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 3ofq_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.684 174.600 0.141 0.000 1.055 1 S CA 0.000 58.385 58.200 0.308 0.000 1.107 1 S CB 0.000 63.464 63.200 0.440 0.000 0.593 2 R N -0.449 120.108 120.500 0.094 0.000 4.023 2 R HA -0.199 4.141 4.340 0.000 0.000 0.368 2 R C 0.741 177.077 176.300 0.060 0.000 1.187 2 R CA 1.934 58.061 56.100 0.045 0.000 1.089 2 R CB -2.341 27.965 30.300 0.011 0.000 1.574 2 R HN 1.279 nan 8.270 nan 0.000 0.564 3 V N -6.695 113.274 119.914 0.093 0.000 3.195 3 V HA 0.395 4.515 4.120 0.000 0.000 0.256 3 V C 1.231 177.387 176.094 0.103 0.000 1.735 3 V CA 0.631 62.981 62.300 0.083 0.000 1.017 3 V CB -0.075 31.797 31.823 0.080 0.000 0.897 3 V HN 0.135 nan 8.190 nan 0.000 0.387 4 A N 0.937 123.847 122.820 0.150 0.000 2.263 4 A HA 0.167 4.487 4.320 0.000 0.000 0.205 4 A C 1.791 179.426 177.584 0.084 0.000 1.226 4 A CA 1.124 53.260 52.037 0.164 0.000 0.810 4 A CB -0.429 18.708 19.000 0.228 0.000 0.784 4 A HN 0.464 nan 8.150 nan 0.000 0.486 5 K N -0.169 120.266 120.400 0.059 0.000 2.313 5 K HA 0.232 4.552 4.320 0.000 0.000 0.197 5 K C 0.930 177.499 176.600 -0.053 0.000 1.061 5 K CA 0.767 57.058 56.287 0.006 0.000 0.980 5 K CB -0.706 31.816 32.500 0.036 0.000 0.888 5 K HN 0.345 nan 8.250 nan 0.000 0.502 6 A N 4.049 126.853 122.820 -0.027 0.000 2.524 6 A HA 0.094 4.414 4.320 0.000 0.000 0.271 6 A C -1.681 175.837 177.584 -0.109 0.000 1.097 6 A CA -0.635 51.379 52.037 -0.040 0.000 0.791 6 A CB -0.137 18.866 19.000 0.005 0.000 1.028 6 A HN -0.016 nan 8.150 nan 0.000 0.518 7 P HA 0.077 nan 4.420 nan 0.000 0.234 7 P C 0.936 178.131 177.300 -0.174 0.000 1.167 7 P CA 1.000 63.971 63.100 -0.214 0.000 0.763 7 P CB 0.123 31.723 31.700 -0.168 0.000 0.835 8 V N -5.078 114.788 119.914 -0.079 0.000 0.458 8 V HA -0.286 3.834 4.120 0.000 0.000 0.092 8 V C 0.648 176.738 176.094 -0.007 0.000 2.493 8 V CA 1.040 63.335 62.300 -0.008 0.000 3.690 8 V CB -1.882 29.963 31.823 0.037 0.000 0.966 8 V HN -0.061 nan 8.190 nan 0.000 1.014 9 V N -0.238 119.652 119.914 -0.039 0.000 3.456 9 V HA -0.027 4.093 4.120 0.000 0.000 0.495 9 V C -0.562 175.537 176.094 0.008 0.000 0.682 9 V CA 1.129 63.412 62.300 -0.027 0.000 2.042 9 V CB -0.165 31.648 31.823 -0.018 0.000 2.479 9 V HN 2.131 nan 8.190 nan 0.000 0.506 10 V N 4.900 124.825 119.914 0.019 0.000 2.697 10 V HA 0.934 5.054 4.120 0.000 0.000 0.300 10 V C -1.552 174.572 176.094 0.050 0.000 1.115 10 V CA -0.490 61.844 62.300 0.056 0.000 0.912 10 V CB 1.906 33.806 31.823 0.127 0.000 1.024 10 V HN 0.812 nan 8.190 nan 0.000 0.431 11 P HA 0.699 nan 4.420 nan 0.000 0.341 11 P C 0.253 177.570 177.300 0.028 0.000 1.349 11 P CA 0.037 63.151 63.100 0.025 0.000 0.830 11 P CB 0.976 32.683 31.700 0.012 0.000 1.986 12 A N -2.182 120.648 122.820 0.016 0.000 2.310 12 A HA 0.477 4.797 4.320 0.000 0.000 0.260 12 A C 1.356 178.945 177.584 0.010 0.000 1.112 12 A CA 0.535 52.579 52.037 0.013 0.000 0.804 12 A CB -1.166 17.838 19.000 0.007 0.000 1.081 12 A HN 0.871 nan 8.150 nan 0.000 0.499 13 G N -1.802 107.001 108.800 0.005 0.000 2.562 13 G HA2 -0.205 3.755 3.960 0.000 0.000 0.241 13 G HA3 -0.205 3.755 3.960 0.000 0.000 0.241 13 G C 0.894 175.796 174.900 0.003 0.000 1.120 13 G CA 1.133 46.235 45.100 0.002 0.000 0.673 13 G HN 2.378 nan 8.290 nan 0.000 0.519 14 V N -0.307 119.613 119.914 0.011 0.000 2.694 14 V HA 0.504 4.624 4.120 0.000 0.000 0.306 14 V C 1.153 177.245 176.094 -0.003 0.000 1.054 14 V CA 1.143 63.452 62.300 0.015 0.000 1.161 14 V CB 1.436 33.284 31.823 0.040 0.000 0.916 14 V HN 0.367 nan 8.190 nan 0.000 0.490 15 D N 2.879 123.273 120.400 -0.009 0.000 2.429 15 D HA 0.021 4.661 4.640 0.000 0.000 0.242 15 D C 0.602 176.863 176.300 -0.066 0.000 1.076 15 D CA 1.460 55.442 54.000 -0.030 0.000 0.955 15 D CB 0.129 40.918 40.800 -0.020 0.000 1.076 15 D HN 0.976 nan 8.370 nan 0.000 0.448 16 V N 0.324 120.210 119.914 -0.046 0.000 5.534 16 V HA -0.219 3.901 4.120 0.000 0.000 0.325 16 V C -0.462 175.574 176.094 -0.096 0.000 0.622 16 V CA 0.443 62.700 62.300 -0.072 0.000 1.198 16 V CB -1.443 30.267 31.823 -0.189 0.000 1.407 16 V HN 0.346 nan 8.190 nan 0.000 0.477 17 K N 3.604 123.976 120.400 -0.047 0.000 2.483 17 K HA 0.663 4.983 4.320 0.000 0.000 0.256 17 K C -0.557 176.029 176.600 -0.023 0.000 0.961 17 K CA -0.576 55.686 56.287 -0.042 0.000 0.873 17 K CB 1.661 34.141 32.500 -0.034 0.000 1.107 17 K HN 0.608 nan 8.250 nan 0.000 0.432 18 I N 4.965 125.524 120.570 -0.018 0.000 2.297 18 I HA 0.201 4.371 4.170 0.000 0.000 0.291 18 I C 0.210 176.319 176.117 -0.013 0.000 1.033 18 I CA -0.102 61.193 61.300 -0.009 0.000 1.253 18 I CB 0.644 38.648 38.000 0.007 0.000 1.396 18 I HN 0.775 nan 8.210 nan 0.000 0.476 19 N N 5.266 123.957 118.700 -0.016 0.000 2.216 19 N HA -0.007 4.733 4.740 0.000 0.000 0.183 19 N C 1.220 176.721 175.510 -0.015 0.000 1.017 19 N CA 1.122 54.163 53.050 -0.015 0.000 0.861 19 N CB 0.199 38.677 38.487 -0.016 0.000 0.986 19 N HN 0.939 nan 8.380 nan 0.000 0.428 20 G N -0.573 108.216 108.800 -0.018 0.000 2.905 20 G HA2 -0.158 3.802 3.960 0.000 0.000 0.196 20 G HA3 -0.158 3.802 3.960 0.000 0.000 0.196 20 G C 0.905 175.788 174.900 -0.027 0.000 1.044 20 G CA -0.198 44.889 45.100 -0.021 0.000 0.778 20 G HN 0.146 nan 8.290 nan 0.000 0.474 21 Q N -0.068 119.716 119.800 -0.026 0.000 2.586 21 Q HA 0.433 4.773 4.340 0.000 0.000 0.243 21 Q C 1.388 177.367 176.000 -0.034 0.000 0.846 21 Q CA 1.107 56.892 55.803 -0.030 0.000 0.959 21 Q CB 0.948 29.674 28.738 -0.021 0.000 1.227 21 Q HN 0.427 nan 8.270 nan 0.000 0.611 22 V N 0.772 120.669 119.914 -0.029 0.000 3.336 22 V HA 0.506 4.626 4.120 0.000 0.000 0.314 22 V C 0.490 176.564 176.094 -0.032 0.000 1.088 22 V CA -0.487 61.795 62.300 -0.030 0.000 1.033 22 V CB 1.632 33.442 31.823 -0.021 0.000 1.181 22 V HN 0.137 nan 8.190 nan 0.000 0.449 23 I N 0.161 120.713 120.570 -0.031 0.000 3.006 23 I HA 0.585 4.755 4.170 0.000 0.000 0.306 23 I C -1.168 174.940 176.117 -0.016 0.000 1.250 23 I CA -0.368 60.916 61.300 -0.027 0.000 0.996 23 I CB 2.916 40.889 38.000 -0.045 0.000 1.261 23 I HN 0.854 nan 8.210 nan 0.000 0.442 24 T N 1.764 116.313 114.554 -0.009 0.000 3.295 24 T HA 0.619 4.969 4.350 0.000 0.000 0.331 24 T C -1.101 173.601 174.700 0.004 0.000 1.142 24 T CA -0.475 61.624 62.100 -0.002 0.000 1.078 24 T CB 1.508 70.373 68.868 -0.006 0.000 1.150 24 T HN 0.170 nan 8.240 nan 0.000 0.465 25 I N 2.726 123.304 120.570 0.013 0.000 2.411 25 I HA 0.465 4.635 4.170 0.000 0.000 0.284 25 I C -0.153 175.974 176.117 0.016 0.000 1.012 25 I CA -0.757 60.554 61.300 0.019 0.000 1.119 25 I CB 1.803 39.826 38.000 0.039 0.000 1.261 25 I HN 0.551 nan 8.210 nan 0.000 0.448 26 K N 4.640 125.044 120.400 0.007 0.000 2.183 26 K HA 0.777 5.097 4.320 0.000 0.000 0.274 26 K C -0.041 176.562 176.600 0.005 0.000 1.009 26 K CA -0.153 56.137 56.287 0.005 0.000 0.888 26 K CB 1.538 34.038 32.500 -0.001 0.000 1.078 26 K HN 0.776 nan 8.250 nan 0.000 0.459 27 G N 2.507 111.309 108.800 0.004 0.000 3.259 27 G HA2 0.266 4.226 3.960 0.000 0.000 0.178 27 G HA3 0.266 4.226 3.960 0.000 0.000 0.178 27 G C -0.301 174.597 174.900 -0.003 0.000 1.129 27 G CA -0.395 44.705 45.100 0.000 0.000 0.816 27 G HN 0.527 nan 8.290 nan 0.000 0.634 28 K N -0.427 119.968 120.400 -0.008 0.000 2.374 28 K HA 0.244 4.564 4.320 0.000 0.000 0.202 28 K C 0.725 177.320 176.600 -0.008 0.000 1.040 28 K CA 0.172 56.454 56.287 -0.008 0.000 1.085 28 K CB 0.759 33.252 32.500 -0.011 0.000 0.873 28 K HN 0.274 nan 8.250 nan 0.000 0.539 29 N N 0.179 118.874 118.700 -0.008 0.000 2.008 29 N HA 0.020 4.760 4.740 0.000 0.000 0.228 29 N C -0.435 175.078 175.510 0.005 0.000 1.375 29 N CA 0.080 53.127 53.050 -0.005 0.000 0.856 29 N CB 1.298 39.777 38.487 -0.014 0.000 1.096 29 N HN 0.093 nan 8.380 nan 0.000 0.489 30 G N 0.675 109.480 108.800 0.007 0.000 2.873 30 G HA2 0.217 4.177 3.960 0.000 0.000 0.340 30 G HA3 0.217 4.177 3.960 0.000 0.000 0.340 30 G C -0.912 173.997 174.900 0.015 0.000 1.171 30 G CA -0.382 44.730 45.100 0.020 0.000 1.113 30 G HN 0.247 nan 8.290 nan 0.000 0.471 31 E N 2.492 122.700 120.200 0.013 0.000 1.881 31 E HA 0.266 4.616 4.350 0.000 0.000 0.264 31 E C -0.273 176.333 176.600 0.009 0.000 1.243 31 E CA -0.501 55.904 56.400 0.009 0.000 0.965 31 E CB -0.051 29.652 29.700 0.006 0.000 1.055 31 E HN 0.374 nan 8.360 nan 0.000 0.412 32 L N 3.223 124.452 121.223 0.009 0.000 3.052 32 L HA -0.194 4.146 4.340 0.000 0.000 0.652 32 L C -0.081 176.796 176.870 0.012 0.000 1.019 32 L CA 1.312 56.156 54.840 0.007 0.000 1.317 32 L CB -1.864 40.197 42.059 0.004 0.000 1.728 32 L HN 0.577 nan 8.230 nan 0.000 0.839 33 T N 1.196 115.759 114.554 0.016 0.000 3.029 33 T HA 0.664 5.014 4.350 0.000 0.000 0.346 33 T C 0.644 175.352 174.700 0.012 0.000 1.211 33 T CA -1.171 60.941 62.100 0.021 0.000 1.009 33 T CB 0.889 69.779 68.868 0.037 0.000 1.084 33 T HN 0.394 nan 8.240 nan 0.000 0.536 34 R N 2.259 122.763 120.500 0.006 0.000 2.738 34 R HA 0.672 5.012 4.340 0.000 0.000 0.275 34 R C 0.054 176.350 176.300 -0.006 0.000 1.121 34 R CA -0.474 55.625 56.100 -0.002 0.000 1.207 34 R CB -0.402 29.896 30.300 -0.004 0.000 1.141 34 R HN 0.848 nan 8.270 nan 0.000 0.571 35 T N -1.997 112.547 114.554 -0.015 0.000 3.230 35 T HA 0.311 4.661 4.350 0.000 0.000 0.390 35 T C -1.154 173.526 174.700 -0.033 0.000 1.761 35 T CA -0.984 61.102 62.100 -0.024 0.000 1.129 35 T CB 0.499 69.350 68.868 -0.029 0.000 1.583 35 T HN 0.177 nan 8.240 nan 0.000 0.480 36 L N 2.318 123.521 121.223 -0.033 0.000 2.334 36 L HA 0.703 5.043 4.340 0.000 0.000 0.276 36 L C 0.175 177.018 176.870 -0.045 0.000 1.014 36 L CA -0.451 54.368 54.840 -0.035 0.000 0.815 36 L CB 1.636 43.680 42.059 -0.024 0.000 1.268 36 L HN 0.756 nan 8.230 nan 0.000 0.428 37 N N 0.230 118.901 118.700 -0.049 0.000 2.530 37 N HA 0.496 5.236 4.740 0.000 0.000 0.283 37 N C -0.028 175.462 175.510 -0.034 0.000 1.238 37 N CA -0.500 52.517 53.050 -0.055 0.000 0.971 37 N CB 1.173 39.614 38.487 -0.076 0.000 1.195 37 N HN 0.699 nan 8.380 nan 0.000 0.583 38 D N -2.034 118.350 120.400 -0.028 0.000 2.449 38 D HA 0.257 4.897 4.640 0.000 0.000 0.255 38 D C -0.706 175.596 176.300 0.004 0.000 1.121 38 D CA -0.084 53.913 54.000 -0.005 0.000 0.830 38 D CB 0.674 41.478 40.800 0.007 0.000 1.280 38 D HN 0.454 nan 8.370 nan 0.000 0.522 39 A N 0.774 123.582 122.820 -0.020 0.000 1.482 39 A HA 0.460 4.780 4.320 0.000 0.000 0.243 39 A C -0.742 176.797 177.584 -0.075 0.000 1.280 39 A CA -0.236 51.777 52.037 -0.040 0.000 1.073 39 A CB -0.374 18.637 19.000 0.018 0.000 0.937 39 A HN 0.426 nan 8.150 nan 0.000 0.497 40 V N -1.619 118.237 119.914 -0.096 0.000 3.065 40 V HA 0.965 5.085 4.120 0.000 0.000 0.312 40 V C -0.291 175.741 176.094 -0.102 0.000 1.412 40 V CA -0.682 61.553 62.300 -0.109 0.000 1.039 40 V CB 1.755 33.514 31.823 -0.107 0.000 1.077 40 V HN 0.723 nan 8.190 nan 0.000 0.473 41 E N 0.295 120.449 120.200 -0.077 0.000 3.651 41 E HA 0.444 4.794 4.350 0.000 0.000 0.220 41 E C -0.838 175.795 176.600 0.054 0.000 1.222 41 E CA -0.292 56.082 56.400 -0.044 0.000 1.114 41 E CB 1.188 30.835 29.700 -0.088 0.000 1.278 41 E HN 0.878 nan 8.360 nan 0.000 0.412 42 V N 2.912 122.862 119.914 0.060 0.000 2.557 42 V HA 0.172 4.292 4.120 0.000 0.000 0.301 42 V C -0.645 175.577 176.094 0.213 0.000 1.026 42 V CA 0.753 63.171 62.300 0.196 0.000 1.137 42 V CB 0.291 32.145 31.823 0.052 0.000 0.917 42 V HN 0.423 nan 8.190 nan 0.000 0.484 43 K N 5.231 125.815 120.400 0.307 0.000 2.477 43 K HA 0.398 4.718 4.320 0.000 0.000 0.255 43 K C -0.144 176.539 176.600 0.138 0.000 0.952 43 K CA -0.828 55.547 56.287 0.146 0.000 0.826 43 K CB 1.845 34.370 32.500 0.042 0.000 1.331 43 K HN 0.794 nan 8.250 nan 0.000 0.437 44 H N 0.916 119.996 119.070 0.018 0.000 3.360 44 H HA 0.151 4.707 4.556 0.000 0.000 0.262 44 H C 0.788 176.102 175.328 -0.023 0.000 1.149 44 H CA 1.167 57.215 56.048 0.000 0.000 1.181 44 H CB 0.917 30.696 29.762 0.028 0.000 1.564 44 H HN 0.865 nan 8.280 nan 0.000 0.565 45 A N 1.269 124.098 122.820 0.015 0.000 3.386 45 A HA -0.368 3.952 4.320 0.000 0.000 0.340 45 A C 1.124 178.741 177.584 0.054 0.000 1.797 45 A CA 2.559 54.586 52.037 -0.016 0.000 0.939 45 A CB -1.516 17.425 19.000 -0.099 0.000 1.453 45 A HN 0.538 nan 8.150 nan 0.000 0.623 46 D N -4.140 116.272 120.400 0.020 0.000 1.769 46 D HA 0.136 4.776 4.640 0.000 0.000 0.521 46 D C 0.448 176.816 176.300 0.113 0.000 0.976 46 D CA 0.600 54.673 54.000 0.122 0.000 1.053 46 D CB -0.181 40.650 40.800 0.050 0.000 1.746 46 D HN 0.420 nan 8.370 nan 0.000 0.532 47 N N 0.144 118.792 118.700 -0.087 0.000 2.160 47 N HA 0.120 4.860 4.740 0.000 0.000 0.226 47 N C 0.403 175.762 175.510 -0.252 0.000 1.256 47 N CA 0.415 53.412 53.050 -0.087 0.000 0.890 47 N CB 1.896 40.365 38.487 -0.030 0.000 1.116 47 N HN 0.308 nan 8.380 nan 0.000 0.517 48 T N -1.901 112.363 114.554 -0.482 0.000 2.548 48 T HA 0.666 5.016 4.350 0.000 0.000 0.214 48 T C -0.497 173.851 174.700 -0.585 0.000 0.873 48 T CA -0.557 61.298 62.100 -0.407 0.000 1.180 48 T CB 1.185 69.895 68.868 -0.263 0.000 1.960 48 T HN -0.122 nan 8.240 nan 0.000 0.505 49 L N 0.703 121.692 121.223 -0.390 0.000 3.953 49 L HA 0.352 4.692 4.340 0.000 0.000 0.212 49 L C -1.140 175.339 176.870 -0.651 0.000 1.067 49 L CA 0.113 54.759 54.840 -0.322 0.000 1.376 49 L CB -0.049 41.971 42.059 -0.065 0.000 1.648 49 L HN 0.935 nan 8.230 nan 0.000 0.727 50 T N 2.150 116.313 114.554 -0.652 0.000 2.940 50 T HA 0.862 5.212 4.350 0.000 0.000 0.288 50 T C -0.556 173.661 174.700 -0.805 0.000 1.033 50 T CA -0.102 61.478 62.100 -0.867 0.000 1.033 50 T CB 1.321 69.957 68.868 -0.388 0.000 1.079 50 T HN 0.182 nan 8.240 nan 0.000 0.496 51 F N -0.529 119.398 119.950 -0.038 0.000 2.679 51 F HA 0.907 5.434 4.527 0.000 0.000 0.341 51 F C 0.686 176.404 175.800 -0.137 0.000 1.095 51 F CA -1.093 56.864 58.000 -0.072 0.000 1.004 51 F CB 1.274 40.242 39.000 -0.054 0.000 1.388 51 F HN 0.818 nan 8.300 nan 0.000 0.505 52 G N -0.792 108.008 108.800 -0.001 0.000 2.645 52 G HA2 0.660 4.620 3.960 0.000 0.000 0.292 52 G HA3 0.660 4.620 3.960 0.000 0.000 0.292 52 G C -3.350 171.347 174.900 -0.339 0.000 1.415 52 G CA -1.434 43.485 45.100 -0.302 0.000 0.785 52 G HN 0.370 nan 8.290 nan 0.000 0.483 53 P HA 0.473 nan 4.420 nan 0.000 0.312 53 P C -0.816 176.299 177.300 -0.309 0.000 1.308 53 P CA -0.419 62.423 63.100 -0.429 0.000 0.743 53 P CB 1.409 32.721 31.700 -0.646 0.000 1.364 54 R N -1.303 119.058 120.500 -0.232 0.000 2.837 54 R HA 0.262 4.602 4.340 0.000 0.000 0.271 54 R C -0.346 175.829 176.300 -0.209 0.000 0.993 54 R CA -0.900 55.044 56.100 -0.260 0.000 0.931 54 R CB 0.884 30.956 30.300 -0.381 0.000 1.206 54 R HN 0.465 nan 8.270 nan 0.000 0.474 55 D N 1.295 121.576 120.400 -0.197 0.000 2.536 55 D HA -0.060 4.580 4.640 0.000 0.000 0.260 55 D C 0.546 176.917 176.300 0.117 0.000 1.270 55 D CA 1.538 55.510 54.000 -0.047 0.000 0.934 55 D CB 0.210 40.985 40.800 -0.041 0.000 1.129 55 D HN 0.752 nan 8.370 nan 0.000 0.533 56 G N 3.533 112.439 108.800 0.176 0.000 2.371 56 G HA2 -0.292 3.668 3.960 0.000 0.000 0.299 56 G HA3 -0.292 3.668 3.960 0.000 0.000 0.299 56 G C -0.085 175.053 174.900 0.398 0.000 1.014 56 G CA 0.541 45.785 45.100 0.239 0.000 1.097 56 G HN 0.622 nan 8.290 nan 0.000 0.512 57 Y N -0.533 119.790 120.300 0.040 0.000 2.914 57 Y HA 0.679 5.229 4.550 0.000 0.000 0.324 57 Y C 1.092 177.017 175.900 0.042 0.000 1.280 57 Y CA -0.831 57.288 58.100 0.030 0.000 1.133 57 Y CB 0.949 39.418 38.460 0.015 0.000 1.395 57 Y HN 0.454 nan 8.280 nan 0.000 0.645 58 A N 0.481 123.409 122.820 0.180 0.000 2.332 58 A HA 0.149 4.469 4.320 0.000 0.000 0.258 58 A C -0.532 177.131 177.584 0.132 0.000 1.087 58 A CA -0.178 51.922 52.037 0.106 0.000 0.802 58 A CB -0.469 18.567 19.000 0.061 0.000 1.042 58 A HN 0.809 nan 8.150 nan 0.000 0.489 59 D N 0.383 120.848 120.400 0.109 0.000 4.216 59 D HA -0.003 4.637 4.640 0.000 0.000 0.187 59 D C 0.526 176.919 176.300 0.155 0.000 1.247 59 D CA 1.019 55.092 54.000 0.123 0.000 0.671 59 D CB -1.724 39.130 40.800 0.089 0.000 1.061 59 D HN 0.774 nan 8.370 nan 0.000 0.511 60 G N -1.314 107.610 108.800 0.207 0.000 2.634 60 G HA2 0.303 4.263 3.960 0.000 0.000 0.255 60 G HA3 0.303 4.263 3.960 0.000 0.000 0.255 60 G C 0.415 175.527 174.900 0.352 0.000 1.205 60 G CA -0.219 44.991 45.100 0.183 0.000 0.884 60 G HN 0.467 nan 8.290 nan 0.000 0.549 61 W N -1.246 120.080 121.300 0.043 0.000 0.692 61 W HA -0.344 4.316 4.660 -0.000 0.000 0.217 61 W C 2.273 178.820 176.519 0.046 0.000 0.920 61 W CA 2.326 59.698 57.345 0.045 0.000 0.374 61 W CB -1.688 27.794 29.460 0.036 0.000 1.907 61 W HN 0.798 nan 8.180 nan 0.000 1.212 62 A N -0.773 122.214 122.820 0.279 0.000 2.119 62 A HA -0.055 4.265 4.320 0.000 0.000 0.217 62 A C 1.738 179.387 177.584 0.109 0.000 1.153 62 A CA 1.962 54.097 52.037 0.163 0.000 0.692 62 A CB -0.469 18.608 19.000 0.129 0.000 0.799 62 A HN 0.423 nan 8.150 nan 0.000 0.458 63 Q N -1.270 118.587 119.800 0.095 0.000 2.392 63 Q HA 0.390 4.730 4.340 0.000 0.000 0.203 63 Q C 1.509 177.519 176.000 0.018 0.000 0.917 63 Q CA 0.981 56.811 55.803 0.045 0.000 0.939 63 Q CB -0.095 28.664 28.738 0.035 0.000 1.063 63 Q HN 0.543 nan 8.270 nan 0.000 0.516 64 A N -1.287 121.561 122.820 0.046 0.000 1.938 64 A HA 0.323 4.643 4.320 0.000 0.000 0.207 64 A C 2.082 179.743 177.584 0.128 0.000 1.292 64 A CA 0.628 52.699 52.037 0.056 0.000 0.700 64 A CB -1.003 18.026 19.000 0.049 0.000 0.947 64 A HN 0.405 nan 8.150 nan 0.000 0.476 65 G N 0.478 109.371 108.800 0.156 0.000 2.505 65 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 65 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 65 G C 1.755 176.727 174.900 0.120 0.000 1.145 65 G CA 2.637 47.833 45.100 0.159 0.000 0.761 65 G HN 0.697 nan 8.290 nan 0.000 0.571 66 T N -0.153 114.449 114.554 0.080 0.000 2.674 66 T HA 0.065 4.415 4.350 0.000 0.000 0.265 66 T C 2.628 177.341 174.700 0.022 0.000 1.039 66 T CA 2.103 64.232 62.100 0.047 0.000 1.150 66 T CB -0.731 68.154 68.868 0.029 0.000 0.864 66 T HN 0.498 nan 8.240 nan 0.000 0.427 67 A N 2.152 124.960 122.820 -0.020 0.000 1.948 67 A HA -0.170 4.150 4.320 0.000 0.000 0.220 67 A C 2.523 180.033 177.584 -0.124 0.000 1.177 67 A CA 1.925 53.881 52.037 -0.134 0.000 0.636 67 A CB -0.813 18.029 19.000 -0.264 0.000 0.815 67 A HN 0.423 nan 8.150 nan 0.000 0.449 68 R N -0.163 120.395 120.500 0.096 0.000 2.073 68 R HA -0.012 4.328 4.340 0.000 0.000 0.229 68 R C 2.287 178.715 176.300 0.213 0.000 1.120 68 R CA 1.601 57.941 56.100 0.400 0.000 0.967 68 R CB -0.856 29.756 30.300 0.519 0.000 0.862 68 R HN 0.435 nan 8.270 nan 0.000 0.436 69 A N 1.321 124.221 122.820 0.134 0.000 1.972 69 A HA -0.166 4.154 4.320 0.000 0.000 0.219 69 A C 2.142 179.774 177.584 0.080 0.000 1.169 69 A CA 1.683 53.779 52.037 0.098 0.000 0.635 69 A CB -0.382 18.661 19.000 0.072 0.000 0.810 69 A HN 0.412 nan 8.150 nan 0.000 0.446 70 L N -2.895 118.359 121.223 0.052 0.000 2.221 70 L HA 0.215 4.555 4.340 0.000 0.000 0.202 70 L C 1.979 178.880 176.870 0.052 0.000 1.074 70 L CA 1.019 55.879 54.840 0.033 0.000 0.795 70 L CB -0.860 41.197 42.059 -0.004 0.000 0.960 70 L HN 0.143 nan 8.230 nan 0.000 0.458 71 L N 1.691 122.932 121.223 0.031 0.000 2.017 71 L HA -0.180 4.160 4.340 0.000 0.000 0.208 71 L C 2.614 179.560 176.870 0.127 0.000 1.073 71 L CA 2.374 57.239 54.840 0.042 0.000 0.745 71 L CB -1.265 40.757 42.059 -0.061 0.000 0.894 71 L HN 0.805 nan 8.230 nan 0.000 0.432 72 N N -0.331 118.473 118.700 0.174 0.000 2.188 72 N HA -0.192 4.548 4.740 0.000 0.000 0.184 72 N C 1.673 177.271 175.510 0.147 0.000 1.018 72 N CA 1.894 55.044 53.050 0.167 0.000 0.858 72 N CB -0.370 38.215 38.487 0.164 0.000 0.989 72 N HN 0.456 nan 8.380 nan 0.000 0.426 73 S N 0.116 115.918 115.700 0.170 0.000 2.428 73 S HA -0.047 4.423 4.470 0.000 0.000 0.230 73 S C 2.164 176.971 174.600 0.344 0.000 1.014 73 S CA 0.539 58.899 58.200 0.266 0.000 0.957 73 S CB -0.446 62.905 63.200 0.251 0.000 0.784 73 S HN 0.337 nan 8.310 nan 0.000 0.499 74 M N 1.163 120.895 119.600 0.220 0.000 2.132 74 M HA 0.001 4.481 4.480 0.000 0.000 0.263 74 M C 1.937 178.316 176.300 0.131 0.000 1.065 74 M CA 1.267 56.682 55.300 0.192 0.000 1.122 74 M CB -0.245 32.422 32.600 0.112 0.000 1.365 74 M HN 0.264 nan 8.290 nan 0.000 0.411 75 V N 0.684 120.662 119.914 0.107 0.000 2.626 75 V HA -0.228 3.892 4.120 0.000 0.000 0.252 75 V C 1.991 178.098 176.094 0.022 0.000 1.067 75 V CA 1.047 63.389 62.300 0.070 0.000 1.081 75 V CB -0.549 31.328 31.823 0.090 0.000 0.686 75 V HN 0.458 nan 8.190 nan 0.000 0.468 76 I N 0.468 121.046 120.570 0.013 0.000 3.684 76 I HA 0.107 4.277 4.170 0.000 0.000 0.304 76 I C 1.950 177.870 176.117 -0.327 0.000 1.278 76 I CA 1.181 62.423 61.300 -0.097 0.000 1.272 76 I CB -1.032 36.938 38.000 -0.051 0.000 1.029 76 I HN 0.365 nan 8.210 nan 0.000 0.458 77 G N 0.477 109.136 108.800 -0.234 0.000 3.228 77 G HA2 0.221 4.181 3.960 0.000 0.000 0.245 77 G HA3 0.221 4.181 3.960 0.000 0.000 0.245 77 G C 1.263 176.109 174.900 -0.090 0.000 1.051 77 G CA 0.528 45.407 45.100 -0.368 0.000 0.809 77 G HN 0.270 nan 8.290 nan 0.000 0.531 78 V N -1.869 118.017 119.914 -0.047 0.000 3.644 78 V HA 0.289 4.409 4.120 0.000 0.000 0.267 78 V C 1.133 177.209 176.094 -0.031 0.000 1.277 78 V CA 1.294 63.587 62.300 -0.011 0.000 1.096 78 V CB 0.015 31.847 31.823 0.015 0.000 0.828 78 V HN 0.241 nan 8.190 nan 0.000 0.446 79 T N -3.245 111.273 114.554 -0.059 0.000 3.823 79 T HA 0.511 4.861 4.350 0.000 0.000 0.261 79 T C 0.232 174.887 174.700 -0.076 0.000 0.983 79 T CA 0.186 62.256 62.100 -0.051 0.000 1.151 79 T CB 0.761 69.611 68.868 -0.030 0.000 1.062 79 T HN 0.346 nan 8.240 nan 0.000 0.542 80 E N 0.542 120.676 120.200 -0.110 0.000 2.094 80 E HA 0.293 4.643 4.350 0.000 0.000 0.254 80 E C 0.468 176.981 176.600 -0.145 0.000 1.086 80 E CA 1.005 57.330 56.400 -0.126 0.000 1.741 80 E CB 0.769 30.373 29.700 -0.160 0.000 3.572 80 E HN 1.023 nan 8.360 nan 0.000 0.995 81 G N 1.002 109.660 108.800 -0.238 0.000 2.539 81 G HA2 -0.000 3.960 3.960 0.000 0.000 0.686 81 G HA3 -0.000 3.960 3.960 0.000 0.000 0.686 81 G C -1.140 173.575 174.900 -0.310 0.000 1.258 81 G CA -0.311 44.675 45.100 -0.191 0.000 0.846 81 G HN 0.004 nan 8.290 nan 0.000 0.647 82 F N 1.334 121.294 119.950 0.016 0.000 2.480 82 F HA 0.688 5.215 4.527 0.000 0.000 0.329 82 F C 1.650 177.463 175.800 0.022 0.000 1.091 82 F CA 0.231 58.242 58.000 0.020 0.000 0.972 82 F CB 1.925 40.937 39.000 0.020 0.000 1.150 82 F HN 0.896 nan 8.300 nan 0.000 0.467 83 T N 0.428 115.137 114.554 0.258 0.000 2.718 83 T HA 0.354 4.704 4.350 0.000 0.000 0.377 83 T C -0.381 174.396 174.700 0.127 0.000 1.072 83 T CA -0.353 61.835 62.100 0.148 0.000 1.065 83 T CB 0.379 69.323 68.868 0.127 0.000 1.194 83 T HN 0.627 nan 8.240 nan 0.000 0.517 84 K N -0.662 119.799 120.400 0.101 0.000 2.680 84 K HA 0.549 4.869 4.320 0.000 0.000 0.295 84 K C -1.655 175.004 176.600 0.099 0.000 1.052 84 K CA -1.056 55.286 56.287 0.091 0.000 0.863 84 K CB 1.444 33.987 32.500 0.072 0.000 1.549 84 K HN 1.241 nan 8.250 nan 0.000 0.391 85 K N -0.973 119.489 120.400 0.103 0.000 4.082 85 K HA 0.324 4.644 4.320 0.000 0.000 0.511 85 K C -1.457 175.231 176.600 0.147 0.000 1.119 85 K CA -0.894 55.468 56.287 0.124 0.000 0.940 85 K CB -0.048 32.537 32.500 0.141 0.000 1.402 85 K HN 0.498 nan 8.250 nan 0.000 0.569 86 L N 1.002 122.316 121.223 0.152 0.000 2.389 86 L HA -0.043 4.297 4.340 0.000 0.000 0.276 86 L C -0.697 176.245 176.870 0.120 0.000 1.251 86 L CA -0.319 54.606 54.840 0.142 0.000 0.718 86 L CB 0.714 42.796 42.059 0.038 0.000 0.962 86 L HN 0.747 nan 8.230 nan 0.000 0.561 87 Q N 1.211 121.087 119.800 0.128 0.000 2.361 87 Q HA 0.464 4.804 4.340 0.000 0.000 0.276 87 Q C -0.735 175.335 176.000 0.116 0.000 1.022 87 Q CA -0.122 55.742 55.803 0.101 0.000 0.898 87 Q CB 1.117 29.903 28.738 0.079 0.000 1.246 87 Q HN 0.379 nan 8.270 nan 0.000 0.410 88 L N -0.130 121.160 121.223 0.112 0.000 2.388 88 L HA 0.793 5.133 4.340 0.000 0.000 0.264 88 L C -1.082 175.845 176.870 0.096 0.000 0.998 88 L CA -1.117 53.811 54.840 0.147 0.000 0.817 88 L CB 1.897 44.085 42.059 0.215 0.000 1.338 88 L HN 0.445 nan 8.230 nan 0.000 0.414 89 V N 1.332 121.278 119.914 0.054 0.000 2.628 89 V HA 1.034 5.154 4.120 0.000 0.000 0.306 89 V C 0.594 176.386 176.094 -0.504 0.000 1.045 89 V CA 0.555 62.781 62.300 -0.124 0.000 0.905 89 V CB 0.786 32.571 31.823 -0.062 0.000 0.997 89 V HN 1.324 nan 8.190 nan 0.000 0.436 90 G N 2.703 111.058 108.800 -0.743 0.000 2.384 90 G HA2 0.254 4.214 3.960 0.000 0.000 0.150 90 G HA3 0.254 4.214 3.960 0.000 0.000 0.150 90 G C -0.190 174.204 174.900 -0.844 0.000 1.269 90 G CA 0.537 44.891 45.100 -1.242 0.000 1.094 90 G HN 1.295 nan 8.290 nan 0.000 0.467 91 V N -1.690 117.775 119.914 -0.748 0.000 6.942 91 V HA 0.803 4.923 4.120 0.000 0.000 0.217 91 V C 2.525 178.814 176.094 0.325 0.000 1.638 91 V CA 1.400 63.699 62.300 -0.003 0.000 0.756 91 V CB -0.272 31.631 31.823 0.135 0.000 1.773 91 V HN 2.162 nan 8.190 nan 0.000 0.336 92 G N -0.809 108.201 108.800 0.350 0.000 2.656 92 G HA2 -0.334 3.626 3.960 0.000 0.000 0.223 92 G HA3 -0.334 3.626 3.960 0.000 0.000 0.223 92 G C 0.691 175.770 174.900 0.298 0.000 1.130 92 G CA 1.514 46.763 45.100 0.247 0.000 0.758 92 G HN 0.848 nan 8.290 nan 0.000 0.608 93 Y N 2.035 122.366 120.300 0.052 0.000 2.974 93 Y HA -0.225 4.325 4.550 0.000 0.000 0.269 93 Y C 1.641 177.572 175.900 0.053 0.000 1.102 93 Y CA 0.399 58.537 58.100 0.063 0.000 0.929 93 Y CB -0.754 37.742 38.460 0.059 0.000 1.172 93 Y HN 0.482 nan 8.280 nan 0.000 0.356 94 R N 2.020 122.603 120.500 0.140 0.000 2.601 94 R HA 0.947 5.287 4.340 0.000 0.000 0.220 94 R C -0.594 175.756 176.300 0.082 0.000 1.329 94 R CA -0.642 55.517 56.100 0.099 0.000 1.043 94 R CB 1.238 31.579 30.300 0.068 0.000 1.807 94 R HN 0.407 nan 8.270 nan 0.000 0.537 95 A N -1.051 121.805 122.820 0.061 0.000 2.045 95 A HA 0.478 4.798 4.320 0.000 0.000 0.298 95 A C -0.335 177.272 177.584 0.039 0.000 1.052 95 A CA -0.107 51.961 52.037 0.051 0.000 0.961 95 A CB 0.594 19.628 19.000 0.057 0.000 1.350 95 A HN 0.841 nan 8.150 nan 0.000 0.352 96 A N 1.665 124.504 122.820 0.032 0.000 1.956 96 A HA 0.468 4.788 4.320 0.000 0.000 0.212 96 A C 1.358 178.953 177.584 0.019 0.000 1.188 96 A CA 1.270 53.321 52.037 0.024 0.000 0.675 96 A CB -0.885 18.127 19.000 0.020 0.000 0.845 96 A HN 2.371 nan 8.150 nan 0.000 0.455 97 V N -1.371 118.553 119.914 0.017 0.000 5.919 97 V HA -0.241 3.879 4.120 0.000 0.000 0.195 97 V C -0.243 175.855 176.094 0.005 0.000 0.690 97 V CA 1.345 63.651 62.300 0.010 0.000 0.572 97 V CB -2.532 29.299 31.823 0.012 0.000 0.449 97 V HN 0.475 nan 8.190 nan 0.000 0.430 98 K N 3.153 123.554 120.400 0.002 0.000 2.502 98 K HA 0.473 4.793 4.320 0.000 0.000 0.244 98 K C 1.562 178.159 176.600 -0.005 0.000 1.249 98 K CA 0.406 56.693 56.287 0.000 0.000 1.193 98 K CB 0.281 32.781 32.500 0.000 0.000 1.674 98 K HN 1.365 nan 8.250 nan 0.000 0.302 99 G N 2.532 111.329 108.800 -0.005 0.000 5.229 99 G HA2 -0.406 3.554 3.960 0.000 0.000 0.250 99 G HA3 -0.406 3.554 3.960 0.000 0.000 0.250 99 G C 0.624 175.515 174.900 -0.015 0.000 1.380 99 G CA 0.566 45.661 45.100 -0.007 0.000 0.933 99 G HN 0.619 nan 8.290 nan 0.000 0.731 100 N N 0.208 118.896 118.700 -0.021 0.000 2.143 100 N HA 0.247 4.987 4.740 0.000 0.000 0.222 100 N C 0.171 175.652 175.510 -0.048 0.000 1.264 100 N CA 0.934 53.962 53.050 -0.037 0.000 0.897 100 N CB 0.586 39.051 38.487 -0.037 0.000 1.092 100 N HN 0.725 nan 8.380 nan 0.000 0.516 101 V N 2.618 122.514 119.914 -0.031 0.000 2.368 101 V HA 0.399 4.519 4.120 0.000 0.000 0.266 101 V C 0.267 176.351 176.094 -0.017 0.000 1.045 101 V CA -0.458 61.826 62.300 -0.027 0.000 0.899 101 V CB 0.800 32.615 31.823 -0.013 0.000 1.006 101 V HN 0.105 nan 8.190 nan 0.000 0.470 102 I N 5.250 125.808 120.570 -0.021 0.000 2.339 102 I HA 0.473 4.643 4.170 0.000 0.000 0.290 102 I C -0.439 175.702 176.117 0.040 0.000 0.994 102 I CA -0.268 61.036 61.300 0.008 0.000 1.191 102 I CB 1.549 39.551 38.000 0.003 0.000 1.343 102 I HN 0.569 nan 8.210 nan 0.000 0.458 103 N N 6.965 125.687 118.700 0.037 0.000 2.240 103 N HA 0.767 5.507 4.740 0.000 0.000 0.302 103 N C -1.213 174.320 175.510 0.037 0.000 1.106 103 N CA -0.533 52.539 53.050 0.037 0.000 0.778 103 N CB 2.511 41.010 38.487 0.020 0.000 1.431 103 N HN 0.391 nan 8.380 nan 0.000 0.479 104 L N -0.271 120.966 121.223 0.024 0.000 2.393 104 L HA 0.589 4.929 4.340 0.000 0.000 0.260 104 L C -0.344 176.514 176.870 -0.021 0.000 1.002 104 L CA -0.860 53.990 54.840 0.017 0.000 0.818 104 L CB 2.230 44.311 42.059 0.038 0.000 1.369 104 L HN 0.454 nan 8.230 nan 0.000 0.412 105 S N 2.464 118.151 115.700 -0.022 0.000 2.328 105 S HA 0.490 4.960 4.470 0.000 0.000 0.204 105 S C -0.225 174.263 174.600 -0.187 0.000 1.475 105 S CA -0.572 57.608 58.200 -0.033 0.000 1.148 105 S CB -0.199 63.011 63.200 0.017 0.000 1.077 105 S HN 0.517 nan 8.310 nan 0.000 0.479 106 L N 3.403 124.554 121.223 -0.121 0.000 3.084 106 L HA 0.448 4.788 4.340 0.000 0.000 0.238 106 L C 1.291 177.908 176.870 -0.422 0.000 1.327 106 L CA -0.436 54.111 54.840 -0.489 0.000 1.094 106 L CB -0.357 41.697 42.059 -0.008 0.000 1.477 106 L HN 0.793 nan 8.230 nan 0.000 0.514 107 G N -0.289 108.322 108.800 -0.315 0.000 2.225 107 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 107 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 107 G C -0.202 174.379 174.900 -0.532 0.000 1.060 107 G CA 0.054 44.963 45.100 -0.318 0.000 0.833 107 G HN 0.324 nan 8.290 nan 0.000 0.498 108 F N -0.608 119.221 119.950 -0.201 0.000 2.908 108 F HA 0.693 5.220 4.527 0.000 0.000 0.355 108 F C 1.680 177.359 175.800 -0.202 0.000 1.367 108 F CA 0.012 57.856 58.000 -0.260 0.000 1.086 108 F CB 0.480 39.185 39.000 -0.492 0.000 1.702 108 F HN 0.060 nan 8.300 nan 0.000 0.463 109 S N -2.075 113.624 115.700 -0.002 0.000 2.741 109 S HA 0.111 4.581 4.470 0.000 0.000 0.245 109 S C 0.188 174.794 174.600 0.010 0.000 1.083 109 S CA -0.208 58.001 58.200 0.015 0.000 0.873 109 S CB -0.464 62.773 63.200 0.062 0.000 0.814 109 S HN 0.615 nan 8.310 nan 0.000 0.476 110 H N 2.764 121.848 119.070 0.023 0.000 2.495 110 H HA 0.694 5.250 4.556 0.000 0.000 0.350 110 H C -3.026 172.228 175.328 -0.124 0.000 1.202 110 H CA -1.814 54.199 56.048 -0.058 0.000 1.322 110 H CB 0.132 29.835 29.762 -0.098 0.000 1.544 110 H HN 0.134 nan 8.280 nan 0.000 0.565 111 P HA 0.139 nan 4.420 nan 0.000 0.292 111 P C 0.995 178.220 177.300 -0.125 0.000 1.304 111 P CA -0.829 62.213 63.100 -0.097 0.000 0.848 111 P CB 1.949 33.633 31.700 -0.028 0.000 1.260 112 V N -0.425 119.429 119.914 -0.101 0.000 2.252 112 V HA -0.252 3.868 4.120 0.000 0.000 0.249 112 V C 0.436 176.531 176.094 0.003 0.000 1.056 112 V CA 2.517 64.790 62.300 -0.045 0.000 1.022 112 V CB -1.522 30.404 31.823 0.173 0.000 0.641 112 V HN 0.692 nan 8.190 nan 0.000 0.445 113 D N -0.705 119.716 120.400 0.035 0.000 2.772 113 D HA -0.199 4.441 4.640 0.000 0.000 0.233 113 D C 0.193 176.570 176.300 0.129 0.000 1.143 113 D CA 1.229 55.254 54.000 0.041 0.000 0.700 113 D CB -1.392 39.400 40.800 -0.014 0.000 1.076 113 D HN 0.825 nan 8.370 nan 0.000 0.430 114 H N 0.396 119.500 119.070 0.057 0.000 3.013 114 H HA 0.200 4.756 4.556 0.000 0.000 0.326 114 H C 0.518 175.871 175.328 0.041 0.000 0.973 114 H CA -0.606 55.489 56.048 0.077 0.000 1.369 114 H CB 1.359 31.229 29.762 0.181 0.000 1.598 114 H HN 0.030 nan 8.280 nan 0.000 0.518 115 Q N 5.478 125.074 119.800 -0.340 0.000 2.315 115 Q HA 0.324 4.664 4.340 0.000 0.000 0.166 115 Q C -0.746 174.952 176.000 -0.503 0.000 1.056 115 Q CA -0.560 55.054 55.803 -0.315 0.000 1.061 115 Q CB 0.872 29.519 28.738 -0.151 0.000 1.981 115 Q HN 0.590 nan 8.270 nan 0.000 0.530 116 L N 0.368 121.437 121.223 -0.257 0.000 2.322 116 L HA 0.517 4.857 4.340 0.000 0.000 0.269 116 L C -1.978 174.827 176.870 -0.108 0.000 1.012 116 L CA -2.231 52.495 54.840 -0.189 0.000 0.815 116 L CB 1.665 43.660 42.059 -0.106 0.000 1.295 116 L HN 0.569 nan 8.230 nan 0.000 0.438 117 P HA 0.232 nan 4.420 nan 0.000 0.329 117 P C 0.440 177.729 177.300 -0.018 0.000 1.319 117 P CA -0.223 62.862 63.100 -0.025 0.000 0.742 117 P CB 0.203 31.900 31.700 -0.004 0.000 1.564 118 A N -0.259 122.557 122.820 -0.007 0.000 2.428 118 A HA -0.135 4.185 4.320 0.000 0.000 0.232 118 A C 1.518 179.100 177.584 -0.003 0.000 1.624 118 A CA 2.595 54.630 52.037 -0.003 0.000 0.985 118 A CB -1.971 17.031 19.000 0.003 0.000 0.733 118 A HN 0.653 nan 8.150 nan 0.000 0.525 119 G N -2.113 106.689 108.800 0.003 0.000 4.904 119 G HA2 0.469 4.429 3.960 0.000 0.000 0.265 119 G HA3 0.469 4.429 3.960 0.000 0.000 0.265 119 G C -0.370 174.538 174.900 0.013 0.000 1.227 119 G CA 0.086 45.190 45.100 0.006 0.000 0.926 119 G HN 0.509 nan 8.290 nan 0.000 0.581 120 I N 3.513 124.087 120.570 0.007 0.000 2.620 120 I HA 0.260 4.430 4.170 0.000 0.000 0.280 120 I C 0.889 177.008 176.117 0.003 0.000 1.143 120 I CA -0.104 61.205 61.300 0.014 0.000 1.163 120 I CB 0.019 38.028 38.000 0.015 0.000 1.461 120 I HN 0.258 nan 8.210 nan 0.000 0.530 121 T N 2.648 117.205 114.554 0.005 0.000 2.667 121 T HA 0.754 5.104 4.350 0.000 0.000 0.305 121 T C 0.134 174.836 174.700 0.004 0.000 1.022 121 T CA -0.251 61.848 62.100 -0.002 0.000 0.995 121 T CB 1.805 70.674 68.868 0.000 0.000 1.026 121 T HN 0.743 nan 8.240 nan 0.000 0.527 122 A N -0.085 122.736 122.820 0.001 0.000 2.567 122 A HA 0.677 4.997 4.320 0.000 0.000 0.291 122 A C -1.047 176.541 177.584 0.007 0.000 1.048 122 A CA -0.715 51.327 52.037 0.007 0.000 0.661 122 A CB 1.277 20.280 19.000 0.005 0.000 1.288 122 A HN 1.044 nan 8.150 nan 0.000 0.424 123 E N 0.488 120.696 120.200 0.014 0.000 3.311 123 E HA 0.310 4.660 4.350 0.000 0.000 0.384 123 E C -1.001 175.611 176.600 0.020 0.000 0.981 123 E CA -0.240 56.168 56.400 0.014 0.000 0.754 123 E CB 0.322 30.029 29.700 0.011 0.000 1.369 123 E HN 1.443 nan 8.360 nan 0.000 0.448 124 C N 3.086 122.400 119.300 0.024 0.000 2.466 124 C HA 0.660 5.120 4.460 0.000 0.000 0.379 124 C C -0.972 174.034 174.990 0.027 0.000 1.251 124 C CA -1.300 57.735 59.018 0.029 0.000 2.263 124 C CB 0.359 28.120 27.740 0.035 0.000 2.511 124 C HN 0.568 nan 8.230 nan 0.000 0.573 125 P HA -0.001 nan 4.420 nan 0.000 0.199 125 P C 0.989 178.305 177.300 0.027 0.000 1.118 125 P CA 1.380 64.495 63.100 0.025 0.000 0.913 125 P CB -0.242 31.473 31.700 0.025 0.000 0.738 126 T N -0.468 114.104 114.554 0.030 0.000 2.885 126 T HA 0.068 4.418 4.350 0.000 0.000 0.356 126 T C 0.823 175.546 174.700 0.039 0.000 1.137 126 T CA 0.104 62.224 62.100 0.032 0.000 1.014 126 T CB -0.208 68.679 68.868 0.032 0.000 1.410 126 T HN 0.059 nan 8.240 nan 0.000 0.532 127 Q N -0.170 119.658 119.800 0.046 0.000 2.139 127 Q HA 0.214 4.554 4.340 0.000 0.000 0.219 127 Q C 1.264 177.309 176.000 0.075 0.000 0.805 127 Q CA -0.057 55.781 55.803 0.058 0.000 1.024 127 Q CB 0.516 29.289 28.738 0.058 0.000 1.163 127 Q HN 0.781 nan 8.270 nan 0.000 0.485 128 T N -2.666 111.928 114.554 0.066 0.000 3.134 128 T HA 0.273 4.623 4.350 0.000 0.000 0.260 128 T C 0.174 174.918 174.700 0.074 0.000 1.027 128 T CA -0.252 61.892 62.100 0.075 0.000 0.913 128 T CB -0.061 68.837 68.868 0.050 0.000 1.046 128 T HN 0.320 nan 8.240 nan 0.000 0.553 129 E N 0.342 120.583 120.200 0.069 0.000 2.423 129 E HA 0.695 5.045 4.350 0.000 0.000 0.280 129 E C -1.772 174.864 176.600 0.059 0.000 1.030 129 E CA -1.304 55.136 56.400 0.067 0.000 0.812 129 E CB 1.344 31.080 29.700 0.059 0.000 1.313 129 E HN 0.201 nan 8.360 nan 0.000 0.456 130 I N 0.863 121.467 120.570 0.058 0.000 2.752 130 I HA 0.391 4.561 4.170 0.000 0.000 0.295 130 I C -0.993 175.151 176.117 0.045 0.000 1.219 130 I CA -1.337 59.990 61.300 0.046 0.000 1.030 130 I CB 2.420 40.443 38.000 0.038 0.000 1.259 130 I HN 0.558 nan 8.210 nan 0.000 0.423 131 V N 3.534 123.471 119.914 0.038 0.000 2.487 131 V HA 0.710 4.830 4.120 0.000 0.000 0.298 131 V C -1.247 174.867 176.094 0.033 0.000 1.028 131 V CA -0.624 61.700 62.300 0.040 0.000 0.860 131 V CB 1.635 33.481 31.823 0.039 0.000 0.991 131 V HN 0.477 nan 8.190 nan 0.000 0.427 132 L N 4.737 125.983 121.223 0.038 0.000 2.415 132 L HA 0.635 4.975 4.340 0.000 0.000 0.268 132 L C 0.010 176.910 176.870 0.049 0.000 0.984 132 L CA -0.381 54.478 54.840 0.032 0.000 0.853 132 L CB 1.542 43.613 42.059 0.020 0.000 1.215 132 L HN 0.698 nan 8.230 nan 0.000 0.419 133 K N 1.251 121.679 120.400 0.048 0.000 2.098 133 K HA 0.927 5.247 4.320 0.000 0.000 0.258 133 K C 0.244 176.885 176.600 0.069 0.000 0.973 133 K CA -0.620 55.706 56.287 0.065 0.000 0.898 133 K CB 1.983 34.512 32.500 0.048 0.000 1.057 133 K HN 0.711 nan 8.250 nan 0.000 0.447 134 G N -0.628 108.236 108.800 0.106 0.000 2.608 134 G HA2 0.497 4.457 3.960 0.000 0.000 0.291 134 G HA3 0.497 4.457 3.960 0.000 0.000 0.291 134 G C -1.509 173.488 174.900 0.162 0.000 1.425 134 G CA -0.729 44.435 45.100 0.106 0.000 0.787 134 G HN 0.499 nan 8.290 nan 0.000 0.484 135 A N 0.139 123.040 122.820 0.135 0.000 3.003 135 A HA 0.649 4.969 4.320 0.000 0.000 0.301 135 A C -0.172 177.530 177.584 0.196 0.000 1.280 135 A CA 0.126 52.255 52.037 0.154 0.000 0.973 135 A CB -0.232 18.815 19.000 0.078 0.000 1.110 135 A HN 0.590 nan 8.150 nan 0.000 0.590 136 D N -0.517 120.034 120.400 0.251 0.000 2.127 136 D HA 0.019 4.659 4.640 0.000 0.000 0.167 136 D C 0.472 176.721 176.300 -0.085 0.000 1.210 136 D CA -0.302 53.768 54.000 0.117 0.000 0.976 136 D CB 0.450 41.281 40.800 0.052 0.000 1.975 136 D HN 0.121 nan 8.370 nan 0.000 0.527 137 K N 2.076 122.187 120.400 -0.481 0.000 2.103 137 K HA -0.166 4.154 4.320 0.000 0.000 0.207 137 K C 1.432 177.832 176.600 -0.333 0.000 1.048 137 K CA 1.273 57.094 56.287 -0.775 0.000 0.930 137 K CB 0.166 31.820 32.500 -1.409 0.000 0.716 137 K HN 0.426 nan 8.250 nan 0.000 0.444 138 Q N 0.117 119.787 119.800 -0.216 0.000 2.547 138 Q HA -0.064 4.276 4.340 0.000 0.000 0.217 138 Q C 0.353 176.304 176.000 -0.083 0.000 0.978 138 Q CA 0.494 56.223 55.803 -0.123 0.000 0.962 138 Q CB 0.338 29.027 28.738 -0.082 0.000 0.990 138 Q HN 0.238 nan 8.270 nan 0.000 0.538 139 V N -0.715 119.149 119.914 -0.084 0.000 3.193 139 V HA -0.056 4.064 4.120 0.000 0.000 0.237 139 V C 1.584 177.655 176.094 -0.038 0.000 1.447 139 V CA 0.521 62.794 62.300 -0.045 0.000 1.227 139 V CB -0.000 31.809 31.823 -0.023 0.000 1.040 139 V HN 0.516 nan 8.190 nan 0.000 0.458 140 I N 0.248 120.793 120.570 -0.043 0.000 2.850 140 I HA 0.062 4.232 4.170 0.000 0.000 0.266 140 I C 1.748 177.849 176.117 -0.027 0.000 1.257 140 I CA 2.008 63.299 61.300 -0.016 0.000 1.465 140 I CB -0.449 37.562 38.000 0.019 0.000 1.091 140 I HN 0.228 nan 8.210 nan 0.000 0.467 141 G N 0.398 109.168 108.800 -0.050 0.000 2.656 141 G HA2 -0.084 3.876 3.960 0.000 0.000 0.211 141 G HA3 -0.084 3.876 3.960 0.000 0.000 0.211 141 G C 1.450 176.318 174.900 -0.053 0.000 1.137 141 G CA 0.487 45.564 45.100 -0.039 0.000 0.802 141 G HN 0.417 nan 8.290 nan 0.000 0.527 142 Q N 1.247 121.016 119.800 -0.051 0.000 1.967 142 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 142 Q C 2.555 178.523 176.000 -0.054 0.000 0.985 142 Q CA 2.540 58.314 55.803 -0.048 0.000 0.839 142 Q CB -0.666 28.051 28.738 -0.034 0.000 0.906 142 Q HN 0.442 nan 8.270 nan 0.000 0.423 143 V N -1.247 118.651 119.914 -0.026 0.000 3.241 143 V HA 0.122 4.242 4.120 0.000 0.000 0.269 143 V C 1.807 177.867 176.094 -0.057 0.000 1.151 143 V CA 1.455 63.760 62.300 0.007 0.000 1.158 143 V CB -1.039 30.821 31.823 0.062 0.000 0.764 143 V HN 0.406 nan 8.190 nan 0.000 0.508 144 A N 0.707 123.469 122.820 -0.097 0.000 1.930 144 A HA 0.324 4.644 4.320 0.000 0.000 0.215 144 A C 2.448 179.880 177.584 -0.254 0.000 1.176 144 A CA 1.490 53.420 52.037 -0.180 0.000 0.632 144 A CB -0.836 18.070 19.000 -0.156 0.000 0.819 144 A HN 0.956 nan 8.150 nan 0.000 0.445 145 A N 0.317 123.027 122.820 -0.184 0.000 2.015 145 A HA -0.115 4.205 4.320 0.000 0.000 0.219 145 A C 1.569 179.014 177.584 -0.231 0.000 1.163 145 A CA 1.762 53.693 52.037 -0.176 0.000 0.646 145 A CB -0.413 18.523 19.000 -0.106 0.000 0.806 145 A HN 0.481 nan 8.150 nan 0.000 0.448 146 D N 0.274 120.509 120.400 -0.276 0.000 2.120 146 D HA -0.052 4.588 4.640 0.000 0.000 0.202 146 D C 1.924 177.810 176.300 -0.690 0.000 0.972 146 D CA 0.982 54.702 54.000 -0.467 0.000 0.837 146 D CB -0.413 40.082 40.800 -0.508 0.000 0.989 146 D HN 0.462 nan 8.370 nan 0.000 0.469 147 L N 0.819 121.762 121.223 -0.466 0.000 2.131 147 L HA 0.011 4.351 4.340 0.000 0.000 0.206 147 L C 2.600 179.276 176.870 -0.322 0.000 1.087 147 L CA 0.678 55.275 54.840 -0.404 0.000 0.767 147 L CB -0.426 41.522 42.059 -0.185 0.000 0.917 147 L HN 0.029 nan 8.230 nan 0.000 0.441 148 R N 1.375 121.681 120.500 -0.323 0.000 2.127 148 R HA -0.055 4.285 4.340 0.000 0.000 0.238 148 R C 1.598 177.801 176.300 -0.160 0.000 1.134 148 R CA 0.960 56.898 56.100 -0.270 0.000 0.975 148 R CB -0.634 29.426 30.300 -0.400 0.000 0.865 148 R HN 0.224 nan 8.270 nan 0.000 0.447 149 A N 0.481 123.165 122.820 -0.227 0.000 2.291 149 A HA 0.098 4.418 4.320 0.000 0.000 0.268 149 A C 0.549 178.116 177.584 -0.028 0.000 1.579 149 A CA 0.752 52.704 52.037 -0.141 0.000 0.854 149 A CB -0.661 18.218 19.000 -0.201 0.000 1.370 149 A HN 0.583 nan 8.150 nan 0.000 0.576 150 Y N -2.740 117.543 120.300 -0.029 0.000 2.703 150 Y HA -0.412 4.138 4.550 0.000 0.000 0.485 150 Y C 2.359 178.350 175.900 0.151 0.000 1.040 150 Y CA 1.782 59.879 58.100 -0.004 0.000 3.075 150 Y CB -1.098 37.298 38.460 -0.106 0.000 0.957 150 Y HN 0.629 nan 8.280 nan 0.000 0.576 151 R N 0.978 121.674 120.500 0.328 0.000 2.015 151 R HA 0.271 4.611 4.340 0.000 0.000 0.212 151 R C 0.056 176.454 176.300 0.164 0.000 1.304 151 R CA 1.071 57.334 56.100 0.271 0.000 1.040 151 R CB -0.045 30.401 30.300 0.244 0.000 0.915 151 R HN 0.258 nan 8.270 nan 0.000 0.465 152 R N -0.547 120.028 120.500 0.125 0.000 1.070 152 R HA -0.100 4.240 4.340 0.000 0.000 0.423 152 R C -2.760 173.603 176.300 0.105 0.000 1.363 152 R CA 0.503 56.660 56.100 0.096 0.000 1.323 152 R CB -1.041 29.302 30.300 0.072 0.000 3.683 152 R HN 0.287 nan 8.270 nan 0.000 0.499 153 P HA -0.002 nan 4.420 nan 0.000 0.257 153 P C -0.640 176.702 177.300 0.069 0.000 1.189 153 P CA 0.412 63.567 63.100 0.090 0.000 0.780 153 P CB 0.410 32.157 31.700 0.078 0.000 0.772 154 E N 6.689 126.939 120.200 0.083 0.000 2.238 154 E HA -0.012 4.338 4.350 0.000 0.000 0.264 154 E C -1.205 175.422 176.600 0.045 0.000 1.136 154 E CA -1.422 55.027 56.400 0.082 0.000 0.929 154 E CB 0.126 29.903 29.700 0.129 0.000 1.010 154 E HN 0.401 nan 8.360 nan 0.000 0.440 155 P HA -0.182 nan 4.420 nan 0.000 0.231 155 P C 0.620 177.808 177.300 -0.185 0.000 1.154 155 P CA 1.271 64.290 63.100 -0.135 0.000 0.762 155 P CB 0.051 31.616 31.700 -0.226 0.000 0.790 156 Y N 0.617 120.926 120.300 0.014 0.000 2.190 156 Y HA 0.062 4.612 4.550 0.000 0.000 0.290 156 Y C 2.381 178.284 175.900 0.006 0.000 1.115 156 Y CA 0.941 59.046 58.100 0.008 0.000 1.107 156 Y CB -0.144 38.319 38.460 0.006 0.000 1.033 156 Y HN -0.173 nan 8.280 nan 0.000 0.502 157 K N -0.735 119.772 120.400 0.178 0.000 2.358 157 K HA 0.228 4.548 4.320 0.000 0.000 0.197 157 K C 1.266 177.900 176.600 0.057 0.000 1.025 157 K CA 0.584 56.926 56.287 0.092 0.000 1.104 157 K CB 0.677 33.215 32.500 0.063 0.000 0.855 157 K HN 0.418 nan 8.250 nan 0.000 0.531 158 G N 2.487 111.323 108.800 0.060 0.000 2.228 158 G HA2 -0.407 3.553 3.960 0.000 0.000 0.270 158 G HA3 -0.407 3.553 3.960 0.000 0.000 0.270 158 G C 0.186 175.119 174.900 0.055 0.000 0.976 158 G CA 0.649 45.777 45.100 0.047 0.000 0.636 158 G HN 0.359 nan 8.290 nan 0.000 0.542 159 K N 1.052 121.483 120.400 0.052 0.000 2.253 159 K HA 0.420 4.740 4.320 0.000 0.000 0.273 159 K C 0.984 177.659 176.600 0.126 0.000 1.118 159 K CA 0.862 57.176 56.287 0.044 0.000 1.100 159 K CB -0.798 31.716 32.500 0.024 0.000 0.932 159 K HN 0.798 nan 8.250 nan 0.000 0.433 160 G N 1.149 110.042 108.800 0.155 0.000 2.510 160 G HA2 0.212 4.172 3.960 0.000 0.000 0.277 160 G HA3 0.212 4.172 3.960 0.000 0.000 0.277 160 G C -1.344 173.688 174.900 0.220 0.000 1.223 160 G CA -0.679 44.552 45.100 0.219 0.000 0.887 160 G HN 0.168 nan 8.290 nan 0.000 0.485 161 V N 3.048 123.068 119.914 0.177 0.000 2.260 161 V HA 0.297 4.417 4.120 0.000 0.000 0.262 161 V C 0.977 177.162 176.094 0.150 0.000 1.163 161 V CA -0.680 61.707 62.300 0.145 0.000 1.194 161 V CB -0.298 31.577 31.823 0.086 0.000 1.339 161 V HN 0.750 nan 8.190 nan 0.000 0.492 162 R N 2.343 122.968 120.500 0.208 0.000 2.983 162 R HA 0.337 4.677 4.340 0.000 0.000 0.241 162 R C -0.555 176.068 176.300 0.538 0.000 1.202 162 R CA -0.136 56.176 56.100 0.353 0.000 1.080 162 R CB 0.173 30.583 30.300 0.183 0.000 1.019 162 R HN 0.536 nan 8.270 nan 0.000 0.527 163 Y N -4.877 115.437 120.300 0.024 0.000 2.252 163 Y HA 0.493 5.043 4.550 -0.000 0.000 0.318 163 Y C -0.591 175.321 175.900 0.019 0.000 1.220 163 Y CA -0.846 57.267 58.100 0.022 0.000 1.207 163 Y CB 0.310 38.781 38.460 0.018 0.000 1.244 163 Y HN 0.912 nan 8.280 nan 0.000 0.404 164 A N 3.307 126.161 122.820 0.056 0.000 1.594 164 A HA -0.037 4.283 4.320 0.000 0.000 0.309 164 A C 0.921 178.456 177.584 -0.083 0.000 1.079 164 A CA 2.248 54.283 52.037 -0.004 0.000 1.316 164 A CB -1.073 17.945 19.000 0.030 0.000 0.863 164 A HN 1.176 nan 8.150 nan 0.000 0.223 165 D N -1.200 119.132 120.400 -0.113 0.000 4.426 165 D HA -0.129 4.511 4.640 0.000 0.000 0.099 165 D C 0.301 176.494 176.300 -0.178 0.000 0.397 165 D CA 0.936 54.850 54.000 -0.142 0.000 0.576 165 D CB -1.321 39.374 40.800 -0.175 0.000 1.638 165 D HN 0.960 nan 8.370 nan 0.000 0.043 166 E N 1.210 121.287 120.200 -0.205 0.000 2.492 166 E HA 0.057 4.407 4.350 0.000 0.000 0.266 166 E C 1.564 178.109 176.600 -0.090 0.000 1.187 166 E CA 0.797 57.095 56.400 -0.170 0.000 1.036 166 E CB 0.426 30.079 29.700 -0.079 0.000 0.994 166 E HN 0.333 nan 8.360 nan 0.000 0.468 167 V N -1.476 118.401 119.914 -0.062 0.000 2.635 167 V HA 0.077 4.197 4.120 0.000 0.000 0.233 167 V C 1.284 177.366 176.094 -0.019 0.000 1.097 167 V CA 0.495 62.772 62.300 -0.038 0.000 1.134 167 V CB -0.789 31.014 31.823 -0.033 0.000 0.841 167 V HN 0.575 nan 8.190 nan 0.000 0.496 168 V N 1.963 121.872 119.914 -0.009 0.000 5.949 168 V HA -0.299 3.821 4.120 0.000 0.000 0.287 168 V C 1.827 177.917 176.094 -0.007 0.000 0.603 168 V CA 1.306 63.606 62.300 -0.000 0.000 0.608 168 V CB -2.506 29.323 31.823 0.010 0.000 0.259 168 V HN 0.769 nan 8.190 nan 0.000 0.742 169 R N 0.695 121.187 120.500 -0.014 0.000 2.171 169 R HA -0.020 4.320 4.340 0.000 0.000 0.226 169 R C 0.833 177.125 176.300 -0.013 0.000 1.113 169 R CA 1.417 57.507 56.100 -0.016 0.000 0.887 169 R CB -0.268 30.018 30.300 -0.022 0.000 0.830 169 R HN 0.720 nan 8.270 nan 0.000 0.432 170 T N 0.396 114.935 114.554 -0.025 0.000 0.551 170 T HA -0.054 4.296 4.350 0.000 0.000 0.773 170 T C -1.058 173.637 174.700 -0.008 0.000 0.992 170 T CA 0.136 62.224 62.100 -0.019 0.000 4.071 170 T CB -0.063 68.810 68.868 0.008 0.000 2.299 170 T HN 0.163 nan 8.240 nan 0.000 0.397 171 K N 2.555 122.949 120.400 -0.010 0.000 2.318 171 K HA 0.473 4.793 4.320 0.000 0.000 0.249 171 K C 0.701 177.346 176.600 0.074 0.000 0.942 171 K CA -0.818 55.480 56.287 0.018 0.000 0.808 171 K CB 1.937 34.437 32.500 -0.001 0.000 1.189 171 K HN 0.689 nan 8.250 nan 0.000 0.428 172 E N 0.573 120.814 120.200 0.068 0.000 2.470 172 E HA 0.082 4.432 4.350 0.000 0.000 0.258 172 E C -0.195 176.476 176.600 0.119 0.000 1.295 172 E CA -0.071 56.378 56.400 0.081 0.000 1.032 172 E CB 0.431 30.159 29.700 0.047 0.000 0.980 172 E HN 0.582 nan 8.360 nan 0.000 0.500 173 A N 1.428 124.296 122.820 0.080 0.000 2.362 173 A HA 0.084 4.404 4.320 0.000 0.000 0.276 173 A C 0.076 177.685 177.584 0.041 0.000 1.153 173 A CA -0.231 51.838 52.037 0.052 0.000 0.813 173 A CB 0.219 19.211 19.000 -0.014 0.000 1.081 173 A HN 0.515 nan 8.150 nan 0.000 0.507 174 K N 3.243 123.674 120.400 0.052 0.000 2.320 174 K HA -0.065 4.255 4.320 0.000 0.000 0.273 174 K C 0.350 176.961 176.600 0.017 0.000 1.146 174 K CA -0.034 56.277 56.287 0.040 0.000 1.144 174 K CB 0.260 32.787 32.500 0.044 0.000 0.878 174 K HN 0.583 nan 8.250 nan 0.000 0.458 175 K N 5.064 125.473 120.400 0.016 0.000 2.320 175 K HA -0.101 4.219 4.320 0.000 0.000 0.269 175 K C -0.572 176.031 176.600 0.006 0.000 1.182 175 K CA 0.481 56.773 56.287 0.008 0.000 1.190 175 K CB 0.134 32.639 32.500 0.009 0.000 0.850 175 K HN 0.493 nan 8.250 nan 0.000 0.467 176 K N 0.000 120.401 120.400 0.002 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.288 56.287 0.001 0.000 0.838 176 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543