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 2zf4_1_B DATA FIRST_RESID 6 DATA SEQUENCE PPLLPARWSS AYVSYWSPML PDDQLTSGYC WFDYERDICR IDGLFNPWSE DATA SEQUENCE RDTGYRLWMS EVGNAASGRT WKQKVAYGRE RTXXXEQLCE RPLDDETGPF DATA SEQUENCE AELFLPRDVL RRLGARHIGR RVVLGREADG WRYQRPGKGP STLYLDAASG DATA SEQUENCE TPLRMVTGDE ASRASLRDFP NVSEAEIPDA VFA 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.000 177.300 -0.499 0.000 1.155 6 P CA 0.000 62.756 63.100 -0.574 0.000 0.800 6 P CB 0.000 31.469 31.700 -0.386 0.000 0.726 7 P HA 0.393 nan 4.420 nan 0.000 0.281 7 P C -0.434 176.638 177.300 -0.381 0.000 1.264 7 P CA -0.481 62.385 63.100 -0.391 0.000 0.824 7 P CB 1.449 32.952 31.700 -0.328 0.000 1.092 8 L N 0.411 121.474 121.223 -0.267 0.000 2.468 8 L HA 0.278 4.611 4.340 -0.012 0.000 0.254 8 L C 0.843 177.566 176.870 -0.245 0.000 1.171 8 L CA -0.981 53.704 54.840 -0.258 0.000 0.809 8 L CB -0.022 41.919 42.059 -0.196 0.000 1.155 8 L HN 0.216 nan 8.230 nan 0.000 0.473 9 L N 0.966 122.037 121.223 -0.254 0.000 2.454 9 L HA 0.419 4.752 4.340 -0.012 0.000 0.256 9 L C -2.121 174.720 176.870 -0.048 0.000 1.136 9 L CA -1.407 53.317 54.840 -0.195 0.000 0.804 9 L CB -0.023 41.929 42.059 -0.178 0.000 1.181 9 L HN 0.325 nan 8.230 nan 0.000 0.469 10 P HA 0.133 nan 4.420 nan 0.000 0.275 10 P C -0.216 177.318 177.300 0.390 0.000 1.228 10 P CA -0.279 62.914 63.100 0.155 0.000 0.786 10 P CB 0.651 32.425 31.700 0.123 0.000 0.927 11 A N 3.742 126.735 122.820 0.289 0.000 1.986 11 A HA -0.178 4.135 4.320 -0.012 0.000 0.220 11 A C 0.886 178.704 177.584 0.388 0.000 1.171 11 A CA 1.473 53.712 52.037 0.337 0.000 0.640 11 A CB -0.667 18.448 19.000 0.191 0.000 0.811 11 A HN 0.711 nan 8.150 nan 0.000 0.451 12 R N -1.719 118.982 120.500 0.335 0.000 2.604 12 R HA 0.545 4.878 4.340 -0.012 0.000 0.270 12 R C -1.259 175.263 176.300 0.370 0.000 1.052 12 R CA -0.774 55.473 56.100 0.246 0.000 0.902 12 R CB 0.876 31.283 30.300 0.178 0.000 1.233 12 R HN 0.651 nan 8.270 nan 0.000 0.455 13 W N 0.471 121.838 121.300 0.112 0.000 3.137 13 W HA 0.646 5.300 4.660 -0.011 0.000 0.324 13 W C -1.761 174.837 176.519 0.132 0.000 1.253 13 W CA -1.041 56.363 57.345 0.099 0.000 1.183 13 W CB 1.282 30.763 29.460 0.035 0.000 1.424 13 W HN 0.883 nan 8.180 nan 0.000 0.566 14 S N 1.014 116.829 115.700 0.191 0.000 2.537 14 S HA 0.754 5.217 4.470 -0.012 0.000 0.270 14 S C -1.475 173.052 174.600 -0.120 0.000 1.142 14 S CA -0.583 57.557 58.200 -0.100 0.000 0.870 14 S CB 2.109 65.298 63.200 -0.019 0.000 1.112 14 S HN 0.903 nan 8.310 nan 0.000 0.466 15 S N 0.521 115.893 115.700 -0.547 0.000 2.547 15 S HA 0.742 5.204 4.470 -0.012 0.000 0.270 15 S C -0.356 173.649 174.600 -0.992 0.000 1.150 15 S CA -0.211 57.720 58.200 -0.448 0.000 0.850 15 S CB 1.240 64.519 63.200 0.132 0.000 1.118 15 S HN 1.799 nan 8.310 nan 0.000 0.461 16 A N 2.082 124.515 122.820 -0.644 0.000 2.448 16 A HA 0.598 4.910 4.320 -0.012 0.000 0.239 16 A C -0.613 176.973 177.584 0.003 0.000 1.080 16 A CA 0.263 52.103 52.037 -0.328 0.000 0.779 16 A CB -0.264 18.699 19.000 -0.063 0.000 1.026 16 A HN 1.394 nan 8.150 nan 0.000 0.499 17 Y N -1.520 118.773 120.300 -0.013 0.000 2.553 17 Y HA 0.701 5.243 4.550 -0.014 0.000 0.347 17 Y C -1.066 174.817 175.900 -0.029 0.000 1.019 17 Y CA -1.592 56.523 58.100 0.024 0.000 1.032 17 Y CB 1.111 39.647 38.460 0.127 0.000 1.284 17 Y HN 0.392 nan 8.280 nan 0.000 0.466 18 V N 2.558 122.511 119.914 0.066 0.000 2.531 18 V HA 0.584 4.697 4.120 -0.012 0.000 0.301 18 V C -0.727 175.479 176.094 0.188 0.000 1.034 18 V CA -0.560 61.776 62.300 0.061 0.000 0.865 18 V CB 1.478 33.322 31.823 0.036 0.000 0.995 18 V HN 0.874 nan 8.190 nan 0.000 0.424 19 S N 4.483 120.314 115.700 0.219 0.000 2.502 19 S HA 0.898 5.360 4.470 -0.012 0.000 0.304 19 S C -1.086 173.595 174.600 0.136 0.000 1.097 19 S CA -0.392 57.860 58.200 0.087 0.000 1.045 19 S CB 0.918 64.183 63.200 0.108 0.000 1.019 19 S HN 0.788 nan 8.310 nan 0.000 0.481 20 Y N 1.472 121.622 120.300 -0.250 0.000 3.008 20 Y HA 0.867 5.409 4.550 -0.013 0.000 0.306 20 Y C -2.037 173.580 175.900 -0.471 0.000 1.643 20 Y CA -1.797 56.199 58.100 -0.172 0.000 1.087 20 Y CB 0.395 38.840 38.460 -0.024 0.000 1.760 20 Y HN 0.561 nan 8.280 nan 0.000 0.438 21 W N 0.051 121.430 121.300 0.132 0.000 3.033 21 W HA 0.705 5.357 4.660 -0.014 0.000 0.336 21 W C -0.839 175.726 176.519 0.077 0.000 1.173 21 W CA -0.865 56.493 57.345 0.022 0.000 1.185 21 W CB 2.339 31.817 29.460 0.030 0.000 1.425 21 W HN 0.539 nan 8.180 nan 0.000 0.536 22 S N 3.606 119.453 115.700 0.245 0.000 2.707 22 S HA 0.570 5.032 4.470 -0.012 0.000 0.303 22 S C -2.532 172.160 174.600 0.153 0.000 1.132 22 S CA -1.635 56.665 58.200 0.167 0.000 1.046 22 S CB 0.829 64.080 63.200 0.085 0.000 1.004 22 S HN 0.169 nan 8.310 nan 0.000 0.483 23 P HA 0.277 nan 4.420 nan 0.000 0.276 23 P C -0.584 176.810 177.300 0.157 0.000 1.261 23 P CA -0.724 62.447 63.100 0.119 0.000 0.800 23 P CB 0.496 32.239 31.700 0.071 0.000 1.066 24 M N 1.282 120.968 119.600 0.143 0.000 2.156 24 M HA 0.244 4.717 4.480 -0.012 0.000 0.345 24 M C 0.159 176.500 176.300 0.068 0.000 1.398 24 M CA -0.052 55.334 55.300 0.143 0.000 1.148 24 M CB -0.902 31.776 32.600 0.131 0.000 1.663 24 M HN 0.258 nan 8.290 nan 0.000 0.464 25 L N 5.593 126.834 121.223 0.030 0.000 2.421 25 L HA 0.263 4.596 4.340 -0.012 0.000 0.263 25 L C -1.088 175.773 176.870 -0.015 0.000 1.122 25 L CA -1.711 53.122 54.840 -0.012 0.000 0.804 25 L CB 0.121 42.147 42.059 -0.055 0.000 1.150 25 L HN 0.417 nan 8.230 nan 0.000 0.457 26 P HA -0.193 nan 4.420 nan 0.000 0.217 26 P C 0.439 177.731 177.300 -0.013 0.000 1.151 26 P CA 1.432 64.526 63.100 -0.010 0.000 0.849 26 P CB 0.157 31.849 31.700 -0.014 0.000 0.787 27 D N -1.468 118.910 120.400 -0.037 0.000 2.340 27 D HA 0.027 4.659 4.640 -0.012 0.000 0.217 27 D C -0.110 176.155 176.300 -0.058 0.000 1.081 27 D CA 0.205 54.180 54.000 -0.041 0.000 0.842 27 D CB 0.039 40.804 40.800 -0.059 0.000 0.934 27 D HN 0.195 nan 8.370 nan 0.000 0.511 28 D N 1.354 121.717 120.400 -0.060 0.000 2.382 28 D HA 0.145 4.777 4.640 -0.012 0.000 0.245 28 D C 0.202 176.551 176.300 0.083 0.000 1.120 28 D CA 0.278 54.243 54.000 -0.057 0.000 0.890 28 D CB 1.235 42.024 40.800 -0.019 0.000 1.201 28 D HN -0.119 nan 8.370 nan 0.000 0.433 29 Q N 0.823 120.725 119.800 0.171 0.000 2.274 29 Q HA 0.496 4.829 4.340 -0.012 0.000 0.260 29 Q C -1.216 174.942 176.000 0.264 0.000 0.974 29 Q CA -0.831 55.088 55.803 0.193 0.000 0.876 29 Q CB 1.762 30.612 28.738 0.186 0.000 1.297 29 Q HN 0.317 nan 8.270 nan 0.000 0.446 30 L N 2.968 124.296 121.223 0.175 0.000 2.264 30 L HA 0.687 5.019 4.340 -0.012 0.000 0.289 30 L C -0.683 176.252 176.870 0.109 0.000 1.044 30 L CA 0.273 55.203 54.840 0.150 0.000 0.807 30 L CB 0.973 43.065 42.059 0.055 0.000 1.192 30 L HN 0.792 nan 8.230 nan 0.000 0.425 31 T N 1.076 115.702 114.554 0.120 0.000 2.907 31 T HA 0.925 5.267 4.350 -0.012 0.000 0.290 31 T C -0.315 174.381 174.700 -0.006 0.000 1.066 31 T CA -0.245 61.900 62.100 0.075 0.000 1.012 31 T CB 1.594 70.534 68.868 0.120 0.000 1.184 31 T HN 0.748 nan 8.240 nan 0.000 0.522 32 S N -1.102 114.535 115.700 -0.105 0.000 2.627 32 S HA 1.002 5.465 4.470 -0.012 0.000 0.283 32 S C -0.092 174.202 174.600 -0.509 0.000 1.127 32 S CA -0.387 57.605 58.200 -0.345 0.000 0.863 32 S CB 1.587 64.664 63.200 -0.204 0.000 1.121 32 S HN 1.708 nan 8.310 nan 0.000 0.479 33 G N -0.468 107.776 108.800 -0.926 0.000 2.494 33 G HA2 0.532 4.485 3.960 -0.012 0.000 0.308 33 G HA3 0.532 4.485 3.960 -0.012 0.000 0.308 33 G C -2.502 172.200 174.900 -0.329 0.000 1.263 33 G CA -0.603 44.183 45.100 -0.522 0.000 0.840 33 G HN 0.806 nan 8.290 nan 0.000 0.479 34 Y N -0.670 119.592 120.300 -0.063 0.000 2.553 34 Y HA 0.586 5.129 4.550 -0.011 0.000 0.347 34 Y C 0.136 175.969 175.900 -0.112 0.000 1.019 34 Y CA -0.616 57.391 58.100 -0.155 0.000 1.032 34 Y CB 2.219 40.450 38.460 -0.383 0.000 1.284 34 Y HN 1.090 nan 8.280 nan 0.000 0.466 35 C N 1.778 120.819 119.300 -0.432 0.000 3.090 35 C HA 0.723 5.176 4.460 -0.012 0.000 0.305 35 C C -1.910 172.799 174.990 -0.469 0.000 1.292 35 C CA -0.980 57.906 59.018 -0.219 0.000 1.482 35 C CB 1.570 29.279 27.740 -0.052 0.000 1.897 35 C HN 0.870 nan 8.230 nan 0.000 0.469 36 W N 1.333 122.469 121.300 -0.274 0.000 2.900 36 W HA 0.565 5.219 4.660 -0.010 0.000 0.336 36 W C -1.876 174.311 176.519 -0.554 0.000 1.064 36 W CA -0.674 56.519 57.345 -0.254 0.000 1.237 36 W CB 2.041 31.439 29.460 -0.103 0.000 1.391 36 W HN 0.627 nan 8.180 nan 0.000 0.468 37 F N 2.303 121.999 119.950 -0.423 0.000 2.445 37 F HA 0.160 4.679 4.527 -0.012 0.000 0.348 37 F C 0.213 175.690 175.800 -0.538 0.000 1.125 37 F CA -0.517 57.100 58.000 -0.638 0.000 0.983 37 F CB 1.223 39.480 39.000 -1.237 0.000 1.198 37 F HN 0.029 nan 8.300 nan 0.000 0.436 38 D N 3.148 123.412 120.400 -0.227 0.000 2.473 38 D HA 0.138 4.771 4.640 -0.012 0.000 0.226 38 D C 0.270 176.466 176.300 -0.174 0.000 1.089 38 D CA -0.256 53.659 54.000 -0.142 0.000 0.883 38 D CB 0.516 41.296 40.800 -0.034 0.000 1.029 38 D HN 0.388 nan 8.370 nan 0.000 0.517 39 Y N 1.672 122.030 120.300 0.096 0.000 2.509 39 Y HA -0.023 4.519 4.550 -0.013 0.000 0.293 39 Y C 2.125 178.044 175.900 0.032 0.000 1.133 39 Y CA 0.416 58.559 58.100 0.072 0.000 1.283 39 Y CB 0.010 38.528 38.460 0.097 0.000 1.001 39 Y HN 0.402 nan 8.280 nan 0.000 0.555 40 E N 0.731 121.020 120.200 0.150 0.000 2.072 40 E HA -0.105 4.237 4.350 -0.012 0.000 0.190 40 E C 1.828 178.448 176.600 0.033 0.000 0.982 40 E CA 1.221 57.673 56.400 0.087 0.000 0.803 40 E CB 0.027 29.772 29.700 0.076 0.000 0.755 40 E HN 0.297 nan 8.360 nan 0.000 0.453 41 R N -0.085 120.404 120.500 -0.019 0.000 2.276 41 R HA 0.041 4.373 4.340 -0.012 0.000 0.196 41 R C -0.064 176.182 176.300 -0.091 0.000 0.961 41 R CA 0.714 56.767 56.100 -0.078 0.000 1.024 41 R CB 0.167 30.374 30.300 -0.154 0.000 0.940 41 R HN 0.069 nan 8.270 nan 0.000 0.480 42 D N 0.593 120.966 120.400 -0.044 0.000 2.737 42 D HA -0.172 4.460 4.640 -0.012 0.000 0.243 42 D C -1.071 175.192 176.300 -0.062 0.000 1.109 42 D CA 0.671 54.682 54.000 0.017 0.000 0.702 42 D CB -1.052 39.770 40.800 0.035 0.000 1.068 42 D HN 0.298 nan 8.370 nan 0.000 0.432 43 I N 0.149 120.597 120.570 -0.202 0.000 2.841 43 I HA 0.568 4.731 4.170 -0.012 0.000 0.298 43 I C -0.685 175.134 176.117 -0.498 0.000 1.304 43 I CA -0.479 60.580 61.300 -0.401 0.000 1.019 43 I CB 1.541 39.112 38.000 -0.715 0.000 1.282 43 I HN 0.445 nan 8.210 nan 0.000 0.432 44 C N 4.818 123.909 119.300 -0.348 0.000 3.171 44 C HA 0.882 5.335 4.460 -0.012 0.000 0.308 44 C C -0.917 174.077 174.990 0.007 0.000 1.334 44 C CA -0.830 58.009 59.018 -0.299 0.000 1.473 44 C CB 1.938 29.337 27.740 -0.569 0.000 1.866 44 C HN 1.012 nan 8.230 nan 0.000 0.465 45 R N 1.130 121.704 120.500 0.123 0.000 2.604 45 R HA 0.837 5.169 4.340 -0.012 0.000 0.281 45 R C -2.090 174.373 176.300 0.271 0.000 1.020 45 R CA -0.595 55.651 56.100 0.242 0.000 0.899 45 R CB 1.454 31.893 30.300 0.232 0.000 1.205 45 R HN 0.921 nan 8.270 nan 0.000 0.450 46 I N 3.015 123.717 120.570 0.220 0.000 2.534 46 I HA 0.301 4.463 4.170 -0.012 0.000 0.288 46 I C -1.327 174.916 176.117 0.210 0.000 1.077 46 I CA -0.797 60.620 61.300 0.194 0.000 1.051 46 I CB 2.406 40.400 38.000 -0.010 0.000 1.234 46 I HN 0.488 nan 8.210 nan 0.000 0.425 47 D N 4.842 125.445 120.400 0.339 0.000 2.492 47 D HA 0.774 5.407 4.640 -0.012 0.000 0.248 47 D C -0.061 176.405 176.300 0.277 0.000 1.101 47 D CA 0.019 54.174 54.000 0.259 0.000 0.840 47 D CB 2.172 43.276 40.800 0.508 0.000 1.209 47 D HN 0.811 nan 8.370 nan 0.000 0.524 48 G N 0.602 109.418 108.800 0.027 0.000 2.322 48 G HA2 0.292 4.245 3.960 -0.012 0.000 0.295 48 G HA3 0.292 4.245 3.960 -0.012 0.000 0.295 48 G C -1.681 173.233 174.900 0.023 0.000 1.369 48 G CA -0.938 44.266 45.100 0.174 0.000 0.821 48 G HN 0.258 nan 8.290 nan 0.000 0.536 49 L N 0.862 122.224 121.223 0.232 0.000 2.462 49 L HA 0.367 4.699 4.340 -0.012 0.000 0.272 49 L C 0.454 177.431 176.870 0.177 0.000 1.166 49 L CA -0.450 54.521 54.840 0.219 0.000 0.880 49 L CB -0.009 42.176 42.059 0.211 0.000 1.142 49 L HN 0.446 nan 8.230 nan 0.000 0.473 50 F N 4.975 124.923 119.950 -0.002 0.000 2.578 50 F HA 0.131 4.652 4.527 -0.010 0.000 0.376 50 F C 0.658 176.576 175.800 0.197 0.000 1.085 50 F CA 0.400 58.425 58.000 0.041 0.000 1.260 50 F CB 0.198 39.160 39.000 -0.063 0.000 1.095 50 F HN 0.529 nan 8.300 nan 0.000 0.573 51 N N 7.158 125.630 118.700 -0.380 0.000 2.461 51 N HA 0.423 5.156 4.740 -0.012 0.000 0.284 51 N C -2.992 172.400 175.510 -0.197 0.000 1.049 51 N CA -1.878 51.139 53.050 -0.056 0.000 0.889 51 N CB 1.824 40.360 38.487 0.082 0.000 1.365 51 N HN 0.237 nan 8.380 nan 0.000 0.499 52 P HA 0.373 nan 4.420 nan 0.000 0.284 52 P C -1.002 176.600 177.300 0.504 0.000 1.258 52 P CA -0.524 62.773 63.100 0.328 0.000 0.824 52 P CB 1.294 33.112 31.700 0.196 0.000 1.038 53 W N 1.755 123.169 121.300 0.191 0.000 3.326 53 W HA 0.226 4.878 4.660 -0.014 0.000 0.333 53 W C -1.365 175.178 176.519 0.039 0.000 1.108 53 W CA -0.574 56.874 57.345 0.172 0.000 1.245 53 W CB 2.410 32.014 29.460 0.241 0.000 1.331 53 W HN 0.292 nan 8.180 nan 0.000 0.464 54 S N 3.257 118.685 115.700 -0.453 0.000 2.422 54 S HA 0.030 4.493 4.470 -0.012 0.000 0.283 54 S C 0.927 175.364 174.600 -0.272 0.000 1.163 54 S CA 0.200 58.216 58.200 -0.306 0.000 1.054 54 S CB 0.985 63.992 63.200 -0.321 0.000 0.967 54 S HN 0.666 nan 8.310 nan 0.000 0.499 55 E N 4.650 124.837 120.200 -0.022 0.000 2.208 55 E HA -0.075 4.268 4.350 -0.012 0.000 0.193 55 E C 1.826 178.426 176.600 -0.001 0.000 0.988 55 E CA 0.517 56.949 56.400 0.053 0.000 0.828 55 E CB 0.098 29.877 29.700 0.132 0.000 0.763 55 E HN 0.617 nan 8.360 nan 0.000 0.478 56 R N 0.775 121.254 120.500 -0.035 0.000 2.091 56 R HA -0.139 4.194 4.340 -0.012 0.000 0.238 56 R C 1.394 177.655 176.300 -0.064 0.000 1.136 56 R CA 1.596 57.671 56.100 -0.041 0.000 0.959 56 R CB -0.276 29.992 30.300 -0.054 0.000 0.856 56 R HN 0.345 nan 8.270 nan 0.000 0.437 57 D N -1.009 119.313 120.400 -0.130 0.000 2.338 57 D HA -0.027 4.606 4.640 -0.012 0.000 0.208 57 D C 1.734 177.954 176.300 -0.134 0.000 0.997 57 D CA 1.349 55.266 54.000 -0.139 0.000 0.880 57 D CB 0.198 40.885 40.800 -0.189 0.000 0.980 57 D HN 0.341 nan 8.370 nan 0.000 0.509 58 T N -3.245 111.195 114.554 -0.189 0.000 3.015 58 T HA 0.337 4.680 4.350 -0.012 0.000 0.250 58 T C 1.756 176.513 174.700 0.096 0.000 1.057 58 T CA 0.886 62.908 62.100 -0.130 0.000 1.066 58 T CB 0.841 69.452 68.868 -0.428 0.000 0.959 58 T HN 0.166 nan 8.240 nan 0.000 0.488 59 G N 1.170 110.024 108.800 0.090 0.000 2.175 59 G HA2 -0.157 3.796 3.960 -0.012 0.000 0.244 59 G HA3 -0.157 3.796 3.960 -0.012 0.000 0.244 59 G C -0.036 175.069 174.900 0.340 0.000 0.982 59 G CA 0.305 45.529 45.100 0.207 0.000 0.641 59 G HN 1.090 nan 8.290 nan 0.000 0.527 60 Y N -1.603 118.844 120.300 0.245 0.000 2.655 60 Y HA 0.856 5.399 4.550 -0.012 0.000 0.336 60 Y C -0.308 175.844 175.900 0.421 0.000 1.154 60 Y CA -2.010 56.258 58.100 0.281 0.000 1.055 60 Y CB 0.788 39.378 38.460 0.217 0.000 1.295 60 Y HN 0.077 nan 8.280 nan 0.000 0.465 61 R N 1.915 122.697 120.500 0.469 0.000 2.407 61 R HA 0.518 4.850 4.340 -0.012 0.000 0.303 61 R C -1.526 174.942 176.300 0.280 0.000 0.981 61 R CA -1.010 55.302 56.100 0.354 0.000 0.905 61 R CB 2.278 32.763 30.300 0.308 0.000 1.099 61 R HN 0.832 nan 8.270 nan 0.000 0.459 62 L N 2.856 123.967 121.223 -0.186 0.000 2.295 62 L HA 0.397 4.730 4.340 -0.012 0.000 0.285 62 L C -1.017 175.899 176.870 0.077 0.000 1.035 62 L CA -0.472 54.245 54.840 -0.205 0.000 0.806 62 L CB 1.044 42.488 42.059 -1.026 0.000 1.214 62 L HN 0.641 nan 8.230 nan 0.000 0.426 63 W N 7.350 128.704 121.300 0.089 0.000 2.417 63 W HA 0.635 5.287 4.660 -0.013 0.000 0.317 63 W C -0.934 175.606 176.519 0.035 0.000 1.121 63 W CA -0.773 56.639 57.345 0.112 0.000 1.208 63 W CB 1.205 30.795 29.460 0.217 0.000 1.253 63 W HN 0.597 nan 8.180 nan 0.000 0.533 64 M N 5.537 124.513 119.600 -1.040 0.000 2.501 64 M HA 0.377 4.849 4.480 -0.012 0.000 0.293 64 M C -1.223 174.256 176.300 -1.367 0.000 1.192 64 M CA -0.490 54.198 55.300 -1.021 0.000 0.886 64 M CB 2.207 34.532 32.600 -0.457 0.000 1.710 64 M HN 0.343 nan 8.290 nan 0.000 0.457 65 S N 2.894 117.995 115.700 -0.998 0.000 2.596 65 S HA 0.427 4.890 4.470 -0.012 0.000 0.318 65 S C -1.350 173.120 174.600 -0.217 0.000 1.097 65 S CA -0.553 57.394 58.200 -0.421 0.000 1.080 65 S CB 0.950 64.103 63.200 -0.079 0.000 0.991 65 S HN 0.793 nan 8.310 nan 0.000 0.471 66 E N 4.072 124.234 120.200 -0.063 0.000 2.158 66 E HA 0.553 4.895 4.350 -0.012 0.000 0.271 66 E C -1.436 175.236 176.600 0.119 0.000 0.911 66 E CA -0.787 55.608 56.400 -0.008 0.000 0.767 66 E CB 1.456 31.172 29.700 0.026 0.000 1.120 66 E HN 0.466 nan 8.360 nan 0.000 0.405 67 V N 4.111 124.149 119.914 0.207 0.000 2.311 67 V HA 0.480 4.593 4.120 -0.012 0.000 0.275 67 V C 0.396 176.428 176.094 -0.103 0.000 1.022 67 V CA -0.534 61.850 62.300 0.140 0.000 0.830 67 V CB 1.318 33.275 31.823 0.225 0.000 1.012 67 V HN 0.755 nan 8.190 nan 0.000 0.452 68 G N 2.989 111.588 108.800 -0.335 0.000 2.347 68 G HA2 0.341 4.293 3.960 -0.012 0.000 0.314 68 G HA3 0.341 4.293 3.960 -0.012 0.000 0.314 68 G C -0.321 174.346 174.900 -0.389 0.000 1.126 68 G CA -0.402 44.152 45.100 -0.910 0.000 0.929 68 G HN 0.528 nan 8.290 nan 0.000 0.441 69 N N 2.211 120.783 118.700 -0.214 0.000 2.621 69 N HA 0.340 5.072 4.740 -0.012 0.000 0.237 69 N C 1.064 176.646 175.510 0.121 0.000 0.997 69 N CA -0.266 52.754 53.050 -0.051 0.000 0.918 69 N CB 1.535 39.980 38.487 -0.071 0.000 1.122 69 N HN 0.369 nan 8.380 nan 0.000 0.510 70 A N 2.990 125.921 122.820 0.184 0.000 2.014 70 A HA 0.046 4.358 4.320 -0.012 0.000 0.218 70 A C 2.028 179.653 177.584 0.069 0.000 1.163 70 A CA 1.438 53.575 52.037 0.166 0.000 0.652 70 A CB -0.350 18.720 19.000 0.117 0.000 0.808 70 A HN 0.644 nan 8.150 nan 0.000 0.449 71 A N 0.426 123.267 122.820 0.034 0.000 1.902 71 A HA -0.102 4.211 4.320 -0.012 0.000 0.217 71 A C 2.412 180.004 177.584 0.013 0.000 1.181 71 A CA 2.288 54.332 52.037 0.011 0.000 0.623 71 A CB -0.708 18.285 19.000 -0.011 0.000 0.818 71 A HN 0.983 nan 8.150 nan 0.000 0.443 72 S N -2.507 113.203 115.700 0.018 0.000 2.517 72 S HA 0.393 4.855 4.470 -0.012 0.000 0.214 72 S C 1.393 176.019 174.600 0.043 0.000 0.991 72 S CA 1.051 59.263 58.200 0.020 0.000 0.906 72 S CB -0.118 63.086 63.200 0.006 0.000 0.789 72 S HN 1.940 nan 8.310 nan 0.000 0.513 73 G N 1.493 110.338 108.800 0.075 0.000 2.160 73 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.251 73 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.251 73 G C -0.052 174.929 174.900 0.136 0.000 1.008 73 G CA 0.070 45.234 45.100 0.107 0.000 0.724 73 G HN 0.587 nan 8.290 nan 0.000 0.514 74 R N -0.327 120.243 120.500 0.117 0.000 2.561 74 R HA 0.590 4.923 4.340 -0.012 0.000 0.297 74 R C -0.496 175.820 176.300 0.026 0.000 0.969 74 R CA -0.408 55.746 56.100 0.090 0.000 0.879 74 R CB 1.886 32.222 30.300 0.061 0.000 1.178 74 R HN 0.151 nan 8.270 nan 0.000 0.445 75 T N 1.330 115.881 114.554 -0.005 0.000 2.929 75 T HA 0.491 4.833 4.350 -0.012 0.000 0.284 75 T C -1.505 173.216 174.700 0.035 0.000 1.014 75 T CA -0.420 61.578 62.100 -0.169 0.000 1.051 75 T CB 0.826 69.470 68.868 -0.372 0.000 1.028 75 T HN 0.555 nan 8.240 nan 0.000 0.485 76 W N 3.464 124.670 121.300 -0.156 0.000 2.883 76 W HA 0.657 5.310 4.660 -0.013 0.000 0.335 76 W C -1.527 174.943 176.519 -0.082 0.000 1.083 76 W CA -0.748 56.544 57.345 -0.088 0.000 1.233 76 W CB 1.116 30.534 29.460 -0.069 0.000 1.412 76 W HN 0.550 nan 8.180 nan 0.000 0.490 77 K N 4.358 124.206 120.400 -0.920 0.000 2.397 77 K HA 0.256 4.569 4.320 -0.012 0.000 0.253 77 K C -0.948 174.864 176.600 -1.314 0.000 0.932 77 K CA -0.902 54.845 56.287 -0.899 0.000 0.795 77 K CB 2.349 34.571 32.500 -0.463 0.000 1.159 77 K HN 0.478 nan 8.250 nan 0.000 0.424 78 Q N 2.955 122.059 119.800 -1.160 0.000 2.271 78 Q HA 0.322 4.655 4.340 -0.012 0.000 0.258 78 Q C -1.310 174.498 176.000 -0.320 0.000 0.936 78 Q CA -0.598 54.825 55.803 -0.632 0.000 0.909 78 Q CB 1.104 29.692 28.738 -0.251 0.000 1.253 78 Q HN 0.434 nan 8.270 nan 0.000 0.440 79 K N 2.018 122.333 120.400 -0.142 0.000 2.427 79 K HA 0.577 4.890 4.320 -0.012 0.000 0.252 79 K C -1.500 175.149 176.600 0.083 0.000 0.931 79 K CA -0.694 55.553 56.287 -0.067 0.000 0.793 79 K CB 2.459 34.862 32.500 -0.162 0.000 1.211 79 K HN 0.300 nan 8.250 nan 0.000 0.426 80 V N 1.445 121.495 119.914 0.227 0.000 2.604 80 V HA 0.657 4.769 4.120 -0.012 0.000 0.305 80 V C -0.622 175.456 176.094 -0.026 0.000 1.043 80 V CA -1.030 61.311 62.300 0.068 0.000 0.888 80 V CB 1.754 33.634 31.823 0.095 0.000 0.995 80 V HN 0.916 nan 8.190 nan 0.000 0.429 81 A N 3.689 126.361 122.820 -0.247 0.000 2.290 81 A HA 0.785 5.098 4.320 -0.012 0.000 0.310 81 A C -1.275 176.102 177.584 -0.344 0.000 1.202 81 A CA -0.283 51.609 52.037 -0.241 0.000 0.837 81 A CB 0.294 18.892 19.000 -0.670 0.000 1.139 81 A HN 0.755 nan 8.150 nan 0.000 0.509 82 Y N 1.651 122.041 120.300 0.149 0.000 2.478 82 Y HA 0.495 5.039 4.550 -0.011 0.000 0.329 82 Y C 1.035 177.047 175.900 0.187 0.000 0.967 82 Y CA -0.083 58.096 58.100 0.132 0.000 1.255 82 Y CB 1.708 40.241 38.460 0.122 0.000 1.103 82 Y HN 0.806 nan 8.280 nan 0.000 0.497 83 G N 2.842 111.766 108.800 0.206 0.000 2.434 83 G HA2 0.596 4.549 3.960 -0.012 0.000 0.330 83 G HA3 0.596 4.549 3.960 -0.012 0.000 0.330 83 G C -0.796 174.199 174.900 0.160 0.000 1.155 83 G CA -1.050 44.171 45.100 0.201 0.000 0.917 83 G HN 0.515 nan 8.290 nan 0.000 0.493 84 R N 0.332 120.918 120.500 0.143 0.000 2.265 84 R HA 0.332 4.665 4.340 -0.012 0.000 0.319 84 R C 0.087 176.435 176.300 0.080 0.000 1.006 84 R CA -0.317 55.846 56.100 0.106 0.000 0.880 84 R CB 1.318 31.676 30.300 0.097 0.000 1.077 84 R HN 0.839 nan 8.270 nan 0.000 0.454 85 E N 2.460 122.698 120.200 0.064 0.000 2.316 85 E HA 0.459 4.802 4.350 -0.012 0.000 0.258 85 E C -0.938 175.686 176.600 0.040 0.000 0.952 85 E CA -1.148 55.280 56.400 0.048 0.000 0.818 85 E CB 1.883 31.606 29.700 0.039 0.000 1.260 85 E HN 0.297 nan 8.360 nan 0.000 0.416 86 R N 0.563 121.082 120.500 0.032 0.000 2.534 86 R HA 0.429 4.762 4.340 -0.012 0.000 0.301 86 R C -1.241 175.072 176.300 0.022 0.000 0.961 86 R CA -0.248 55.868 56.100 0.027 0.000 0.871 86 R CB 2.077 32.392 30.300 0.025 0.000 1.170 86 R HN 0.692 nan 8.270 nan 0.000 0.446 92 Q N 1.885 121.710 119.800 0.042 0.000 2.495 92 Q HA 0.571 4.903 4.340 -0.012 0.000 0.287 92 Q C -0.977 175.065 176.000 0.070 0.000 1.078 92 Q CA -1.389 54.443 55.803 0.049 0.000 0.793 92 Q CB 2.123 30.885 28.738 0.041 0.000 1.459 92 Q HN 0.308 nan 8.270 nan 0.000 0.422 93 L N 0.790 122.066 121.223 0.088 0.000 2.312 93 L HA 0.352 4.685 4.340 -0.012 0.000 0.281 93 L C -0.908 176.037 176.870 0.125 0.000 1.070 93 L CA -0.238 54.684 54.840 0.136 0.000 0.805 93 L CB 1.243 43.413 42.059 0.185 0.000 1.174 93 L HN 0.725 nan 8.230 nan 0.000 0.434 94 C N 3.259 122.624 119.300 0.108 0.000 2.264 94 C HA 0.343 4.795 4.460 -0.012 0.000 0.322 94 C C 0.327 175.290 174.990 -0.046 0.000 1.210 94 C CA -1.115 57.924 59.018 0.035 0.000 1.539 94 C CB 0.299 28.049 27.740 0.017 0.000 2.167 94 C HN 0.677 nan 8.230 nan 0.000 0.463 95 E N 3.720 123.855 120.200 -0.107 0.000 2.259 95 E HA 0.365 4.707 4.350 -0.012 0.000 0.281 95 E C -0.309 176.126 176.600 -0.276 0.000 1.037 95 E CA 0.047 56.225 56.400 -0.369 0.000 0.854 95 E CB 0.700 30.217 29.700 -0.305 0.000 1.051 95 E HN 0.812 nan 8.360 nan 0.000 0.409 96 R N 4.500 124.797 120.500 -0.338 0.000 2.564 96 R HA 0.495 4.828 4.340 -0.012 0.000 0.284 96 R C -2.813 173.340 176.300 -0.245 0.000 1.031 96 R CA -1.509 54.449 56.100 -0.236 0.000 0.904 96 R CB 1.940 32.123 30.300 -0.195 0.000 1.199 96 R HN 0.272 nan 8.270 nan 0.000 0.443 97 P HA 0.335 nan 4.420 nan 0.000 0.284 97 P C -0.948 176.280 177.300 -0.119 0.000 1.258 97 P CA -0.611 62.414 63.100 -0.126 0.000 0.824 97 P CB 1.033 32.693 31.700 -0.067 0.000 1.038 98 L N 0.555 121.712 121.223 -0.110 0.000 2.335 98 L HA 0.474 4.807 4.340 -0.012 0.000 0.268 98 L C 0.427 177.252 176.870 -0.075 0.000 1.016 98 L CA -1.083 53.693 54.840 -0.106 0.000 0.805 98 L CB 0.385 42.369 42.059 -0.124 0.000 1.311 98 L HN 0.203 nan 8.230 nan 0.000 0.456 99 D N 0.510 120.872 120.400 -0.063 0.000 2.423 99 D HA 0.050 4.682 4.640 -0.012 0.000 0.238 99 D C -0.590 175.658 176.300 -0.088 0.000 1.142 99 D CA 0.008 53.979 54.000 -0.049 0.000 0.884 99 D CB 0.470 41.250 40.800 -0.033 0.000 1.199 99 D HN 0.313 nan 8.370 nan 0.000 0.438 100 D N 0.985 121.336 120.400 -0.081 0.000 2.400 100 D HA 0.111 4.744 4.640 -0.012 0.000 0.238 100 D C 0.308 176.510 176.300 -0.164 0.000 1.157 100 D CA 0.467 54.354 54.000 -0.188 0.000 0.889 100 D CB 0.637 41.406 40.800 -0.052 0.000 1.199 100 D HN 0.315 nan 8.370 nan 0.000 0.436 101 E N -0.504 119.533 120.200 -0.272 0.000 2.293 101 E HA 0.496 4.839 4.350 -0.012 0.000 0.270 101 E C -1.201 175.324 176.600 -0.124 0.000 0.879 101 E CA -0.728 55.581 56.400 -0.152 0.000 0.756 101 E CB 1.346 30.961 29.700 -0.141 0.000 1.208 101 E HN 0.464 nan 8.360 nan 0.000 0.428 102 T N -0.049 114.496 114.554 -0.015 0.000 2.916 102 T HA 0.937 5.279 4.350 -0.012 0.000 0.292 102 T C 0.117 174.840 174.700 0.038 0.000 1.064 102 T CA -0.433 61.690 62.100 0.039 0.000 1.011 102 T CB 1.913 70.835 68.868 0.090 0.000 1.152 102 T HN 0.631 nan 8.240 nan 0.000 0.510 103 G N 0.403 109.238 108.800 0.058 0.000 2.441 103 G HA2 0.604 4.557 3.960 -0.012 0.000 0.294 103 G HA3 0.604 4.557 3.960 -0.012 0.000 0.294 103 G C -3.454 171.508 174.900 0.104 0.000 1.393 103 G CA -1.081 44.062 45.100 0.072 0.000 0.796 103 G HN 0.707 nan 8.290 nan 0.000 0.494 104 P HA 0.492 nan 4.420 nan 0.000 0.271 104 P C -1.240 176.193 177.300 0.221 0.000 1.218 104 P CA -0.068 63.107 63.100 0.124 0.000 0.780 104 P CB 0.541 32.288 31.700 0.078 0.000 0.901 105 F N 1.447 121.388 119.950 -0.015 0.000 2.828 105 F HA 0.513 5.032 4.527 -0.013 0.000 0.355 105 F C 0.717 176.486 175.800 -0.051 0.000 1.200 105 F CA -0.658 57.312 58.000 -0.049 0.000 1.062 105 F CB 0.777 39.739 39.000 -0.064 0.000 1.351 105 F HN 0.355 nan 8.300 nan 0.000 0.504 106 A N 3.662 126.299 122.820 -0.305 0.000 1.898 106 A HA 0.135 4.447 4.320 -0.012 0.000 0.214 106 A C 0.558 177.974 177.584 -0.281 0.000 1.183 106 A CA 1.317 53.225 52.037 -0.216 0.000 0.622 106 A CB -0.150 18.753 19.000 -0.161 0.000 0.824 106 A HN 0.669 nan 8.150 nan 0.000 0.444 107 E N -1.761 118.118 120.200 -0.535 0.000 2.423 107 E HA 0.495 4.837 4.350 -0.012 0.000 0.280 107 E C -1.547 174.658 176.600 -0.659 0.000 1.030 107 E CA -1.089 55.064 56.400 -0.411 0.000 0.812 107 E CB 0.305 29.880 29.700 -0.208 0.000 1.313 107 E HN -0.055 nan 8.360 nan 0.000 0.456 108 L N 0.788 121.903 121.223 -0.179 0.000 2.483 108 L HA 0.052 4.385 4.340 -0.012 0.000 0.277 108 L C 1.298 178.192 176.870 0.039 0.000 1.248 108 L CA 0.564 55.456 54.840 0.088 0.000 0.825 108 L CB -0.454 41.855 42.059 0.417 0.000 1.096 108 L HN 0.657 nan 8.230 nan 0.000 0.512 109 F N 0.350 120.592 119.950 0.487 0.000 2.134 109 F HA -0.087 4.434 4.527 -0.012 0.000 0.299 109 F C 0.885 176.833 175.800 0.246 0.000 1.097 109 F CA 0.855 59.079 58.000 0.372 0.000 1.264 109 F CB -0.110 39.177 39.000 0.478 0.000 1.001 109 F HN 0.054 nan 8.300 nan 0.000 0.479 110 L N 1.468 122.910 121.223 0.366 0.000 2.324 110 L HA 0.387 4.719 4.340 -0.012 0.000 0.274 110 L C -2.493 174.471 176.870 0.157 0.000 1.012 110 L CA -2.466 52.452 54.840 0.129 0.000 0.859 110 L CB 0.562 42.604 42.059 -0.029 0.000 1.224 110 L HN -0.229 nan 8.230 nan 0.000 0.429 111 P HA 0.202 nan 4.420 nan 0.000 0.271 111 P C 0.843 177.981 177.300 -0.271 0.000 1.216 111 P CA -0.240 62.846 63.100 -0.025 0.000 0.776 111 P CB 0.908 32.566 31.700 -0.070 0.000 0.881 112 R N 2.825 122.935 120.500 -0.649 0.000 2.105 112 R HA -0.173 4.160 4.340 -0.012 0.000 0.239 112 R C 0.622 176.645 176.300 -0.461 0.000 1.135 112 R CA 1.950 57.508 56.100 -0.902 0.000 0.967 112 R CB -0.243 29.353 30.300 -1.174 0.000 0.861 112 R HN 0.548 nan 8.270 nan 0.000 0.442 113 D N -0.184 120.011 120.400 -0.341 0.000 2.427 113 D HA -0.056 4.576 4.640 -0.012 0.000 0.224 113 D C 1.368 177.504 176.300 -0.273 0.000 1.157 113 D CA -0.088 53.748 54.000 -0.274 0.000 0.828 113 D CB 0.217 40.893 40.800 -0.206 0.000 0.974 113 D HN 0.054 nan 8.370 nan 0.000 0.498 114 V N 0.137 119.867 119.914 -0.307 0.000 2.392 114 V HA -0.248 3.865 4.120 -0.012 0.000 0.249 114 V C 1.846 177.651 176.094 -0.483 0.000 1.059 114 V CA 1.410 63.497 62.300 -0.355 0.000 1.051 114 V CB -0.270 31.334 31.823 -0.365 0.000 0.658 114 V HN 0.198 nan 8.190 nan 0.000 0.455 115 L N -0.282 120.640 121.223 -0.503 0.000 2.291 115 L HA 0.014 4.346 4.340 -0.012 0.000 0.214 115 L C 2.505 179.174 176.870 -0.336 0.000 1.120 115 L CA 1.662 56.201 54.840 -0.501 0.000 0.799 115 L CB -0.973 40.724 42.059 -0.605 0.000 0.925 115 L HN 0.316 nan 8.230 nan 0.000 0.446 116 R N -1.621 118.707 120.500 -0.286 0.000 2.105 116 R HA 0.086 4.419 4.340 -0.012 0.000 0.214 116 R C 2.161 178.378 176.300 -0.137 0.000 1.091 116 R CA 0.152 56.136 56.100 -0.193 0.000 1.007 116 R CB -0.033 30.157 30.300 -0.183 0.000 0.912 116 R HN 0.114 nan 8.270 nan 0.000 0.450 117 R N 0.512 120.923 120.500 -0.149 0.000 2.115 117 R HA 0.001 4.333 4.340 -0.012 0.000 0.226 117 R C 1.324 177.584 176.300 -0.067 0.000 1.100 117 R CA 0.999 57.038 56.100 -0.100 0.000 0.980 117 R CB -0.121 30.117 30.300 -0.103 0.000 0.875 117 R HN 0.148 nan 8.270 nan 0.000 0.445 118 L N -0.562 120.611 121.223 -0.083 0.000 2.769 118 L HA 0.307 4.640 4.340 -0.012 0.000 0.240 118 L C 0.622 177.517 176.870 0.043 0.000 1.163 118 L CA 0.335 55.179 54.840 0.007 0.000 0.962 118 L CB 0.309 42.420 42.059 0.088 0.000 1.258 118 L HN 0.269 nan 8.230 nan 0.000 0.513 119 G N 0.697 109.494 108.800 -0.004 0.000 2.351 119 G HA2 -0.177 3.775 3.960 -0.012 0.000 0.297 119 G HA3 -0.177 3.775 3.960 -0.012 0.000 0.297 119 G C 0.467 175.428 174.900 0.101 0.000 1.054 119 G CA 0.118 45.238 45.100 0.034 0.000 1.123 119 G HN 0.594 nan 8.290 nan 0.000 0.512 120 A N 0.308 123.193 122.820 0.107 0.000 2.483 120 A HA 0.686 4.998 4.320 -0.012 0.000 0.238 120 A C 0.927 178.744 177.584 0.388 0.000 1.070 120 A CA 0.782 52.983 52.037 0.274 0.000 0.770 120 A CB 0.259 19.425 19.000 0.277 0.000 1.008 120 A HN 1.654 nan 8.150 nan 0.000 0.497 121 R N 1.934 122.627 120.500 0.322 0.000 2.637 121 R HA 0.433 4.765 4.340 -0.012 0.000 0.291 121 R C -0.528 175.746 176.300 -0.044 0.000 0.963 121 R CA -0.680 55.535 56.100 0.192 0.000 0.901 121 R CB 0.941 31.291 30.300 0.084 0.000 1.160 121 R HN 0.793 nan 8.270 nan 0.000 0.457 122 H N 4.974 123.776 119.070 -0.446 0.000 3.015 122 H HA 0.098 4.647 4.556 -0.012 0.000 0.268 122 H C 0.953 176.032 175.328 -0.414 0.000 1.113 122 H CA 0.003 55.550 56.048 -0.834 0.000 1.479 122 H CB 0.858 30.057 29.762 -0.937 0.000 1.493 122 H HN 0.798 nan 8.280 nan 0.000 0.486 123 I N 2.018 122.251 120.570 -0.562 0.000 2.876 123 I HA 0.281 4.444 4.170 -0.012 0.000 0.264 123 I C 0.951 176.888 176.117 -0.300 0.000 1.204 123 I CA 0.635 61.742 61.300 -0.321 0.000 1.485 123 I CB 0.454 38.312 38.000 -0.238 0.000 1.103 123 I HN 0.651 nan 8.210 nan 0.000 0.446 124 G N 0.849 109.327 108.800 -0.537 0.000 2.320 124 G HA2 0.186 4.139 3.960 -0.012 0.000 0.274 124 G HA3 0.186 4.139 3.960 -0.012 0.000 0.274 124 G C -1.282 173.429 174.900 -0.315 0.000 1.324 124 G CA -0.994 43.931 45.100 -0.292 0.000 0.957 124 G HN 0.229 nan 8.290 nan 0.000 0.481 125 R N -0.359 120.089 120.500 -0.086 0.000 2.740 125 R HA 0.799 5.132 4.340 -0.012 0.000 0.282 125 R C -0.258 176.051 176.300 0.014 0.000 0.969 125 R CA -0.839 55.252 56.100 -0.015 0.000 0.918 125 R CB 2.298 32.622 30.300 0.040 0.000 1.175 125 R HN 0.629 nan 8.270 nan 0.000 0.464 126 R N 1.787 122.311 120.500 0.040 0.000 2.604 126 R HA 0.305 4.637 4.340 -0.012 0.000 0.281 126 R C -1.299 174.985 176.300 -0.026 0.000 1.020 126 R CA -0.641 55.456 56.100 -0.005 0.000 0.899 126 R CB 1.976 32.251 30.300 -0.043 0.000 1.205 126 R HN 0.348 nan 8.270 nan 0.000 0.450 127 V N 4.630 124.519 119.914 -0.041 0.000 2.479 127 V HA 0.182 4.295 4.120 -0.012 0.000 0.281 127 V C -0.243 175.798 176.094 -0.087 0.000 1.031 127 V CA 0.052 62.327 62.300 -0.042 0.000 1.038 127 V CB 1.160 32.965 31.823 -0.030 0.000 0.981 127 V HN 0.409 nan 8.190 nan 0.000 0.478 128 V N 6.242 126.108 119.914 -0.081 0.000 2.577 128 V HA 0.408 4.520 4.120 -0.012 0.000 0.303 128 V C 0.298 176.362 176.094 -0.049 0.000 1.042 128 V CA -0.820 61.413 62.300 -0.113 0.000 0.872 128 V CB 1.627 33.336 31.823 -0.191 0.000 0.998 128 V HN 0.812 nan 8.190 nan 0.000 0.423 129 L N 4.679 125.876 121.223 -0.044 0.000 3.737 129 L HA -0.267 4.066 4.340 -0.012 0.000 0.418 129 L C 1.479 178.344 176.870 -0.009 0.000 1.216 129 L CA 0.846 55.675 54.840 -0.018 0.000 0.915 129 L CB -1.428 40.632 42.059 0.001 0.000 1.834 129 L HN 1.244 nan 8.230 nan 0.000 0.943 130 G N -1.494 107.297 108.800 -0.016 0.000 2.189 130 G HA2 -0.308 3.645 3.960 -0.012 0.000 0.267 130 G HA3 -0.308 3.645 3.960 -0.012 0.000 0.267 130 G C 0.358 175.258 174.900 0.001 0.000 0.975 130 G CA 0.559 45.654 45.100 -0.008 0.000 0.644 130 G HN 0.310 nan 8.290 nan 0.000 0.537 131 R N 0.266 120.768 120.500 0.004 0.000 2.589 131 R HA 0.550 4.883 4.340 -0.012 0.000 0.293 131 R C -0.041 176.269 176.300 0.017 0.000 0.963 131 R CA -1.107 55.002 56.100 0.015 0.000 0.905 131 R CB 1.336 31.651 30.300 0.026 0.000 1.144 131 R HN 0.318 nan 8.270 nan 0.000 0.459 132 E N 1.149 121.364 120.200 0.025 0.000 2.384 132 E HA 0.354 4.697 4.350 -0.012 0.000 0.266 132 E C -1.110 175.526 176.600 0.061 0.000 1.012 132 E CA 0.124 56.545 56.400 0.035 0.000 0.901 132 E CB 0.775 30.496 29.700 0.035 0.000 0.967 132 E HN 0.631 nan 8.360 nan 0.000 0.435 133 A N 4.424 127.293 122.820 0.080 0.000 2.449 133 A HA 0.421 4.734 4.320 -0.012 0.000 0.302 133 A C -1.321 176.363 177.584 0.166 0.000 1.048 133 A CA -0.939 51.181 52.037 0.139 0.000 0.708 133 A CB 1.234 20.332 19.000 0.162 0.000 1.274 133 A HN 0.606 nan 8.150 nan 0.000 0.410 134 D N 1.617 122.133 120.400 0.193 0.000 2.277 134 D HA 0.434 5.067 4.640 -0.012 0.000 0.249 134 D C 0.441 176.694 176.300 -0.078 0.000 1.134 134 D CA 0.605 54.665 54.000 0.100 0.000 0.863 134 D CB 1.618 42.623 40.800 0.342 0.000 1.143 134 D HN 0.683 nan 8.370 nan 0.000 0.458 135 G N 2.091 110.624 108.800 -0.445 0.000 2.338 135 G HA2 0.300 4.253 3.960 -0.012 0.000 0.295 135 G HA3 0.300 4.253 3.960 -0.012 0.000 0.295 135 G C -0.907 173.536 174.900 -0.760 0.000 1.132 135 G CA -0.675 44.022 45.100 -0.673 0.000 0.922 135 G HN 0.419 nan 8.290 nan 0.000 0.427 136 W N 2.605 123.684 121.300 -0.368 0.000 2.338 136 W HA 0.431 5.085 4.660 -0.011 0.000 0.315 136 W C 0.625 177.105 176.519 -0.064 0.000 1.005 136 W CA -1.026 56.227 57.345 -0.152 0.000 1.380 136 W CB 1.247 30.662 29.460 -0.075 0.000 1.235 136 W HN 0.464 nan 8.180 nan 0.000 0.409 137 R N 4.003 124.564 120.500 0.102 0.000 2.308 137 R HA 0.462 4.795 4.340 -0.012 0.000 0.305 137 R C -1.166 175.269 176.300 0.224 0.000 1.053 137 R CA -0.274 55.869 56.100 0.070 0.000 0.957 137 R CB 0.627 30.902 30.300 -0.041 0.000 1.022 137 R HN 0.481 nan 8.270 nan 0.000 0.461 138 Y N 0.510 120.820 120.300 0.016 0.000 2.544 138 Y HA 0.319 4.861 4.550 -0.013 0.000 0.342 138 Y C -1.420 174.486 175.900 0.009 0.000 1.062 138 Y CA -1.428 56.685 58.100 0.021 0.000 1.023 138 Y CB 1.332 39.806 38.460 0.023 0.000 1.308 138 Y HN 0.492 nan 8.280 nan 0.000 0.457 139 Q N 3.054 122.888 119.800 0.057 0.000 2.314 139 Q HA 0.398 4.730 4.340 -0.012 0.000 0.257 139 Q C -0.711 175.312 176.000 0.038 0.000 0.975 139 Q CA -0.190 55.604 55.803 -0.015 0.000 0.933 139 Q CB 0.648 29.397 28.738 0.018 0.000 1.195 139 Q HN 0.724 nan 8.270 nan 0.000 0.426 140 R N 4.945 125.423 120.500 -0.036 0.000 2.537 140 R HA 0.186 4.518 4.340 -0.012 0.000 0.280 140 R C -2.030 174.289 176.300 0.031 0.000 1.058 140 R CA -1.374 54.746 56.100 0.035 0.000 1.057 140 R CB 0.141 30.446 30.300 0.007 0.000 0.973 140 R HN 0.515 nan 8.270 nan 0.000 0.438 141 P HA 0.039 nan 4.420 nan 0.000 0.282 141 P C 0.238 177.552 177.300 0.024 0.000 1.262 141 P CA 0.088 63.207 63.100 0.031 0.000 0.773 141 P CB 1.123 32.841 31.700 0.031 0.000 0.879 142 G N 3.479 112.290 108.800 0.018 0.000 2.258 142 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.274 142 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.274 142 G C 0.690 175.601 174.900 0.019 0.000 1.021 142 G CA 0.731 45.841 45.100 0.016 0.000 0.798 142 G HN 0.614 nan 8.290 nan 0.000 0.507 143 K N -1.578 118.831 120.400 0.016 0.000 2.556 143 K HA 0.490 4.802 4.320 -0.012 0.000 0.201 143 K C 1.072 177.675 176.600 0.006 0.000 1.423 143 K CA 0.403 56.701 56.287 0.019 0.000 1.010 143 K CB 1.368 33.885 32.500 0.028 0.000 1.409 143 K HN 1.330 nan 8.250 nan 0.000 0.538 144 G N 1.876 110.669 108.800 -0.011 0.000 2.359 144 G HA2 -0.023 3.930 3.960 -0.012 0.000 0.303 144 G HA3 -0.023 3.930 3.960 -0.012 0.000 0.303 144 G C -3.289 171.567 174.900 -0.073 0.000 1.293 144 G CA -1.117 43.966 45.100 -0.029 0.000 0.964 144 G HN -0.193 nan 8.290 nan 0.000 0.531 145 P HA 0.595 nan 4.420 nan 0.000 0.276 145 P C -0.567 176.594 177.300 -0.233 0.000 1.244 145 P CA -0.169 62.842 63.100 -0.149 0.000 0.801 145 P CB 1.735 33.376 31.700 -0.098 0.000 1.006 146 S N -0.311 115.144 115.700 -0.408 0.000 2.564 146 S HA 0.632 5.094 4.470 -0.012 0.000 0.274 146 S C -0.957 173.400 174.600 -0.405 0.000 1.124 146 S CA -0.428 57.478 58.200 -0.490 0.000 0.869 146 S CB 1.644 64.310 63.200 -0.891 0.000 1.105 146 S HN 0.412 nan 8.310 nan 0.000 0.472 147 T N 2.333 116.762 114.554 -0.208 0.000 2.841 147 T HA 0.539 4.881 4.350 -0.012 0.000 0.285 147 T C -1.329 173.328 174.700 -0.072 0.000 0.991 147 T CA -0.427 61.576 62.100 -0.161 0.000 0.966 147 T CB 1.260 69.981 68.868 -0.245 0.000 0.962 147 T HN 0.340 nan 8.240 nan 0.000 0.438 148 L N 4.029 125.263 121.223 0.017 0.000 2.305 148 L HA 0.552 4.885 4.340 -0.012 0.000 0.284 148 L C -1.578 175.263 176.870 -0.048 0.000 1.013 148 L CA -0.721 54.172 54.840 0.088 0.000 0.819 148 L CB 0.383 42.552 42.059 0.183 0.000 1.227 148 L HN 0.610 nan 8.230 nan 0.000 0.417 149 Y N 5.738 126.116 120.300 0.130 0.000 2.341 149 Y HA 0.514 5.061 4.550 -0.004 0.000 0.340 149 Y C -0.166 175.794 175.900 0.100 0.000 0.997 149 Y CA -0.412 57.754 58.100 0.110 0.000 1.149 149 Y CB 1.006 39.496 38.460 0.050 0.000 1.171 149 Y HN 0.396 nan 8.280 nan 0.000 0.494 150 L N 3.381 124.753 121.223 0.249 0.000 2.325 150 L HA 0.296 4.629 4.340 -0.012 0.000 0.278 150 L C 0.098 177.054 176.870 0.145 0.000 1.023 150 L CA -1.023 53.901 54.840 0.139 0.000 0.811 150 L CB 1.312 43.439 42.059 0.112 0.000 1.249 150 L HN 0.607 nan 8.230 nan 0.000 0.431 151 D N 2.083 122.528 120.400 0.075 0.000 2.472 151 D HA -0.008 4.625 4.640 -0.012 0.000 0.248 151 D C 0.697 177.048 176.300 0.085 0.000 1.174 151 D CA 0.111 54.153 54.000 0.069 0.000 0.883 151 D CB 1.707 42.527 40.800 0.033 0.000 1.149 151 D HN 0.677 nan 8.370 nan 0.000 0.488 152 A N 3.404 126.283 122.820 0.098 0.000 2.239 152 A HA 0.181 4.494 4.320 -0.012 0.000 0.209 152 A C 1.450 179.079 177.584 0.074 0.000 1.171 152 A CA 1.315 53.416 52.037 0.108 0.000 0.768 152 A CB 0.053 19.117 19.000 0.107 0.000 0.790 152 A HN 0.630 nan 8.150 nan 0.000 0.478 153 A N -0.721 122.132 122.820 0.054 0.000 2.016 153 A HA 0.227 4.539 4.320 -0.012 0.000 0.202 153 A C 2.221 179.823 177.584 0.029 0.000 1.632 153 A CA 1.116 53.176 52.037 0.039 0.000 0.891 153 A CB -0.698 18.321 19.000 0.032 0.000 1.103 153 A HN 0.824 nan 8.150 nan 0.000 0.547 154 S N -1.197 114.518 115.700 0.024 0.000 2.461 154 S HA 0.325 4.788 4.470 -0.012 0.000 0.228 154 S C 1.635 176.234 174.600 -0.002 0.000 1.005 154 S CA 1.448 59.656 58.200 0.014 0.000 0.942 154 S CB -0.179 63.030 63.200 0.015 0.000 0.776 154 S HN 2.095 nan 8.310 nan 0.000 0.514 155 G N 1.339 110.138 108.800 -0.002 0.000 2.179 155 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.260 155 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.260 155 G C 0.295 175.139 174.900 -0.094 0.000 0.977 155 G CA 0.543 45.626 45.100 -0.028 0.000 0.641 155 G HN 1.274 nan 8.290 nan 0.000 0.533 156 T N -0.256 114.235 114.554 -0.104 0.000 2.899 156 T HA 0.586 4.928 4.350 -0.012 0.000 0.295 156 T C -2.316 172.239 174.700 -0.241 0.000 1.033 156 T CA -1.281 60.685 62.100 -0.223 0.000 1.084 156 T CB 1.993 70.767 68.868 -0.157 0.000 0.979 156 T HN 0.098 nan 8.240 nan 0.000 0.532 157 P HA 0.233 nan 4.420 nan 0.000 0.276 157 P C -0.010 177.283 177.300 -0.011 0.000 1.230 157 P CA -0.521 62.389 63.100 -0.316 0.000 0.776 157 P CB 0.618 31.859 31.700 -0.766 0.000 0.888 158 L N 2.203 123.521 121.223 0.158 0.000 2.433 158 L HA 0.331 4.663 4.340 -0.012 0.000 0.200 158 L C 1.042 178.044 176.870 0.220 0.000 1.059 158 L CA 1.283 56.242 54.840 0.199 0.000 0.835 158 L CB -0.550 41.577 42.059 0.114 0.000 1.076 158 L HN 0.385 nan 8.230 nan 0.000 0.481 159 R N -0.220 120.418 120.500 0.229 0.000 2.604 159 R HA 0.472 4.804 4.340 -0.012 0.000 0.281 159 R C -1.446 174.993 176.300 0.231 0.000 1.020 159 R CA -0.392 55.766 56.100 0.097 0.000 0.899 159 R CB 1.583 31.885 30.300 0.003 0.000 1.205 159 R HN 0.017 nan 8.270 nan 0.000 0.450 160 M N 5.584 125.239 119.600 0.092 0.000 2.114 160 M HA 0.350 4.822 4.480 -0.012 0.000 0.332 160 M C -1.666 174.622 176.300 -0.020 0.000 1.014 160 M CA -0.745 54.631 55.300 0.127 0.000 0.956 160 M CB 1.553 34.289 32.600 0.227 0.000 1.551 160 M HN 0.368 nan 8.290 nan 0.000 0.427 161 V N 4.593 124.515 119.914 0.013 0.000 2.347 161 V HA 0.402 4.515 4.120 -0.012 0.000 0.280 161 V C -0.175 175.859 176.094 -0.101 0.000 1.021 161 V CA -0.428 61.833 62.300 -0.064 0.000 0.847 161 V CB 1.588 33.422 31.823 0.018 0.000 0.990 161 V HN 0.855 nan 8.190 nan 0.000 0.444 162 T N 4.304 118.774 114.554 -0.140 0.000 2.947 162 T HA 0.719 5.062 4.350 -0.012 0.000 0.337 162 T C 0.409 175.057 174.700 -0.086 0.000 1.139 162 T CA 0.281 62.311 62.100 -0.117 0.000 0.992 162 T CB 0.749 69.557 68.868 -0.101 0.000 1.043 162 T HN 1.371 nan 8.240 nan 0.000 0.498 163 G N 2.689 111.442 108.800 -0.077 0.000 2.373 163 G HA2 0.076 4.029 3.960 -0.012 0.000 0.634 163 G HA3 0.076 4.029 3.960 -0.012 0.000 0.634 163 G C -1.720 173.156 174.900 -0.039 0.000 1.267 163 G CA -1.043 44.037 45.100 -0.034 0.000 1.008 163 G HN 0.602 nan 8.290 nan 0.000 0.497 164 D N -0.192 120.201 120.400 -0.012 0.000 2.359 164 D HA 0.376 5.008 4.640 -0.012 0.000 0.230 164 D C 1.232 177.537 176.300 0.009 0.000 1.118 164 D CA -0.224 53.771 54.000 -0.008 0.000 0.844 164 D CB 1.382 42.179 40.800 -0.005 0.000 1.059 164 D HN 0.531 nan 8.370 nan 0.000 0.493 165 E N 2.826 123.030 120.200 0.008 0.000 2.209 165 E HA -0.227 4.115 4.350 -0.012 0.000 0.196 165 E C 1.377 177.992 176.600 0.025 0.000 0.993 165 E CA 0.924 57.334 56.400 0.017 0.000 0.819 165 E CB 0.186 29.899 29.700 0.022 0.000 0.745 165 E HN 0.588 nan 8.360 nan 0.000 0.477 166 A N 0.228 123.060 122.820 0.019 0.000 2.066 166 A HA -0.099 4.213 4.320 -0.012 0.000 0.218 166 A C 2.093 179.689 177.584 0.021 0.000 1.157 166 A CA 1.644 53.691 52.037 0.018 0.000 0.670 166 A CB -0.074 18.932 19.000 0.010 0.000 0.804 166 A HN 0.402 nan 8.150 nan 0.000 0.453 167 S N -2.449 113.265 115.700 0.025 0.000 3.313 167 S HA 0.472 4.934 4.470 -0.012 0.000 0.247 167 S C 0.431 175.056 174.600 0.042 0.000 1.058 167 S CA 0.318 58.534 58.200 0.027 0.000 0.794 167 S CB 0.199 63.410 63.200 0.019 0.000 0.842 167 S HN 0.379 nan 8.310 nan 0.000 0.526 168 R N 0.934 121.467 120.500 0.054 0.000 2.560 168 R HA 0.750 5.082 4.340 -0.012 0.000 0.267 168 R C -1.930 174.439 176.300 0.115 0.000 1.150 168 R CA 0.549 56.706 56.100 0.094 0.000 0.997 168 R CB 1.417 31.765 30.300 0.081 0.000 1.250 168 R HN 0.760 nan 8.270 nan 0.000 0.433 169 A N 2.039 124.960 122.820 0.170 0.000 2.594 169 A HA 0.579 4.892 4.320 -0.012 0.000 0.296 169 A C -1.360 176.208 177.584 -0.026 0.000 1.061 169 A CA -0.268 51.817 52.037 0.080 0.000 0.689 169 A CB 1.683 20.674 19.000 -0.016 0.000 1.280 169 A HN 0.736 nan 8.150 nan 0.000 0.406 170 S N 0.388 115.862 115.700 -0.377 0.000 2.537 170 S HA 0.699 5.161 4.470 -0.012 0.000 0.275 170 S C -0.826 173.366 174.600 -0.679 0.000 1.272 170 S CA -0.174 57.412 58.200 -1.024 0.000 1.050 170 S CB 0.008 62.526 63.200 -1.137 0.000 0.961 170 S HN 0.688 nan 8.310 nan 0.000 0.496 171 L N 4.478 125.186 121.223 -0.858 0.000 2.385 171 L HA 0.612 4.945 4.340 -0.012 0.000 0.273 171 L C -0.151 176.238 176.870 -0.802 0.000 0.990 171 L CA -0.217 54.148 54.840 -0.791 0.000 0.821 171 L CB 2.062 43.522 42.059 -0.998 0.000 1.279 171 L HN 0.696 nan 8.230 nan 0.000 0.412 172 R N 1.681 121.850 120.500 -0.552 0.000 2.451 172 R HA 0.539 4.871 4.340 -0.012 0.000 0.307 172 R C -1.453 174.410 176.300 -0.729 0.000 0.965 172 R CA -0.809 54.967 56.100 -0.540 0.000 0.865 172 R CB 1.666 31.690 30.300 -0.459 0.000 1.174 172 R HN 0.435 nan 8.270 nan 0.000 0.455 173 D N 2.157 122.233 120.400 -0.541 0.000 2.181 173 D HA 0.287 4.920 4.640 -0.012 0.000 0.248 173 D C -0.692 175.269 176.300 -0.565 0.000 1.020 173 D CA -0.109 53.615 54.000 -0.460 0.000 0.891 173 D CB 1.148 41.902 40.800 -0.077 0.000 1.187 173 D HN 0.259 nan 8.370 nan 0.000 0.443 174 F N 1.831 121.834 119.950 0.088 0.000 2.451 174 F HA 0.270 4.791 4.527 -0.010 0.000 0.367 174 F C -1.475 174.353 175.800 0.046 0.000 1.100 174 F CA -1.865 56.189 58.000 0.091 0.000 1.171 174 F CB 1.697 40.759 39.000 0.102 0.000 1.405 174 F HN 0.124 nan 8.300 nan 0.000 0.482 175 P HA -0.021 nan 4.420 nan 0.000 0.227 175 P C -0.086 177.267 177.300 0.088 0.000 1.161 175 P CA 0.891 64.045 63.100 0.089 0.000 0.788 175 P CB 0.364 32.092 31.700 0.047 0.000 0.822 176 N N -0.843 117.918 118.700 0.102 0.000 2.687 176 N HA 0.096 4.829 4.740 -0.012 0.000 0.275 176 N C -0.991 174.578 175.510 0.099 0.000 1.789 176 N CA -0.690 52.413 53.050 0.088 0.000 0.806 176 N CB -0.403 38.133 38.487 0.081 0.000 1.256 176 N HN -0.294 nan 8.380 nan 0.000 0.500 177 V N 0.677 120.662 119.914 0.118 0.000 2.529 177 V HA 0.202 4.315 4.120 -0.012 0.000 0.292 177 V C 0.688 176.868 176.094 0.143 0.000 1.028 177 V CA -0.019 62.370 62.300 0.149 0.000 1.074 177 V CB 0.626 32.516 31.823 0.111 0.000 0.958 177 V HN 0.633 nan 8.190 nan 0.000 0.481 178 S N 3.690 119.496 115.700 0.176 0.000 2.472 178 S HA 0.383 4.846 4.470 -0.012 0.000 0.303 178 S C 0.270 174.997 174.600 0.211 0.000 1.099 178 S CA -0.734 57.568 58.200 0.171 0.000 1.077 178 S CB 1.373 64.676 63.200 0.172 0.000 1.031 178 S HN 0.804 nan 8.310 nan 0.000 0.487 179 E N 2.535 122.844 120.200 0.180 0.000 2.423 179 E HA 0.295 4.638 4.350 -0.012 0.000 0.198 179 E C 0.174 176.874 176.600 0.168 0.000 1.038 179 E CA -0.331 56.188 56.400 0.197 0.000 1.011 179 E CB 0.635 30.428 29.700 0.155 0.000 1.118 179 E HN 0.655 nan 8.360 nan 0.000 0.451 180 A N 1.597 124.515 122.820 0.164 0.000 2.293 180 A HA 0.254 4.566 4.320 -0.012 0.000 0.302 180 A C 0.102 177.771 177.584 0.143 0.000 1.119 180 A CA -0.613 51.506 52.037 0.137 0.000 0.823 180 A CB 0.540 19.614 19.000 0.122 0.000 1.097 180 A HN 0.250 nan 8.150 nan 0.000 0.491 181 E N 0.776 121.044 120.200 0.114 0.000 3.311 181 E HA -0.087 4.256 4.350 -0.012 0.000 0.264 181 E C -0.939 175.728 176.600 0.112 0.000 0.875 181 E CA 1.058 57.519 56.400 0.102 0.000 0.969 181 E CB -0.499 29.245 29.700 0.074 0.000 0.910 181 E HN 0.357 nan 8.360 nan 0.000 0.548 182 I N 7.280 127.922 120.570 0.120 0.000 2.328 182 I HA 0.298 4.460 4.170 -0.012 0.000 0.287 182 I C -1.891 174.234 176.117 0.013 0.000 1.012 182 I CA -2.479 58.873 61.300 0.086 0.000 1.195 182 I CB 1.217 39.304 38.000 0.145 0.000 1.350 182 I HN 0.511 nan 8.210 nan 0.000 0.464 183 P HA 0.050 nan 4.420 nan 0.000 0.267 183 P C 0.111 177.347 177.300 -0.107 0.000 1.200 183 P CA -0.102 62.958 63.100 -0.067 0.000 0.772 183 P CB 0.712 32.359 31.700 -0.088 0.000 0.855 184 D N 1.816 122.187 120.400 -0.049 0.000 2.172 184 D HA -0.199 4.433 4.640 -0.012 0.000 0.196 184 D C 1.897 178.135 176.300 -0.104 0.000 0.999 184 D CA 1.983 55.968 54.000 -0.025 0.000 0.856 184 D CB -0.575 40.214 40.800 -0.018 0.000 0.934 184 D HN 0.403 nan 8.370 nan 0.000 0.453 185 A N 0.232 122.958 122.820 -0.157 0.000 2.019 185 A HA -0.128 4.184 4.320 -0.012 0.000 0.219 185 A C 2.425 179.819 177.584 -0.315 0.000 1.164 185 A CA 0.950 52.872 52.037 -0.193 0.000 0.644 185 A CB -0.539 18.365 19.000 -0.160 0.000 0.805 185 A HN 0.168 nan 8.150 nan 0.000 0.449 186 V N -1.579 118.035 119.914 -0.500 0.000 2.469 186 V HA -0.219 3.894 4.120 -0.012 0.000 0.251 186 V C 1.644 177.210 176.094 -0.879 0.000 1.064 186 V CA 1.755 63.523 62.300 -0.887 0.000 1.066 186 V CB -0.874 30.141 31.823 -1.348 0.000 0.667 186 V HN 0.604 nan 8.190 nan 0.000 0.461 187 F N -0.098 119.659 119.950 -0.322 0.000 2.639 187 F HA 0.629 5.149 4.527 -0.013 0.000 0.302 187 F C 1.399 177.049 175.800 -0.249 0.000 1.097 187 F CA -0.476 57.366 58.000 -0.263 0.000 1.294 187 F CB -1.016 37.859 39.000 -0.207 0.000 1.027 187 F HN 0.010 nan 8.300 nan 0.000 0.550 188 A N 0.000 122.737 122.820 -0.138 0.000 2.254 188 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 188 A CA 0.000 51.929 52.037 -0.179 0.000 0.836 188 A CB 0.000 18.887 19.000 -0.188 0.000 0.831 188 A HN 0.000 nan 8.150 nan 0.000 0.486