.552 175.313 176.870 -0.008 0.000 1.054 161 L CA -2.187 52.637 54.840 -0.026 0.000 0.804 161 L CB 1.620 43.647 42.059 -0.052 0.000 1.200 161 L HN -0.003 nan 8.230 nan 0.000 0.436 162 P HA 0.189 nan 4.420 nan 0.000 0.285 162 P C -0.036 177.305 177.300 0.069 0.000 1.269 162 P CA -0.575 62.562 63.100 0.063 0.000 0.844 162 P CB 1.684 33.447 31.700 0.106 0.000 1.094 163 E N 1.443 121.671 120.200 0.047 0.000 2.187 163 E HA -0.247 4.103 4.350 0.000 0.000 0.199 163 E C 1.545 178.167 176.600 0.036 0.000 1.004 163 E CA 1.895 58.324 56.400 0.049 0.000 0.813 163 E CB -0.336 29.395 29.700 0.052 0.000 0.736 163 E HN 0.450 nan 8.360 nan 0.000 0.468 164 N N -0.778 117.925 118.700 0.005 0.000 2.515 164 N HA -0.147 4.593 4.740 0.000 0.000 0.185 164 N C 0.499 175.887 175.510 -0.204 0.000 1.109 164 N CA 0.792 53.791 53.050 -0.083 0.000 0.903 164 N CB -0.138 38.278 38.487 -0.120 0.000 0.969 164 N HN 0.308 nan 8.380 nan 0.000 0.450 165 H N 0.111 119.158 119.070 -0.038 0.000 2.507 165 H HA 0.394 4.950 4.556 0.000 0.000 0.294 165 H C -0.233 175.044 175.328 -0.086 0.000 1.064 165 H CA -0.138 55.868 56.048 -0.069 0.000 1.138 165 H CB 0.727 30.432 29.762 -0.096 0.000 1.515 165 H HN 0.181 nan 8.280 nan 0.000 0.547 166 I N 1.760 122.328 120.570 -0.003 0.000 2.468 166 I HA 0.193 4.363 4.170 0.000 0.000 0.285 166 I C -0.099 175.968 176.117 -0.083 0.000 1.039 166 I CA -0.944 60.319 61.300 -0.062 0.000 1.074 166 I CB 2.180 40.141 38.000 -0.065 0.000 1.228 166 I HN -0.181 nan 8.210 nan 0.000 0.436 167 V N 2.700 122.512 119.914 -0.170 0.000 3.126 167 V HA 0.666 4.786 4.120 0.000 0.000 0.314 167 V C -1.386 174.447 176.094 -0.435 0.000 1.138 167 V CA -0.706 61.510 62.300 -0.140 0.000 1.034 167 V CB 2.426 34.245 31.823 -0.007 0.000 1.075 167 V HN 0.461 nan 8.190 nan 0.000 0.442 168 F N 1.174 121.190 119.950 0.109 0.000 2.532 168 F HA 0.645 5.172 4.527 -0.000 0.000 0.365 168 F C -2.421 173.418 175.800 0.066 0.000 1.112 168 F CA -2.024 56.027 58.000 0.085 0.000 1.082 168 F CB 1.405 40.451 39.000 0.076 0.000 1.319 168 F HN 0.342 nan 8.300 nan 0.000 0.457 169 P HA -0.026 nan 4.420 nan 0.000 0.262 169 P C -0.382 176.998 177.300 0.132 0.000 1.182 169 P CA -0.020 63.162 63.100 0.136 0.000 0.761 169 P CB 0.847 32.618 31.700 0.119 0.000 0.795 170 V N 5.555 125.538 119.914 0.115 0.000 2.530 170 V HA 0.313 4.433 4.120 0.000 0.000 0.282 170 V C -2.293 173.845 176.094 0.073 0.000 1.048 170 V CA -2.318 60.035 62.300 0.089 0.000 0.997 170 V CB 0.460 32.328 31.823 0.076 0.000 0.987 170 V HN 0.436 nan 8.190 nan 0.000 0.477 171 P HA 0.259 nan 4.420 nan 0.000 0.265 171 P C -0.360 176.950 177.300 0.015 0.000 1.193 171 P CA 0.419 63.520 63.100 0.001 0.000 0.765 171 P CB 0.249 31.923 31.700 -0.044 0.000 0.823 172 I N -0.821 119.759 120.570 0.017 0.000 3.239 172 I HA 0.515 4.685 4.170 0.000 0.000 0.314 172 I C -0.256 175.843 176.117 -0.030 0.000 1.126 172 I CA -0.836 60.469 61.300 0.009 0.000 0.973 172 I CB 2.526 40.556 38.000 0.050 0.000 1.252 172 I HN 0.037 nan 8.210 nan 0.000 0.463 173 D N 0.162 120.518 120.400 -0.074 0.000 2.455 173 D HA 0.076 4.716 4.640 0.000 0.000 0.228 173 D C 0.092 176.311 176.300 -0.135 0.000 1.070 173 D CA 0.465 54.417 54.000 -0.081 0.000 0.881 173 D CB 0.399 41.154 40.800 -0.076 0.000 1.087 173 D HN 0.519 nan 8.370 nan 0.000 0.498 174 Q N 0.021 119.648 119.800 -0.287 0.000 2.361 174 Q HA 0.074 4.414 4.340 0.000 0.000 0.276 174 Q C 1.067 176.909 176.000 -0.263 0.000 1.022 174 Q CA 0.161 55.683 55.803 -0.468 0.000 0.898 174 Q CB 0.573 28.523 28.738 -1.313 0.000 1.246 174 Q HN 0.178 nan 8.270 nan 0.000 0.410 175 c N 0.234 118.737 118.600 -0.162 0.000 5.698 175 c HA -0.257 4.313 4.570 0.000 0.000 0.322 175 c C 1.516 175.619 174.090 0.022 0.000 2.349 175 c CA 1.289 57.594 56.329 -0.039 0.000 2.152 175 c CB -2.589 39.902 42.510 -0.032 0.000 3.106 175 c HN 0.963 nan 8.230 nan 0.000 0.336 176 I N -1.961 118.641 120.570 0.053 0.000 4.018 176 I HA 0.330 4.500 4.170 0.000 0.000 0.337 176 I C 0.471 176.691 176.117 0.170 0.000 1.327 176 I CA 0.020 61.396 61.300 0.127 0.000 1.100 176 I CB -0.194 37.946 38.000 0.233 0.000 1.025 176 I HN 0.171 nan 8.210 nan 0.000 0.396 177 D N 0.000 120.462 120.400 0.103 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.060 54.000 0.100 0.000 0.868 177 D CB 0.000 40.825 40.800 0.041 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683