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 1lnu_1_A DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGTYG ISVYQSPGDI GQYTFEFDGD ELFYVDLDKK ETVWMLPEFG DATA SEQUENCE QLASFDPQGG LQNIAVVKHN LGVLTKRSNS TPATNEAPQA TVFPKSPVLL DATA SEQUENCE GQPNTLIcFV DNIFPPVINI TWLRNSKSVA DGVYETSFFV NRDYSFHKLS DATA SEQUENCE YLTFIPSDDD IYDcKVEHWG LEEPVLKHWE PE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.097 176.117 -0.033 0.000 1.063 1 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 1 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 2 E N 1.893 122.075 120.200 -0.031 0.000 2.806 2 E HA 0.139 4.517 4.350 0.047 0.000 0.304 2 E C -0.019 176.565 176.600 -0.026 0.000 0.741 2 E CA 1.275 57.657 56.400 -0.029 0.000 1.133 2 E CB -0.579 29.108 29.700 -0.021 0.000 0.669 2 E HN 0.853 nan 8.360 nan 0.000 0.466 3 A N 3.940 126.737 122.820 -0.038 0.000 2.560 3 A HA 0.255 4.604 4.320 0.047 0.000 0.300 3 A C 0.247 177.790 177.584 -0.069 0.000 1.062 3 A CA -0.821 51.196 52.037 -0.034 0.000 0.767 3 A CB 1.015 20.007 19.000 -0.014 0.000 1.288 3 A HN 0.224 nan 8.150 nan 0.000 0.396 4 D N 1.432 121.782 120.400 -0.082 0.000 2.062 4 D HA -0.073 4.595 4.640 0.047 0.000 0.249 4 D C 0.307 176.463 176.300 -0.240 0.000 1.114 4 D CA 1.389 55.269 54.000 -0.200 0.000 0.990 4 D CB -0.458 40.201 40.800 -0.235 0.000 1.442 4 D HN 0.710 nan 8.370 nan 0.000 0.533 5 H N -0.481 118.592 119.070 0.006 0.000 2.652 5 H HA 0.370 4.943 4.556 0.028 0.000 0.349 5 H C -0.313 174.973 175.328 -0.070 0.000 1.099 5 H CA -0.258 55.766 56.048 -0.039 0.000 1.417 5 H CB 1.520 31.404 29.762 0.203 0.000 1.457 5 H HN -0.084 nan 8.280 nan 0.000 0.568 6 V N 2.375 122.191 119.914 -0.163 0.000 2.483 6 V HA 0.530 4.678 4.120 0.047 0.000 0.297 6 V C -0.134 175.848 176.094 -0.187 0.000 1.027 6 V CA -0.516 61.708 62.300 -0.127 0.000 0.855 6 V CB 1.619 33.347 31.823 -0.157 0.000 0.995 6 V HN 0.909 nan 8.190 nan 0.000 0.424 7 G N 3.938 112.774 108.800 0.061 0.000 2.415 7 G HA2 0.533 4.522 3.960 0.047 0.000 0.317 7 G HA3 0.533 4.522 3.960 0.047 0.000 0.317 7 G C -0.256 174.136 174.900 -0.847 0.000 1.152 7 G CA -0.331 44.714 45.100 -0.092 0.000 0.956 7 G HN 0.735 nan 8.290 nan 0.000 0.458 8 T N 2.743 116.731 114.554 -0.944 0.000 2.743 8 T HA 0.493 4.871 4.350 0.047 0.000 0.292 8 T C -0.920 173.134 174.700 -1.077 0.000 0.972 8 T CA 0.013 61.666 62.100 -0.744 0.000 0.967 8 T CB 0.371 69.022 68.868 -0.362 0.000 0.926 8 T HN 0.408 nan 8.240 nan 0.000 0.459 9 Y N -0.260 119.775 120.300 -0.443 0.000 2.602 9 Y HA 0.585 5.161 4.550 0.043 0.000 0.342 9 Y C 1.237 176.603 175.900 -0.889 0.000 1.029 9 Y CA -1.345 56.118 58.100 -1.062 0.000 1.080 9 Y CB 1.217 39.078 38.460 -0.999 0.000 1.284 9 Y HN 0.744 nan 8.280 nan 0.000 0.485 10 G N 1.003 109.156 108.800 -1.078 0.000 2.258 10 G HA2 -0.313 3.675 3.960 0.047 0.000 0.274 10 G HA3 -0.313 3.675 3.960 0.047 0.000 0.274 10 G C -0.080 174.612 174.900 -0.346 0.000 1.021 10 G CA 0.157 45.041 45.100 -0.360 0.000 0.798 10 G HN 0.567 nan 8.290 nan 0.000 0.507 11 I N 1.367 121.651 120.570 -0.477 0.000 2.769 11 I HA 0.125 4.323 4.170 0.047 0.000 0.285 11 I C 0.504 176.496 176.117 -0.208 0.000 1.173 11 I CA 0.656 61.797 61.300 -0.265 0.000 1.389 11 I CB 0.388 38.251 38.000 -0.229 0.000 1.404 11 I HN 0.072 nan 8.210 nan 0.000 0.544 12 S N 5.849 121.552 115.700 0.005 0.000 2.530 12 S HA 0.549 5.047 4.470 0.047 0.000 0.322 12 S C -0.269 174.423 174.600 0.154 0.000 1.085 12 S CA -0.603 57.694 58.200 0.162 0.000 1.096 12 S CB 1.672 65.030 63.200 0.265 0.000 0.988 12 S HN 0.300 nan 8.310 nan 0.000 0.466 13 V N 4.216 124.229 119.914 0.164 0.000 2.680 13 V HA 0.613 4.761 4.120 0.047 0.000 0.309 13 V C -1.277 174.923 176.094 0.176 0.000 1.052 13 V CA -0.674 61.707 62.300 0.135 0.000 0.908 13 V CB 1.733 33.581 31.823 0.041 0.000 1.001 13 V HN 0.844 nan 8.190 nan 0.000 0.431 14 Y N 2.622 122.918 120.300 -0.006 0.000 2.513 14 Y HA 0.546 5.124 4.550 0.046 0.000 0.340 14 Y C -0.587 175.286 175.900 -0.045 0.000 1.055 14 Y CA -0.633 57.458 58.100 -0.015 0.000 1.020 14 Y CB 2.221 40.694 38.460 0.022 0.000 1.301 14 Y HN 0.624 nan 8.280 nan 0.000 0.453 15 Q N 3.094 122.485 119.800 -0.682 0.000 2.325 15 Q HA 0.306 4.674 4.340 0.047 0.000 0.270 15 Q C 0.434 176.149 176.000 -0.474 0.000 1.020 15 Q CA -0.401 55.139 55.803 -0.438 0.000 0.785 15 Q CB 2.249 30.786 28.738 -0.335 0.000 1.259 15 Q HN 0.873 nan 8.270 nan 0.000 0.452 16 S N 3.844 119.422 115.700 -0.204 0.000 2.392 16 S HA -0.059 4.439 4.470 0.047 0.000 0.225 16 S C -1.234 173.301 174.600 -0.109 0.000 1.041 16 S CA 0.978 59.126 58.200 -0.085 0.000 1.100 16 S CB -0.570 62.616 63.200 -0.023 0.000 1.029 16 S HN 0.608 nan 8.310 nan 0.000 0.424 17 P HA 0.274 nan 4.420 nan 0.000 0.268 17 P C 0.368 177.607 177.300 -0.100 0.000 1.282 17 P CA 1.031 64.073 63.100 -0.095 0.000 0.880 17 P CB 0.066 31.698 31.700 -0.114 0.000 0.971 18 G N 3.554 112.302 108.800 -0.086 0.000 2.205 18 G HA2 -0.203 3.785 3.960 0.047 0.000 0.180 18 G HA3 -0.203 3.785 3.960 0.047 0.000 0.180 18 G C 0.246 175.084 174.900 -0.104 0.000 1.004 18 G CA -0.023 45.029 45.100 -0.079 0.000 0.670 18 G HN 0.616 nan 8.290 nan 0.000 0.496 19 D N 0.006 120.319 120.400 -0.145 0.000 2.692 19 D HA -0.201 4.467 4.640 0.047 0.000 0.233 19 D C 0.415 176.606 176.300 -0.181 0.000 1.172 19 D CA 1.352 55.294 54.000 -0.096 0.000 0.636 19 D CB -1.407 39.459 40.800 0.110 0.000 1.028 19 D HN 0.813 nan 8.370 nan 0.000 0.419 20 I N 0.176 120.484 120.570 -0.437 0.000 2.312 20 I HA 0.516 4.715 4.170 0.047 0.000 0.291 20 I C 1.407 177.367 176.117 -0.261 0.000 1.031 20 I CA -0.162 60.973 61.300 -0.274 0.000 1.293 20 I CB 1.724 39.574 38.000 -0.250 0.000 1.403 20 I HN 0.151 nan 8.210 nan 0.000 0.484 21 G N 4.893 113.703 108.800 0.017 0.000 2.519 21 G HA2 0.643 4.631 3.960 0.047 0.000 0.307 21 G HA3 0.643 4.631 3.960 0.047 0.000 0.307 21 G C -1.607 173.374 174.900 0.135 0.000 1.266 21 G CA -0.446 44.759 45.100 0.176 0.000 0.970 21 G HN 0.554 nan 8.290 nan 0.000 0.481 22 Q N 0.054 119.950 119.800 0.160 0.000 2.268 22 Q HA 0.447 4.815 4.340 0.047 0.000 0.266 22 Q C -2.352 173.792 176.000 0.240 0.000 1.006 22 Q CA -0.855 55.045 55.803 0.162 0.000 0.824 22 Q CB 2.578 31.359 28.738 0.072 0.000 1.306 22 Q HN 0.625 nan 8.270 nan 0.000 0.424 23 Y N 3.031 123.438 120.300 0.178 0.000 2.326 23 Y HA 0.585 5.164 4.550 0.047 0.000 0.331 23 Y C -1.081 174.947 175.900 0.215 0.000 0.962 23 Y CA -0.110 58.113 58.100 0.204 0.000 1.167 23 Y CB 1.645 40.255 38.460 0.249 0.000 1.148 23 Y HN 0.649 nan 8.280 nan 0.000 0.463 24 T N 2.405 116.725 114.554 -0.389 0.000 2.896 24 T HA 0.636 5.014 4.350 0.047 0.000 0.297 24 T C -1.598 172.882 174.700 -0.366 0.000 1.108 24 T CA -0.655 61.278 62.100 -0.278 0.000 1.004 24 T CB 1.429 70.192 68.868 -0.175 0.000 1.159 24 T HN 0.307 nan 8.240 nan 0.000 0.499 25 F N 0.789 120.294 119.950 -0.742 0.000 2.493 25 F HA 0.626 5.180 4.527 0.044 0.000 0.329 25 F C 0.420 176.006 175.800 -0.357 0.000 1.126 25 F CA -0.811 56.834 58.000 -0.592 0.000 0.937 25 F CB 2.166 40.589 39.000 -0.963 0.000 1.146 25 F HN 0.717 nan 8.300 nan 0.000 0.442 26 E N 2.620 122.766 120.200 -0.090 0.000 2.277 26 E HA 0.531 4.909 4.350 0.047 0.000 0.266 26 E C -1.810 174.860 176.600 0.117 0.000 0.901 26 E CA -0.956 55.466 56.400 0.036 0.000 0.782 26 E CB 2.919 32.625 29.700 0.010 0.000 1.228 26 E HN 0.394 nan 8.360 nan 0.000 0.424 27 F N 2.155 122.146 119.950 0.069 0.000 2.607 27 F HA 0.191 4.739 4.527 0.035 0.000 0.322 27 F C -0.949 174.920 175.800 0.114 0.000 1.176 27 F CA -0.781 57.270 58.000 0.087 0.000 0.977 27 F CB 1.127 40.252 39.000 0.209 0.000 1.242 27 F HN 0.412 nan 8.300 nan 0.000 0.465 28 D N 4.654 124.731 120.400 -0.538 0.000 2.697 28 D HA -0.180 4.488 4.640 0.047 0.000 0.235 28 D C 1.269 177.512 176.300 -0.094 0.000 1.167 28 D CA 1.879 55.673 54.000 -0.344 0.000 0.656 28 D CB -0.918 39.664 40.800 -0.364 0.000 1.025 28 D HN 1.292 nan 8.370 nan 0.000 0.419 29 G N -0.331 108.452 108.800 -0.029 0.000 2.184 29 G HA2 -0.301 3.687 3.960 0.047 0.000 0.264 29 G HA3 -0.301 3.687 3.960 0.047 0.000 0.264 29 G C -0.126 174.833 174.900 0.098 0.000 0.975 29 G CA 0.516 45.639 45.100 0.038 0.000 0.642 29 G HN 0.487 nan 8.290 nan 0.000 0.536 30 D N 0.203 120.714 120.400 0.186 0.000 2.362 30 D HA 0.423 5.091 4.640 0.047 0.000 0.247 30 D C -0.001 176.540 176.300 0.400 0.000 1.050 30 D CA -0.463 53.708 54.000 0.285 0.000 0.839 30 D CB 1.473 42.401 40.800 0.214 0.000 1.283 30 D HN 0.378 nan 8.370 nan 0.000 0.477 31 E N 2.491 122.993 120.200 0.503 0.000 2.217 31 E HA 0.073 4.451 4.350 0.047 0.000 0.279 31 E C 0.780 177.528 176.600 0.247 0.000 1.068 31 E CA -0.223 56.364 56.400 0.313 0.000 0.882 31 E CB 0.581 30.439 29.700 0.263 0.000 1.039 31 E HN 0.422 nan 8.360 nan 0.000 0.418 32 L N 5.254 126.577 121.223 0.167 0.000 2.109 32 L HA 0.050 4.418 4.340 0.047 0.000 0.207 32 L C 0.333 177.304 176.870 0.169 0.000 1.086 32 L CA 0.634 55.629 54.840 0.257 0.000 0.760 32 L CB -0.217 41.964 42.059 0.204 0.000 0.910 32 L HN 0.591 nan 8.230 nan 0.000 0.437 33 F N -2.619 117.307 119.950 -0.041 0.000 2.952 33 F HA 0.401 4.956 4.527 0.046 0.000 0.329 33 F C -1.424 174.320 175.800 -0.092 0.000 1.137 33 F CA -2.236 55.633 58.000 -0.219 0.000 0.889 33 F CB 0.356 38.790 39.000 -0.944 0.000 1.335 33 F HN -0.047 nan 8.300 nan 0.000 0.449 34 Y N -0.249 120.224 120.300 0.287 0.000 2.553 34 Y HA 0.855 5.432 4.550 0.046 0.000 0.347 34 Y C -1.979 174.122 175.900 0.336 0.000 1.019 34 Y CA -1.902 56.348 58.100 0.251 0.000 1.032 34 Y CB 1.682 40.202 38.460 0.099 0.000 1.284 34 Y HN 0.594 nan 8.280 nan 0.000 0.466 35 V N 3.404 123.588 119.914 0.451 0.000 2.350 35 V HA 0.128 4.276 4.120 0.047 0.000 0.276 35 V C -0.165 176.123 176.094 0.324 0.000 1.028 35 V CA -0.685 61.772 62.300 0.261 0.000 0.860 35 V CB 1.017 33.046 31.823 0.344 0.000 0.990 35 V HN 0.884 nan 8.190 nan 0.000 0.453 36 D N 3.892 124.403 120.400 0.185 0.000 2.417 36 D HA 0.089 4.757 4.640 0.047 0.000 0.250 36 D C 0.896 177.302 176.300 0.176 0.000 1.166 36 D CA 0.076 54.238 54.000 0.271 0.000 0.881 36 D CB 1.378 42.292 40.800 0.190 0.000 1.164 36 D HN 0.452 nan 8.370 nan 0.000 0.467 37 L N 3.070 124.400 121.223 0.179 0.000 2.270 37 L HA -0.052 4.316 4.340 0.047 0.000 0.210 37 L C 1.891 178.816 176.870 0.091 0.000 1.104 37 L CA 0.383 55.301 54.840 0.129 0.000 0.804 37 L CB -0.208 41.937 42.059 0.144 0.000 0.937 37 L HN 0.446 nan 8.230 nan 0.000 0.450 38 D N 0.688 121.144 120.400 0.093 0.000 2.113 38 D HA -0.211 4.457 4.640 0.047 0.000 0.206 38 D C 2.076 178.410 176.300 0.056 0.000 0.979 38 D CA 1.241 55.282 54.000 0.068 0.000 0.862 38 D CB 0.163 41.002 40.800 0.066 0.000 1.013 38 D HN -0.175 nan 8.370 nan 0.000 0.455 39 K N 0.323 120.762 120.400 0.064 0.000 2.281 39 K HA -0.078 4.270 4.320 0.047 0.000 0.203 39 K C -0.187 176.433 176.600 0.032 0.000 1.046 39 K CA 0.730 57.045 56.287 0.048 0.000 0.938 39 K CB -0.073 32.461 32.500 0.056 0.000 0.737 39 K HN 0.194 nan 8.250 nan 0.000 0.458 40 K N 0.960 121.384 120.400 0.039 0.000 3.585 40 K HA -0.205 4.144 4.320 0.047 0.000 0.275 40 K C -1.243 175.355 176.600 -0.005 0.000 1.026 40 K CA 1.077 57.375 56.287 0.018 0.000 0.800 40 K CB -1.725 30.776 32.500 0.003 0.000 1.401 40 K HN 0.633 nan 8.250 nan 0.000 0.453 41 E N -1.416 118.781 120.200 -0.005 0.000 2.375 41 E HA 0.334 4.712 4.350 0.047 0.000 0.280 41 E C -1.017 175.526 176.600 -0.096 0.000 0.972 41 E CA -1.160 55.215 56.400 -0.042 0.000 0.782 41 E CB 1.435 31.119 29.700 -0.026 0.000 1.229 41 E HN -0.004 nan 8.360 nan 0.000 0.439 42 T N 1.619 116.085 114.554 -0.146 0.000 2.834 42 T HA 0.275 4.653 4.350 0.047 0.000 0.298 42 T C -0.298 174.227 174.700 -0.292 0.000 0.966 42 T CA -0.263 61.643 62.100 -0.323 0.000 1.141 42 T CB 0.605 69.166 68.868 -0.512 0.000 0.905 42 T HN 0.308 nan 8.240 nan 0.000 0.535 43 V N 4.469 124.110 119.914 -0.455 0.000 2.407 43 V HA 0.361 4.509 4.120 0.047 0.000 0.291 43 V C -0.668 175.318 176.094 -0.180 0.000 1.018 43 V CA -1.128 60.964 62.300 -0.347 0.000 0.842 43 V CB 0.936 32.330 31.823 -0.714 0.000 0.996 43 V HN 0.847 nan 8.190 nan 0.000 0.426 44 W N 3.958 125.270 121.300 0.020 0.000 2.375 44 W HA 0.478 5.166 4.660 0.045 0.000 0.336 44 W C 1.291 177.905 176.519 0.158 0.000 1.160 44 W CA -0.515 56.932 57.345 0.171 0.000 1.266 44 W CB 1.247 30.805 29.460 0.163 0.000 1.195 44 W HN 0.486 nan 8.180 nan 0.000 0.599 45 M N 1.180 121.034 119.600 0.424 0.000 2.357 45 M HA 0.118 4.626 4.480 0.047 0.000 0.266 45 M C -0.038 176.349 176.300 0.146 0.000 1.095 45 M CA 1.081 56.550 55.300 0.282 0.000 1.156 45 M CB 0.135 32.898 32.600 0.272 0.000 1.365 45 M HN 0.163 nan 8.290 nan 0.000 0.447 46 L N 2.060 123.352 121.223 0.115 0.000 2.272 46 L HA 0.316 4.684 4.340 0.047 0.000 0.284 46 L C -1.691 175.225 176.870 0.076 0.000 1.045 46 L CA -2.012 52.793 54.840 -0.059 0.000 0.842 46 L CB 0.790 42.526 42.059 -0.538 0.000 1.224 46 L HN 0.018 nan 8.230 nan 0.000 0.430 47 P HA -0.217 nan 4.420 nan 0.000 0.217 47 P C 0.921 178.219 177.300 -0.003 0.000 1.148 47 P CA 1.212 64.335 63.100 0.038 0.000 0.828 47 P CB 0.270 31.985 31.700 0.025 0.000 0.783 48 E N -0.439 119.786 120.200 0.042 0.000 2.077 48 E HA -0.194 4.184 4.350 0.047 0.000 0.193 48 E C 1.965 178.610 176.600 0.076 0.000 0.989 48 E CA 1.048 57.486 56.400 0.064 0.000 0.800 48 E CB -1.343 28.434 29.700 0.127 0.000 0.746 48 E HN 0.157 nan 8.360 nan 0.000 0.452 49 F N 2.169 122.005 119.950 -0.191 0.000 2.126 49 F HA -0.006 4.545 4.527 0.040 0.000 0.299 49 F C 2.734 178.029 175.800 -0.843 0.000 1.096 49 F CA 1.318 59.110 58.000 -0.347 0.000 1.255 49 F CB -1.185 37.744 39.000 -0.117 0.000 0.997 49 F HN 0.183 nan 8.300 nan 0.000 0.479 50 G N -1.034 107.305 108.800 -0.768 0.000 2.450 50 G HA2 -0.219 3.769 3.960 0.047 0.000 0.220 50 G HA3 -0.219 3.769 3.960 0.047 0.000 0.220 50 G C 1.532 176.061 174.900 -0.618 0.000 1.130 50 G CA 0.451 44.801 45.100 -1.250 0.000 0.760 50 G HN 0.252 nan 8.290 nan 0.000 0.557 51 Q N -0.417 119.173 119.800 -0.349 0.000 2.435 51 Q HA 0.177 4.545 4.340 0.047 0.000 0.207 51 Q C 2.319 178.190 176.000 -0.214 0.000 0.956 51 Q CA 0.535 56.209 55.803 -0.216 0.000 0.917 51 Q CB 0.195 28.856 28.738 -0.129 0.000 0.997 51 Q HN 0.543 nan 8.270 nan 0.000 0.497 52 L N -1.594 119.454 121.223 -0.290 0.000 2.672 52 L HA 0.368 4.737 4.340 0.047 0.000 0.236 52 L C 0.666 177.382 176.870 -0.256 0.000 1.092 52 L CA -0.034 54.658 54.840 -0.246 0.000 0.887 52 L CB 0.496 42.402 42.059 -0.255 0.000 1.168 52 L HN -0.129 nan 8.230 nan 0.000 0.502 53 A N -0.185 122.409 122.820 -0.376 0.000 2.515 53 A HA 0.822 5.170 4.320 0.047 0.000 0.296 53 A C -0.595 176.928 177.584 -0.101 0.000 1.094 53 A CA -0.326 51.583 52.037 -0.214 0.000 0.718 53 A CB 1.638 20.557 19.000 -0.134 0.000 1.307 53 A HN 0.051 nan 8.150 nan 0.000 0.408 54 S N -0.449 115.378 115.700 0.213 0.000 2.618 54 S HA 0.868 5.366 4.470 0.047 0.000 0.277 54 S C -1.195 173.602 174.600 0.329 0.000 1.138 54 S CA -0.584 57.802 58.200 0.311 0.000 0.844 54 S CB 1.596 64.854 63.200 0.097 0.000 1.127 54 S HN 1.559 nan 8.310 nan 0.000 0.474 55 F N 1.374 121.286 119.950 -0.062 0.000 2.588 55 F HA 0.458 5.014 4.527 0.048 0.000 0.314 55 F C -1.390 174.273 175.800 -0.229 0.000 1.134 55 F CA -0.762 57.080 58.000 -0.263 0.000 0.961 55 F CB 1.686 40.232 39.000 -0.757 0.000 1.239 55 F HN 0.756 nan 8.300 nan 0.000 0.448 56 D N 7.738 127.619 120.400 -0.866 0.000 2.338 56 D HA 0.281 4.949 4.640 0.047 0.000 0.255 56 D C -1.918 173.930 176.300 -0.752 0.000 1.237 56 D CA -2.110 51.502 54.000 -0.647 0.000 0.883 56 D CB 1.648 42.160 40.800 -0.481 0.000 1.087 56 D HN 0.249 nan 8.370 nan 0.000 0.485 57 P HA -0.209 nan 4.420 nan 0.000 0.218 57 P C 1.063 178.250 177.300 -0.189 0.000 1.146 57 P CA 1.340 64.326 63.100 -0.190 0.000 0.813 57 P CB 0.141 31.774 31.700 -0.112 0.000 0.778 58 Q N -0.965 118.705 119.800 -0.217 0.000 2.291 58 Q HA -0.047 4.321 4.340 0.047 0.000 0.205 58 Q C 2.123 178.010 176.000 -0.190 0.000 0.970 58 Q CA 2.030 57.733 55.803 -0.167 0.000 0.876 58 Q CB -1.938 26.717 28.738 -0.138 0.000 0.935 58 Q HN 0.155 nan 8.270 nan 0.000 0.455 59 G N 0.694 109.322 108.800 -0.286 0.000 2.418 59 G HA2 -0.171 3.817 3.960 0.047 0.000 0.217 59 G HA3 -0.171 3.817 3.960 0.047 0.000 0.217 59 G C 1.420 176.186 174.900 -0.223 0.000 1.158 59 G CA 0.524 45.498 45.100 -0.211 0.000 0.771 59 G HN 0.550 nan 8.290 nan 0.000 0.545 60 G N 0.853 109.436 108.800 -0.361 0.000 2.404 60 G HA2 -0.109 3.879 3.960 0.047 0.000 0.215 60 G HA3 -0.109 3.879 3.960 0.047 0.000 0.215 60 G C 1.824 176.500 174.900 -0.372 0.000 1.174 60 G CA 0.703 45.265 45.100 -0.897 0.000 0.780 60 G HN 0.412 nan 8.290 nan 0.000 0.537 61 L N -0.037 121.084 121.223 -0.170 0.000 2.042 61 L HA -0.167 4.201 4.340 0.047 0.000 0.210 61 L C 2.979 179.807 176.870 -0.069 0.000 1.076 61 L CA 1.593 56.390 54.840 -0.072 0.000 0.749 61 L CB -0.478 41.549 42.059 -0.052 0.000 0.893 61 L HN 0.296 nan 8.230 nan 0.000 0.432 62 Q N 0.207 119.953 119.800 -0.089 0.000 2.135 62 Q HA -0.258 4.111 4.340 0.047 0.000 0.204 62 Q C 1.855 177.838 176.000 -0.028 0.000 0.981 62 Q CA 2.012 57.780 55.803 -0.058 0.000 0.856 62 Q CB 0.038 28.740 28.738 -0.061 0.000 0.902 62 Q HN 0.451 nan 8.270 nan 0.000 0.425 63 N N -0.606 118.079 118.700 -0.025 0.000 2.376 63 N HA -0.026 4.742 4.740 0.047 0.000 0.177 63 N C 1.441 176.995 175.510 0.073 0.000 1.024 63 N CA 0.471 53.560 53.050 0.065 0.000 0.893 63 N CB 0.177 38.775 38.487 0.185 0.000 0.980 63 N HN 0.205 nan 8.380 nan 0.000 0.439 64 I N 0.775 121.371 120.570 0.044 0.000 2.252 64 I HA -0.150 4.048 4.170 0.047 0.000 0.245 64 I C 2.189 178.237 176.117 -0.115 0.000 1.102 64 I CA 0.804 62.115 61.300 0.017 0.000 1.385 64 I CB -1.468 36.560 38.000 0.047 0.000 1.064 64 I HN 0.099 nan 8.210 nan 0.000 0.414 65 A N 0.865 123.635 122.820 -0.083 0.000 1.883 65 A HA -0.172 4.176 4.320 0.047 0.000 0.217 65 A C 2.528 180.076 177.584 -0.061 0.000 1.186 65 A CA 2.186 54.165 52.037 -0.096 0.000 0.624 65 A CB -0.978 17.986 19.000 -0.060 0.000 0.822 65 A HN 0.254 nan 8.150 nan 0.000 0.444 66 V N -0.308 119.597 119.914 -0.016 0.000 2.237 66 V HA -0.243 3.905 4.120 0.047 0.000 0.245 66 V C 2.557 178.675 176.094 0.040 0.000 1.046 66 V CA 1.995 64.315 62.300 0.034 0.000 1.007 66 V CB -1.165 30.686 31.823 0.047 0.000 0.638 66 V HN 0.367 nan 8.190 nan 0.000 0.445 67 V N 0.224 120.146 119.914 0.014 0.000 2.324 67 V HA -0.363 3.785 4.120 0.047 0.000 0.250 67 V C 2.440 178.490 176.094 -0.072 0.000 1.060 67 V CA 2.598 64.909 62.300 0.017 0.000 1.042 67 V CB -0.848 31.017 31.823 0.071 0.000 0.650 67 V HN 0.583 nan 8.190 nan 0.000 0.450 68 K N -0.429 119.784 120.400 -0.310 0.000 2.009 68 K HA -0.283 4.065 4.320 0.047 0.000 0.210 68 K C 2.263 178.774 176.600 -0.149 0.000 1.049 68 K CA 2.154 58.094 56.287 -0.578 0.000 0.929 68 K CB -0.350 31.661 32.500 -0.815 0.000 0.714 68 K HN 0.649 nan 8.250 nan 0.000 0.440 69 H N 0.727 119.714 119.070 -0.138 0.000 2.253 69 H HA -0.107 4.477 4.556 0.047 0.000 0.296 69 H C 1.675 176.990 175.328 -0.022 0.000 1.067 69 H CA 2.599 58.611 56.048 -0.059 0.000 1.245 69 H CB -0.524 29.211 29.762 -0.046 0.000 1.364 69 H HN 0.307 nan 8.280 nan 0.000 0.494 70 N N 0.022 118.683 118.700 -0.065 0.000 2.187 70 N HA -0.185 4.583 4.740 0.047 0.000 0.194 70 N C 1.874 177.331 175.510 -0.087 0.000 1.002 70 N CA 1.338 54.337 53.050 -0.084 0.000 0.882 70 N CB -0.524 37.975 38.487 0.021 0.000 1.003 70 N HN 0.353 nan 8.380 nan 0.000 0.443 71 L N 0.434 121.637 121.223 -0.033 0.000 1.961 71 L HA 0.037 4.405 4.340 0.047 0.000 0.210 71 L C 2.176 179.030 176.870 -0.027 0.000 1.072 71 L CA 2.157 57.008 54.840 0.018 0.000 0.749 71 L CB -1.341 40.796 42.059 0.130 0.000 0.889 71 L HN 0.199 nan 8.230 nan 0.000 0.432 72 G N -0.531 108.239 108.800 -0.050 0.000 2.574 72 G HA2 -0.312 3.676 3.960 0.047 0.000 0.220 72 G HA3 -0.312 3.676 3.960 0.047 0.000 0.220 72 G C 1.513 176.356 174.900 -0.095 0.000 1.173 72 G CA 1.879 46.940 45.100 -0.064 0.000 0.772 72 G HN 0.387 nan 8.290 nan 0.000 0.585 73 V N 1.176 120.982 119.914 -0.180 0.000 2.217 73 V HA -0.210 3.938 4.120 0.047 0.000 0.248 73 V C 2.834 178.886 176.094 -0.070 0.000 1.050 73 V CA 1.750 63.964 62.300 -0.144 0.000 1.007 73 V CB -0.795 30.913 31.823 -0.192 0.000 0.639 73 V HN 0.272 nan 8.190 nan 0.000 0.452 74 L N 0.008 121.198 121.223 -0.055 0.000 2.089 74 L HA -0.254 4.115 4.340 0.047 0.000 0.213 74 L C 2.559 179.420 176.870 -0.015 0.000 1.079 74 L CA 2.752 57.577 54.840 -0.024 0.000 0.758 74 L CB -1.872 40.180 42.059 -0.011 0.000 0.891 74 L HN 0.550 nan 8.230 nan 0.000 0.433 75 T N -0.178 114.366 114.554 -0.017 0.000 2.555 75 T HA -0.239 4.139 4.350 0.047 0.000 0.264 75 T C 1.875 176.568 174.700 -0.013 0.000 1.083 75 T CA 1.625 63.720 62.100 -0.009 0.000 1.179 75 T CB -0.127 68.736 68.868 -0.008 0.000 0.863 75 T HN 0.325 nan 8.240 nan 0.000 0.412 76 K N 0.831 121.219 120.400 -0.021 0.000 1.980 76 K HA -0.149 4.199 4.320 0.047 0.000 0.223 76 K C 2.390 178.982 176.600 -0.013 0.000 1.052 76 K CA 1.490 57.766 56.287 -0.018 0.000 0.974 76 K CB -0.341 32.145 32.500 -0.024 0.000 0.734 76 K HN 0.133 nan 8.250 nan 0.000 0.447 77 R N 0.809 121.299 120.500 -0.016 0.000 2.407 77 R HA -0.145 4.223 4.340 0.047 0.000 0.241 77 R C 1.059 177.356 176.300 -0.006 0.000 1.180 77 R CA 1.315 57.408 56.100 -0.011 0.000 1.048 77 R CB -0.129 30.163 30.300 -0.013 0.000 0.847 77 R HN 0.065 nan 8.270 nan 0.000 0.488 78 S N -0.003 115.694 115.700 -0.005 0.000 2.651 78 S HA 0.076 4.574 4.470 0.047 0.000 0.246 78 S C 0.047 174.647 174.600 -0.000 0.000 1.039 78 S CA -0.271 57.929 58.200 -0.000 0.000 1.013 78 S CB -0.228 62.974 63.200 0.003 0.000 0.861 78 S HN 0.581 nan 8.310 nan 0.000 0.485 79 N N 1.578 120.277 118.700 -0.002 0.000 2.693 79 N HA -0.208 4.560 4.740 0.047 0.000 0.249 79 N C -0.613 174.895 175.510 -0.003 0.000 1.119 79 N CA 0.972 54.021 53.050 -0.003 0.000 0.717 79 N CB -1.522 36.964 38.487 -0.001 0.000 1.071 79 N HN 0.387 nan 8.380 nan 0.000 0.555 80 S N -1.078 114.620 115.700 -0.004 0.000 3.628 80 S HA -0.155 4.343 4.470 0.047 0.000 0.373 80 S C -0.080 174.518 174.600 -0.002 0.000 0.968 80 S CA 1.182 59.379 58.200 -0.005 0.000 1.215 80 S CB -1.561 61.633 63.200 -0.010 0.000 0.912 80 S HN 0.544 nan 8.310 nan 0.000 0.495 81 T N 3.753 118.310 114.554 0.005 0.000 2.737 81 T HA 0.448 4.826 4.350 0.047 0.000 0.296 81 T C -0.742 173.969 174.700 0.019 0.000 0.922 81 T CA -0.932 61.175 62.100 0.011 0.000 1.079 81 T CB 0.627 69.506 68.868 0.017 0.000 0.892 81 T HN 0.373 nan 8.240 nan 0.000 0.514 82 P HA 0.459 nan 4.420 nan 0.000 0.274 82 P C -0.855 176.482 177.300 0.061 0.000 1.256 82 P CA -0.695 62.418 63.100 0.020 0.000 0.795 82 P CB 0.665 32.363 31.700 -0.003 0.000 1.038 83 A N 1.145 124.018 122.820 0.090 0.000 2.331 83 A HA 0.505 4.853 4.320 0.047 0.000 0.283 83 A C 0.583 178.287 177.584 0.200 0.000 1.142 83 A CA -0.408 51.746 52.037 0.195 0.000 0.812 83 A CB -0.280 18.873 19.000 0.256 0.000 1.074 83 A HN 0.625 nan 8.150 nan 0.000 0.497 84 T N 1.566 116.262 114.554 0.235 0.000 2.832 84 T HA 0.329 4.707 4.350 0.047 0.000 0.296 84 T C 0.171 175.048 174.700 0.294 0.000 0.968 84 T CA -0.862 61.356 62.100 0.197 0.000 1.107 84 T CB 0.141 69.087 68.868 0.131 0.000 0.916 84 T HN 0.557 nan 8.240 nan 0.000 0.517 85 N N 2.450 121.298 118.700 0.246 0.000 2.371 85 N HA 0.276 5.044 4.740 0.047 0.000 0.243 85 N C 0.169 175.832 175.510 0.254 0.000 1.287 85 N CA -0.167 53.066 53.050 0.305 0.000 0.911 85 N CB 0.321 38.980 38.487 0.287 0.000 1.142 85 N HN 0.669 nan 8.380 nan 0.000 0.451 86 E N -0.592 119.756 120.200 0.247 0.000 2.392 86 E HA 0.595 4.974 4.350 0.047 0.000 0.269 86 E C -1.110 175.510 176.600 0.033 0.000 0.924 86 E CA -0.971 55.505 56.400 0.126 0.000 0.784 86 E CB 2.106 31.884 29.700 0.129 0.000 1.292 86 E HN 0.535 nan 8.360 nan 0.000 0.447 87 A N 2.776 125.601 122.820 0.007 0.000 2.253 87 A HA 0.536 4.884 4.320 0.047 0.000 0.316 87 A C -2.199 175.343 177.584 -0.071 0.000 1.327 87 A CA -1.282 50.742 52.037 -0.023 0.000 0.917 87 A CB 0.137 19.141 19.000 0.006 0.000 1.162 87 A HN 0.203 nan 8.150 nan 0.000 0.535 88 P HA 0.276 nan 4.420 nan 0.000 0.279 88 P C -0.610 176.630 177.300 -0.100 0.000 1.252 88 P CA -0.188 62.826 63.100 -0.143 0.000 0.811 88 P CB 1.026 32.592 31.700 -0.224 0.000 1.035 89 Q N 0.295 120.029 119.800 -0.109 0.000 2.239 89 Q HA 0.781 5.149 4.340 0.047 0.000 0.193 89 Q C -0.628 175.303 176.000 -0.115 0.000 1.004 89 Q CA -0.992 54.761 55.803 -0.083 0.000 1.040 89 Q CB 0.928 29.629 28.738 -0.061 0.000 1.149 89 Q HN 0.602 nan 8.270 nan 0.000 0.535 90 A N 0.344 123.126 122.820 -0.064 0.000 2.530 90 A HA 0.536 4.884 4.320 0.047 0.000 0.297 90 A C -1.281 176.336 177.584 0.054 0.000 1.059 90 A CA -0.531 51.475 52.037 -0.051 0.000 0.782 90 A CB 1.594 20.566 19.000 -0.047 0.000 1.301 90 A HN 0.436 nan 8.150 nan 0.000 0.394 91 T N 1.907 116.540 114.554 0.131 0.000 2.928 91 T HA 0.594 4.972 4.350 0.047 0.000 0.296 91 T C -0.523 174.395 174.700 0.364 0.000 1.000 91 T CA -0.381 61.872 62.100 0.256 0.000 0.989 91 T CB 1.449 70.498 68.868 0.302 0.000 1.005 91 T HN 0.739 nan 8.240 nan 0.000 0.442 92 V N 4.470 124.578 119.914 0.323 0.000 2.850 92 V HA 0.933 5.081 4.120 0.047 0.000 0.315 92 V C -0.832 175.435 176.094 0.289 0.000 1.064 92 V CA -0.812 61.613 62.300 0.208 0.000 0.979 92 V CB 1.283 33.197 31.823 0.153 0.000 1.039 92 V HN 0.937 nan 8.190 nan 0.000 0.452 93 F N 1.578 121.424 119.950 -0.172 0.000 2.740 93 F HA 0.628 5.182 4.527 0.046 0.000 0.312 93 F C -3.327 172.284 175.800 -0.315 0.000 1.121 93 F CA -2.124 55.742 58.000 -0.223 0.000 0.977 93 F CB 0.928 39.891 39.000 -0.062 0.000 1.265 93 F HN 0.309 nan 8.300 nan 0.000 0.443 94 P HA 0.168 nan 4.420 nan 0.000 0.279 94 P C -0.010 177.265 177.300 -0.041 0.000 1.239 94 P CA -0.289 62.643 63.100 -0.279 0.000 0.789 94 P CB 2.270 33.879 31.700 -0.151 0.000 0.933 95 K N 2.402 122.775 120.400 -0.045 0.000 2.009 95 K HA -0.081 4.267 4.320 0.047 0.000 0.210 95 K C 0.749 177.394 176.600 0.075 0.000 1.049 95 K CA 1.548 57.868 56.287 0.054 0.000 0.929 95 K CB -0.087 32.437 32.500 0.040 0.000 0.714 95 K HN 0.663 nan 8.250 nan 0.000 0.440 96 S N 0.163 115.892 115.700 0.048 0.000 2.677 96 S HA 0.487 4.985 4.470 0.047 0.000 0.304 96 S C -2.821 171.819 174.600 0.066 0.000 1.108 96 S CA -1.790 56.441 58.200 0.051 0.000 0.944 96 S CB 1.749 64.965 63.200 0.027 0.000 1.127 96 S HN 0.073 nan 8.310 nan 0.000 0.511 97 P HA 0.076 nan 4.420 nan 0.000 0.265 97 P C -0.432 176.927 177.300 0.097 0.000 1.187 97 P CA -0.158 62.996 63.100 0.090 0.000 0.766 97 P CB 0.173 31.914 31.700 0.069 0.000 0.820 98 V N 4.408 124.415 119.914 0.154 0.000 2.529 98 V HA -0.009 4.139 4.120 0.047 0.000 0.292 98 V C 0.729 176.882 176.094 0.098 0.000 1.028 98 V CA 0.683 63.089 62.300 0.176 0.000 1.074 98 V CB -0.201 31.798 31.823 0.293 0.000 0.958 98 V HN 0.372 nan 8.190 nan 0.000 0.481 99 L N 6.361 127.614 121.223 0.051 0.000 2.563 99 L HA 0.452 4.820 4.340 0.047 0.000 0.259 99 L C -0.215 176.650 176.870 -0.008 0.000 1.034 99 L CA -0.031 54.821 54.840 0.020 0.000 0.899 99 L CB 1.365 43.426 42.059 0.003 0.000 1.159 99 L HN 0.515 nan 8.230 nan 0.000 0.456 100 L N 3.719 124.949 121.223 0.012 0.000 2.781 100 L HA -0.017 4.351 4.340 0.047 0.000 0.308 100 L C 1.648 178.500 176.870 -0.031 0.000 1.240 100 L CA 1.543 56.383 54.840 -0.001 0.000 0.873 100 L CB -0.258 41.810 42.059 0.014 0.000 1.144 100 L HN 0.920 nan 8.230 nan 0.000 0.505 101 G N 1.698 110.469 108.800 -0.049 0.000 2.377 101 G HA2 -0.358 3.630 3.960 0.047 0.000 0.250 101 G HA3 -0.358 3.630 3.960 0.047 0.000 0.250 101 G C 0.315 175.165 174.900 -0.084 0.000 1.039 101 G CA 0.516 45.582 45.100 -0.057 0.000 0.625 101 G HN 0.619 nan 8.290 nan 0.000 0.526 102 Q N 2.151 121.895 119.800 -0.094 0.000 2.294 102 Q HA 0.564 4.932 4.340 0.047 0.000 0.257 102 Q C -2.273 173.623 176.000 -0.174 0.000 0.955 102 Q CA -2.056 53.685 55.803 -0.102 0.000 0.936 102 Q CB 0.990 29.686 28.738 -0.070 0.000 1.188 102 Q HN 0.265 nan 8.270 nan 0.000 0.420 103 P HA -0.053 nan 4.420 nan 0.000 0.261 103 P C -0.936 176.219 177.300 -0.241 0.000 1.173 103 P CA 0.436 63.405 63.100 -0.219 0.000 0.760 103 P CB 0.497 32.119 31.700 -0.131 0.000 0.783 104 N N 1.198 119.672 118.700 -0.377 0.000 2.610 104 N HA 0.369 5.137 4.740 0.047 0.000 0.264 104 N C -1.547 173.962 175.510 -0.002 0.000 1.348 104 N CA -0.399 52.517 53.050 -0.223 0.000 0.819 104 N CB 1.859 40.196 38.487 -0.251 0.000 1.521 104 N HN 0.054 nan 8.380 nan 0.000 0.497 105 T N 1.587 116.216 114.554 0.125 0.000 2.792 105 T HA 0.383 4.761 4.350 0.047 0.000 0.280 105 T C -0.473 174.191 174.700 -0.061 0.000 0.990 105 T CA -0.417 61.752 62.100 0.115 0.000 0.960 105 T CB 1.093 69.995 68.868 0.056 0.000 0.939 105 T HN 0.302 nan 8.240 nan 0.000 0.439 106 L N 5.105 126.095 121.223 -0.388 0.000 2.276 106 L HA 0.545 4.913 4.340 0.047 0.000 0.286 106 L C -0.656 175.938 176.870 -0.460 0.000 1.061 106 L CA -0.407 53.951 54.840 -0.803 0.000 0.807 106 L CB 0.122 41.243 42.059 -1.563 0.000 1.177 106 L HN 0.584 nan 8.230 nan 0.000 0.429 107 I N 4.420 124.626 120.570 -0.606 0.000 2.359 107 I HA 0.269 4.467 4.170 0.047 0.000 0.294 107 I C -0.458 175.376 176.117 -0.472 0.000 0.987 107 I CA -0.530 60.388 61.300 -0.637 0.000 1.225 107 I CB 1.503 38.749 38.000 -1.255 0.000 1.366 107 I HN 0.550 nan 8.210 nan 0.000 0.466 108 c N 7.663 126.141 118.600 -0.203 0.000 2.301 108 c HA 0.425 5.023 4.570 0.047 0.000 0.313 108 c C -0.282 173.751 174.090 -0.094 0.000 1.121 108 c CA -0.694 55.541 56.329 -0.156 0.000 1.507 108 c CB -0.748 41.433 42.510 -0.548 0.000 1.975 108 c HN 0.630 nan 8.230 nan 0.000 0.425 109 F N 6.455 126.413 119.950 0.014 0.000 2.424 109 F HA 0.613 5.170 4.527 0.050 0.000 0.356 109 F C -0.278 175.525 175.800 0.006 0.000 1.110 109 F CA -0.239 57.792 58.000 0.052 0.000 1.161 109 F CB 0.983 40.093 39.000 0.183 0.000 1.115 109 F HN 0.364 nan 8.300 nan 0.000 0.507 110 V N 6.355 125.763 119.914 -0.844 0.000 2.448 110 V HA 0.351 4.499 4.120 0.047 0.000 0.295 110 V C -0.528 175.057 176.094 -0.848 0.000 1.025 110 V CA -0.696 61.193 62.300 -0.686 0.000 0.859 110 V CB 1.428 33.046 31.823 -0.342 0.000 0.988 110 V HN 0.689 nan 8.190 nan 0.000 0.431 111 D N 3.129 123.151 120.400 -0.629 0.000 2.450 111 D HA 0.364 5.032 4.640 0.047 0.000 0.238 111 D C 0.193 176.448 176.300 -0.075 0.000 1.020 111 D CA -0.638 53.199 54.000 -0.273 0.000 1.010 111 D CB 1.588 42.300 40.800 -0.146 0.000 1.342 111 D HN 0.544 nan 8.370 nan 0.000 0.530 112 N N 0.285 119.014 118.700 0.049 0.000 2.756 112 N HA -0.179 4.589 4.740 0.047 0.000 0.248 112 N C -1.186 174.344 175.510 0.034 0.000 1.062 112 N CA 0.429 53.507 53.050 0.047 0.000 0.696 112 N CB -1.360 37.125 38.487 -0.003 0.000 0.946 112 N HN 0.371 nan 8.380 nan 0.000 0.548 113 I N 0.557 121.196 120.570 0.115 0.000 2.353 113 I HA 0.533 4.731 4.170 0.047 0.000 0.293 113 I C -0.171 176.101 176.117 0.257 0.000 0.992 113 I CA -0.568 60.754 61.300 0.037 0.000 1.268 113 I CB 0.830 38.904 38.000 0.124 0.000 1.387 113 I HN 0.164 nan 8.210 nan 0.000 0.478 114 F N 8.752 128.661 119.950 -0.068 0.000 2.656 114 F HA 0.322 4.877 4.527 0.046 0.000 0.326 114 F C -2.697 173.261 175.800 0.264 0.000 1.109 114 F CA -1.101 56.964 58.000 0.108 0.000 1.086 114 F CB 1.706 40.791 39.000 0.141 0.000 1.324 114 F HN 0.210 nan 8.300 nan 0.000 0.511 115 P HA 0.240 nan 4.420 nan 0.000 0.274 115 P C -2.695 174.334 177.300 -0.451 0.000 1.256 115 P CA -1.407 61.195 63.100 -0.831 0.000 0.795 115 P CB 0.539 31.872 31.700 -0.611 0.000 1.038 116 P HA 0.071 nan 4.420 nan 0.000 0.231 116 P C -0.607 176.244 177.300 -0.749 0.000 1.756 116 P CA 0.288 62.628 63.100 -1.267 0.000 0.990 116 P CB -0.481 29.893 31.700 -2.209 0.000 1.973 117 V N 3.759 123.434 119.914 -0.399 0.000 2.516 117 V HA 0.376 4.524 4.120 0.047 0.000 0.271 117 V C -0.022 175.731 176.094 -0.567 0.000 0.992 117 V CA -0.440 61.567 62.300 -0.489 0.000 0.857 117 V CB 1.914 33.198 31.823 -0.897 0.000 1.047 117 V HN 0.259 nan 8.190 nan 0.000 0.455 118 I N 3.033 123.487 120.570 -0.192 0.000 2.865 118 I HA 0.633 4.831 4.170 0.047 0.000 0.302 118 I C -1.188 174.807 176.117 -0.202 0.000 1.140 118 I CA -0.646 60.561 61.300 -0.154 0.000 1.021 118 I CB 2.897 40.943 38.000 0.077 0.000 1.233 118 I HN 0.440 nan 8.210 nan 0.000 0.427 119 N N 6.657 125.236 118.700 -0.202 0.000 2.407 119 N HA 0.560 5.328 4.740 0.047 0.000 0.277 119 N C -1.278 174.118 175.510 -0.190 0.000 0.995 119 N CA -0.215 52.723 53.050 -0.187 0.000 0.903 119 N CB 1.987 40.378 38.487 -0.160 0.000 1.218 119 N HN 0.374 nan 8.380 nan 0.000 0.487 120 I N 1.706 122.136 120.570 -0.234 0.000 2.410 120 I HA 0.298 4.497 4.170 0.047 0.000 0.286 120 I C -0.141 175.783 176.117 -0.322 0.000 1.009 120 I CA -0.676 60.440 61.300 -0.307 0.000 1.111 120 I CB 1.609 39.365 38.000 -0.406 0.000 1.262 120 I HN 0.368 nan 8.210 nan 0.000 0.443 121 T N 0.598 114.990 114.554 -0.270 0.000 2.824 121 T HA 0.440 4.818 4.350 0.047 0.000 0.282 121 T C -0.964 173.674 174.700 -0.104 0.000 0.993 121 T CA -0.666 61.331 62.100 -0.171 0.000 0.967 121 T CB 1.039 69.875 68.868 -0.053 0.000 0.960 121 T HN 0.399 nan 8.240 nan 0.000 0.441 122 W N 2.624 123.904 121.300 -0.032 0.000 2.287 122 W HA 0.559 5.246 4.660 0.045 0.000 0.313 122 W C -0.276 176.261 176.519 0.030 0.000 1.267 122 W CA -1.138 56.189 57.345 -0.030 0.000 1.201 122 W CB 0.866 30.285 29.460 -0.068 0.000 1.196 122 W HN 0.429 nan 8.180 nan 0.000 0.536 123 L N 4.887 126.361 121.223 0.418 0.000 2.342 123 L HA 0.440 4.808 4.340 0.047 0.000 0.276 123 L C 0.093 177.166 176.870 0.338 0.000 0.997 123 L CA -0.945 54.070 54.840 0.292 0.000 0.838 123 L CB 1.496 43.688 42.059 0.222 0.000 1.224 123 L HN 0.389 nan 8.230 nan 0.000 0.416 124 R N 5.134 125.814 120.500 0.301 0.000 2.369 124 R HA 0.225 4.594 4.340 0.047 0.000 0.310 124 R C -0.276 176.068 176.300 0.073 0.000 1.141 124 R CA -0.142 56.126 56.100 0.279 0.000 1.116 124 R CB 0.061 30.571 30.300 0.350 0.000 1.135 124 R HN 0.751 nan 8.270 nan 0.000 0.529 125 N N 2.342 121.049 118.700 0.012 0.000 2.754 125 N HA -0.180 4.588 4.740 0.047 0.000 0.248 125 N C -1.166 174.371 175.510 0.044 0.000 1.093 125 N CA 1.369 54.421 53.050 0.002 0.000 0.699 125 N CB -1.256 37.208 38.487 -0.038 0.000 1.016 125 N HN 0.736 nan 8.380 nan 0.000 0.552 126 S N -1.480 114.269 115.700 0.081 0.000 3.884 126 S HA -0.186 4.312 4.470 0.047 0.000 0.374 126 S C 0.285 174.929 174.600 0.073 0.000 0.971 126 S CA 0.903 59.150 58.200 0.078 0.000 1.152 126 S CB -0.837 62.396 63.200 0.054 0.000 0.877 126 S HN 0.591 nan 8.310 nan 0.000 0.491 127 K N 0.219 120.676 120.400 0.094 0.000 3.209 127 K HA 0.256 4.604 4.320 0.047 0.000 0.202 127 K C -0.080 176.580 176.600 0.099 0.000 1.109 127 K CA -0.402 55.936 56.287 0.085 0.000 0.968 127 K CB 1.058 33.604 32.500 0.078 0.000 0.732 127 K HN 0.321 nan 8.250 nan 0.000 0.450 128 S N 1.433 117.195 115.700 0.103 0.000 3.843 128 S HA -0.159 4.339 4.470 0.047 0.000 0.153 128 S C 0.153 174.819 174.600 0.109 0.000 0.375 128 S CA 0.369 58.632 58.200 0.104 0.000 1.383 128 S CB -0.845 62.398 63.200 0.071 0.000 1.467 128 S HN 0.388 nan 8.310 nan 0.000 0.283 129 V N 2.549 122.549 119.914 0.143 0.000 2.465 129 V HA 0.730 4.878 4.120 0.047 0.000 0.279 129 V C 0.167 176.346 176.094 0.141 0.000 1.045 129 V CA -0.081 62.299 62.300 0.134 0.000 0.938 129 V CB 1.273 33.182 31.823 0.144 0.000 0.986 129 V HN 0.825 nan 8.190 nan 0.000 0.467 130 A N 5.396 128.281 122.820 0.110 0.000 2.410 130 A HA 0.847 5.195 4.320 0.047 0.000 0.289 130 A C -1.118 176.522 177.584 0.093 0.000 1.200 130 A CA -0.065 52.035 52.037 0.105 0.000 0.751 130 A CB 0.601 19.647 19.000 0.076 0.000 1.161 130 A HN 1.420 nan 8.150 nan 0.000 0.459 131 D N 0.051 120.515 120.400 0.107 0.000 2.905 131 D HA 0.382 5.050 4.640 0.047 0.000 0.247 131 D C 0.424 176.784 176.300 0.099 0.000 0.976 131 D CA 0.251 54.306 54.000 0.092 0.000 0.824 131 D CB -0.496 40.348 40.800 0.073 0.000 3.104 131 D HN 1.788 nan 8.370 nan 0.000 0.473 132 G N -0.618 108.240 108.800 0.097 0.000 2.166 132 G HA2 -0.129 3.860 3.960 0.047 0.000 0.260 132 G HA3 -0.129 3.860 3.960 0.047 0.000 0.260 132 G C 0.099 175.082 174.900 0.139 0.000 0.986 132 G CA 0.443 45.598 45.100 0.091 0.000 0.683 132 G HN 0.993 nan 8.290 nan 0.000 0.527 133 V N 0.141 120.167 119.914 0.187 0.000 2.427 133 V HA 0.706 4.854 4.120 0.047 0.000 0.286 133 V C -0.154 176.127 176.094 0.312 0.000 1.034 133 V CA -0.788 61.682 62.300 0.284 0.000 0.893 133 V CB 1.598 33.594 31.823 0.288 0.000 0.982 133 V HN 0.368 nan 8.190 nan 0.000 0.452 134 Y N 3.305 123.738 120.300 0.222 0.000 2.576 134 Y HA 0.712 5.290 4.550 0.047 0.000 0.346 134 Y C -0.412 175.635 175.900 0.245 0.000 1.018 134 Y CA -0.663 57.556 58.100 0.198 0.000 1.050 134 Y CB 2.063 40.625 38.460 0.171 0.000 1.280 134 Y HN 0.691 nan 8.280 nan 0.000 0.474 135 E N 1.613 121.505 120.200 -0.513 0.000 2.367 135 E HA 0.449 4.827 4.350 0.047 0.000 0.273 135 E C -1.404 174.840 176.600 -0.594 0.000 0.903 135 E CA -0.863 55.313 56.400 -0.373 0.000 0.764 135 E CB 2.028 31.523 29.700 -0.343 0.000 1.252 135 E HN 0.744 nan 8.360 nan 0.000 0.446 136 T N -0.513 113.943 114.554 -0.163 0.000 2.936 136 T HA 0.520 4.898 4.350 0.047 0.000 0.282 136 T C 0.234 174.777 174.700 -0.261 0.000 1.003 136 T CA -0.725 61.358 62.100 -0.028 0.000 1.005 136 T CB 1.471 70.588 68.868 0.414 0.000 1.097 136 T HN 0.245 nan 8.240 nan 0.000 0.532 137 S N 0.132 115.648 115.700 -0.306 0.000 2.600 137 S HA 0.402 4.900 4.470 0.047 0.000 0.265 137 S C -0.229 174.091 174.600 -0.467 0.000 1.325 137 S CA -0.571 57.373 58.200 -0.426 0.000 1.002 137 S CB -0.260 62.710 63.200 -0.383 0.000 0.921 137 S HN 0.508 nan 8.310 nan 0.000 0.554 138 F N 1.332 121.092 119.950 -0.317 0.000 2.529 138 F HA 0.268 4.822 4.527 0.046 0.000 0.365 138 F C 0.204 175.846 175.800 -0.263 0.000 1.102 138 F CA 0.244 58.137 58.000 -0.179 0.000 1.271 138 F CB 0.095 38.977 39.000 -0.197 0.000 1.120 138 F HN 0.338 nan 8.300 nan 0.000 0.579 139 F N 1.887 121.878 119.950 0.069 0.000 2.425 139 F HA 0.489 5.044 4.527 0.047 0.000 0.331 139 F C -0.138 175.557 175.800 -0.176 0.000 1.085 139 F CA -1.008 56.873 58.000 -0.200 0.000 1.028 139 F CB 1.083 39.640 39.000 -0.738 0.000 1.177 139 F HN -0.024 nan 8.300 nan 0.000 0.487 140 V N 3.369 123.285 119.914 0.004 0.000 2.614 140 V HA 0.187 4.335 4.120 0.047 0.000 0.291 140 V C -0.045 176.008 176.094 -0.069 0.000 1.049 140 V CA -0.498 61.692 62.300 -0.184 0.000 1.038 140 V CB 0.608 32.349 31.823 -0.135 0.000 0.980 140 V HN 0.650 nan 8.190 nan 0.000 0.481 141 N N 2.456 121.055 118.700 -0.168 0.000 2.432 141 N HA 0.406 5.174 4.740 0.047 0.000 0.292 141 N C 0.929 176.321 175.510 -0.197 0.000 1.193 141 N CA -0.828 52.184 53.050 -0.063 0.000 0.878 141 N CB 1.638 40.121 38.487 -0.006 0.000 1.252 141 N HN 0.559 nan 8.380 nan 0.000 0.520 142 R N 0.546 120.923 120.500 -0.205 0.000 2.080 142 R HA -0.150 4.218 4.340 0.047 0.000 0.236 142 R C 0.012 175.910 176.300 -0.671 0.000 1.137 142 R CA 2.052 57.950 56.100 -0.337 0.000 0.943 142 R CB -0.301 29.858 30.300 -0.235 0.000 0.846 142 R HN 0.646 nan 8.270 nan 0.000 0.431 143 D N -0.825 119.274 120.400 -0.501 0.000 2.348 143 D HA -0.126 4.542 4.640 0.047 0.000 0.248 143 D C -0.224 175.775 176.300 -0.502 0.000 1.142 143 D CA 0.129 53.801 54.000 -0.546 0.000 0.904 143 D CB -0.770 39.863 40.800 -0.279 0.000 0.901 143 D HN 0.570 nan 8.370 nan 0.000 0.523 144 Y N -1.159 119.011 120.300 -0.218 0.000 4.409 144 Y HA -0.339 4.239 4.550 0.046 0.000 0.228 144 Y C 0.903 176.596 175.900 -0.344 0.000 1.108 144 Y CA 0.282 58.203 58.100 -0.298 0.000 1.955 144 Y CB -2.464 35.876 38.460 -0.200 0.000 1.615 144 Y HN 0.273 nan 8.280 nan 0.000 0.665 145 S N -0.711 114.881 115.700 -0.181 0.000 2.647 145 S HA 0.885 5.383 4.470 0.047 0.000 0.284 145 S C -0.436 174.142 174.600 -0.036 0.000 1.134 145 S CA -0.626 57.628 58.200 0.090 0.000 1.027 145 S CB 1.657 64.902 63.200 0.074 0.000 1.180 145 S HN 0.153 nan 8.310 nan 0.000 0.521 146 F N -0.382 119.684 119.950 0.193 0.000 2.706 146 F HA 0.589 5.144 4.527 0.047 0.000 0.328 146 F C 0.013 175.945 175.800 0.219 0.000 1.123 146 F CA -0.646 57.463 58.000 0.180 0.000 0.978 146 F CB 1.602 40.719 39.000 0.195 0.000 1.404 146 F HN 0.876 nan 8.300 nan 0.000 0.497 147 H N -0.149 119.199 119.070 0.463 0.000 3.026 147 H HA 0.499 5.082 4.556 0.046 0.000 0.352 147 H C -1.931 173.594 175.328 0.328 0.000 1.090 147 H CA -0.947 55.239 56.048 0.231 0.000 1.268 147 H CB 2.404 32.277 29.762 0.185 0.000 1.816 147 H HN 0.694 nan 8.280 nan 0.000 0.518 148 K N 3.129 123.631 120.400 0.170 0.000 2.352 148 K HA 0.536 4.884 4.320 0.047 0.000 0.240 148 K C -1.411 175.236 176.600 0.078 0.000 1.017 148 K CA -0.871 55.468 56.287 0.086 0.000 0.851 148 K CB 1.977 34.277 32.500 -0.333 0.000 1.261 148 K HN 0.427 nan 8.250 nan 0.000 0.451 149 L N 1.277 122.541 121.223 0.069 0.000 2.388 149 L HA 0.442 4.810 4.340 0.047 0.000 0.264 149 L C -0.524 176.187 176.870 -0.265 0.000 0.998 149 L CA -0.601 54.192 54.840 -0.078 0.000 0.817 149 L CB 1.592 43.640 42.059 -0.018 0.000 1.338 149 L HN 0.791 nan 8.230 nan 0.000 0.414 150 S N 1.647 117.083 115.700 -0.440 0.000 2.542 150 S HA 0.789 5.288 4.470 0.047 0.000 0.293 150 S C -1.587 172.845 174.600 -0.281 0.000 1.089 150 S CA -0.310 57.692 58.200 -0.330 0.000 0.961 150 S CB 1.230 64.119 63.200 -0.519 0.000 1.062 150 S HN 0.341 nan 8.310 nan 0.000 0.483 151 Y N 2.400 122.888 120.300 0.314 0.000 2.425 151 Y HA 0.564 5.142 4.550 0.046 0.000 0.344 151 Y C -0.325 175.844 175.900 0.449 0.000 0.969 151 Y CA -0.841 57.467 58.100 0.346 0.000 1.052 151 Y CB 1.736 40.330 38.460 0.222 0.000 1.215 151 Y HN 0.606 nan 8.280 nan 0.000 0.451 152 L N 3.377 124.746 121.223 0.244 0.000 2.316 152 L HA 0.521 4.889 4.340 0.047 0.000 0.280 152 L C -0.731 176.031 176.870 -0.180 0.000 1.006 152 L CA -0.359 54.294 54.840 -0.311 0.000 0.836 152 L CB 1.093 42.091 42.059 -1.768 0.000 1.221 152 L HN 0.682 nan 8.230 nan 0.000 0.418 153 T N 5.971 120.519 114.554 -0.010 0.000 2.737 153 T HA 0.402 4.780 4.350 0.047 0.000 0.296 153 T C -0.421 174.340 174.700 0.101 0.000 0.922 153 T CA 0.040 62.174 62.100 0.057 0.000 1.079 153 T CB -0.055 68.832 68.868 0.033 0.000 0.892 153 T HN 0.440 nan 8.240 nan 0.000 0.514 154 F N 2.035 121.860 119.950 -0.208 0.000 2.726 154 F HA 0.809 5.364 4.527 0.046 0.000 0.324 154 F C -1.627 174.127 175.800 -0.076 0.000 1.140 154 F CA -2.342 55.557 58.000 -0.167 0.000 0.964 154 F CB 0.850 39.661 39.000 -0.315 0.000 1.399 154 F HN 0.274 nan 8.300 nan 0.000 0.491 155 I N 3.122 123.522 120.570 -0.283 0.000 2.389 155 I HA 0.390 4.588 4.170 0.047 0.000 0.288 155 I C -2.507 173.474 176.117 -0.227 0.000 0.999 155 I CA -2.051 59.043 61.300 -0.342 0.000 1.129 155 I CB 2.264 40.206 38.000 -0.097 0.000 1.288 155 I HN 0.364 nan 8.210 nan 0.000 0.444 156 P HA 0.306 nan 4.420 nan 0.000 0.285 156 P C -1.086 176.271 177.300 0.094 0.000 1.259 156 P CA -0.412 62.729 63.100 0.069 0.000 0.794 156 P CB 1.463 33.204 31.700 0.069 0.000 0.940 157 S N 1.123 116.916 115.700 0.156 0.000 2.614 157 S HA 0.139 4.638 4.470 0.047 0.000 0.275 157 S C 0.010 174.641 174.600 0.052 0.000 1.161 157 S CA -0.702 57.544 58.200 0.076 0.000 0.969 157 S CB 1.015 64.249 63.200 0.056 0.000 1.059 157 S HN 0.568 nan 8.310 nan 0.000 0.482 158 D N 2.024 122.440 120.400 0.027 0.000 2.801 158 D HA -0.062 4.606 4.640 0.047 0.000 0.249 158 D C 0.308 176.595 176.300 -0.022 0.000 1.273 158 D CA 0.257 54.256 54.000 -0.001 0.000 0.953 158 D CB -0.120 40.680 40.800 -0.001 0.000 1.134 158 D HN 0.699 nan 8.370 nan 0.000 0.449 159 D N -0.417 119.964 120.400 -0.030 0.000 3.018 159 D HA -0.102 4.566 4.640 0.047 0.000 0.198 159 D C 0.396 176.649 176.300 -0.078 0.000 1.474 159 D CA -0.078 53.895 54.000 -0.044 0.000 1.429 159 D CB -0.716 40.067 40.800 -0.028 0.000 1.289 159 D HN 0.175 nan 8.370 nan 0.000 0.310 160 D N 1.854 122.194 120.400 -0.101 0.000 2.363 160 D HA 0.357 5.025 4.640 0.047 0.000 0.240 160 D C 1.006 177.117 176.300 -0.315 0.000 1.236 160 D CA -0.309 53.578 54.000 -0.187 0.000 0.927 160 D CB 0.945 41.625 40.800 -0.200 0.000 1.150 160 D HN 0.575 nan 8.370 nan 0.000 0.458 161 I N -4.836 115.476 120.570 -0.430 0.000 3.354 161 I HA 0.661 4.859 4.170 0.047 0.000 0.316 161 I C -1.451 174.289 176.117 -0.628 0.000 1.182 161 I CA -1.279 59.750 61.300 -0.452 0.000 0.942 161 I CB 1.775 39.734 38.000 -0.069 0.000 1.299 161 I HN 0.335 nan 8.210 nan 0.000 0.473 162 Y N -0.954 119.351 120.300 0.008 0.000 2.638 162 Y HA 0.702 5.280 4.550 0.048 0.000 0.339 162 Y C -1.093 174.851 175.900 0.072 0.000 1.084 162 Y CA -0.829 57.294 58.100 0.039 0.000 1.068 162 Y CB 1.657 40.102 38.460 -0.025 0.000 1.294 162 Y HN 0.430 nan 8.280 nan 0.000 0.480 163 D N 0.471 121.096 120.400 0.375 0.000 2.591 163 D HA 0.109 4.777 4.640 0.047 0.000 0.222 163 D C -1.607 174.907 176.300 0.357 0.000 1.360 163 D CA -0.287 53.912 54.000 0.332 0.000 0.967 163 D CB 1.905 42.884 40.800 0.299 0.000 1.456 163 D HN 0.613 nan 8.370 nan 0.000 0.588 164 c N 3.868 122.675 118.600 0.344 0.000 2.566 164 c HA 0.289 4.887 4.570 0.047 0.000 0.393 164 c C 0.472 174.563 174.090 0.002 0.000 1.309 164 c CA -0.195 56.204 56.329 0.117 0.000 1.801 164 c CB -0.751 41.706 42.510 -0.088 0.000 2.493 164 c HN 0.421 nan 8.230 nan 0.000 0.575 165 K N 5.104 125.469 120.400 -0.057 0.000 2.263 165 K HA 0.602 4.950 4.320 0.047 0.000 0.272 165 K C -1.128 175.403 176.600 -0.115 0.000 1.033 165 K CA -0.380 55.878 56.287 -0.049 0.000 0.884 165 K CB 0.824 33.319 32.500 -0.008 0.000 1.107 165 K HN 0.619 nan 8.250 nan 0.000 0.460 166 V N 4.614 124.475 119.914 -0.087 0.000 2.495 166 V HA 0.324 4.472 4.120 0.047 0.000 0.298 166 V C -0.835 175.225 176.094 -0.057 0.000 1.031 166 V CA -0.724 61.516 62.300 -0.100 0.000 0.871 166 V CB 1.729 33.489 31.823 -0.104 0.000 0.988 166 V HN 0.817 nan 8.190 nan 0.000 0.432 167 E N 3.356 123.515 120.200 -0.068 0.000 2.234 167 E HA 0.678 5.056 4.350 0.047 0.000 0.266 167 E C -1.359 175.199 176.600 -0.071 0.000 0.877 167 E CA -0.797 55.571 56.400 -0.053 0.000 0.758 167 E CB 2.723 32.379 29.700 -0.073 0.000 1.170 167 E HN 0.801 nan 8.360 nan 0.000 0.415 168 H N 1.039 120.019 119.070 -0.150 0.000 3.038 168 H HA 0.163 4.748 4.556 0.047 0.000 0.362 168 H C -0.423 174.855 175.328 -0.083 0.000 1.167 168 H CA -0.723 55.184 56.048 -0.234 0.000 1.197 168 H CB 0.813 30.481 29.762 -0.156 0.000 1.840 168 H HN 0.578 nan 8.280 nan 0.000 0.540 169 W N 2.607 123.748 121.300 -0.265 0.000 2.560 169 W HA -0.005 4.684 4.660 0.048 0.000 0.252 169 W C 1.460 178.029 176.519 0.083 0.000 1.242 169 W CA 1.256 58.546 57.345 -0.091 0.000 1.242 169 W CB -0.923 28.439 29.460 -0.163 0.000 1.136 169 W HN 0.779 nan 8.180 nan 0.000 0.625 170 G N 0.192 109.274 108.800 0.471 0.000 2.939 170 G HA2 0.227 4.215 3.960 0.047 0.000 0.210 170 G HA3 0.227 4.215 3.960 0.047 0.000 0.210 170 G C 0.058 175.068 174.900 0.183 0.000 1.160 170 G CA -0.040 45.259 45.100 0.333 0.000 0.770 170 G HN 0.028 nan 8.290 nan 0.000 0.543 171 L N -0.996 120.326 121.223 0.165 0.000 2.333 171 L HA 0.545 4.913 4.340 0.047 0.000 0.280 171 L C 1.241 178.164 176.870 0.088 0.000 1.004 171 L CA -1.448 53.451 54.840 0.098 0.000 0.820 171 L CB 1.551 43.653 42.059 0.070 0.000 1.247 171 L HN 0.068 nan 8.230 nan 0.000 0.416 172 E N 2.252 122.493 120.200 0.068 0.000 2.114 172 E HA -0.231 4.147 4.350 0.047 0.000 0.199 172 E C -0.359 176.272 176.600 0.052 0.000 1.008 172 E CA 1.963 58.397 56.400 0.056 0.000 0.810 172 E CB -0.493 29.232 29.700 0.042 0.000 0.739 172 E HN 0.921 nan 8.360 nan 0.000 0.456 173 E N -0.255 119.972 120.200 0.046 0.000 2.372 173 E HA 0.487 4.865 4.350 0.047 0.000 0.279 173 E C -3.009 173.611 176.600 0.032 0.000 0.946 173 E CA -2.702 53.721 56.400 0.038 0.000 0.769 173 E CB 1.290 31.009 29.700 0.031 0.000 1.230 173 E HN -0.306 nan 8.360 nan 0.000 0.442 174 P HA -0.147 nan 4.420 nan 0.000 0.262 174 P C -0.704 176.606 177.300 0.017 0.000 1.151 174 P CA 0.176 63.285 63.100 0.015 0.000 0.757 174 P CB 0.330 32.038 31.700 0.012 0.000 0.754 175 V N 5.386 125.305 119.914 0.009 0.000 2.509 175 V HA 0.202 4.350 4.120 0.047 0.000 0.284 175 V C 0.287 176.393 176.094 0.020 0.000 1.047 175 V CA -0.203 62.105 62.300 0.014 0.000 0.952 175 V CB 1.262 33.086 31.823 0.002 0.000 0.988 175 V HN 0.314 nan 8.190 nan 0.000 0.469 176 L N 5.756 127.005 121.223 0.043 0.000 2.316 176 L HA 0.539 4.907 4.340 0.047 0.000 0.280 176 L C -0.267 176.665 176.870 0.104 0.000 1.006 176 L CA -0.451 54.434 54.840 0.074 0.000 0.836 176 L CB 1.385 43.493 42.059 0.081 0.000 1.221 176 L HN 0.500 nan 8.230 nan 0.000 0.418 177 K N 3.806 124.278 120.400 0.121 0.000 2.281 177 K HA 0.294 4.643 4.320 0.047 0.000 0.272 177 K C -0.789 175.951 176.600 0.233 0.000 1.048 177 K CA -0.253 56.127 56.287 0.155 0.000 0.898 177 K CB 0.161 32.732 32.500 0.119 0.000 1.128 177 K HN 0.543 nan 8.250 nan 0.000 0.460 178 H N 3.744 122.906 119.070 0.153 0.000 2.502 178 H HA 0.284 4.868 4.556 0.047 0.000 0.327 178 H C -1.396 174.072 175.328 0.233 0.000 1.099 178 H CA -0.381 55.770 56.048 0.172 0.000 1.323 178 H CB 0.684 30.501 29.762 0.092 0.000 1.450 178 H HN 0.735 nan 8.280 nan 0.000 0.502 179 W N 5.482 126.441 121.300 -0.567 0.000 3.022 179 W HA 0.387 5.076 4.660 0.048 0.000 0.335 179 W C -1.785 174.479 176.519 -0.425 0.000 1.133 179 W CA -0.565 56.585 57.345 -0.325 0.000 1.219 179 W CB 1.246 30.635 29.460 -0.119 0.000 1.409 179 W HN 0.674 nan 8.180 nan 0.000 0.507 180 E N 6.361 125.547 120.200 -1.689 0.000 2.380 180 E HA 0.224 4.602 4.350 0.047 0.000 0.281 180 E C -2.143 173.544 176.600 -1.522 0.000 0.999 180 E CA -1.543 53.958 56.400 -1.499 0.000 0.800 180 E CB 2.752 32.120 29.700 -0.553 0.000 1.228 180 E HN 0.233 nan 8.360 nan 0.000 0.436 181 P HA -0.055 nan 4.420 nan 0.000 0.222 181 P C -0.152 177.012 177.300 -0.226 0.000 1.147 181 P CA 0.960 63.828 63.100 -0.387 0.000 0.790 181 P CB 0.544 32.205 31.700 -0.066 0.000 0.780 182 E N 0.000 120.057 120.200 -0.238 0.000 2.725 182 E HA 0.000 4.378 4.350 0.047 0.000 0.291 182 E CA 0.000 56.322 56.400 -0.129 0.000 0.976 182 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440