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 2zf9_1_B DATA FIRST_RESID 3 DATA SEQUENCE GPAAGQAYDA GNLDVASSPV KPTLSITKKT LTAAEAPNAK VTXELSVEGA DATA SEQUENCE ADKYAATGLH IQFDPKLKLI PDEDGALATA GRAARLLELK KAEADTDNSF DATA SEQUENCE FTATGSSTNN GKDGVLWSFV LQVPADAQPG DKYDVQVAYQ SRTTNEDLFT DATA SEQUENCE NVKKDEEGLL XQAWTFTQGI EQGYIQVES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.807 174.900 -0.156 0.000 0.946 3 G CA 0.000 45.018 45.100 -0.137 0.000 0.502 4 P HA 0.543 nan 4.420 nan 0.000 0.280 4 P C 0.295 177.591 177.300 -0.007 0.000 1.272 4 P CA -0.077 62.973 63.100 -0.082 0.000 0.819 4 P CB 1.464 33.133 31.700 -0.051 0.000 1.122 5 A N 1.004 123.864 122.820 0.067 0.000 2.386 5 A HA 0.465 4.785 4.320 0.000 0.000 0.246 5 A C 0.675 178.329 177.584 0.117 0.000 1.089 5 A CA 0.049 52.175 52.037 0.148 0.000 0.790 5 A CB -0.770 18.430 19.000 0.335 0.000 1.042 5 A HN 0.663 nan 8.150 nan 0.000 0.497 6 A N -0.246 122.640 122.820 0.110 0.000 2.366 6 A HA 0.610 4.930 4.320 0.000 0.000 0.249 6 A C 1.355 178.986 177.584 0.079 0.000 1.084 6 A CA 0.875 52.958 52.037 0.078 0.000 0.794 6 A CB -0.543 18.494 19.000 0.062 0.000 1.034 6 A HN 2.885 nan 8.150 nan 0.000 0.491 7 G N -0.324 108.504 108.800 0.047 0.000 2.603 7 G HA2 -0.178 3.782 3.960 0.000 0.000 0.245 7 G HA3 -0.178 3.782 3.960 0.000 0.000 0.245 7 G C 0.265 175.193 174.900 0.046 0.000 1.195 7 G CA 0.308 45.423 45.100 0.025 0.000 0.953 7 G HN 1.251 nan 8.290 nan 0.000 0.566 8 Q N 1.309 121.144 119.800 0.059 0.000 2.332 8 Q HA 0.535 4.875 4.340 0.000 0.000 0.263 8 Q C 0.692 176.789 176.000 0.161 0.000 0.979 8 Q CA 0.148 56.001 55.803 0.085 0.000 0.885 8 Q CB 0.740 29.509 28.738 0.053 0.000 1.218 8 Q HN 1.545 nan 8.270 nan 0.000 0.405 9 A N 4.238 127.114 122.820 0.092 0.000 2.511 9 A HA -0.016 4.304 4.320 0.000 0.000 0.242 9 A C -0.953 176.676 177.584 0.075 0.000 1.069 9 A CA -0.062 52.020 52.037 0.075 0.000 0.763 9 A CB -0.068 18.954 19.000 0.036 0.000 1.001 9 A HN 0.784 nan 8.150 nan 0.000 0.498 10 Y N 2.168 122.380 120.300 -0.147 0.000 2.402 10 Y HA 0.200 4.751 4.550 0.000 0.000 0.333 10 Y C 0.312 176.128 175.900 -0.140 0.000 1.076 10 Y CA -0.055 57.847 58.100 -0.331 0.000 1.299 10 Y CB 0.643 38.783 38.460 -0.533 0.000 1.197 10 Y HN 0.697 nan 8.280 nan 0.000 0.517 11 D N 5.384 125.551 120.400 -0.389 0.000 2.393 11 D HA 0.200 4.840 4.640 0.000 0.000 0.232 11 D C 0.221 176.425 176.300 -0.159 0.000 1.192 11 D CA 0.193 54.077 54.000 -0.193 0.000 0.882 11 D CB 1.075 41.776 40.800 -0.165 0.000 1.038 11 D HN 0.771 nan 8.370 nan 0.000 0.499 12 A N 3.124 126.002 122.820 0.096 0.000 2.251 12 A HA 0.451 4.771 4.320 0.000 0.000 0.209 12 A C 1.455 179.093 177.584 0.090 0.000 1.187 12 A CA 0.684 52.833 52.037 0.187 0.000 0.823 12 A CB -0.477 18.654 19.000 0.219 0.000 0.846 12 A HN 0.803 nan 8.150 nan 0.000 0.486 13 G N 0.750 109.572 108.800 0.036 0.000 2.583 13 G HA2 -0.358 3.603 3.960 0.000 0.000 0.292 13 G HA3 -0.358 3.603 3.960 0.000 0.000 0.292 13 G C 0.387 175.309 174.900 0.037 0.000 1.203 13 G CA 0.357 45.473 45.100 0.026 0.000 0.987 13 G HN 0.452 nan 8.290 nan 0.000 0.554 14 N N 0.947 119.670 118.700 0.039 0.000 2.276 14 N HA 0.232 4.972 4.740 0.000 0.000 0.212 14 N C 0.692 176.232 175.510 0.050 0.000 1.127 14 N CA 0.076 53.149 53.050 0.039 0.000 0.834 14 N CB 0.011 38.517 38.487 0.031 0.000 1.014 14 N HN 0.480 nan 8.380 nan 0.000 0.491 15 L N 0.741 122.004 121.223 0.066 0.000 2.453 15 L HA 0.052 4.393 4.340 0.000 0.000 0.272 15 L C 0.784 177.700 176.870 0.077 0.000 1.182 15 L CA -0.175 54.711 54.840 0.077 0.000 0.858 15 L CB 0.417 42.538 42.059 0.104 0.000 1.120 15 L HN -0.076 nan 8.230 nan 0.000 0.474 16 D N 2.573 123.016 120.400 0.071 0.000 2.508 16 D HA 0.075 4.715 4.640 0.000 0.000 0.224 16 D C 0.953 177.312 176.300 0.099 0.000 1.171 16 D CA -0.131 53.912 54.000 0.072 0.000 1.006 16 D CB 0.872 41.706 40.800 0.056 0.000 1.073 16 D HN 0.248 nan 8.370 nan 0.000 0.513 17 V N 3.380 123.367 119.914 0.122 0.000 2.490 17 V HA -0.234 3.886 4.120 0.000 0.000 0.250 17 V C 2.488 178.745 176.094 0.272 0.000 1.061 17 V CA 1.878 64.290 62.300 0.187 0.000 1.064 17 V CB -0.707 31.210 31.823 0.156 0.000 0.670 17 V HN 0.611 nan 8.190 nan 0.000 0.461 18 A N 0.746 123.697 122.820 0.219 0.000 2.070 18 A HA -0.155 4.165 4.320 0.000 0.000 0.220 18 A C 2.408 180.037 177.584 0.074 0.000 1.159 18 A CA 1.809 53.974 52.037 0.214 0.000 0.656 18 A CB -0.524 18.568 19.000 0.153 0.000 0.800 18 A HN 0.696 nan 8.150 nan 0.000 0.453 19 S N -0.735 115.000 115.700 0.059 0.000 2.603 19 S HA 0.095 4.565 4.470 0.000 0.000 0.220 19 S C 0.938 175.527 174.600 -0.018 0.000 0.967 19 S CA 0.536 58.743 58.200 0.011 0.000 0.920 19 S CB -0.674 62.541 63.200 0.024 0.000 0.773 19 S HN 0.409 nan 8.310 nan 0.000 0.529 20 S N 3.453 119.146 115.700 -0.012 0.000 2.629 20 S HA 0.148 4.618 4.470 0.000 0.000 0.302 20 S C -1.408 173.118 174.600 -0.123 0.000 1.244 20 S CA -1.028 57.148 58.200 -0.041 0.000 1.098 20 S CB 0.484 63.679 63.200 -0.008 0.000 0.858 20 S HN 0.217 nan 8.310 nan 0.000 0.502 21 P HA -0.041 nan 4.420 nan 0.000 0.218 21 P C -0.338 176.891 177.300 -0.118 0.000 1.148 21 P CA 0.719 63.768 63.100 -0.084 0.000 0.822 21 P CB 0.138 31.816 31.700 -0.038 0.000 0.784 22 V N 0.346 120.194 119.914 -0.109 0.000 2.417 22 V HA 0.261 4.381 4.120 0.000 0.000 0.291 22 V C 0.204 176.152 176.094 -0.243 0.000 1.024 22 V CA -0.478 61.752 62.300 -0.118 0.000 0.861 22 V CB 1.827 33.648 31.823 -0.004 0.000 0.985 22 V HN -0.112 nan 8.190 nan 0.000 0.436 23 K N 5.406 125.578 120.400 -0.381 0.000 2.592 23 K HA 0.413 4.733 4.320 0.000 0.000 0.212 23 K C -2.787 173.604 176.600 -0.348 0.000 1.013 23 K CA -1.513 54.310 56.287 -0.773 0.000 1.034 23 K CB 1.664 33.284 32.500 -1.466 0.000 1.292 23 K HN 0.424 nan 8.250 nan 0.000 0.521 24 P HA 0.079 nan 4.420 nan 0.000 0.272 24 P C -0.717 176.537 177.300 -0.076 0.000 1.230 24 P CA -0.234 62.766 63.100 -0.167 0.000 0.788 24 P CB 0.803 32.216 31.700 -0.478 0.000 0.949 25 T N 2.371 116.848 114.554 -0.128 0.000 2.812 25 T HA 0.487 4.838 4.350 0.000 0.000 0.282 25 T C -0.323 174.266 174.700 -0.186 0.000 0.990 25 T CA -0.477 61.561 62.100 -0.103 0.000 0.960 25 T CB 0.280 69.132 68.868 -0.027 0.000 0.948 25 T HN 0.141 nan 8.240 nan 0.000 0.438 26 L N 3.479 124.568 121.223 -0.223 0.000 2.295 26 L HA 0.703 5.043 4.340 0.000 0.000 0.285 26 L C 0.348 177.170 176.870 -0.079 0.000 1.035 26 L CA -0.664 54.072 54.840 -0.173 0.000 0.806 26 L CB 1.458 43.380 42.059 -0.227 0.000 1.214 26 L HN 0.733 nan 8.230 nan 0.000 0.426 27 S N 3.214 118.897 115.700 -0.028 0.000 2.541 27 S HA 0.746 5.216 4.470 0.000 0.000 0.280 27 S C -0.832 173.788 174.600 0.034 0.000 1.112 27 S CA -0.820 57.377 58.200 -0.006 0.000 0.925 27 S CB 2.006 65.195 63.200 -0.018 0.000 1.067 27 S HN 0.431 nan 8.310 nan 0.000 0.479 28 I N 2.086 122.676 120.570 0.033 0.000 2.441 28 I HA 0.304 4.474 4.170 0.000 0.000 0.295 28 I C 0.259 176.357 176.117 -0.032 0.000 0.994 28 I CA -0.722 60.615 61.300 0.063 0.000 1.144 28 I CB 2.043 40.121 38.000 0.130 0.000 1.314 28 I HN 0.692 nan 8.210 nan 0.000 0.445 29 T N 5.182 119.708 114.554 -0.046 0.000 2.830 29 T HA -0.076 4.274 4.350 0.000 0.000 0.282 29 T C 0.061 174.624 174.700 -0.229 0.000 1.024 29 T CA 0.390 62.421 62.100 -0.115 0.000 1.144 29 T CB -0.218 68.579 68.868 -0.118 0.000 1.035 29 T HN 0.416 nan 8.240 nan 0.000 0.507 30 K N 3.296 123.516 120.400 -0.299 0.000 2.347 30 K HA 0.253 4.573 4.320 0.000 0.000 0.262 30 K C 0.086 176.545 176.600 -0.237 0.000 1.052 30 K CA -0.605 55.331 56.287 -0.585 0.000 0.946 30 K CB 0.750 32.903 32.500 -0.579 0.000 1.220 30 K HN 0.259 nan 8.250 nan 0.000 0.450 31 K N 1.883 122.215 120.400 -0.114 0.000 2.206 31 K HA 0.336 4.656 4.320 0.000 0.000 0.264 31 K C -0.723 175.972 176.600 0.159 0.000 0.967 31 K CA -0.412 55.894 56.287 0.031 0.000 0.844 31 K CB 1.996 34.507 32.500 0.018 0.000 1.099 31 K HN 0.405 nan 8.250 nan 0.000 0.441 32 T N 4.127 118.753 114.554 0.120 0.000 2.812 32 T HA 0.480 4.830 4.350 0.000 0.000 0.282 32 T C -0.176 174.571 174.700 0.078 0.000 0.990 32 T CA -0.580 61.595 62.100 0.125 0.000 0.960 32 T CB 0.828 69.764 68.868 0.113 0.000 0.948 32 T HN 0.299 nan 8.240 nan 0.000 0.438 33 L N 2.794 124.065 121.223 0.079 0.000 2.334 33 L HA 0.581 4.921 4.340 0.000 0.000 0.273 33 L C 1.172 178.071 176.870 0.048 0.000 1.013 33 L CA -1.179 53.695 54.840 0.056 0.000 0.816 33 L CB 1.812 43.907 42.059 0.059 0.000 1.278 33 L HN 0.686 nan 8.230 nan 0.000 0.431 34 T N -1.240 113.335 114.554 0.035 0.000 2.900 34 T HA 0.201 4.551 4.350 0.000 0.000 0.307 34 T C 1.173 175.893 174.700 0.032 0.000 1.065 34 T CA -0.026 62.091 62.100 0.029 0.000 1.105 34 T CB 1.353 70.233 68.868 0.021 0.000 0.979 34 T HN 0.692 nan 8.240 nan 0.000 0.544 35 A N 1.800 124.637 122.820 0.029 0.000 2.019 35 A HA 0.205 4.525 4.320 0.000 0.000 0.219 35 A C 2.568 180.168 177.584 0.027 0.000 1.164 35 A CA 1.602 53.657 52.037 0.031 0.000 0.644 35 A CB -1.354 17.660 19.000 0.024 0.000 0.805 35 A HN 1.208 nan 8.150 nan 0.000 0.449 36 A N -0.090 122.743 122.820 0.021 0.000 1.854 36 A HA -0.107 4.214 4.320 0.000 0.000 0.214 36 A C 1.909 179.503 177.584 0.017 0.000 1.192 36 A CA 1.437 53.484 52.037 0.017 0.000 0.611 36 A CB -0.460 18.547 19.000 0.013 0.000 0.832 36 A HN 0.575 nan 8.150 nan 0.000 0.442 37 E N -0.147 120.064 120.200 0.017 0.000 2.208 37 E HA -0.004 4.346 4.350 0.000 0.000 0.193 37 E C 2.220 178.830 176.600 0.017 0.000 0.988 37 E CA 0.597 57.006 56.400 0.014 0.000 0.828 37 E CB -0.230 29.478 29.700 0.013 0.000 0.763 37 E HN 0.604 nan 8.360 nan 0.000 0.478 38 A N 2.093 124.930 122.820 0.029 0.000 1.865 38 A HA -0.086 4.234 4.320 0.000 0.000 0.217 38 A C -1.305 176.294 177.584 0.025 0.000 1.191 38 A CA 0.475 52.535 52.037 0.039 0.000 0.623 38 A CB -1.494 17.549 19.000 0.073 0.000 0.826 38 A HN 0.098 nan 8.150 nan 0.000 0.444 39 P HA 0.056 nan 4.420 nan 0.000 0.261 39 P C 0.019 177.316 177.300 -0.004 0.000 1.183 39 P CA 0.652 63.761 63.100 0.014 0.000 0.761 39 P CB 0.168 31.879 31.700 0.019 0.000 0.785 40 N N -0.482 118.207 118.700 -0.020 0.000 2.900 40 N HA -0.219 4.522 4.740 0.000 0.000 0.240 40 N C 0.126 175.617 175.510 -0.033 0.000 0.953 40 N CA 1.375 54.408 53.050 -0.028 0.000 0.950 40 N CB -1.699 36.779 38.487 -0.016 0.000 1.102 40 N HN 0.580 nan 8.380 nan 0.000 0.593 41 A N 1.137 123.939 122.820 -0.030 0.000 2.567 41 A HA 0.162 4.482 4.320 0.000 0.000 0.240 41 A C 0.580 178.134 177.584 -0.049 0.000 1.053 41 A CA 0.610 52.628 52.037 -0.031 0.000 0.755 41 A CB 0.212 19.201 19.000 -0.020 0.000 0.978 41 A HN 0.212 nan 8.150 nan 0.000 0.507 42 K N 2.122 122.494 120.400 -0.047 0.000 2.264 42 K HA 0.446 4.766 4.320 0.000 0.000 0.277 42 K C -1.127 175.432 176.600 -0.067 0.000 1.067 42 K CA -0.288 55.963 56.287 -0.061 0.000 0.900 42 K CB 1.330 33.799 32.500 -0.051 0.000 1.124 42 K HN 0.453 nan 8.250 nan 0.000 0.469 43 V N 3.106 122.968 119.914 -0.088 0.000 2.398 43 V HA 0.187 4.307 4.120 0.000 0.000 0.286 43 V C 0.510 176.516 176.094 -0.146 0.000 1.026 43 V CA -0.790 61.453 62.300 -0.096 0.000 0.868 43 V CB 1.508 33.281 31.823 -0.083 0.000 0.982 43 V HN 0.753 nan 8.190 nan 0.000 0.443 47 L N 2.019 123.469 121.223 0.379 0.000 2.265 47 L HA 0.557 4.897 4.340 0.000 0.000 0.289 47 L C -1.094 175.899 176.870 0.204 0.000 1.033 47 L CA 0.235 55.261 54.840 0.309 0.000 0.814 47 L CB 1.277 43.572 42.059 0.393 0.000 1.203 47 L HN 0.458 nan 8.230 nan 0.000 0.423 48 S N 3.331 119.099 115.700 0.115 0.000 2.578 48 S HA 0.809 5.279 4.470 0.000 0.000 0.301 48 S C -0.823 173.796 174.600 0.031 0.000 1.091 48 S CA -0.645 57.596 58.200 0.069 0.000 1.032 48 S CB 2.083 65.306 63.200 0.039 0.000 1.064 48 S HN 0.408 nan 8.310 nan 0.000 0.508 49 V N 1.857 121.787 119.914 0.026 0.000 2.555 49 V HA 0.574 4.694 4.120 0.000 0.000 0.302 49 V C -0.127 175.962 176.094 -0.007 0.000 1.038 49 V CA -0.552 61.734 62.300 -0.023 0.000 0.887 49 V CB 1.646 33.478 31.823 0.015 0.000 0.991 49 V HN 0.895 nan 8.190 nan 0.000 0.434 50 E N 2.355 122.529 120.200 -0.043 0.000 2.343 50 E HA 0.566 4.916 4.350 0.000 0.000 0.270 50 E C 0.581 177.164 176.600 -0.028 0.000 0.895 50 E CA 0.045 56.436 56.400 -0.016 0.000 0.767 50 E CB 2.062 31.752 29.700 -0.016 0.000 1.248 50 E HN 0.977 nan 8.360 nan 0.000 0.440 51 G N 1.843 110.640 108.800 -0.005 0.000 2.143 51 G HA2 -0.260 3.701 3.960 0.000 0.000 0.248 51 G HA3 -0.260 3.701 3.960 0.000 0.000 0.248 51 G C 0.334 175.241 174.900 0.011 0.000 0.991 51 G CA 0.486 45.574 45.100 -0.019 0.000 0.689 51 G HN 0.776 nan 8.290 nan 0.000 0.522 52 A N -1.231 121.642 122.820 0.088 0.000 2.628 52 A HA 0.834 5.154 4.320 0.000 0.000 0.267 52 A C 1.154 178.934 177.584 0.326 0.000 1.159 52 A CA 1.227 53.390 52.037 0.209 0.000 0.972 52 A CB 0.150 19.287 19.000 0.228 0.000 1.211 52 A HN 2.125 nan 8.150 nan 0.000 0.576 53 A N 0.825 123.768 122.820 0.205 0.000 2.546 53 A HA 0.411 4.731 4.320 0.000 0.000 0.243 53 A C 0.506 178.143 177.584 0.087 0.000 1.063 53 A CA 0.719 52.850 52.037 0.157 0.000 0.757 53 A CB -0.173 18.878 19.000 0.085 0.000 0.991 53 A HN 0.547 nan 8.150 nan 0.000 0.503 54 D N 0.499 120.908 120.400 0.014 0.000 3.076 54 D HA -0.123 4.518 4.640 0.000 0.000 0.218 54 D C 0.526 176.823 176.300 -0.005 0.000 1.156 54 D CA 1.724 55.705 54.000 -0.030 0.000 0.921 54 D CB -0.521 40.270 40.800 -0.015 0.000 1.113 54 D HN 0.713 nan 8.370 nan 0.000 0.418 55 K N -0.809 119.630 120.400 0.066 0.000 2.440 55 K HA 0.111 4.432 4.320 0.000 0.000 0.207 55 K C 0.572 177.261 176.600 0.148 0.000 1.112 55 K CA 0.088 56.439 56.287 0.107 0.000 1.036 55 K CB 0.914 33.503 32.500 0.148 0.000 0.935 55 K HN 0.467 nan 8.250 nan 0.000 0.564 56 Y N -2.706 117.570 120.300 -0.040 0.000 2.638 56 Y HA 0.744 5.294 4.550 0.000 0.000 0.339 56 Y C 0.290 176.097 175.900 -0.156 0.000 1.084 56 Y CA -0.970 57.043 58.100 -0.145 0.000 1.068 56 Y CB 1.251 39.505 38.460 -0.343 0.000 1.294 56 Y HN -0.195 nan 8.280 nan 0.000 0.480 57 A N 0.799 123.513 122.820 -0.178 0.000 1.660 57 A HA 0.669 4.989 4.320 0.000 0.000 0.204 57 A C 0.169 177.714 177.584 -0.064 0.000 1.880 57 A CA 0.365 52.280 52.037 -0.203 0.000 1.437 57 A CB -0.602 18.316 19.000 -0.137 0.000 1.444 57 A HN 1.388 nan 8.150 nan 0.000 0.360 58 A N 1.428 124.229 122.820 -0.033 0.000 2.252 58 A HA 0.622 4.942 4.320 0.000 0.000 0.309 58 A C 0.221 177.806 177.584 0.002 0.000 1.285 58 A CA 0.480 52.526 52.037 0.014 0.000 0.900 58 A CB -0.371 18.656 19.000 0.044 0.000 1.157 58 A HN 1.055 nan 8.150 nan 0.000 0.536 59 T N -0.449 114.136 114.554 0.052 0.000 2.916 59 T HA 0.808 5.159 4.350 0.000 0.000 0.292 59 T C -0.198 174.596 174.700 0.157 0.000 1.055 59 T CA -0.253 61.911 62.100 0.108 0.000 1.009 59 T CB 2.033 70.975 68.868 0.123 0.000 1.118 59 T HN 1.455 nan 8.240 nan 0.000 0.497 60 G N 1.745 110.694 108.800 0.249 0.000 2.575 60 G HA2 0.581 4.541 3.960 0.000 0.000 0.279 60 G HA3 0.581 4.541 3.960 0.000 0.000 0.279 60 G C -1.397 173.684 174.900 0.301 0.000 1.460 60 G CA -0.742 44.489 45.100 0.219 0.000 1.214 60 G HN 0.839 nan 8.290 nan 0.000 0.582 61 L N 2.243 123.452 121.223 -0.023 0.000 2.376 61 L HA 0.451 4.791 4.340 0.000 0.000 0.275 61 L C -0.700 176.093 176.870 -0.128 0.000 0.987 61 L CA -1.029 53.865 54.840 0.091 0.000 0.828 61 L CB 2.275 44.389 42.059 0.092 0.000 1.249 61 L HN 0.523 nan 8.230 nan 0.000 0.409 62 H N 3.327 122.443 119.070 0.077 0.000 2.552 62 H HA 0.484 5.040 4.556 0.000 0.000 0.311 62 H C -0.695 174.506 175.328 -0.212 0.000 1.071 62 H CA -0.131 55.883 56.048 -0.057 0.000 1.307 62 H CB 1.268 31.026 29.762 -0.006 0.000 1.416 62 H HN 0.339 nan 8.280 nan 0.000 0.464 63 I N 3.684 123.988 120.570 -0.442 0.000 2.339 63 I HA 0.172 4.342 4.170 0.000 0.000 0.290 63 I C -0.206 175.754 176.117 -0.262 0.000 0.994 63 I CA -0.327 60.701 61.300 -0.454 0.000 1.191 63 I CB 1.121 38.543 38.000 -0.964 0.000 1.343 63 I HN 0.605 nan 8.210 nan 0.000 0.458 64 Q N 6.924 126.686 119.800 -0.063 0.000 2.377 64 Q HA 0.807 5.147 4.340 0.000 0.000 0.271 64 Q C -1.496 174.542 176.000 0.064 0.000 1.077 64 Q CA -0.782 54.952 55.803 -0.115 0.000 0.820 64 Q CB 2.490 31.155 28.738 -0.122 0.000 1.347 64 Q HN 0.524 nan 8.270 nan 0.000 0.444 65 F N -1.759 118.256 119.950 0.107 0.000 2.626 65 F HA 0.437 4.964 4.527 0.000 0.000 0.311 65 F C -0.472 175.410 175.800 0.136 0.000 1.088 65 F CA -1.516 56.576 58.000 0.153 0.000 0.949 65 F CB 0.947 40.072 39.000 0.208 0.000 1.322 65 F HN 0.522 nan 8.300 nan 0.000 0.461 66 D N 2.881 123.508 120.400 0.378 0.000 2.581 66 D HA 0.021 4.661 4.640 0.000 0.000 0.238 66 D C -1.624 174.858 176.300 0.304 0.000 1.145 66 D CA -0.866 53.314 54.000 0.300 0.000 0.866 66 D CB 1.308 42.347 40.800 0.399 0.000 1.151 66 D HN 0.298 nan 8.370 nan 0.000 0.500 67 P HA -0.124 nan 4.420 nan 0.000 0.223 67 P C 0.766 178.171 177.300 0.174 0.000 1.144 67 P CA 1.132 64.311 63.100 0.132 0.000 0.783 67 P CB 0.175 31.911 31.700 0.060 0.000 0.771 68 K N -1.200 119.311 120.400 0.184 0.000 2.366 68 K HA 0.048 4.368 4.320 0.000 0.000 0.198 68 K C 0.876 177.495 176.600 0.032 0.000 1.044 68 K CA 0.280 56.640 56.287 0.122 0.000 0.973 68 K CB -0.178 32.431 32.500 0.183 0.000 0.767 68 K HN 0.233 nan 8.250 nan 0.000 0.475 69 L N 1.008 122.283 121.223 0.087 0.000 2.421 69 L HA 0.246 4.586 4.340 0.000 0.000 0.263 69 L C 0.035 176.944 176.870 0.066 0.000 1.122 69 L CA -0.539 54.290 54.840 -0.018 0.000 0.804 69 L CB 0.751 42.794 42.059 -0.026 0.000 1.150 69 L HN -0.085 nan 8.230 nan 0.000 0.457 70 K N 1.838 122.195 120.400 -0.072 0.000 2.397 70 K HA 0.385 4.706 4.320 0.000 0.000 0.253 70 K C -1.333 175.164 176.600 -0.172 0.000 0.932 70 K CA -0.894 55.373 56.287 -0.033 0.000 0.795 70 K CB 1.849 34.344 32.500 -0.008 0.000 1.159 70 K HN 0.323 nan 8.250 nan 0.000 0.424 71 L N 5.634 126.757 121.223 -0.167 0.000 2.360 71 L HA 0.268 4.608 4.340 0.000 0.000 0.276 71 L C -0.827 175.986 176.870 -0.095 0.000 1.121 71 L CA 0.116 54.839 54.840 -0.195 0.000 0.845 71 L CB 0.448 42.445 42.059 -0.103 0.000 1.143 71 L HN 0.503 nan 8.230 nan 0.000 0.452 72 I N 7.509 128.020 120.570 -0.099 0.000 2.337 72 I HA 0.346 4.516 4.170 0.000 0.000 0.285 72 I C -2.000 174.080 176.117 -0.063 0.000 1.041 72 I CA -2.279 58.981 61.300 -0.066 0.000 1.199 72 I CB 0.501 38.465 38.000 -0.061 0.000 1.370 72 I HN 0.482 nan 8.210 nan 0.000 0.470 73 P HA 0.082 nan 4.420 nan 0.000 0.269 73 P C -0.291 176.991 177.300 -0.031 0.000 1.215 73 P CA -0.093 62.976 63.100 -0.052 0.000 0.780 73 P CB 0.637 32.313 31.700 -0.039 0.000 0.898 74 D N 0.063 120.450 120.400 -0.020 0.000 2.440 74 D HA -0.015 4.625 4.640 0.000 0.000 0.269 74 D C 1.065 177.361 176.300 -0.006 0.000 1.249 74 D CA -0.404 53.590 54.000 -0.009 0.000 1.055 74 D CB -0.037 40.765 40.800 0.002 0.000 1.104 74 D HN 0.541 nan 8.370 nan 0.000 0.561 75 E N -0.967 119.231 120.200 -0.003 0.000 2.265 75 E HA -0.213 4.138 4.350 0.000 0.000 0.196 75 E C 0.370 176.971 176.600 0.001 0.000 0.996 75 E CA 1.056 57.455 56.400 -0.001 0.000 0.832 75 E CB -0.297 29.402 29.700 -0.001 0.000 0.756 75 E HN 0.352 nan 8.360 nan 0.000 0.491 76 D N 0.139 120.542 120.400 0.005 0.000 2.340 76 D HA 0.058 4.698 4.640 0.000 0.000 0.220 76 D C 1.192 177.496 176.300 0.006 0.000 1.039 76 D CA 0.905 54.910 54.000 0.008 0.000 0.866 76 D CB 0.770 41.578 40.800 0.014 0.000 0.913 76 D HN 0.449 nan 8.370 nan 0.000 0.523 77 G N 0.888 109.688 108.800 0.001 0.000 2.159 77 G HA2 -0.256 3.704 3.960 0.000 0.000 0.256 77 G HA3 -0.256 3.704 3.960 0.000 0.000 0.256 77 G C 0.566 175.461 174.900 -0.009 0.000 0.977 77 G CA 0.181 45.278 45.100 -0.004 0.000 0.652 77 G HN 0.581 nan 8.290 nan 0.000 0.531 78 A N 0.098 122.917 122.820 -0.002 0.000 2.492 78 A HA 0.667 4.987 4.320 0.000 0.000 0.254 78 A C 1.528 179.086 177.584 -0.043 0.000 1.091 78 A CA 0.405 52.441 52.037 -0.000 0.000 0.768 78 A CB 0.199 19.221 19.000 0.036 0.000 1.028 78 A HN 0.720 nan 8.150 nan 0.000 0.498 79 L N 1.247 122.410 121.223 -0.100 0.000 2.217 79 L HA 0.154 4.494 4.340 0.000 0.000 0.211 79 L C 1.199 177.886 176.870 -0.305 0.000 1.107 79 L CA 1.229 55.922 54.840 -0.246 0.000 0.783 79 L CB -0.472 41.382 42.059 -0.342 0.000 0.919 79 L HN 0.834 nan 8.230 nan 0.000 0.442 80 A N -1.251 121.497 122.820 -0.119 0.000 2.612 80 A HA 0.671 4.991 4.320 0.000 0.000 0.293 80 A C -0.851 176.932 177.584 0.332 0.000 1.075 80 A CA -0.386 51.709 52.037 0.097 0.000 0.680 80 A CB 1.421 20.439 19.000 0.031 0.000 1.279 80 A HN -0.102 nan 8.150 nan 0.000 0.411 81 T N 1.345 116.156 114.554 0.429 0.000 2.824 81 T HA 0.660 5.011 4.350 0.000 0.000 0.282 81 T C 0.218 175.040 174.700 0.204 0.000 0.993 81 T CA 0.324 62.608 62.100 0.306 0.000 0.967 81 T CB 1.496 70.450 68.868 0.144 0.000 0.960 81 T HN 1.518 nan 8.240 nan 0.000 0.441 82 A N 2.483 125.206 122.820 -0.161 0.000 2.462 82 A HA 0.683 5.003 4.320 0.000 0.000 0.243 82 A C 0.866 178.265 177.584 -0.309 0.000 1.076 82 A CA -0.046 51.576 52.037 -0.691 0.000 0.773 82 A CB -0.000 18.514 19.000 -0.810 0.000 1.010 82 A HN 0.963 nan 8.150 nan 0.000 0.493 83 G N -0.062 108.555 108.800 -0.305 0.000 2.938 83 G HA2 0.440 4.401 3.960 0.000 0.000 0.258 83 G HA3 0.440 4.401 3.960 0.000 0.000 0.258 83 G C 0.689 175.511 174.900 -0.130 0.000 1.356 83 G CA -0.608 44.407 45.100 -0.140 0.000 1.052 83 G HN 0.701 nan 8.290 nan 0.000 0.550 84 R N -0.696 119.761 120.500 -0.072 0.000 2.127 84 R HA -0.106 4.234 4.340 0.000 0.000 0.238 84 R C 2.761 179.033 176.300 -0.046 0.000 1.134 84 R CA 1.284 57.352 56.100 -0.054 0.000 0.975 84 R CB -0.368 29.914 30.300 -0.031 0.000 0.865 84 R HN 0.469 nan 8.270 nan 0.000 0.447 85 A N 0.906 123.709 122.820 -0.029 0.000 2.024 85 A HA -0.092 4.229 4.320 0.000 0.000 0.220 85 A C 2.000 179.578 177.584 -0.010 0.000 1.164 85 A CA 1.730 53.781 52.037 0.024 0.000 0.643 85 A CB -0.237 18.814 19.000 0.085 0.000 0.806 85 A HN 0.370 nan 8.150 nan 0.000 0.451 86 A N -0.100 122.659 122.820 -0.102 0.000 2.379 86 A HA 0.223 4.544 4.320 0.000 0.000 0.236 86 A C 1.792 179.291 177.584 -0.141 0.000 1.272 86 A CA 0.437 52.383 52.037 -0.151 0.000 0.886 86 A CB -0.463 18.357 19.000 -0.301 0.000 0.962 86 A HN 0.678 nan 8.150 nan 0.000 0.504 87 R N -0.355 120.080 120.500 -0.108 0.000 2.152 87 R HA 0.004 4.344 4.340 0.000 0.000 0.232 87 R C 0.888 177.139 176.300 -0.082 0.000 1.117 87 R CA 1.626 57.672 56.100 -0.090 0.000 0.981 87 R CB -0.453 29.806 30.300 -0.068 0.000 0.870 87 R HN 0.463 nan 8.270 nan 0.000 0.451 88 L N 0.921 122.090 121.223 -0.090 0.000 2.556 88 L HA 0.273 4.613 4.340 0.000 0.000 0.226 88 L C 0.680 177.494 176.870 -0.094 0.000 1.089 88 L CA -0.357 54.432 54.840 -0.085 0.000 0.864 88 L CB 0.068 42.073 42.059 -0.090 0.000 1.067 88 L HN 0.053 nan 8.230 nan 0.000 0.477 89 L N 0.856 122.012 121.223 -0.112 0.000 2.490 89 L HA -0.033 4.307 4.340 0.000 0.000 0.274 89 L C 1.287 178.117 176.870 -0.066 0.000 1.201 89 L CA 0.186 54.963 54.840 -0.106 0.000 0.869 89 L CB 0.797 42.789 42.059 -0.112 0.000 1.123 89 L HN 0.153 nan 8.230 nan 0.000 0.484 90 E N 2.077 122.248 120.200 -0.049 0.000 2.112 90 E HA -0.047 4.303 4.350 0.000 0.000 0.190 90 E C -0.180 176.417 176.600 -0.006 0.000 0.979 90 E CA 0.553 56.937 56.400 -0.027 0.000 0.814 90 E CB 0.283 29.970 29.700 -0.022 0.000 0.762 90 E HN 0.354 nan 8.360 nan 0.000 0.460 91 L N 0.925 122.152 121.223 0.007 0.000 2.322 91 L HA 0.385 4.725 4.340 0.000 0.000 0.281 91 L C -1.411 175.498 176.870 0.065 0.000 1.014 91 L CA -0.312 54.550 54.840 0.037 0.000 0.815 91 L CB 1.150 43.236 42.059 0.045 0.000 1.247 91 L HN -0.271 nan 8.230 nan 0.000 0.421 92 K N 5.045 125.508 120.400 0.106 0.000 2.553 92 K HA 0.547 4.867 4.320 0.000 0.000 0.250 92 K C -1.658 175.127 176.600 0.309 0.000 0.953 92 K CA -0.861 55.559 56.287 0.222 0.000 0.800 92 K CB 2.217 34.765 32.500 0.080 0.000 1.243 92 K HN 0.654 nan 8.250 nan 0.000 0.435 93 K N 0.125 120.739 120.400 0.357 0.000 2.523 93 K HA 0.793 5.113 4.320 0.000 0.000 0.257 93 K C -1.642 174.880 176.600 -0.130 0.000 0.932 93 K CA -1.060 55.328 56.287 0.169 0.000 0.812 93 K CB 2.272 34.822 32.500 0.083 0.000 1.326 93 K HN 0.468 nan 8.250 nan 0.000 0.433 94 A N 2.323 125.039 122.820 -0.173 0.000 2.343 94 A HA 0.620 4.940 4.320 0.000 0.000 0.316 94 A C -1.139 176.382 177.584 -0.105 0.000 1.104 94 A CA -0.582 51.252 52.037 -0.338 0.000 0.768 94 A CB 1.007 19.749 19.000 -0.431 0.000 1.213 94 A HN 0.917 nan 8.150 nan 0.000 0.456 95 E N 1.432 121.618 120.200 -0.023 0.000 2.413 95 E HA 0.712 5.062 4.350 0.000 0.000 0.277 95 E C -0.274 176.402 176.600 0.126 0.000 0.958 95 E CA -0.939 55.497 56.400 0.059 0.000 0.779 95 E CB 1.695 31.455 29.700 0.100 0.000 1.278 95 E HN 0.942 nan 8.360 nan 0.000 0.456 96 A N 1.041 123.920 122.820 0.098 0.000 2.466 96 A HA 0.154 4.474 4.320 0.000 0.000 0.238 96 A C -0.135 177.527 177.584 0.131 0.000 1.074 96 A CA 0.867 52.974 52.037 0.117 0.000 0.774 96 A CB 0.389 19.432 19.000 0.072 0.000 1.015 96 A HN 0.836 nan 8.150 nan 0.000 0.498 97 D N -1.435 119.047 120.400 0.137 0.000 3.045 97 D HA 0.188 4.828 4.640 0.000 0.000 0.196 97 D C 0.827 177.156 176.300 0.048 0.000 1.520 97 D CA 1.402 55.463 54.000 0.103 0.000 1.466 97 D CB 0.354 41.251 40.800 0.162 0.000 1.152 97 D HN 0.764 nan 8.370 nan 0.000 0.254 98 T N -2.378 112.196 114.554 0.034 0.000 2.773 98 T HA 0.356 4.706 4.350 0.000 0.000 0.278 98 T C 0.419 175.122 174.700 0.005 0.000 1.011 98 T CA -0.509 61.587 62.100 -0.006 0.000 1.014 98 T CB 1.036 69.873 68.868 -0.053 0.000 1.293 98 T HN -0.079 nan 8.240 nan 0.000 0.554 99 D N 1.123 121.516 120.400 -0.010 0.000 2.218 99 D HA -0.093 4.547 4.640 0.000 0.000 0.204 99 D C 1.051 177.345 176.300 -0.011 0.000 0.976 99 D CA 1.288 55.300 54.000 0.019 0.000 0.853 99 D CB -0.008 40.801 40.800 0.015 0.000 0.939 99 D HN 0.720 nan 8.370 nan 0.000 0.481 100 N N -0.329 118.242 118.700 -0.215 0.000 2.351 100 N HA -0.030 4.710 4.740 0.000 0.000 0.254 100 N C -0.786 174.073 175.510 -1.086 0.000 1.241 100 N CA -0.250 52.341 53.050 -0.764 0.000 0.883 100 N CB 0.541 38.696 38.487 -0.552 0.000 1.202 100 N HN -0.079 nan 8.380 nan 0.000 0.512 101 S N -0.440 115.021 115.700 -0.399 0.000 2.596 101 S HA 0.797 5.268 4.470 0.000 0.000 0.270 101 S C -0.974 173.743 174.600 0.196 0.000 1.155 101 S CA -0.906 57.204 58.200 -0.150 0.000 0.827 101 S CB 1.348 64.468 63.200 -0.133 0.000 1.130 101 S HN 0.264 nan 8.310 nan 0.000 0.467 102 F N -0.790 119.186 119.950 0.044 0.000 2.662 102 F HA 0.901 5.428 4.527 0.000 0.000 0.312 102 F C -1.662 174.118 175.800 -0.033 0.000 1.113 102 F CA -1.610 56.395 58.000 0.009 0.000 0.951 102 F CB 0.972 39.945 39.000 -0.045 0.000 1.344 102 F HN 0.667 nan 8.300 nan 0.000 0.462 103 F N 2.037 121.876 119.950 -0.185 0.000 2.495 103 F HA 0.753 5.280 4.527 0.000 0.000 0.327 103 F C -0.519 175.057 175.800 -0.373 0.000 1.103 103 F CA -0.507 57.198 58.000 -0.491 0.000 0.949 103 F CB 1.812 40.516 39.000 -0.494 0.000 1.142 103 F HN 0.857 nan 8.300 nan 0.000 0.457 104 T N 2.818 116.661 114.554 -1.186 0.000 2.887 104 T HA 0.926 5.276 4.350 0.000 0.000 0.288 104 T C -0.952 173.055 174.700 -1.156 0.000 1.021 104 T CA -0.657 60.751 62.100 -1.154 0.000 1.000 104 T CB 1.598 69.659 68.868 -1.346 0.000 1.034 104 T HN 1.054 nan 8.240 nan 0.000 0.467 105 A N 1.907 124.369 122.820 -0.597 0.000 2.515 105 A HA 0.929 5.249 4.320 0.000 0.000 0.298 105 A C 0.009 177.654 177.584 0.102 0.000 1.059 105 A CA -0.772 51.103 52.037 -0.271 0.000 0.698 105 A CB 1.662 20.526 19.000 -0.226 0.000 1.289 105 A HN 1.483 nan 8.150 nan 0.000 0.404 106 T N -1.274 113.357 114.554 0.128 0.000 2.901 106 T HA 0.925 5.275 4.350 0.000 0.000 0.293 106 T C -0.083 174.660 174.700 0.072 0.000 1.084 106 T CA -0.230 61.950 62.100 0.134 0.000 1.008 106 T CB 1.866 70.821 68.868 0.145 0.000 1.170 106 T HN 2.150 nan 8.240 nan 0.000 0.509 107 G N -0.571 108.252 108.800 0.038 0.000 2.646 107 G HA2 0.660 4.620 3.960 0.000 0.000 0.291 107 G HA3 0.660 4.620 3.960 0.000 0.000 0.291 107 G C -1.379 173.510 174.900 -0.018 0.000 1.445 107 G CA -0.457 44.652 45.100 0.015 0.000 0.814 107 G HN 1.031 nan 8.290 nan 0.000 0.495 108 S N -1.987 113.695 115.700 -0.030 0.000 2.615 108 S HA 0.549 5.020 4.470 0.000 0.000 0.268 108 S C 0.941 175.519 174.600 -0.036 0.000 1.146 108 S CA 0.529 58.702 58.200 -0.045 0.000 0.818 108 S CB 1.036 64.184 63.200 -0.087 0.000 1.111 108 S HN 1.684 nan 8.310 nan 0.000 0.465 109 S N 0.409 116.088 115.700 -0.035 0.000 2.524 109 S HA 0.253 4.724 4.470 0.000 0.000 0.216 109 S C 0.732 175.312 174.600 -0.033 0.000 0.987 109 S CA 0.799 58.984 58.200 -0.026 0.000 0.909 109 S CB -0.414 62.775 63.200 -0.019 0.000 0.781 109 S HN 1.135 nan 8.310 nan 0.000 0.521 110 T N -0.509 114.014 114.554 -0.051 0.000 2.887 110 T HA 0.471 4.821 4.350 0.000 0.000 0.292 110 T C -0.908 173.737 174.700 -0.091 0.000 1.087 110 T CA -1.023 61.043 62.100 -0.057 0.000 1.009 110 T CB 0.936 69.773 68.868 -0.053 0.000 1.203 110 T HN -0.044 nan 8.240 nan 0.000 0.518 111 N N 2.739 121.385 118.700 -0.090 0.000 3.178 111 N HA 0.121 4.861 4.740 0.000 0.000 0.300 111 N C 0.066 175.467 175.510 -0.182 0.000 1.242 111 N CA -0.135 52.833 53.050 -0.138 0.000 1.192 111 N CB -0.303 38.136 38.487 -0.080 0.000 1.463 111 N HN 0.658 nan 8.380 nan 0.000 0.539 112 N N -1.141 117.428 118.700 -0.219 0.000 2.273 112 N HA 0.067 4.807 4.740 0.000 0.000 0.231 112 N C 0.722 176.045 175.510 -0.311 0.000 1.134 112 N CA -0.584 52.342 53.050 -0.207 0.000 0.856 112 N CB -0.034 38.372 38.487 -0.134 0.000 1.068 112 N HN 0.102 nan 8.380 nan 0.000 0.510 113 G N 0.449 108.888 108.800 -0.603 0.000 2.484 113 G HA2 0.232 4.192 3.960 0.000 0.000 0.235 113 G HA3 0.232 4.192 3.960 0.000 0.000 0.235 113 G C 0.021 174.687 174.900 -0.390 0.000 1.282 113 G CA -0.112 44.419 45.100 -0.949 0.000 0.857 113 G HN 0.095 nan 8.290 nan 0.000 0.571 114 K N 0.631 120.995 120.400 -0.059 0.000 2.331 114 K HA 0.384 4.704 4.320 0.000 0.000 0.238 114 K C -0.780 175.961 176.600 0.236 0.000 1.058 114 K CA -0.886 55.454 56.287 0.088 0.000 0.871 114 K CB 1.589 34.099 32.500 0.016 0.000 1.292 114 K HN 0.413 nan 8.250 nan 0.000 0.470 115 D N -0.570 119.919 120.400 0.148 0.000 2.348 115 D HA 0.609 5.249 4.640 0.000 0.000 0.249 115 D C 0.698 177.044 176.300 0.075 0.000 1.110 115 D CA 0.584 54.656 54.000 0.120 0.000 0.967 115 D CB 1.132 41.977 40.800 0.075 0.000 1.139 115 D HN 0.672 nan 8.370 nan 0.000 0.466 116 G N -1.027 107.808 108.800 0.057 0.000 2.342 116 G HA2 -0.103 3.858 3.960 0.000 0.000 0.220 116 G HA3 -0.103 3.858 3.960 0.000 0.000 0.220 116 G C -1.082 173.841 174.900 0.038 0.000 1.243 116 G CA -0.583 44.538 45.100 0.035 0.000 1.083 116 G HN 0.450 nan 8.290 nan 0.000 0.500 117 V N 1.489 121.417 119.914 0.023 0.000 2.470 117 V HA 0.334 4.454 4.120 0.000 0.000 0.276 117 V C 1.652 177.746 176.094 -0.000 0.000 1.040 117 V CA 0.570 62.889 62.300 0.031 0.000 1.008 117 V CB 1.039 32.876 31.823 0.023 0.000 0.990 117 V HN 0.799 nan 8.190 nan 0.000 0.477 118 L N 5.582 126.822 121.223 0.029 0.000 2.130 118 L HA 0.334 4.674 4.340 0.000 0.000 0.200 118 L C 0.073 176.712 176.870 -0.385 0.000 1.075 118 L CA 1.352 56.128 54.840 -0.106 0.000 0.768 118 L CB 0.191 42.305 42.059 0.091 0.000 0.933 118 L HN 0.623 nan 8.230 nan 0.000 0.451 119 W N -1.483 119.917 121.300 0.166 0.000 3.032 119 W HA 0.561 5.221 4.660 0.000 0.000 0.335 119 W C -0.447 176.250 176.519 0.297 0.000 1.154 119 W CA -0.512 56.963 57.345 0.217 0.000 1.204 119 W CB 1.448 31.055 29.460 0.246 0.000 1.416 119 W HN -0.061 nan 8.180 nan 0.000 0.521 120 S N 1.961 117.974 115.700 0.522 0.000 2.536 120 S HA 0.928 5.398 4.470 0.000 0.000 0.298 120 S C -1.087 173.796 174.600 0.470 0.000 1.083 120 S CA -0.631 57.793 58.200 0.372 0.000 0.995 120 S CB 1.585 64.865 63.200 0.134 0.000 1.058 120 S HN 0.612 nan 8.310 nan 0.000 0.488 121 F N -1.300 118.702 119.950 0.086 0.000 2.773 121 F HA 0.808 5.335 4.527 0.000 0.000 0.314 121 F C -1.909 173.865 175.800 -0.044 0.000 1.160 121 F CA -1.373 56.618 58.000 -0.015 0.000 0.920 121 F CB 0.755 39.710 39.000 -0.076 0.000 1.323 121 F HN 0.454 nan 8.300 nan 0.000 0.457 122 V N 2.673 122.592 119.914 0.009 0.000 2.487 122 V HA 0.593 4.713 4.120 0.000 0.000 0.298 122 V C -0.614 175.420 176.094 -0.099 0.000 1.028 122 V CA -0.654 61.584 62.300 -0.104 0.000 0.860 122 V CB 1.714 33.493 31.823 -0.073 0.000 0.991 122 V HN 0.728 nan 8.190 nan 0.000 0.427 123 L N 4.126 125.259 121.223 -0.151 0.000 2.346 123 L HA 0.610 4.950 4.340 0.000 0.000 0.276 123 L C -0.319 176.460 176.870 -0.151 0.000 1.006 123 L CA -0.460 54.270 54.840 -0.183 0.000 0.817 123 L CB 2.124 44.057 42.059 -0.210 0.000 1.272 123 L HN 0.624 nan 8.230 nan 0.000 0.421 124 Q N 1.905 121.615 119.800 -0.150 0.000 2.290 124 Q HA 0.449 4.789 4.340 0.000 0.000 0.259 124 Q C -1.220 174.688 176.000 -0.153 0.000 0.941 124 Q CA -0.672 55.059 55.803 -0.120 0.000 0.912 124 Q CB 2.124 30.810 28.738 -0.087 0.000 1.244 124 Q HN 0.440 nan 8.270 nan 0.000 0.441 125 V N 6.917 126.738 119.914 -0.155 0.000 2.583 125 V HA 0.274 4.394 4.120 0.000 0.000 0.287 125 V C -1.906 174.088 176.094 -0.167 0.000 1.051 125 V CA -1.289 60.871 62.300 -0.233 0.000 1.010 125 V CB 0.858 32.594 31.823 -0.146 0.000 0.988 125 V HN 0.816 nan 8.190 nan 0.000 0.478 126 P HA 0.122 nan 4.420 nan 0.000 0.272 126 P C 0.454 177.741 177.300 -0.022 0.000 1.230 126 P CA -0.148 62.904 63.100 -0.080 0.000 0.788 126 P CB 0.898 32.567 31.700 -0.050 0.000 0.949 127 A N 2.021 124.839 122.820 -0.003 0.000 2.024 127 A HA -0.192 4.128 4.320 0.000 0.000 0.220 127 A C 1.339 178.939 177.584 0.028 0.000 1.164 127 A CA 2.046 54.089 52.037 0.010 0.000 0.643 127 A CB -1.303 17.702 19.000 0.010 0.000 0.806 127 A HN 0.654 nan 8.150 nan 0.000 0.451 128 D N -0.162 120.264 120.400 0.043 0.000 2.325 128 D HA 0.363 5.003 4.640 0.000 0.000 0.225 128 D C 0.483 176.836 176.300 0.088 0.000 1.096 128 D CA 0.327 54.362 54.000 0.058 0.000 0.844 128 D CB -0.687 40.149 40.800 0.059 0.000 0.925 128 D HN 0.350 nan 8.370 nan 0.000 0.513 129 A N 0.290 123.173 122.820 0.105 0.000 2.524 129 A HA 0.306 4.627 4.320 0.000 0.000 0.250 129 A C 0.145 177.792 177.584 0.106 0.000 1.078 129 A CA 0.029 52.165 52.037 0.164 0.000 0.761 129 A CB 0.166 19.276 19.000 0.182 0.000 1.012 129 A HN 0.311 nan 8.150 nan 0.000 0.500 130 Q N 1.983 121.838 119.800 0.092 0.000 2.433 130 Q HA 0.431 4.771 4.340 0.000 0.000 0.279 130 Q C -2.639 173.378 176.000 0.028 0.000 1.105 130 Q CA -2.150 53.682 55.803 0.047 0.000 0.815 130 Q CB 1.981 30.738 28.738 0.031 0.000 1.403 130 Q HN 0.455 nan 8.270 nan 0.000 0.435 131 P HA -0.116 nan 4.420 nan 0.000 0.263 131 P C 0.462 177.751 177.300 -0.018 0.000 1.175 131 P CA 1.648 64.750 63.100 0.004 0.000 0.761 131 P CB 0.313 32.015 31.700 0.003 0.000 0.794 132 G N 1.807 110.588 108.800 -0.032 0.000 2.245 132 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 132 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 132 G C 0.159 174.989 174.900 -0.116 0.000 0.985 132 G CA -0.040 45.020 45.100 -0.066 0.000 0.625 132 G HN 0.522 nan 8.290 nan 0.000 0.536 133 D N 0.801 121.126 120.400 -0.125 0.000 2.472 133 D HA 0.443 5.083 4.640 0.000 0.000 0.237 133 D C 0.459 176.527 176.300 -0.386 0.000 1.141 133 D CA 0.770 54.605 54.000 -0.276 0.000 0.875 133 D CB 0.959 41.621 40.800 -0.230 0.000 1.192 133 D HN 0.514 nan 8.370 nan 0.000 0.450 134 K N 2.344 122.406 120.400 -0.563 0.000 2.535 134 K HA 0.267 4.587 4.320 0.000 0.000 0.250 134 K C -1.690 174.638 176.600 -0.453 0.000 0.948 134 K CA -0.707 55.332 56.287 -0.413 0.000 0.796 134 K CB 0.838 33.152 32.500 -0.310 0.000 1.216 134 K HN 0.272 nan 8.250 nan 0.000 0.432 135 Y N 2.223 122.568 120.300 0.075 0.000 2.338 135 Y HA 0.248 4.799 4.550 0.001 0.000 0.328 135 Y C -0.202 175.814 175.900 0.193 0.000 0.965 135 Y CA -0.999 57.176 58.100 0.125 0.000 1.208 135 Y CB 1.292 39.831 38.460 0.132 0.000 1.132 135 Y HN 0.483 nan 8.280 nan 0.000 0.469 136 D N 2.555 123.132 120.400 0.295 0.000 2.345 136 D HA 0.337 4.978 4.640 0.000 0.000 0.247 136 D C -0.654 175.837 176.300 0.318 0.000 1.108 136 D CA 0.154 54.327 54.000 0.288 0.000 0.894 136 D CB 2.029 42.947 40.800 0.197 0.000 1.203 136 D HN 0.206 nan 8.370 nan 0.000 0.430 137 V N 2.860 122.955 119.914 0.302 0.000 2.482 137 V HA 0.278 4.398 4.120 0.000 0.000 0.295 137 V C -0.298 175.941 176.094 0.242 0.000 1.026 137 V CA -0.661 61.833 62.300 0.323 0.000 0.856 137 V CB 1.538 33.567 31.823 0.343 0.000 1.001 137 V HN 0.392 nan 8.190 nan 0.000 0.424 138 Q N 2.718 122.640 119.800 0.204 0.000 2.397 138 Q HA 0.635 4.975 4.340 0.000 0.000 0.275 138 Q C -1.160 174.900 176.000 0.100 0.000 1.090 138 Q CA -0.930 54.955 55.803 0.137 0.000 0.809 138 Q CB 3.262 32.068 28.738 0.114 0.000 1.362 138 Q HN 0.535 nan 8.270 nan 0.000 0.431 139 V N 1.574 121.548 119.914 0.099 0.000 2.508 139 V HA 0.454 4.574 4.120 0.000 0.000 0.281 139 V C -0.090 176.090 176.094 0.143 0.000 1.041 139 V CA -0.097 62.273 62.300 0.116 0.000 1.016 139 V CB 0.605 32.511 31.823 0.138 0.000 0.984 139 V HN 0.805 nan 8.190 nan 0.000 0.478 140 A N 5.120 128.024 122.820 0.140 0.000 2.350 140 A HA 0.787 5.108 4.320 0.000 0.000 0.324 140 A C -1.288 176.371 177.584 0.125 0.000 1.118 140 A CA -0.570 51.531 52.037 0.106 0.000 0.783 140 A CB 1.136 20.143 19.000 0.011 0.000 1.236 140 A HN 0.807 nan 8.150 nan 0.000 0.457 141 Y N 0.712 120.993 120.300 -0.032 0.000 2.485 141 Y HA 0.655 5.205 4.550 0.000 0.000 0.345 141 Y C -0.285 175.524 175.900 -0.152 0.000 0.998 141 Y CA -0.346 57.673 58.100 -0.135 0.000 1.059 141 Y CB 1.796 40.154 38.460 -0.169 0.000 1.234 141 Y HN 0.790 nan 8.280 nan 0.000 0.461 142 Q N 3.414 122.497 119.800 -1.195 0.000 2.352 142 Q HA 0.293 4.633 4.340 0.000 0.000 0.270 142 Q C -1.658 173.744 176.000 -0.997 0.000 1.006 142 Q CA -0.628 54.701 55.803 -0.791 0.000 0.880 142 Q CB 2.069 30.504 28.738 -0.505 0.000 1.392 142 Q HN 0.739 nan 8.270 nan 0.000 0.401 143 S N 2.404 117.779 115.700 -0.542 0.000 2.516 143 S HA 0.390 4.860 4.470 0.000 0.000 0.282 143 S C -0.662 173.772 174.600 -0.276 0.000 1.286 143 S CA 0.183 58.186 58.200 -0.328 0.000 1.066 143 S CB 0.168 63.286 63.200 -0.138 0.000 0.884 143 S HN 0.488 nan 8.310 nan 0.000 0.491 144 R N 1.188 121.547 120.500 -0.236 0.000 2.836 144 R HA 0.446 4.786 4.340 0.000 0.000 0.269 144 R C 0.903 177.132 176.300 -0.118 0.000 1.010 144 R CA -0.642 55.344 56.100 -0.191 0.000 0.930 144 R CB 1.124 31.285 30.300 -0.231 0.000 1.218 144 R HN 0.629 nan 8.270 nan 0.000 0.473 145 T N -3.645 110.849 114.554 -0.100 0.000 3.015 145 T HA 0.048 4.398 4.350 0.000 0.000 0.250 145 T C 0.769 175.433 174.700 -0.060 0.000 1.057 145 T CA 0.287 62.348 62.100 -0.065 0.000 1.066 145 T CB 0.147 68.983 68.868 -0.053 0.000 0.959 145 T HN 0.666 nan 8.240 nan 0.000 0.488 146 T N 0.394 114.895 114.554 -0.089 0.000 2.908 146 T HA 0.523 4.874 4.350 0.000 0.000 0.290 146 T C -0.533 174.068 174.700 -0.165 0.000 1.034 146 T CA -0.883 61.161 62.100 -0.093 0.000 1.010 146 T CB 1.241 70.057 68.868 -0.087 0.000 1.068 146 T HN 0.038 nan 8.240 nan 0.000 0.481 147 N N 0.896 119.482 118.700 -0.189 0.000 2.714 147 N HA -0.151 4.590 4.740 0.000 0.000 0.252 147 N C -0.261 175.104 175.510 -0.242 0.000 1.014 147 N CA 0.727 53.504 53.050 -0.456 0.000 0.735 147 N CB -1.165 36.701 38.487 -1.034 0.000 0.924 147 N HN 0.835 nan 8.380 nan 0.000 0.540 148 E N 0.344 120.536 120.200 -0.014 0.000 2.437 148 E HA -0.004 4.346 4.350 0.000 0.000 0.263 148 E C -0.150 176.571 176.600 0.201 0.000 1.030 148 E CA 0.049 56.476 56.400 0.045 0.000 0.934 148 E CB 0.549 30.301 29.700 0.086 0.000 0.943 148 E HN 0.111 nan 8.360 nan 0.000 0.444 149 D N 2.826 123.304 120.400 0.130 0.000 2.312 149 D HA 0.250 4.890 4.640 0.000 0.000 0.252 149 D C -0.296 176.231 176.300 0.379 0.000 1.150 149 D CA 0.334 54.486 54.000 0.254 0.000 0.870 149 D CB 0.635 41.394 40.800 -0.068 0.000 1.153 149 D HN 0.203 nan 8.370 nan 0.000 0.457 150 L N 1.727 123.293 121.223 0.572 0.000 2.465 150 L HA 0.551 4.891 4.340 0.000 0.000 0.257 150 L C -1.072 176.187 176.870 0.648 0.000 0.988 150 L CA -1.014 54.183 54.840 0.595 0.000 0.827 150 L CB 2.511 44.785 42.059 0.358 0.000 1.397 150 L HN 0.239 nan 8.230 nan 0.000 0.410 151 F N 1.217 121.383 119.950 0.360 0.000 3.287 151 F HA 0.539 5.067 4.527 0.001 0.000 0.379 151 F C -0.508 175.370 175.800 0.129 0.000 1.268 151 F CA 0.092 58.173 58.000 0.134 0.000 1.220 151 F CB 1.419 40.339 39.000 -0.133 0.000 1.687 151 F HN 0.447 nan 8.300 nan 0.000 0.648 152 T N 2.973 117.510 114.554 -0.029 0.000 2.671 152 T HA 0.425 4.775 4.350 0.000 0.000 0.300 152 T C -1.273 173.444 174.700 0.028 0.000 1.238 152 T CA -0.624 61.525 62.100 0.083 0.000 1.020 152 T CB 1.131 70.088 68.868 0.149 0.000 1.503 152 T HN 0.605 nan 8.240 nan 0.000 0.497 153 N N 0.165 118.902 118.700 0.060 0.000 2.530 153 N HA 0.376 5.116 4.740 0.000 0.000 0.283 153 N C 1.231 176.755 175.510 0.022 0.000 1.238 153 N CA -0.556 52.515 53.050 0.034 0.000 0.971 153 N CB -0.291 38.224 38.487 0.045 0.000 1.195 153 N HN 0.238 nan 8.380 nan 0.000 0.583 154 V N 0.161 120.076 119.914 0.003 0.000 2.343 154 V HA -0.186 3.934 4.120 0.000 0.000 0.247 154 V C 1.958 178.063 176.094 0.019 0.000 1.051 154 V CA 1.804 64.107 62.300 0.004 0.000 1.036 154 V CB -0.754 31.062 31.823 -0.011 0.000 0.654 154 V HN 0.660 nan 8.190 nan 0.000 0.451 155 K N -0.556 119.858 120.400 0.023 0.000 2.365 155 K HA 0.044 4.364 4.320 0.000 0.000 0.197 155 K C 0.616 177.241 176.600 0.041 0.000 1.042 155 K CA 0.015 56.319 56.287 0.029 0.000 0.987 155 K CB 0.022 32.538 32.500 0.025 0.000 0.779 155 K HN 0.299 nan 8.250 nan 0.000 0.484 156 K N 2.307 122.738 120.400 0.052 0.000 3.148 156 K HA -0.175 4.145 4.320 0.000 0.000 0.267 156 K C -0.486 176.154 176.600 0.067 0.000 0.996 156 K CA 1.020 57.349 56.287 0.070 0.000 0.737 156 K CB -1.343 31.201 32.500 0.074 0.000 1.308 156 K HN 0.475 nan 8.250 nan 0.000 0.470 157 D N -0.853 119.582 120.400 0.059 0.000 2.469 157 D HA 0.046 4.686 4.640 0.000 0.000 0.278 157 D C 1.039 177.378 176.300 0.065 0.000 1.231 157 D CA -0.380 53.652 54.000 0.054 0.000 1.075 157 D CB 0.335 41.161 40.800 0.042 0.000 1.121 157 D HN 0.114 nan 8.370 nan 0.000 0.571 158 E N -0.687 119.547 120.200 0.057 0.000 2.110 158 E HA -0.237 4.113 4.350 0.000 0.000 0.193 158 E C 1.653 178.295 176.600 0.069 0.000 0.988 158 E CA 0.866 57.304 56.400 0.063 0.000 0.804 158 E CB 0.048 29.779 29.700 0.051 0.000 0.745 158 E HN 0.630 nan 8.360 nan 0.000 0.458 159 E N -0.486 119.749 120.200 0.059 0.000 2.110 159 E HA -0.151 4.199 4.350 0.000 0.000 0.193 159 E C 1.987 178.637 176.600 0.083 0.000 0.988 159 E CA 1.135 57.571 56.400 0.059 0.000 0.804 159 E CB -0.224 29.503 29.700 0.044 0.000 0.745 159 E HN 0.297 nan 8.360 nan 0.000 0.458 160 G N 1.318 110.172 108.800 0.090 0.000 2.421 160 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 160 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 160 G C 1.495 176.482 174.900 0.145 0.000 1.171 160 G CA 0.792 45.962 45.100 0.116 0.000 0.775 160 G HN 0.296 nan 8.290 nan 0.000 0.543 161 L N 0.241 121.545 121.223 0.135 0.000 2.093 161 L HA 0.283 4.623 4.340 0.000 0.000 0.208 161 L C 1.683 178.653 176.870 0.166 0.000 1.085 161 L CA 0.666 55.604 54.840 0.163 0.000 0.755 161 L CB -0.363 41.780 42.059 0.141 0.000 0.904 161 L HN 0.120 nan 8.230 nan 0.000 0.435 165 A N 1.569 124.348 122.820 -0.068 0.000 1.902 165 A HA -0.179 4.141 4.320 0.000 0.000 0.217 165 A C 1.638 179.092 177.584 -0.216 0.000 1.181 165 A CA 1.415 53.308 52.037 -0.239 0.000 0.623 165 A CB -1.166 17.887 19.000 0.088 0.000 0.818 165 A HN 0.749 nan 8.150 nan 0.000 0.443 166 W N 1.215 122.399 121.300 -0.194 0.000 2.355 166 W HA -0.169 4.491 4.660 -0.000 0.000 0.309 166 W C 1.855 178.198 176.519 -0.294 0.000 1.206 166 W CA 2.366 59.596 57.345 -0.190 0.000 1.284 166 W CB -0.823 28.552 29.460 -0.142 0.000 1.145 166 W HN 0.375 nan 8.180 nan 0.000 0.502 167 T N 1.378 115.779 114.554 -0.254 0.000 2.652 167 T HA -0.238 4.112 4.350 0.000 0.000 0.267 167 T C 1.490 175.773 174.700 -0.694 0.000 1.039 167 T CA 2.132 63.899 62.100 -0.555 0.000 1.153 167 T CB -0.815 67.553 68.868 -0.833 0.000 0.863 167 T HN 0.002 nan 8.240 nan 0.000 0.428 168 F N 1.405 121.066 119.950 -0.482 0.000 2.615 168 F HA 0.078 4.605 4.527 0.000 0.000 0.297 168 F C 2.733 178.268 175.800 -0.441 0.000 1.124 168 F CA 0.849 58.556 58.000 -0.490 0.000 1.451 168 F CB -0.760 37.794 39.000 -0.744 0.000 1.103 168 F HN 0.264 nan 8.300 nan 0.000 0.569 169 T N -4.399 109.932 114.554 -0.371 0.000 3.040 169 T HA 0.057 4.407 4.350 0.000 0.000 0.252 169 T C 1.500 175.950 174.700 -0.416 0.000 1.064 169 T CA 0.505 62.422 62.100 -0.304 0.000 1.110 169 T CB 0.220 68.940 68.868 -0.246 0.000 0.921 169 T HN 0.073 nan 8.240 nan 0.000 0.480 170 Q N -0.014 119.372 119.800 -0.691 0.000 2.171 170 Q HA 0.344 4.684 4.340 0.000 0.000 0.250 170 Q C 1.786 177.372 176.000 -0.689 0.000 0.791 170 Q CA 0.652 55.934 55.803 -0.867 0.000 0.950 170 Q CB 0.751 28.453 28.738 -1.727 0.000 1.151 170 Q HN 0.582 nan 8.270 nan 0.000 0.480 171 G N 0.395 108.820 108.800 -0.625 0.000 3.434 171 G HA2 0.246 4.207 3.960 0.000 0.000 0.258 171 G HA3 0.246 4.207 3.960 0.000 0.000 0.258 171 G C 0.278 175.043 174.900 -0.226 0.000 1.128 171 G CA -0.005 44.911 45.100 -0.305 0.000 0.792 171 G HN -0.017 nan 8.290 nan 0.000 0.539 172 I N 1.184 121.631 120.570 -0.204 0.000 2.330 172 I HA 0.291 4.461 4.170 0.000 0.000 0.289 172 I C -0.404 175.673 176.117 -0.067 0.000 1.001 172 I CA -1.170 60.057 61.300 -0.122 0.000 1.193 172 I CB 1.378 39.336 38.000 -0.071 0.000 1.345 172 I HN 0.111 nan 8.210 nan 0.000 0.461 173 E N 6.734 126.907 120.200 -0.045 0.000 2.063 173 E HA 0.208 4.558 4.350 0.000 0.000 0.265 173 E C -0.576 176.026 176.600 0.003 0.000 0.919 173 E CA -0.628 55.762 56.400 -0.017 0.000 0.756 173 E CB 0.849 30.537 29.700 -0.020 0.000 1.120 173 E HN 0.413 nan 8.360 nan 0.000 0.414 174 Q N 1.783 121.600 119.800 0.029 0.000 2.382 174 Q HA 0.373 4.713 4.340 0.000 0.000 0.229 174 Q C 0.217 176.237 176.000 0.034 0.000 1.006 174 Q CA -0.110 55.729 55.803 0.060 0.000 0.916 174 Q CB 1.587 30.382 28.738 0.095 0.000 1.235 174 Q HN 0.670 nan 8.270 nan 0.000 0.512 175 G N -0.289 108.537 108.800 0.042 0.000 3.108 175 G HA2 0.768 4.728 3.960 0.000 0.000 0.268 175 G HA3 0.768 4.728 3.960 0.000 0.000 0.268 175 G C -1.429 173.486 174.900 0.025 0.000 1.361 175 G CA -0.575 44.455 45.100 -0.117 0.000 1.047 175 G HN 0.650 nan 8.290 nan 0.000 0.540 176 Y N -3.147 117.215 120.300 0.104 0.000 2.810 176 Y HA 0.614 5.164 4.550 0.000 0.000 0.355 176 Y C -1.499 174.468 175.900 0.112 0.000 1.211 176 Y CA -1.515 56.660 58.100 0.124 0.000 1.112 176 Y CB 0.945 39.466 38.460 0.101 0.000 1.383 176 Y HN 0.468 nan 8.280 nan 0.000 0.458 177 I N 3.048 123.888 120.570 0.450 0.000 2.382 177 I HA 0.352 4.522 4.170 0.000 0.000 0.286 177 I C -0.819 175.541 176.117 0.405 0.000 1.002 177 I CA -0.649 60.871 61.300 0.367 0.000 1.135 177 I CB 1.765 39.913 38.000 0.246 0.000 1.288 177 I HN 0.689 nan 8.210 nan 0.000 0.448 178 Q N 5.695 125.682 119.800 0.313 0.000 2.399 178 Q HA 0.759 5.099 4.340 0.000 0.000 0.276 178 Q C -1.629 174.443 176.000 0.120 0.000 1.098 178 Q CA -0.948 54.931 55.803 0.127 0.000 0.827 178 Q CB 2.801 31.504 28.738 -0.058 0.000 1.386 178 Q HN 0.359 nan 8.270 nan 0.000 0.443 179 V N 1.993 121.948 119.914 0.068 0.000 2.427 179 V HA 0.174 4.294 4.120 0.000 0.000 0.286 179 V C 0.190 176.299 176.094 0.026 0.000 1.034 179 V CA -0.713 61.626 62.300 0.064 0.000 0.893 179 V CB 0.999 32.867 31.823 0.074 0.000 0.982 179 V HN 0.949 nan 8.190 nan 0.000 0.452 180 E N 3.645 123.863 120.200 0.030 0.000 2.438 180 E HA 0.155 4.505 4.350 0.000 0.000 0.261 180 E C -0.122 176.480 176.600 0.004 0.000 1.103 180 E CA -0.271 56.139 56.400 0.016 0.000 0.959 180 E CB 0.546 30.259 29.700 0.022 0.000 0.958 180 E HN 0.521 nan 8.360 nan 0.000 0.447 181 S N 0.000 115.698 115.700 -0.003 0.000 2.498 181 S HA 0.000 4.470 4.470 0.000 0.000 0.327 181 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 181 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517