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 2nru_1_D DATA FIRST_RESID 164 DATA SEQUENCE RFHSFSFYEL KNVTNNFDER PISVGGNKMG EGGFGVVYKG YVNNTTVAVK DATA SEQUENCE KLAAMVDITT EELKQQFDQE IKVMAKCQHE NLVELLGFSS DGDDLCLVYV DATA SEQUENCE YMPNGSLLDR LSCLDGTPPL SWHMRCKIAQ GAANGINFLH ENHHIHRDIK DATA SEQUENCE SANILLDEAF TAKISDFGLA RASEKFAQTV MXXRIVGTTA YMAPEALRGE DATA SEQUENCE ITPKSDIYSF GVVLLEIITG LPAVDEHREP QLLLDIKEEI EDEEKTIEDY DATA SEQUENCE IDKKMNDADS TSVEAMYSVA SQCLHEKKNK RPDIKKVQQL LQEMT 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 164 R HA 0.000 nan 4.340 nan 0.000 0.208 164 R C 0.000 175.978 176.300 -0.537 0.000 0.893 164 R CA 0.000 55.912 56.100 -0.313 0.000 0.921 164 R CB 0.000 30.039 30.300 -0.434 0.000 0.687 165 F N -0.715 119.214 119.950 -0.035 0.000 2.631 165 F HA 0.397 4.928 4.527 0.006 0.000 0.350 165 F C 0.437 176.072 175.800 -0.274 0.000 1.080 165 F CA -1.050 56.885 58.000 -0.108 0.000 1.026 165 F CB 0.493 39.456 39.000 -0.062 0.000 1.347 165 F HN -0.120 nan 8.300 nan 0.000 0.501 166 H N -0.095 118.807 119.070 -0.279 0.000 2.690 166 H HA 0.326 4.886 4.556 0.007 0.000 0.289 166 H C -0.462 174.261 175.328 -1.008 0.000 1.089 166 H CA -0.895 54.791 56.048 -0.602 0.000 1.299 166 H CB 0.548 29.924 29.762 -0.643 0.000 1.405 166 H HN 0.485 nan 8.280 nan 0.000 0.463 167 S N 5.490 120.410 115.700 -1.299 0.000 2.519 167 S HA 0.090 4.564 4.470 0.007 0.000 0.320 167 S C -0.224 173.921 174.600 -0.758 0.000 1.179 167 S CA -0.615 56.958 58.200 -1.045 0.000 1.173 167 S CB -0.949 61.974 63.200 -0.462 0.000 1.224 167 S HN 0.367 nan 8.310 nan 0.000 0.542 168 F N 2.525 122.315 119.950 -0.266 0.000 2.429 168 F HA 0.354 4.885 4.527 0.006 0.000 0.348 168 F C 1.457 177.254 175.800 -0.005 0.000 1.109 168 F CA -0.457 57.490 58.000 -0.088 0.000 1.232 168 F CB 0.863 39.867 39.000 0.006 0.000 1.157 168 F HN 0.680 nan 8.300 nan 0.000 0.564 169 S N 3.611 119.392 115.700 0.135 0.000 2.576 169 S HA 0.084 4.558 4.470 0.007 0.000 0.276 169 S C 0.932 175.610 174.600 0.130 0.000 1.339 169 S CA -0.685 57.589 58.200 0.123 0.000 1.039 169 S CB 0.316 63.542 63.200 0.043 0.000 0.902 169 S HN 0.684 nan 8.310 nan 0.000 0.516 170 F N 3.664 123.670 119.950 0.093 0.000 2.046 170 F HA -0.183 4.348 4.527 0.007 0.000 0.297 170 F C 2.118 177.972 175.800 0.090 0.000 1.123 170 F CA 2.215 60.297 58.000 0.136 0.000 1.199 170 F CB -0.754 38.349 39.000 0.171 0.000 0.972 170 F HN 0.921 nan 8.300 nan 0.000 0.474 171 Y N 1.168 121.475 120.300 0.011 0.000 2.029 171 Y HA -0.395 4.159 4.550 0.007 0.000 0.269 171 Y C 2.046 177.826 175.900 -0.200 0.000 1.201 171 Y CA 1.746 59.769 58.100 -0.129 0.000 1.115 171 Y CB -1.727 36.738 38.460 0.008 0.000 0.945 171 Y HN 0.349 nan 8.280 nan 0.000 0.497 172 E N 0.592 120.283 120.200 -0.847 0.000 2.217 172 E HA -0.291 4.063 4.350 0.007 0.000 0.219 172 E C 2.217 178.566 176.600 -0.419 0.000 1.070 172 E CA 2.216 58.283 56.400 -0.554 0.000 0.889 172 E CB -0.573 28.893 29.700 -0.391 0.000 0.768 172 E HN 0.624 nan 8.360 nan 0.000 0.465 173 L N 0.208 121.153 121.223 -0.463 0.000 2.068 173 L HA -0.101 4.243 4.340 0.007 0.000 0.204 173 L C 2.637 178.939 176.870 -0.946 0.000 1.076 173 L CA 0.892 55.406 54.840 -0.544 0.000 0.753 173 L CB -0.343 41.564 42.059 -0.253 0.000 0.910 173 L HN 0.048 nan 8.230 nan 0.000 0.439 174 K N 0.470 120.192 120.400 -1.130 0.000 2.034 174 K HA -0.226 4.098 4.320 0.007 0.000 0.214 174 K C 1.922 178.150 176.600 -0.619 0.000 1.051 174 K CA 1.971 57.604 56.287 -1.090 0.000 0.931 174 K CB 0.004 32.158 32.500 -0.577 0.000 0.715 174 K HN 0.266 nan 8.250 nan 0.000 0.446 175 N N 0.164 118.648 118.700 -0.360 0.000 2.166 175 N HA -0.139 4.605 4.740 0.007 0.000 0.186 175 N C 1.708 177.087 175.510 -0.219 0.000 1.019 175 N CA 1.649 54.579 53.050 -0.201 0.000 0.856 175 N CB -0.236 38.226 38.487 -0.041 0.000 0.993 175 N HN 0.273 nan 8.380 nan 0.000 0.426 176 V N -1.428 118.317 119.914 -0.281 0.000 3.129 176 V HA 0.100 4.224 4.120 0.007 0.000 0.259 176 V C 1.681 177.643 176.094 -0.219 0.000 1.116 176 V CA 1.491 63.664 62.300 -0.212 0.000 1.127 176 V CB -0.831 30.867 31.823 -0.209 0.000 0.742 176 V HN 0.302 nan 8.190 nan 0.000 0.474 177 T N -2.923 111.416 114.554 -0.358 0.000 3.134 177 T HA 0.252 4.606 4.350 0.007 0.000 0.260 177 T C 0.562 175.100 174.700 -0.271 0.000 1.027 177 T CA 0.026 61.936 62.100 -0.316 0.000 0.913 177 T CB -0.665 67.928 68.868 -0.458 0.000 1.046 177 T HN 0.461 nan 8.240 nan 0.000 0.553 178 N N 2.510 121.069 118.700 -0.235 0.000 2.699 178 N HA -0.152 4.592 4.740 0.007 0.000 0.257 178 N C -1.117 174.278 175.510 -0.192 0.000 1.077 178 N CA 0.784 53.736 53.050 -0.163 0.000 0.702 178 N CB -2.055 36.384 38.487 -0.080 0.000 0.886 178 N HN 0.774 nan 8.380 nan 0.000 0.549 179 N N -0.247 118.294 118.700 -0.264 0.000 2.724 179 N HA -0.240 4.504 4.740 0.007 0.000 0.293 179 N C -0.385 174.995 175.510 -0.217 0.000 1.090 179 N CA 1.056 53.946 53.050 -0.267 0.000 0.793 179 N CB -1.507 36.924 38.487 -0.094 0.000 0.958 179 N HN 0.480 nan 8.380 nan 0.000 0.575 180 F N -1.796 117.931 119.950 -0.372 0.000 2.584 180 F HA -0.271 4.260 4.527 0.006 0.000 0.186 180 F C 0.927 176.377 175.800 -0.582 0.000 1.051 180 F CA 0.711 58.260 58.000 -0.751 0.000 0.832 180 F CB -0.805 37.752 39.000 -0.738 0.000 0.688 180 F HN 0.418 nan 8.300 nan 0.000 0.842 181 D N 2.126 122.400 120.400 -0.211 0.000 2.346 181 D HA -0.007 4.637 4.640 0.007 0.000 0.260 181 D C 1.179 177.577 176.300 0.163 0.000 1.252 181 D CA 0.139 54.136 54.000 -0.006 0.000 0.895 181 D CB 0.656 41.459 40.800 0.006 0.000 1.097 181 D HN 0.391 nan 8.370 nan 0.000 0.489 182 E N 3.097 123.414 120.200 0.195 0.000 2.516 182 E HA -0.039 4.315 4.350 0.007 0.000 0.199 182 E C 0.207 176.925 176.600 0.196 0.000 1.069 182 E CA 0.194 56.776 56.400 0.304 0.000 0.876 182 E CB 0.223 30.061 29.700 0.230 0.000 0.843 182 E HN 0.488 nan 8.360 nan 0.000 0.530 183 R N 1.556 122.143 120.500 0.145 0.000 2.543 183 R HA 0.134 4.478 4.340 0.007 0.000 0.277 183 R C -2.338 174.025 176.300 0.104 0.000 1.074 183 R CA -1.635 54.526 56.100 0.101 0.000 1.076 183 R CB -0.305 30.040 30.300 0.074 0.000 0.993 183 R HN -0.130 nan 8.270 nan 0.000 0.459 184 P HA -0.062 nan 4.420 nan 0.000 0.266 184 P C 0.800 178.139 177.300 0.065 0.000 1.195 184 P CA 0.039 63.176 63.100 0.062 0.000 0.768 184 P CB 0.476 32.205 31.700 0.048 0.000 0.838 185 I N 1.798 122.407 120.570 0.065 0.000 2.315 185 I HA -0.207 3.967 4.170 0.007 0.000 0.248 185 I C 2.096 178.248 176.117 0.058 0.000 1.117 185 I CA 1.952 63.291 61.300 0.065 0.000 1.404 185 I CB -1.381 36.661 38.000 0.071 0.000 1.071 185 I HN 0.397 nan 8.210 nan 0.000 0.419 186 S N 1.301 117.033 115.700 0.053 0.000 2.423 186 S HA -0.162 4.312 4.470 0.007 0.000 0.238 186 S C 1.500 176.126 174.600 0.043 0.000 1.028 186 S CA 1.645 59.873 58.200 0.047 0.000 1.000 186 S CB -1.012 62.214 63.200 0.043 0.000 0.797 186 S HN 0.441 nan 8.310 nan 0.000 0.487 187 V N -4.087 115.853 119.914 0.044 0.000 3.252 187 V HA 0.824 4.948 4.120 0.007 0.000 0.320 187 V C 1.095 177.212 176.094 0.039 0.000 1.459 187 V CA -0.009 62.314 62.300 0.038 0.000 1.095 187 V CB -0.362 31.482 31.823 0.035 0.000 0.997 187 V HN 0.770 nan 8.190 nan 0.000 0.469 188 G N -0.572 108.255 108.800 0.045 0.000 2.229 188 G HA2 -0.068 3.896 3.960 0.007 0.000 0.189 188 G HA3 -0.068 3.896 3.960 0.007 0.000 0.189 188 G C 0.687 175.617 174.900 0.050 0.000 1.000 188 G CA 0.029 45.154 45.100 0.043 0.000 0.663 188 G HN 1.264 nan 8.290 nan 0.000 0.493 189 G N -0.402 108.433 108.800 0.059 0.000 2.468 189 G HA2 0.418 4.382 3.960 0.007 0.000 0.264 189 G HA3 0.418 4.382 3.960 0.007 0.000 0.264 189 G C 0.733 175.686 174.900 0.088 0.000 1.460 189 G CA 0.561 45.705 45.100 0.073 0.000 1.060 189 G HN 0.230 nan 8.290 nan 0.000 0.543 190 N N -1.353 117.428 118.700 0.135 0.000 2.239 190 N HA 0.031 4.775 4.740 0.007 0.000 0.208 190 N C 0.377 176.057 175.510 0.283 0.000 1.200 190 N CA -0.109 53.048 53.050 0.179 0.000 0.895 190 N CB 0.872 39.451 38.487 0.153 0.000 1.085 190 N HN 0.347 nan 8.380 nan 0.000 0.500 191 K N 1.484 122.043 120.400 0.266 0.000 2.276 191 K HA 0.239 4.563 4.320 0.007 0.000 0.283 191 K C 0.577 177.169 176.600 -0.013 0.000 1.044 191 K CA -0.014 56.307 56.287 0.058 0.000 0.944 191 K CB 0.846 33.373 32.500 0.045 0.000 1.012 191 K HN -0.044 nan 8.250 nan 0.000 0.472 192 M N 2.061 121.612 119.600 -0.082 0.000 2.532 192 M HA 0.239 4.723 4.480 0.007 0.000 0.244 192 M C 0.799 177.075 176.300 -0.040 0.000 1.390 192 M CA -0.166 55.125 55.300 -0.016 0.000 1.132 192 M CB 1.271 33.899 32.600 0.047 0.000 1.466 192 M HN 0.618 nan 8.290 nan 0.000 0.550 193 G N 1.734 110.477 108.800 -0.096 0.000 2.591 193 G HA2 0.677 4.641 3.960 0.007 0.000 0.306 193 G HA3 0.677 4.641 3.960 0.007 0.000 0.306 193 G C -1.429 173.435 174.900 -0.061 0.000 1.334 193 G CA -0.426 44.659 45.100 -0.025 0.000 0.981 193 G HN 0.227 nan 8.290 nan 0.000 0.491 194 E N 0.329 120.516 120.200 -0.022 0.000 2.408 194 E HA 0.682 5.036 4.350 0.007 0.000 0.275 194 E C -0.185 176.299 176.600 -0.194 0.000 0.935 194 E CA -0.976 55.343 56.400 -0.134 0.000 0.775 194 E CB 2.409 32.057 29.700 -0.086 0.000 1.277 194 E HN 1.913 nan 8.360 nan 0.000 0.455 195 G N 0.222 108.819 108.800 -0.338 0.000 3.338 195 G HA2 0.346 4.310 3.960 0.007 0.000 0.686 195 G HA3 0.346 4.310 3.960 0.007 0.000 0.686 195 G C 0.497 175.146 174.900 -0.418 0.000 1.053 195 G CA -0.132 44.808 45.100 -0.265 0.000 0.852 195 G HN 1.506 nan 8.290 nan 0.000 0.545 196 G N 3.542 112.184 108.800 -0.262 0.000 2.550 196 G HA2 0.121 4.085 3.960 0.007 0.000 0.277 196 G HA3 0.121 4.085 3.960 0.007 0.000 0.277 196 G C 1.386 176.107 174.900 -0.299 0.000 1.190 196 G CA 2.391 47.400 45.100 -0.152 0.000 0.971 196 G HN 2.569 nan 8.290 nan 0.000 0.559 197 F N -0.328 119.625 119.950 0.006 0.000 2.117 197 F HA -0.083 4.448 4.527 0.007 0.000 0.252 197 F C 1.536 177.352 175.800 0.025 0.000 1.094 197 F CA 3.172 61.182 58.000 0.016 0.000 1.563 197 F CB -1.295 37.714 39.000 0.014 0.000 0.831 197 F HN 2.164 nan 8.300 nan 0.000 0.459 198 G N -0.937 107.382 108.800 -0.803 0.000 2.364 198 G HA2 0.460 4.424 3.960 0.007 0.000 0.286 198 G HA3 0.460 4.424 3.960 0.007 0.000 0.286 198 G C -1.622 172.908 174.900 -0.615 0.000 1.241 198 G CA -0.132 44.743 45.100 -0.376 0.000 0.887 198 G HN 0.876 nan 8.290 nan 0.000 0.484 199 V N -0.938 118.892 119.914 -0.140 0.000 3.040 199 V HA 0.820 4.944 4.120 0.007 0.000 0.312 199 V C -1.042 175.036 176.094 -0.026 0.000 1.115 199 V CA -0.703 61.505 62.300 -0.154 0.000 0.998 199 V CB 2.129 33.856 31.823 -0.160 0.000 1.042 199 V HN 0.916 nan 8.190 nan 0.000 0.433 200 V N 5.553 125.344 119.914 -0.206 0.000 2.483 200 V HA 0.578 4.702 4.120 0.007 0.000 0.297 200 V C -1.539 174.378 176.094 -0.295 0.000 1.027 200 V CA -0.567 61.693 62.300 -0.066 0.000 0.855 200 V CB 1.556 33.450 31.823 0.118 0.000 0.995 200 V HN 0.809 nan 8.190 nan 0.000 0.424 201 Y N 2.235 122.641 120.300 0.176 0.000 2.391 201 Y HA 0.510 5.065 4.550 0.007 0.000 0.341 201 Y C 0.268 176.193 175.900 0.041 0.000 0.965 201 Y CA -0.994 57.178 58.100 0.120 0.000 1.067 201 Y CB 1.694 40.250 38.460 0.159 0.000 1.199 201 Y HN 0.517 nan 8.280 nan 0.000 0.450 202 K N 1.442 121.905 120.400 0.106 0.000 2.469 202 K HA 0.478 4.802 4.320 0.007 0.000 0.274 202 K C 0.168 176.660 176.600 -0.179 0.000 0.983 202 K CA 0.425 56.626 56.287 -0.143 0.000 0.974 202 K CB 0.244 32.597 32.500 -0.244 0.000 0.913 202 K HN 0.988 nan 8.250 nan 0.000 0.493 203 G N 1.578 110.154 108.800 -0.374 0.000 2.645 203 G HA2 0.451 4.415 3.960 0.007 0.000 0.292 203 G HA3 0.451 4.415 3.960 0.007 0.000 0.292 203 G C -2.077 172.500 174.900 -0.538 0.000 1.415 203 G CA -0.735 44.174 45.100 -0.318 0.000 0.785 203 G HN 0.506 nan 8.290 nan 0.000 0.483 204 Y N -0.598 119.614 120.300 -0.145 0.000 2.338 204 Y HA 0.549 5.103 4.550 0.007 0.000 0.333 204 Y C -0.168 175.667 175.900 -0.109 0.000 0.968 204 Y CA -0.908 57.121 58.100 -0.118 0.000 1.123 204 Y CB 2.722 41.122 38.460 -0.101 0.000 1.165 204 Y HN 0.292 nan 8.280 nan 0.000 0.452 205 V N 4.241 124.174 119.914 0.032 0.000 2.334 205 V HA 0.232 4.356 4.120 0.007 0.000 0.281 205 V C 0.335 176.456 176.094 0.044 0.000 1.016 205 V CA -0.737 61.571 62.300 0.013 0.000 0.832 205 V CB 0.997 32.804 31.823 -0.026 0.000 0.999 205 V HN 1.030 nan 8.190 nan 0.000 0.439 206 N N 5.212 123.934 118.700 0.036 0.000 2.758 206 N HA -0.218 4.526 4.740 0.007 0.000 0.248 206 N C 0.770 176.300 175.510 0.034 0.000 1.076 206 N CA 0.558 53.622 53.050 0.023 0.000 0.696 206 N CB -0.395 38.099 38.487 0.011 0.000 0.979 206 N HN 0.882 nan 8.380 nan 0.000 0.550 207 N N -2.693 116.038 118.700 0.051 0.000 2.951 207 N HA -0.149 4.595 4.740 0.007 0.000 0.218 207 N C -0.801 174.780 175.510 0.118 0.000 0.858 207 N CA 2.008 55.097 53.050 0.066 0.000 1.050 207 N CB -1.452 37.051 38.487 0.027 0.000 1.012 207 N HN 0.477 nan 8.380 nan 0.000 0.611 208 T N 2.407 117.019 114.554 0.096 0.000 2.738 208 T HA 0.269 4.623 4.350 0.007 0.000 0.294 208 T C 0.372 175.108 174.700 0.060 0.000 0.914 208 T CA 0.015 62.168 62.100 0.088 0.000 1.052 208 T CB 0.504 69.410 68.868 0.063 0.000 0.897 208 T HN 0.075 nan 8.240 nan 0.000 0.522 209 T N 3.939 118.514 114.554 0.035 0.000 2.928 209 T HA 0.372 4.726 4.350 0.007 0.000 0.305 209 T C 0.644 175.218 174.700 -0.210 0.000 1.035 209 T CA -0.588 61.316 62.100 -0.327 0.000 1.145 209 T CB 0.252 68.843 68.868 -0.462 0.000 0.963 209 T HN 0.602 nan 8.240 nan 0.000 0.545 210 V N -0.631 119.086 119.914 -0.329 0.000 3.130 210 V HA 0.982 5.106 4.120 0.007 0.000 0.310 210 V C -0.590 175.497 176.094 -0.012 0.000 1.158 210 V CA -1.681 60.587 62.300 -0.054 0.000 1.029 210 V CB 1.830 33.636 31.823 -0.027 0.000 1.057 210 V HN 1.033 nan 8.190 nan 0.000 0.436 211 A N 1.909 124.848 122.820 0.198 0.000 2.288 211 A HA 0.837 5.161 4.320 0.007 0.000 0.320 211 A C -0.612 177.130 177.584 0.264 0.000 1.217 211 A CA -0.614 51.573 52.037 0.251 0.000 0.840 211 A CB 1.178 20.357 19.000 0.299 0.000 1.179 211 A HN 1.449 nan 8.150 nan 0.000 0.504 212 V N 3.512 123.577 119.914 0.252 0.000 2.378 212 V HA 0.369 4.493 4.120 0.007 0.000 0.288 212 V C 0.126 176.462 176.094 0.404 0.000 1.016 212 V CA -0.671 61.811 62.300 0.303 0.000 0.840 212 V CB 1.391 33.377 31.823 0.272 0.000 0.994 212 V HN 0.864 nan 8.190 nan 0.000 0.431 213 K N 4.644 125.283 120.400 0.398 0.000 2.292 213 K HA 0.408 4.732 4.320 0.007 0.000 0.270 213 K C -0.425 176.397 176.600 0.371 0.000 1.062 213 K CA -0.600 55.927 56.287 0.400 0.000 0.916 213 K CB 0.778 33.534 32.500 0.426 0.000 1.166 213 K HN 0.561 nan 8.250 nan 0.000 0.458 214 K N 5.046 125.641 120.400 0.325 0.000 2.267 214 K HA 0.237 4.561 4.320 0.007 0.000 0.282 214 K C -0.356 176.341 176.600 0.162 0.000 1.078 214 K CA -0.347 56.053 56.287 0.188 0.000 0.903 214 K CB 0.696 33.240 32.500 0.073 0.000 1.111 214 K HN 0.527 nan 8.250 nan 0.000 0.475 215 L N 3.740 125.057 121.223 0.157 0.000 2.315 215 L HA 0.236 4.580 4.340 0.007 0.000 0.283 215 L C 0.235 177.123 176.870 0.030 0.000 1.089 215 L CA -0.469 54.456 54.840 0.143 0.000 0.833 215 L CB 1.000 43.164 42.059 0.176 0.000 1.170 215 L HN 0.669 nan 8.230 nan 0.000 0.442 216 A N 3.661 126.479 122.820 -0.003 0.000 2.310 216 A HA 0.752 5.076 4.320 0.007 0.000 0.299 216 A C 0.125 177.693 177.584 -0.028 0.000 1.147 216 A CA -0.449 51.564 52.037 -0.040 0.000 0.818 216 A CB 1.067 20.027 19.000 -0.067 0.000 1.096 216 A HN 0.755 nan 8.150 nan 0.000 0.495 217 A N 2.459 125.259 122.820 -0.034 0.000 2.327 217 A HA 0.622 4.946 4.320 0.007 0.000 0.283 217 A C 0.622 178.189 177.584 -0.029 0.000 1.127 217 A CA -0.320 51.702 52.037 -0.026 0.000 0.810 217 A CB 0.296 19.276 19.000 -0.032 0.000 1.066 217 A HN 0.865 nan 8.150 nan 0.000 0.492 218 M N 0.976 120.563 119.600 -0.022 0.000 3.046 218 M HA 0.359 4.843 4.480 0.007 0.000 0.215 218 M C -0.532 175.758 176.300 -0.016 0.000 1.815 218 M CA 0.832 56.118 55.300 -0.024 0.000 1.316 218 M CB 0.215 32.799 32.600 -0.027 0.000 1.187 218 M HN 0.504 nan 8.290 nan 0.000 0.595 219 V N 0.983 120.891 119.914 -0.010 0.000 2.885 219 V HA 0.215 4.339 4.120 0.007 0.000 0.254 219 V C -1.769 174.324 176.094 -0.001 0.000 1.772 219 V CA -1.091 61.205 62.300 -0.006 0.000 0.915 219 V CB 2.025 33.844 31.823 -0.005 0.000 1.342 219 V HN 0.654 nan 8.190 nan 0.000 0.459 220 D N 2.655 123.055 120.400 0.001 0.000 10.746 220 D HA -0.117 4.527 4.640 0.007 0.000 0.347 220 D C -0.067 176.236 176.300 0.005 0.000 3.135 220 D CA 0.932 54.935 54.000 0.005 0.000 2.657 220 D CB -0.097 40.709 40.800 0.011 0.000 1.219 220 D HN 2.056 nan 8.370 nan 0.000 0.943 221 I N -2.979 117.595 120.570 0.007 0.000 8.603 221 I HA -0.250 3.924 4.170 0.007 0.000 0.126 221 I C 0.666 176.782 176.117 -0.002 0.000 1.853 221 I CA 0.748 62.052 61.300 0.006 0.000 2.050 221 I CB -1.730 36.279 38.000 0.015 0.000 3.850 221 I HN 0.496 nan 8.210 nan 0.000 0.173 222 T N 3.750 118.301 114.554 -0.005 0.000 4.893 222 T HA 0.261 4.615 4.350 0.007 0.000 0.358 222 T C 1.517 176.205 174.700 -0.020 0.000 1.100 222 T CA 0.593 62.686 62.100 -0.012 0.000 0.912 222 T CB -0.317 68.544 68.868 -0.012 0.000 1.794 222 T HN 0.977 nan 8.240 nan 0.000 0.457 223 T N -0.671 113.868 114.554 -0.026 0.000 4.128 223 T HA 0.079 4.433 4.350 0.007 0.000 0.196 223 T C 1.484 176.169 174.700 -0.026 0.000 0.785 223 T CA 0.982 63.060 62.100 -0.037 0.000 2.485 223 T CB -0.769 68.071 68.868 -0.046 0.000 1.654 223 T HN 0.629 nan 8.240 nan 0.000 0.306 224 E N 1.133 121.318 120.200 -0.025 0.000 2.965 224 E HA -0.414 3.940 4.350 0.007 0.000 0.215 224 E C 1.684 178.283 176.600 -0.001 0.000 0.862 224 E CA 2.607 58.999 56.400 -0.013 0.000 1.372 224 E CB -1.265 28.430 29.700 -0.008 0.000 1.425 224 E HN 0.668 nan 8.360 nan 0.000 0.458 225 E N -0.812 119.390 120.200 0.003 0.000 2.571 225 E HA -0.281 4.073 4.350 0.007 0.000 0.249 225 E C 1.941 178.556 176.600 0.025 0.000 1.061 225 E CA 2.256 58.663 56.400 0.012 0.000 1.264 225 E CB -0.978 28.727 29.700 0.009 0.000 1.145 225 E HN 0.409 nan 8.360 nan 0.000 0.484 226 L N 0.542 121.776 121.223 0.019 0.000 2.072 226 L HA -0.055 4.289 4.340 0.007 0.000 0.205 226 L C 2.106 179.004 176.870 0.047 0.000 1.079 226 L CA 1.883 56.744 54.840 0.035 0.000 0.752 226 L CB -0.428 41.639 42.059 0.014 0.000 0.906 226 L HN 0.043 nan 8.230 nan 0.000 0.436 227 K N -0.621 119.781 120.400 0.002 0.000 2.063 227 K HA -0.267 4.057 4.320 0.007 0.000 0.208 227 K C 2.177 178.834 176.600 0.095 0.000 1.048 227 K CA 1.973 58.260 56.287 -0.000 0.000 0.928 227 K CB -0.103 32.365 32.500 -0.053 0.000 0.713 227 K HN 0.501 nan 8.250 nan 0.000 0.442 228 Q N 0.281 120.115 119.800 0.057 0.000 2.170 228 Q HA -0.177 4.167 4.340 0.007 0.000 0.203 228 Q C 2.055 178.091 176.000 0.059 0.000 0.976 228 Q CA 1.421 57.255 55.803 0.051 0.000 0.858 228 Q CB 0.167 28.921 28.738 0.027 0.000 0.907 228 Q HN 0.398 nan 8.270 nan 0.000 0.433 229 Q N -0.842 119.002 119.800 0.074 0.000 2.123 229 Q HA -0.153 4.191 4.340 0.007 0.000 0.199 229 Q C 1.810 177.864 176.000 0.090 0.000 0.966 229 Q CA 1.191 57.035 55.803 0.067 0.000 0.845 229 Q CB -0.113 28.671 28.738 0.075 0.000 0.907 229 Q HN 0.386 nan 8.270 nan 0.000 0.439 230 F N 2.282 122.220 119.950 -0.021 0.000 2.102 230 F HA -0.219 4.312 4.527 0.007 0.000 0.298 230 F C 1.532 177.282 175.800 -0.083 0.000 1.105 230 F CA 1.599 59.575 58.000 -0.040 0.000 1.239 230 F CB -0.104 38.867 39.000 -0.049 0.000 0.991 230 F HN 0.007 nan 8.300 nan 0.000 0.474 231 D N -0.159 120.313 120.400 0.119 0.000 2.219 231 D HA -0.177 4.467 4.640 0.007 0.000 0.205 231 D C 2.023 178.258 176.300 -0.110 0.000 0.970 231 D CA 1.134 55.112 54.000 -0.037 0.000 0.851 231 D CB -0.379 40.452 40.800 0.051 0.000 0.943 231 D HN 0.398 nan 8.370 nan 0.000 0.488 232 Q N 1.240 120.999 119.800 -0.068 0.000 2.123 232 Q HA -0.143 4.201 4.340 0.007 0.000 0.199 232 Q C 1.874 177.813 176.000 -0.102 0.000 0.966 232 Q CA 1.438 57.200 55.803 -0.068 0.000 0.845 232 Q CB -0.050 28.665 28.738 -0.037 0.000 0.907 232 Q HN 0.195 nan 8.270 nan 0.000 0.439 233 E N 0.070 120.202 120.200 -0.113 0.000 2.031 233 E HA -0.152 4.202 4.350 0.007 0.000 0.193 233 E C 1.802 178.284 176.600 -0.197 0.000 0.994 233 E CA 1.722 58.072 56.400 -0.083 0.000 0.800 233 E CB -0.416 29.243 29.700 -0.070 0.000 0.752 233 E HN 0.513 nan 8.360 nan 0.000 0.447 234 I N 0.642 120.999 120.570 -0.356 0.000 2.248 234 I HA -0.308 3.866 4.170 0.007 0.000 0.248 234 I C 2.628 178.604 176.117 -0.235 0.000 1.107 234 I CA 1.557 62.593 61.300 -0.440 0.000 1.373 234 I CB -0.339 37.327 38.000 -0.556 0.000 1.055 234 I HN 0.177 nan 8.210 nan 0.000 0.418 235 K N 0.843 121.151 120.400 -0.154 0.000 2.057 235 K HA -0.124 4.200 4.320 0.007 0.000 0.206 235 K C 2.045 178.601 176.600 -0.074 0.000 1.050 235 K CA 1.237 57.483 56.287 -0.068 0.000 0.935 235 K CB 0.104 32.569 32.500 -0.059 0.000 0.715 235 K HN 0.098 nan 8.250 nan 0.000 0.439 236 V N 1.272 121.084 119.914 -0.170 0.000 2.427 236 V HA -0.225 3.899 4.120 0.007 0.000 0.248 236 V C 2.422 178.386 176.094 -0.217 0.000 1.051 236 V CA 1.286 63.413 62.300 -0.289 0.000 1.048 236 V CB -0.312 31.233 31.823 -0.463 0.000 0.666 236 V HN 0.401 nan 8.190 nan 0.000 0.456 237 M N -0.165 119.328 119.600 -0.178 0.000 2.175 237 M HA -0.055 4.429 4.480 0.007 0.000 0.264 237 M C 2.409 178.846 176.300 0.227 0.000 1.063 237 M CA 1.933 57.197 55.300 -0.060 0.000 1.119 237 M CB -1.284 31.244 32.600 -0.121 0.000 1.377 237 M HN 0.410 nan 8.290 nan 0.000 0.415 238 A N 0.127 123.123 122.820 0.294 0.000 1.877 238 A HA -0.193 4.131 4.320 0.007 0.000 0.216 238 A C 2.282 179.971 177.584 0.176 0.000 1.186 238 A CA 1.839 54.101 52.037 0.375 0.000 0.620 238 A CB -0.541 18.651 19.000 0.320 0.000 0.822 238 A HN 0.426 nan 8.150 nan 0.000 0.443 239 K N -2.022 118.451 120.400 0.120 0.000 2.366 239 K HA 0.044 4.368 4.320 0.007 0.000 0.198 239 K C -0.606 176.089 176.600 0.159 0.000 1.044 239 K CA 0.475 56.833 56.287 0.118 0.000 0.973 239 K CB -0.067 32.511 32.500 0.130 0.000 0.767 239 K HN 0.471 nan 8.250 nan 0.000 0.475 240 C N 0.974 120.372 119.300 0.165 0.000 2.407 240 C HA 0.389 4.853 4.460 0.007 0.000 0.328 240 C C -1.133 173.975 174.990 0.197 0.000 1.137 240 C CA -1.024 58.181 59.018 0.312 0.000 1.390 240 C CB 0.754 28.610 27.740 0.193 0.000 1.989 240 C HN 0.297 nan 8.230 nan 0.000 0.432 241 Q N 2.773 122.671 119.800 0.163 0.000 2.330 241 Q HA 0.646 4.990 4.340 0.007 0.000 0.269 241 Q C -0.548 175.293 176.000 -0.265 0.000 1.022 241 Q CA -0.270 55.522 55.803 -0.019 0.000 0.796 241 Q CB 2.029 30.769 28.738 0.003 0.000 1.271 241 Q HN 0.849 nan 8.270 nan 0.000 0.450 242 H N 1.195 120.028 119.070 -0.394 0.000 3.094 242 H HA 0.109 4.669 4.556 0.006 0.000 0.346 242 H C -0.227 174.953 175.328 -0.247 0.000 1.238 242 H CA -0.291 55.438 56.048 -0.533 0.000 1.209 242 H CB 1.757 30.933 29.762 -0.977 0.000 1.911 242 H HN 0.805 nan 8.280 nan 0.000 0.540 243 E N 1.750 121.659 120.200 -0.484 0.000 2.219 243 E HA -0.182 4.172 4.350 0.007 0.000 0.198 243 E C 0.089 176.669 176.600 -0.033 0.000 0.998 243 E CA 1.376 57.629 56.400 -0.246 0.000 0.818 243 E CB 0.140 29.628 29.700 -0.353 0.000 0.741 243 E HN 0.439 nan 8.360 nan 0.000 0.477 244 N N -0.259 118.572 118.700 0.219 0.000 2.327 244 N HA 0.177 4.921 4.740 0.007 0.000 0.231 244 N C -0.871 174.735 175.510 0.159 0.000 1.130 244 N CA 0.027 53.197 53.050 0.200 0.000 0.845 244 N CB 0.566 39.175 38.487 0.203 0.000 1.073 244 N HN -0.057 nan 8.380 nan 0.000 0.496 245 L N 0.442 121.753 121.223 0.147 0.000 2.401 245 L HA 0.509 4.853 4.340 0.007 0.000 0.266 245 L C 0.168 177.125 176.870 0.145 0.000 0.991 245 L CA -1.502 53.443 54.840 0.175 0.000 0.818 245 L CB 1.839 43.978 42.059 0.133 0.000 1.321 245 L HN -0.100 nan 8.230 nan 0.000 0.413 246 V N -0.814 119.215 119.914 0.192 0.000 3.139 246 V HA 0.224 4.348 4.120 0.007 0.000 0.307 246 V C -0.018 176.205 176.094 0.215 0.000 1.095 246 V CA -0.316 62.071 62.300 0.145 0.000 1.160 246 V CB 0.999 32.833 31.823 0.018 0.000 1.003 246 V HN 0.935 nan 8.190 nan 0.000 0.489 247 E N 2.069 122.413 120.200 0.240 0.000 2.158 247 E HA 0.462 4.816 4.350 0.007 0.000 0.271 247 E C -1.287 175.532 176.600 0.365 0.000 0.911 247 E CA -1.024 55.529 56.400 0.255 0.000 0.767 247 E CB 1.752 31.552 29.700 0.167 0.000 1.120 247 E HN 0.793 nan 8.360 nan 0.000 0.405 248 L N 6.197 127.608 121.223 0.314 0.000 2.278 248 L HA 0.180 4.524 4.340 0.007 0.000 0.287 248 L C 0.223 177.260 176.870 0.278 0.000 1.072 248 L CA 0.384 55.280 54.840 0.094 0.000 0.819 248 L CB 0.621 42.532 42.059 -0.246 0.000 1.176 248 L HN 0.831 nan 8.230 nan 0.000 0.435 249 L N 4.426 125.748 121.223 0.166 0.000 2.249 249 L HA 0.370 4.714 4.340 0.007 0.000 0.207 249 L C 1.065 178.076 176.870 0.236 0.000 1.090 249 L CA 0.649 55.621 54.840 0.221 0.000 0.802 249 L CB -0.264 41.910 42.059 0.191 0.000 0.947 249 L HN 0.828 nan 8.230 nan 0.000 0.453 250 G N -0.963 107.925 108.800 0.146 0.000 2.430 250 G HA2 0.424 4.388 3.960 0.007 0.000 0.300 250 G HA3 0.424 4.388 3.960 0.007 0.000 0.300 250 G C -1.928 173.052 174.900 0.134 0.000 1.330 250 G CA -0.299 44.845 45.100 0.074 0.000 0.813 250 G HN -0.060 nan 8.290 nan 0.000 0.487 251 F N -2.036 118.073 119.950 0.265 0.000 2.773 251 F HA 0.890 5.420 4.527 0.006 0.000 0.314 251 F C -0.739 175.289 175.800 0.380 0.000 1.160 251 F CA -1.532 56.622 58.000 0.256 0.000 0.920 251 F CB 1.649 40.709 39.000 0.099 0.000 1.323 251 F HN 0.837 nan 8.300 nan 0.000 0.457 252 S N 0.113 116.308 115.700 0.826 0.000 2.776 252 S HA 0.516 4.990 4.470 0.007 0.000 0.284 252 S C -0.110 174.750 174.600 0.433 0.000 1.160 252 S CA 0.103 58.676 58.200 0.622 0.000 1.051 252 S CB 0.848 64.362 63.200 0.525 0.000 1.037 252 S HN 1.048 nan 8.310 nan 0.000 0.485 253 S N 2.521 118.420 115.700 0.331 0.000 2.483 253 S HA 0.092 4.566 4.470 0.007 0.000 0.221 253 S C 0.282 174.865 174.600 -0.029 0.000 1.030 253 S CA -0.004 58.173 58.200 -0.039 0.000 0.925 253 S CB -0.588 62.552 63.200 -0.100 0.000 0.795 253 S HN 0.825 nan 8.310 nan 0.000 0.511 254 D N 1.630 122.087 120.400 0.096 0.000 2.383 254 D HA 0.516 5.160 4.640 0.007 0.000 0.252 254 D C 0.928 177.257 176.300 0.048 0.000 1.166 254 D CA 0.691 54.737 54.000 0.076 0.000 0.879 254 D CB 0.336 41.215 40.800 0.131 0.000 1.164 254 D HN 0.440 nan 8.370 nan 0.000 0.462 255 G N 1.568 110.351 108.800 -0.028 0.000 2.464 255 G HA2 0.026 3.990 3.960 0.007 0.000 0.216 255 G HA3 0.026 3.990 3.960 0.007 0.000 0.216 255 G C -1.208 173.550 174.900 -0.237 0.000 1.186 255 G CA -0.149 44.869 45.100 -0.136 0.000 1.010 255 G HN 0.865 nan 8.290 nan 0.000 0.585 256 D N -0.103 120.046 120.400 -0.419 0.000 2.787 256 D HA 0.505 5.149 4.640 0.007 0.000 0.215 256 D C -1.173 174.848 176.300 -0.465 0.000 1.246 256 D CA 0.531 54.311 54.000 -0.366 0.000 0.798 256 D CB 1.857 42.519 40.800 -0.229 0.000 1.649 256 D HN 0.703 nan 8.370 nan 0.000 0.507 257 D N 2.280 122.469 120.400 -0.352 0.000 4.396 257 D HA -0.074 4.570 4.640 0.007 0.000 0.100 257 D C -0.279 175.928 176.300 -0.156 0.000 0.410 257 D CA -0.218 53.618 54.000 -0.274 0.000 0.588 257 D CB -1.055 39.528 40.800 -0.363 0.000 1.622 257 D HN 0.433 nan 8.370 nan 0.000 0.085 258 L N 0.355 121.479 121.223 -0.165 0.000 3.604 258 L HA -0.198 4.146 4.340 0.007 0.000 0.441 258 L C 0.617 177.590 176.870 0.171 0.000 1.182 258 L CA 0.907 55.687 54.840 -0.100 0.000 0.725 258 L CB -0.253 41.590 42.059 -0.360 0.000 0.985 258 L HN 0.327 nan 8.230 nan 0.000 0.791 259 C N 3.976 123.484 119.300 0.347 0.000 2.707 259 C HA 0.827 5.291 4.460 0.007 0.000 0.313 259 C C -0.020 175.255 174.990 0.475 0.000 1.209 259 C CA -0.898 58.374 59.018 0.423 0.000 1.635 259 C CB 1.443 29.445 27.740 0.436 0.000 2.206 259 C HN 0.597 nan 8.230 nan 0.000 0.485 260 L N 1.863 123.275 121.223 0.315 0.000 2.408 260 L HA 0.773 5.117 4.340 0.007 0.000 0.268 260 L C -0.852 176.006 176.870 -0.020 0.000 0.986 260 L CA -0.434 54.443 54.840 0.061 0.000 0.820 260 L CB 1.795 43.806 42.059 -0.080 0.000 1.303 260 L HN 0.409 nan 8.230 nan 0.000 0.411 261 V N 2.274 122.098 119.914 -0.151 0.000 2.555 261 V HA 0.540 4.664 4.120 0.007 0.000 0.302 261 V C -1.202 174.776 176.094 -0.195 0.000 1.038 261 V CA -0.732 61.549 62.300 -0.031 0.000 0.887 261 V CB 1.769 33.660 31.823 0.113 0.000 0.991 261 V HN 0.449 nan 8.190 nan 0.000 0.434 262 Y N 1.281 121.665 120.300 0.141 0.000 2.524 262 Y HA 0.550 5.104 4.550 0.007 0.000 0.347 262 Y C 0.160 176.133 175.900 0.122 0.000 1.005 262 Y CA -0.977 57.198 58.100 0.125 0.000 1.025 262 Y CB 1.980 40.499 38.460 0.098 0.000 1.275 262 Y HN 0.403 nan 8.280 nan 0.000 0.460 263 V N 2.686 122.767 119.914 0.278 0.000 2.928 263 V HA -0.206 3.918 4.120 0.007 0.000 0.307 263 V C -0.310 175.915 176.094 0.218 0.000 1.105 263 V CA 0.188 62.608 62.300 0.201 0.000 1.223 263 V CB -0.045 31.866 31.823 0.147 0.000 0.930 263 V HN 0.721 nan 8.190 nan 0.000 0.499 264 Y N 5.071 125.398 120.300 0.045 0.000 2.308 264 Y HA 0.501 5.055 4.550 0.007 0.000 0.329 264 Y C 0.053 175.942 175.900 -0.019 0.000 1.111 264 Y CA -1.009 57.094 58.100 0.005 0.000 1.179 264 Y CB 1.039 39.468 38.460 -0.052 0.000 1.201 264 Y HN 0.480 nan 8.280 nan 0.000 0.483 265 M N 8.625 127.859 119.600 -0.609 0.000 2.066 265 M HA 0.256 4.740 4.480 0.007 0.000 0.340 265 M C -2.215 173.478 176.300 -1.012 0.000 1.053 265 M CA -2.419 52.502 55.300 -0.632 0.000 0.983 265 M CB 0.987 33.390 32.600 -0.327 0.000 1.520 265 M HN 0.528 nan 8.290 nan 0.000 0.428 266 P HA 0.035 nan 4.420 nan 0.000 0.229 266 P C 0.581 177.681 177.300 -0.333 0.000 1.160 266 P CA 0.907 63.653 63.100 -0.589 0.000 0.777 266 P CB 0.395 31.927 31.700 -0.280 0.000 0.814 267 N N -0.601 117.882 118.700 -0.363 0.000 2.238 267 N HA 0.130 4.874 4.740 0.007 0.000 0.222 267 N C 1.046 176.461 175.510 -0.158 0.000 1.133 267 N CA 0.594 53.475 53.050 -0.282 0.000 0.854 267 N CB 0.554 38.730 38.487 -0.519 0.000 1.041 267 N HN 0.042 nan 8.380 nan 0.000 0.510 268 G N 1.460 110.157 108.800 -0.172 0.000 2.578 268 G HA2 -0.319 3.645 3.960 0.007 0.000 0.275 268 G HA3 -0.319 3.645 3.960 0.007 0.000 0.275 268 G C 0.030 174.887 174.900 -0.072 0.000 1.271 268 G CA 0.216 45.257 45.100 -0.098 0.000 0.941 268 G HN 0.449 nan 8.290 nan 0.000 0.564 269 S N -0.753 114.926 115.700 -0.036 0.000 2.632 269 S HA 0.516 4.990 4.470 0.007 0.000 0.271 269 S C 1.410 176.012 174.600 0.004 0.000 1.260 269 S CA 0.271 58.453 58.200 -0.030 0.000 1.010 269 S CB 1.705 64.892 63.200 -0.022 0.000 0.965 269 S HN 1.841 nan 8.310 nan 0.000 0.534 270 L N 2.169 123.395 121.223 0.006 0.000 2.131 270 L HA 0.052 4.396 4.340 0.007 0.000 0.210 270 L C 2.022 178.916 176.870 0.039 0.000 1.092 270 L CA 1.583 56.442 54.840 0.033 0.000 0.759 270 L CB -1.134 40.939 42.059 0.023 0.000 0.903 270 L HN 0.880 nan 8.230 nan 0.000 0.435 271 L N -0.490 120.752 121.223 0.032 0.000 2.012 271 L HA -0.223 4.121 4.340 0.007 0.000 0.210 271 L C 1.960 178.859 176.870 0.048 0.000 1.073 271 L CA 2.092 56.960 54.840 0.047 0.000 0.748 271 L CB -0.794 41.293 42.059 0.047 0.000 0.891 271 L HN 0.282 nan 8.230 nan 0.000 0.431 272 D N -0.992 119.433 120.400 0.042 0.000 2.183 272 D HA -0.091 4.553 4.640 0.007 0.000 0.203 272 D C 2.246 178.581 176.300 0.057 0.000 0.969 272 D CA 0.664 54.691 54.000 0.045 0.000 0.842 272 D CB -0.083 40.738 40.800 0.035 0.000 0.957 272 D HN 0.254 nan 8.370 nan 0.000 0.484 273 R N 0.197 120.738 120.500 0.069 0.000 2.119 273 R HA 0.097 4.441 4.340 0.007 0.000 0.222 273 R C 2.416 178.759 176.300 0.071 0.000 1.088 273 R CA 0.175 56.332 56.100 0.095 0.000 0.984 273 R CB -0.716 29.676 30.300 0.153 0.000 0.884 273 R HN 0.300 nan 8.270 nan 0.000 0.447 274 L N 1.119 122.377 121.223 0.059 0.000 2.141 274 L HA -0.092 4.252 4.340 0.007 0.000 0.209 274 L C 2.019 178.919 176.870 0.051 0.000 1.094 274 L CA 1.496 56.366 54.840 0.051 0.000 0.763 274 L CB -0.403 41.685 42.059 0.049 0.000 0.908 274 L HN 0.185 nan 8.230 nan 0.000 0.437 275 S N -2.170 113.561 115.700 0.051 0.000 2.593 275 S HA -0.039 4.435 4.470 0.007 0.000 0.217 275 S C 1.117 175.745 174.600 0.047 0.000 0.966 275 S CA -0.043 58.186 58.200 0.048 0.000 0.914 275 S CB -0.742 62.487 63.200 0.048 0.000 0.776 275 S HN 0.457 nan 8.310 nan 0.000 0.523 276 C N 0.996 120.327 119.300 0.051 0.000 4.165 276 C HA -0.167 4.297 4.460 0.007 0.000 0.299 276 C C 0.605 175.625 174.990 0.050 0.000 1.445 276 C CA -0.145 58.905 59.018 0.053 0.000 2.029 276 C CB -3.126 24.643 27.740 0.047 0.000 1.288 276 C HN 0.834 nan 8.230 nan 0.000 0.752 277 L N 1.753 123.006 121.223 0.049 0.000 2.578 277 L HA 0.186 4.530 4.340 0.007 0.000 0.279 277 L C 1.028 177.925 176.870 0.045 0.000 1.227 277 L CA 1.709 56.576 54.840 0.045 0.000 0.900 277 L CB 0.227 42.312 42.059 0.043 0.000 1.144 277 L HN 0.500 nan 8.230 nan 0.000 0.496 278 D N 3.522 123.946 120.400 0.041 0.000 3.012 278 D HA -0.212 4.432 4.640 0.007 0.000 0.222 278 D C 0.965 177.291 176.300 0.043 0.000 1.167 278 D CA 1.312 55.337 54.000 0.041 0.000 0.854 278 D CB -1.473 39.352 40.800 0.043 0.000 1.107 278 D HN 1.289 nan 8.370 nan 0.000 0.421 279 G N -0.639 108.187 108.800 0.043 0.000 2.136 279 G HA2 -0.291 3.673 3.960 0.007 0.000 0.242 279 G HA3 -0.291 3.673 3.960 0.007 0.000 0.242 279 G C 0.484 175.414 174.900 0.051 0.000 0.989 279 G CA 1.108 46.233 45.100 0.043 0.000 0.682 279 G HN 1.040 nan 8.290 nan 0.000 0.522 280 T N 0.148 114.738 114.554 0.061 0.000 2.932 280 T HA 0.525 4.879 4.350 0.007 0.000 0.312 280 T C -1.491 173.253 174.700 0.072 0.000 1.071 280 T CA -0.548 61.599 62.100 0.079 0.000 1.128 280 T CB 1.666 70.597 68.868 0.104 0.000 0.984 280 T HN 0.250 nan 8.240 nan 0.000 0.549 281 P HA 0.315 nan 4.420 nan 0.000 0.275 281 P C -2.572 174.751 177.300 0.039 0.000 1.228 281 P CA -1.569 61.562 63.100 0.051 0.000 0.786 281 P CB -0.800 30.928 31.700 0.046 0.000 0.927 282 P HA 0.073 nan 4.420 nan 0.000 0.265 282 P C -0.136 177.157 177.300 -0.012 0.000 1.187 282 P CA 0.334 63.446 63.100 0.019 0.000 0.766 282 P CB 0.240 31.954 31.700 0.023 0.000 0.820 283 L N 1.879 123.084 121.223 -0.031 0.000 2.410 283 L HA 0.127 4.471 4.340 0.007 0.000 0.273 283 L C 1.221 178.068 176.870 -0.038 0.000 1.152 283 L CA -0.176 54.603 54.840 -0.102 0.000 0.855 283 L CB 0.285 42.275 42.059 -0.116 0.000 1.129 283 L HN 0.482 nan 8.230 nan 0.000 0.463 284 S N 2.854 118.521 115.700 -0.055 0.000 2.600 284 S HA -0.023 4.451 4.470 0.007 0.000 0.265 284 S C 0.907 175.571 174.600 0.107 0.000 1.325 284 S CA -0.592 57.633 58.200 0.042 0.000 1.002 284 S CB 0.646 63.864 63.200 0.029 0.000 0.921 284 S HN 0.857 nan 8.310 nan 0.000 0.554 285 W N 1.965 123.264 121.300 -0.001 0.000 2.363 285 W HA -0.180 4.482 4.660 0.003 0.000 0.296 285 W C 2.004 178.526 176.519 0.006 0.000 1.212 285 W CA 1.822 59.168 57.345 0.001 0.000 1.260 285 W CB -0.560 28.908 29.460 0.013 0.000 1.131 285 W HN 0.955 nan 8.180 nan 0.000 0.530 286 H N 0.073 119.121 119.070 -0.037 0.000 2.321 286 H HA -0.181 4.378 4.556 0.004 0.000 0.300 286 H C 2.341 177.541 175.328 -0.213 0.000 1.087 286 H CA 2.004 57.970 56.048 -0.138 0.000 1.319 286 H CB -0.145 29.599 29.762 -0.031 0.000 1.379 286 H HN 0.039 nan 8.280 nan 0.000 0.501 287 M N 0.447 119.994 119.600 -0.089 0.000 2.117 287 M HA -0.157 4.327 4.480 0.007 0.000 0.262 287 M C 2.382 178.534 176.300 -0.246 0.000 1.065 287 M CA 1.229 56.417 55.300 -0.186 0.000 1.114 287 M CB -0.865 31.564 32.600 -0.285 0.000 1.361 287 M HN 0.264 nan 8.290 nan 0.000 0.408 288 R N -0.944 119.382 120.500 -0.290 0.000 2.103 288 R HA -0.181 4.163 4.340 0.007 0.000 0.242 288 R C 2.402 178.427 176.300 -0.457 0.000 1.142 288 R CA 1.718 57.615 56.100 -0.339 0.000 0.960 288 R CB -0.762 29.332 30.300 -0.344 0.000 0.858 288 R HN 0.391 nan 8.270 nan 0.000 0.439 289 C N 0.702 119.603 119.300 -0.665 0.000 2.432 289 C HA -0.123 4.341 4.460 0.007 0.000 0.277 289 C C 2.666 177.463 174.990 -0.321 0.000 1.249 289 C CA 0.922 59.592 59.018 -0.581 0.000 1.725 289 C CB -0.680 26.638 27.740 -0.704 0.000 2.028 289 C HN 0.523 nan 8.230 nan 0.000 0.477 290 K N 1.026 121.262 120.400 -0.273 0.000 2.057 290 K HA -0.132 4.192 4.320 0.007 0.000 0.207 290 K C 1.719 178.270 176.600 -0.083 0.000 1.049 290 K CA 1.823 58.023 56.287 -0.145 0.000 0.931 290 K CB -0.382 32.059 32.500 -0.097 0.000 0.714 290 K HN 0.461 nan 8.250 nan 0.000 0.440 291 I N 1.177 121.694 120.570 -0.088 0.000 2.286 291 I HA -0.234 3.940 4.170 0.007 0.000 0.248 291 I C 2.549 178.668 176.117 0.004 0.000 1.115 291 I CA 1.094 62.378 61.300 -0.026 0.000 1.392 291 I CB -0.353 37.631 38.000 -0.027 0.000 1.065 291 I HN 0.370 nan 8.210 nan 0.000 0.418 292 A N 0.255 123.054 122.820 -0.036 0.000 1.855 292 A HA -0.228 4.096 4.320 0.007 0.000 0.215 292 A C 2.262 179.923 177.584 0.129 0.000 1.191 292 A CA 1.381 53.446 52.037 0.046 0.000 0.613 292 A CB -0.622 18.328 19.000 -0.083 0.000 0.829 292 A HN 0.405 nan 8.150 nan 0.000 0.442 293 Q N -0.551 119.264 119.800 0.024 0.000 2.061 293 Q HA -0.132 4.212 4.340 0.007 0.000 0.204 293 Q C 2.226 178.239 176.000 0.022 0.000 0.984 293 Q CA 1.333 57.148 55.803 0.021 0.000 0.846 293 Q CB -0.577 28.147 28.738 -0.024 0.000 0.902 293 Q HN 0.686 nan 8.270 nan 0.000 0.421 294 G N 1.004 109.815 108.800 0.019 0.000 2.553 294 G HA2 -0.350 3.614 3.960 0.007 0.000 0.218 294 G HA3 -0.350 3.614 3.960 0.007 0.000 0.218 294 G C 1.515 176.427 174.900 0.019 0.000 1.195 294 G CA 1.306 46.423 45.100 0.028 0.000 0.779 294 G HN 0.465 nan 8.290 nan 0.000 0.577 295 A N 1.017 123.859 122.820 0.037 0.000 1.908 295 A HA 0.192 4.516 4.320 0.007 0.000 0.218 295 A C 2.842 180.288 177.584 -0.230 0.000 1.181 295 A CA 2.594 54.630 52.037 -0.003 0.000 0.627 295 A CB -0.853 18.258 19.000 0.186 0.000 0.818 295 A HN 0.997 nan 8.150 nan 0.000 0.445 296 A N 0.021 122.680 122.820 -0.269 0.000 1.933 296 A HA -0.183 4.141 4.320 0.007 0.000 0.218 296 A C 1.908 179.330 177.584 -0.270 0.000 1.175 296 A CA 1.828 53.584 52.037 -0.468 0.000 0.628 296 A CB -0.598 18.287 19.000 -0.192 0.000 0.814 296 A HN 0.544 nan 8.150 nan 0.000 0.444 297 N N 0.340 118.964 118.700 -0.127 0.000 2.142 297 N HA -0.088 4.656 4.740 0.007 0.000 0.186 297 N C 1.851 177.250 175.510 -0.184 0.000 1.023 297 N CA 1.455 54.461 53.050 -0.074 0.000 0.852 297 N CB -0.882 37.646 38.487 0.068 0.000 0.998 297 N HN 0.446 nan 8.380 nan 0.000 0.424 298 G N 1.673 110.385 108.800 -0.148 0.000 2.480 298 G HA2 -0.206 3.758 3.960 0.007 0.000 0.216 298 G HA3 -0.206 3.758 3.960 0.007 0.000 0.216 298 G C 1.599 176.399 174.900 -0.167 0.000 1.200 298 G CA 0.813 45.815 45.100 -0.163 0.000 0.782 298 G HN 0.290 nan 8.290 nan 0.000 0.554 299 I N 1.046 121.468 120.570 -0.248 0.000 2.151 299 I HA -0.273 3.901 4.170 0.007 0.000 0.243 299 I C 2.606 178.475 176.117 -0.413 0.000 1.080 299 I CA 1.629 62.710 61.300 -0.365 0.000 1.339 299 I CB -0.491 37.185 38.000 -0.541 0.000 1.039 299 I HN 0.191 nan 8.210 nan 0.000 0.409 300 N N 1.161 119.671 118.700 -0.316 0.000 2.061 300 N HA -0.286 4.458 4.740 0.007 0.000 0.193 300 N C 1.827 177.261 175.510 -0.126 0.000 1.030 300 N CA 1.705 54.633 53.050 -0.202 0.000 0.856 300 N CB -0.386 38.027 38.487 -0.123 0.000 1.023 300 N HN 0.314 nan 8.380 nan 0.000 0.424 301 F N 0.511 120.278 119.950 -0.304 0.000 2.171 301 F HA 0.017 4.548 4.527 0.006 0.000 0.300 301 F C 1.873 177.589 175.800 -0.140 0.000 1.090 301 F CA 0.976 58.816 58.000 -0.267 0.000 1.293 301 F CB -0.159 38.539 39.000 -0.504 0.000 1.013 301 F HN 0.071 nan 8.300 nan 0.000 0.486 302 L N -0.812 120.405 121.223 -0.009 0.000 2.017 302 L HA -0.256 4.088 4.340 0.007 0.000 0.208 302 L C 2.554 179.466 176.870 0.070 0.000 1.073 302 L CA 1.244 56.124 54.840 0.067 0.000 0.745 302 L CB -0.968 41.209 42.059 0.196 0.000 0.894 302 L HN 0.123 nan 8.230 nan 0.000 0.432 303 H N -0.080 118.922 119.070 -0.113 0.000 2.357 303 H HA -0.133 4.427 4.556 0.007 0.000 0.301 303 H C 2.176 177.306 175.328 -0.331 0.000 1.082 303 H CA 1.095 57.049 56.048 -0.158 0.000 1.342 303 H CB -0.246 29.457 29.762 -0.098 0.000 1.389 303 H HN 0.355 nan 8.280 nan 0.000 0.511 304 E N 0.221 120.279 120.200 -0.236 0.000 2.130 304 E HA -0.177 4.177 4.350 0.007 0.000 0.196 304 E C 0.892 177.098 176.600 -0.656 0.000 0.998 304 E CA 1.288 57.447 56.400 -0.402 0.000 0.806 304 E CB -0.134 29.367 29.700 -0.332 0.000 0.738 304 E HN 0.480 nan 8.360 nan 0.000 0.459 305 N N -0.535 117.806 118.700 -0.598 0.000 2.314 305 N HA 0.048 4.792 4.740 0.007 0.000 0.200 305 N C -1.009 174.173 175.510 -0.547 0.000 1.135 305 N CA 0.081 52.804 53.050 -0.544 0.000 0.835 305 N CB 0.231 38.422 38.487 -0.494 0.000 0.989 305 N HN 0.184 nan 8.380 nan 0.000 0.478 306 H N -1.744 117.124 119.070 -0.337 0.000 2.826 306 H HA -0.187 4.373 4.556 0.007 0.000 0.306 306 H C -0.845 174.241 175.328 -0.403 0.000 1.235 306 H CA 0.591 56.437 56.048 -0.337 0.000 1.150 306 H CB -2.245 27.329 29.762 -0.313 0.000 1.409 306 H HN 0.514 nan 8.280 nan 0.000 0.420 307 H N -0.499 118.593 119.070 0.037 0.000 2.538 307 H HA 0.539 5.099 4.556 0.006 0.000 0.353 307 H C 0.100 175.496 175.328 0.113 0.000 1.109 307 H CA -0.965 55.122 56.048 0.065 0.000 1.192 307 H CB 1.447 31.246 29.762 0.061 0.000 1.555 307 H HN 0.145 nan 8.280 nan 0.000 0.518 308 I N 1.987 122.694 120.570 0.227 0.000 2.354 308 I HA 0.081 4.255 4.170 0.007 0.000 0.292 308 I C 1.067 177.326 176.117 0.236 0.000 0.989 308 I CA -0.324 61.095 61.300 0.200 0.000 1.188 308 I CB 1.584 39.638 38.000 0.089 0.000 1.342 308 I HN 0.767 nan 8.210 nan 0.000 0.457 309 H N 6.165 125.355 119.070 0.200 0.000 2.299 309 H HA 0.032 4.592 4.556 0.007 0.000 0.302 309 H C 0.966 176.334 175.328 0.066 0.000 1.078 309 H CA 1.832 57.960 56.048 0.133 0.000 1.323 309 H CB 0.298 30.116 29.762 0.094 0.000 1.381 309 H HN 0.575 nan 8.280 nan 0.000 0.498 310 R N -1.240 119.422 120.500 0.269 0.000 3.840 310 R HA -0.173 4.171 4.340 0.007 0.000 0.464 310 R C -0.780 175.633 176.300 0.188 0.000 0.986 310 R CA 1.042 57.245 56.100 0.172 0.000 1.305 310 R CB -1.746 28.606 30.300 0.087 0.000 1.950 310 R HN 0.438 nan 8.270 nan 0.000 0.526 311 D N 0.347 120.965 120.400 0.363 0.000 3.220 311 D HA 0.209 4.853 4.640 0.007 0.000 0.309 311 D C -0.752 175.507 176.300 -0.070 0.000 1.276 311 D CA -0.259 53.830 54.000 0.147 0.000 0.736 311 D CB 0.278 41.134 40.800 0.094 0.000 1.304 311 D HN 0.018 nan 8.370 nan 0.000 0.582 312 I N 2.620 123.089 120.570 -0.169 0.000 2.352 312 I HA 0.278 4.452 4.170 0.007 0.000 0.290 312 I C 0.474 176.386 176.117 -0.342 0.000 1.036 312 I CA 0.032 61.129 61.300 -0.339 0.000 1.336 312 I CB 0.564 38.460 38.000 -0.174 0.000 1.407 312 I HN 0.236 nan 8.210 nan 0.000 0.497 313 K N 2.554 122.692 120.400 -0.436 0.000 2.597 313 K HA 0.397 4.721 4.320 0.007 0.000 0.282 313 K C 0.070 176.465 176.600 -0.341 0.000 0.975 313 K CA -0.734 55.096 56.287 -0.762 0.000 0.867 313 K CB 1.009 32.766 32.500 -1.239 0.000 1.465 313 K HN 0.129 nan 8.250 nan 0.000 0.417 314 S N 0.393 115.996 115.700 -0.161 0.000 2.383 314 S HA -0.206 4.268 4.470 0.007 0.000 0.229 314 S C 1.836 176.397 174.600 -0.064 0.000 1.030 314 S CA 1.836 60.015 58.200 -0.034 0.000 1.002 314 S CB -0.544 62.697 63.200 0.068 0.000 0.829 314 S HN 0.665 nan 8.310 nan 0.000 0.467 315 A N 1.783 124.551 122.820 -0.087 0.000 2.076 315 A HA -0.089 4.235 4.320 0.007 0.000 0.220 315 A C 1.559 179.067 177.584 -0.126 0.000 1.160 315 A CA 1.326 53.317 52.037 -0.076 0.000 0.653 315 A CB -0.299 18.675 19.000 -0.042 0.000 0.801 315 A HN 0.451 nan 8.150 nan 0.000 0.455 316 N N -0.529 118.061 118.700 -0.183 0.000 2.235 316 N HA 0.233 4.977 4.740 0.007 0.000 0.209 316 N C -0.413 174.977 175.510 -0.200 0.000 1.122 316 N CA 0.160 53.075 53.050 -0.225 0.000 0.845 316 N CB 0.406 38.730 38.487 -0.271 0.000 1.004 316 N HN 0.445 nan 8.380 nan 0.000 0.499 317 I N 1.830 122.318 120.570 -0.136 0.000 2.328 317 I HA 0.258 4.432 4.170 0.007 0.000 0.287 317 I C -0.071 176.003 176.117 -0.072 0.000 1.012 317 I CA -0.365 60.883 61.300 -0.086 0.000 1.195 317 I CB 1.053 39.030 38.000 -0.037 0.000 1.350 317 I HN -0.273 nan 8.210 nan 0.000 0.464 318 L N 6.767 127.941 121.223 -0.082 0.000 2.358 318 L HA 0.639 4.983 4.340 0.007 0.000 0.268 318 L C -0.563 176.264 176.870 -0.072 0.000 1.032 318 L CA -0.976 53.808 54.840 -0.093 0.000 0.805 318 L CB 1.937 43.915 42.059 -0.135 0.000 1.253 318 L HN 0.448 nan 8.230 nan 0.000 0.452 319 L N 1.288 122.450 121.223 -0.102 0.000 2.439 319 L HA 0.294 4.638 4.340 0.007 0.000 0.270 319 L C -0.748 175.994 176.870 -0.212 0.000 0.972 319 L CA -0.838 53.944 54.840 -0.096 0.000 0.836 319 L CB 1.987 44.033 42.059 -0.022 0.000 1.255 319 L HN 0.594 nan 8.230 nan 0.000 0.404 320 D N 1.338 121.625 120.400 -0.189 0.000 2.414 320 D HA 0.047 4.691 4.640 0.007 0.000 0.251 320 D C 0.881 176.986 176.300 -0.324 0.000 1.252 320 D CA -0.339 53.523 54.000 -0.230 0.000 0.999 320 D CB 0.811 41.530 40.800 -0.135 0.000 1.093 320 D HN 0.507 nan 8.370 nan 0.000 0.515 321 E N 0.340 120.384 120.200 -0.259 0.000 2.136 321 E HA -0.199 4.155 4.350 0.007 0.000 0.208 321 E C 1.572 178.016 176.600 -0.260 0.000 1.035 321 E CA 2.513 58.766 56.400 -0.245 0.000 0.838 321 E CB -0.702 28.932 29.700 -0.111 0.000 0.748 321 E HN 0.561 nan 8.360 nan 0.000 0.459 322 A N -0.792 121.955 122.820 -0.123 0.000 2.337 322 A HA 0.312 4.636 4.320 0.007 0.000 0.227 322 A C -0.039 177.665 177.584 0.201 0.000 1.259 322 A CA -0.228 51.835 52.037 0.043 0.000 0.870 322 A CB -0.653 18.385 19.000 0.062 0.000 0.927 322 A HN 0.325 nan 8.150 nan 0.000 0.497 323 F N -1.302 118.630 119.950 -0.030 0.000 3.018 323 F HA -0.189 4.343 4.527 0.009 0.000 0.287 323 F C 0.574 176.354 175.800 -0.033 0.000 0.813 323 F CA 0.697 58.678 58.000 -0.032 0.000 1.209 323 F CB -2.520 36.466 39.000 -0.023 0.000 1.321 323 F HN 0.112 nan 8.300 nan 0.000 0.477 324 T N 1.234 115.844 114.554 0.093 0.000 2.853 324 T HA 0.485 4.839 4.350 0.007 0.000 0.298 324 T C 0.635 175.354 174.700 0.031 0.000 0.978 324 T CA 0.315 62.443 62.100 0.046 0.000 1.152 324 T CB 0.977 69.848 68.868 0.006 0.000 0.914 324 T HN 0.507 nan 8.240 nan 0.000 0.539 325 A N 4.771 127.613 122.820 0.037 0.000 2.409 325 A HA 0.457 4.781 4.320 0.007 0.000 0.262 325 A C 0.314 177.909 177.584 0.017 0.000 1.113 325 A CA -0.309 51.745 52.037 0.027 0.000 0.790 325 A CB 0.281 19.302 19.000 0.035 0.000 1.046 325 A HN 0.797 nan 8.150 nan 0.000 0.496 326 K N 2.640 123.040 120.400 0.000 0.000 2.443 326 K HA 0.425 4.749 4.320 0.007 0.000 0.252 326 K C -1.051 175.549 176.600 -0.001 0.000 0.933 326 K CA -0.776 55.520 56.287 0.015 0.000 0.792 326 K CB 1.841 34.343 32.500 0.003 0.000 1.185 326 K HN 0.531 nan 8.250 nan 0.000 0.425 327 I N 2.613 123.209 120.570 0.044 0.000 2.529 327 I HA 0.112 4.286 4.170 0.007 0.000 0.284 327 I C 0.872 176.996 176.117 0.011 0.000 1.082 327 I CA 0.226 61.529 61.300 0.006 0.000 1.406 327 I CB 0.623 38.665 38.000 0.070 0.000 1.405 327 I HN 0.714 nan 8.210 nan 0.000 0.548 328 S N 3.681 119.214 115.700 -0.279 0.000 2.697 328 S HA 0.600 5.074 4.470 0.007 0.000 0.289 328 S C -0.765 173.349 174.600 -0.811 0.000 1.149 328 S CA -0.760 57.135 58.200 -0.509 0.000 0.850 328 S CB 2.407 65.382 63.200 -0.374 0.000 1.151 328 S HN 0.675 nan 8.310 nan 0.000 0.491 329 D N -0.288 119.619 120.400 -0.821 0.000 4.248 329 D HA -0.140 4.504 4.640 0.007 0.000 0.248 329 D C -0.924 174.877 176.300 -0.832 0.000 1.056 329 D CA 0.308 53.930 54.000 -0.631 0.000 1.191 329 D CB -1.357 39.176 40.800 -0.445 0.000 0.870 329 D HN 0.533 nan 8.370 nan 0.000 0.410 330 F N 0.187 120.002 119.950 -0.225 0.000 2.639 330 F HA 0.355 4.885 4.527 0.006 0.000 0.302 330 F C 2.311 177.968 175.800 -0.237 0.000 1.097 330 F CA 0.088 57.906 58.000 -0.303 0.000 1.294 330 F CB 0.642 39.512 39.000 -0.217 0.000 1.027 330 F HN 0.345 nan 8.300 nan 0.000 0.550 331 G N 0.363 109.110 108.800 -0.089 0.000 2.470 331 G HA2 -0.117 3.847 3.960 0.007 0.000 0.220 331 G HA3 -0.117 3.847 3.960 0.007 0.000 0.220 331 G C 1.290 176.161 174.900 -0.049 0.000 1.121 331 G CA 0.672 45.743 45.100 -0.047 0.000 0.766 331 G HN 0.411 nan 8.290 nan 0.000 0.553 332 L N 0.250 121.419 121.223 -0.090 0.000 2.808 332 L HA 0.428 4.772 4.340 0.007 0.000 0.246 332 L C 1.378 178.211 176.870 -0.061 0.000 1.153 332 L CA -0.567 54.239 54.840 -0.057 0.000 0.956 332 L CB 0.319 42.353 42.059 -0.042 0.000 1.270 332 L HN 0.134 nan 8.230 nan 0.000 0.528 333 A N 1.196 123.959 122.820 -0.094 0.000 2.520 333 A HA 0.393 4.717 4.320 0.007 0.000 0.235 333 A C 0.148 177.732 177.584 0.001 0.000 1.065 333 A CA 0.317 52.320 52.037 -0.056 0.000 0.764 333 A CB 0.220 19.174 19.000 -0.076 0.000 1.002 333 A HN 0.227 nan 8.150 nan 0.000 0.502 334 R N 0.564 121.101 120.500 0.062 0.000 2.750 334 R HA 0.577 4.921 4.340 0.007 0.000 0.281 334 R C -0.189 176.217 176.300 0.177 0.000 0.972 334 R CA -0.360 55.794 56.100 0.090 0.000 0.912 334 R CB 1.919 32.253 30.300 0.056 0.000 1.187 334 R HN 0.887 nan 8.270 nan 0.000 0.464 335 A N 1.737 124.661 122.820 0.172 0.000 2.488 335 A HA 0.270 4.594 4.320 0.007 0.000 0.249 335 A C 0.397 178.005 177.584 0.039 0.000 1.083 335 A CA -0.041 52.071 52.037 0.126 0.000 0.768 335 A CB 0.060 19.101 19.000 0.068 0.000 1.017 335 A HN 0.757 nan 8.150 nan 0.000 0.496 336 S N 2.054 117.758 115.700 0.006 0.000 2.690 336 S HA 0.627 5.101 4.470 0.007 0.000 0.291 336 S C -0.580 173.980 174.600 -0.067 0.000 1.138 336 S CA -0.890 57.299 58.200 -0.019 0.000 1.013 336 S CB 1.191 64.377 63.200 -0.024 0.000 1.053 336 S HN 0.678 nan 8.310 nan 0.000 0.539 337 E N 0.735 120.892 120.200 -0.072 0.000 2.145 337 E HA 0.255 4.609 4.350 0.007 0.000 0.270 337 E C 0.284 176.799 176.600 -0.141 0.000 0.906 337 E CA -0.845 55.478 56.400 -0.128 0.000 0.761 337 E CB 1.841 31.489 29.700 -0.086 0.000 1.116 337 E HN 0.746 nan 8.360 nan 0.000 0.408 338 K N 2.838 123.073 120.400 -0.275 0.000 2.017 338 K HA -0.240 4.084 4.320 0.007 0.000 0.229 338 K C -0.152 176.248 176.600 -0.334 0.000 1.004 338 K CA 2.047 58.107 56.287 -0.378 0.000 0.991 338 K CB -0.136 31.986 32.500 -0.630 0.000 0.773 338 K HN 0.498 nan 8.250 nan 0.000 0.453 339 F N -3.565 116.362 119.950 -0.039 0.000 2.588 339 F HA 0.617 5.148 4.527 0.006 0.000 0.314 339 F C -0.077 175.703 175.800 -0.035 0.000 1.134 339 F CA -0.449 57.532 58.000 -0.031 0.000 0.961 339 F CB 1.935 40.922 39.000 -0.022 0.000 1.239 339 F HN 0.062 nan 8.300 nan 0.000 0.448 340 A N 1.803 124.706 122.820 0.139 0.000 1.609 340 A HA 0.613 4.937 4.320 0.007 0.000 0.215 340 A C -0.291 177.327 177.584 0.057 0.000 1.796 340 A CA 0.353 52.432 52.037 0.070 0.000 1.303 340 A CB 0.666 19.672 19.000 0.009 0.000 1.240 340 A HN 0.763 nan 8.150 nan 0.000 0.429 341 Q N -1.466 118.361 119.800 0.045 0.000 2.939 341 Q HA 0.278 4.622 4.340 0.007 0.000 0.274 341 Q C -1.563 174.449 176.000 0.020 0.000 0.941 341 Q CA -0.213 55.607 55.803 0.029 0.000 0.824 341 Q CB 0.758 29.507 28.738 0.018 0.000 1.779 341 Q HN 0.250 nan 8.270 nan 0.000 0.470 342 T N 1.432 115.994 114.554 0.014 0.000 2.738 342 T HA 0.156 4.510 4.350 0.007 0.000 0.277 342 T C -0.404 174.299 174.700 0.006 0.000 0.981 342 T CA 0.289 62.394 62.100 0.009 0.000 1.211 342 T CB -0.233 68.637 68.868 0.004 0.000 0.932 342 T HN 0.264 nan 8.240 nan 0.000 0.522 343 V N 6.439 126.357 119.914 0.006 0.000 2.472 343 V HA 0.442 4.566 4.120 0.007 0.000 0.290 343 V C 0.339 176.435 176.094 0.005 0.000 1.037 343 V CA -0.710 61.592 62.300 0.005 0.000 0.908 343 V CB 1.528 33.353 31.823 0.004 0.000 0.985 343 V HN 0.781 nan 8.190 nan 0.000 0.454 348 I N 3.237 123.815 120.570 0.013 0.000 2.452 348 I HA 0.274 4.448 4.170 0.007 0.000 0.287 348 I C 0.649 176.779 176.117 0.022 0.000 1.079 348 I CA -0.423 60.886 61.300 0.016 0.000 1.387 348 I CB 0.891 38.899 38.000 0.013 0.000 1.404 348 I HN 0.286 nan 8.210 nan 0.000 0.522 349 V N 3.198 123.128 119.914 0.027 0.000 3.001 349 V HA 1.120 5.244 4.120 0.007 0.000 0.314 349 V C 0.057 176.177 176.094 0.043 0.000 1.099 349 V CA -0.149 62.171 62.300 0.033 0.000 0.989 349 V CB 1.354 33.194 31.823 0.029 0.000 1.040 349 V HN 1.063 nan 8.190 nan 0.000 0.434 350 G N 1.094 109.925 108.800 0.050 0.000 2.346 350 G HA2 0.357 4.321 3.960 0.007 0.000 0.294 350 G HA3 0.357 4.321 3.960 0.007 0.000 0.294 350 G C -0.703 174.242 174.900 0.075 0.000 1.294 350 G CA -0.203 44.935 45.100 0.064 0.000 0.962 350 G HN 1.208 nan 8.290 nan 0.000 0.508 351 T N 0.631 115.248 114.554 0.105 0.000 2.791 351 T HA 0.514 4.868 4.350 0.007 0.000 0.288 351 T C 1.767 176.588 174.700 0.201 0.000 0.999 351 T CA 0.597 62.786 62.100 0.149 0.000 0.952 351 T CB 1.352 70.314 68.868 0.156 0.000 0.938 351 T HN 1.405 nan 8.240 nan 0.000 0.444 352 T N 1.227 115.861 114.554 0.134 0.000 2.759 352 T HA -0.162 4.192 4.350 0.007 0.000 0.269 352 T C 2.245 177.000 174.700 0.093 0.000 1.042 352 T CA 1.204 63.361 62.100 0.095 0.000 1.140 352 T CB -0.357 68.543 68.868 0.053 0.000 0.864 352 T HN 0.572 nan 8.240 nan 0.000 0.455 353 A N -0.161 122.708 122.820 0.083 0.000 2.121 353 A HA 0.138 4.462 4.320 0.007 0.000 0.218 353 A C 1.602 179.081 177.584 -0.174 0.000 1.154 353 A CA 0.799 52.800 52.037 -0.060 0.000 0.679 353 A CB -0.819 18.095 19.000 -0.144 0.000 0.795 353 A HN 0.771 nan 8.150 nan 0.000 0.458 354 Y N -1.821 118.528 120.300 0.082 0.000 2.481 354 Y HA 0.412 4.966 4.550 0.006 0.000 0.247 354 Y C 0.706 176.719 175.900 0.188 0.000 1.151 354 Y CA -0.407 57.768 58.100 0.124 0.000 1.238 354 Y CB 0.085 38.596 38.460 0.085 0.000 1.179 354 Y HN 0.114 nan 8.280 nan 0.000 0.524 355 M N 0.772 120.514 119.600 0.236 0.000 2.216 355 M HA 0.469 4.953 4.480 0.007 0.000 0.356 355 M C 0.415 176.652 176.300 -0.106 0.000 1.205 355 M CA -0.538 54.828 55.300 0.110 0.000 1.122 355 M CB 0.976 33.611 32.600 0.059 0.000 1.571 355 M HN 0.191 nan 8.290 nan 0.000 0.464 356 A N 4.722 127.377 122.820 -0.274 0.000 2.406 356 A HA 0.285 4.609 4.320 0.007 0.000 0.243 356 A C -1.835 175.481 177.584 -0.447 0.000 1.082 356 A CA -1.161 50.404 52.037 -0.787 0.000 0.786 356 A CB -0.498 18.243 19.000 -0.431 0.000 1.029 356 A HN 0.646 nan 8.150 nan 0.000 0.495 357 P HA -0.211 nan 4.420 nan 0.000 0.215 357 P C 1.300 178.525 177.300 -0.125 0.000 1.157 357 P CA 1.718 64.697 63.100 -0.201 0.000 0.874 357 P CB 0.031 31.645 31.700 -0.144 0.000 0.790 358 E N 0.220 120.350 120.200 -0.116 0.000 2.268 358 E HA -0.100 4.254 4.350 0.007 0.000 0.195 358 E C 1.714 178.286 176.600 -0.046 0.000 0.995 358 E CA 1.503 57.867 56.400 -0.060 0.000 0.836 358 E CB -1.026 28.651 29.700 -0.038 0.000 0.763 358 E HN 0.177 nan 8.360 nan 0.000 0.491 359 A N 1.429 124.213 122.820 -0.060 0.000 1.975 359 A HA 0.118 4.442 4.320 0.007 0.000 0.215 359 A C 2.390 179.962 177.584 -0.020 0.000 1.170 359 A CA 0.450 52.471 52.037 -0.026 0.000 0.656 359 A CB -0.534 18.459 19.000 -0.011 0.000 0.821 359 A HN 0.223 nan 8.150 nan 0.000 0.449 360 L N -0.960 120.240 121.223 -0.038 0.000 2.265 360 L HA -0.114 4.230 4.340 0.007 0.000 0.215 360 L C 2.254 179.114 176.870 -0.016 0.000 1.117 360 L CA 1.064 55.889 54.840 -0.024 0.000 0.782 360 L CB -0.218 41.820 42.059 -0.036 0.000 0.914 360 L HN 0.320 nan 8.230 nan 0.000 0.441 361 R N -0.848 119.641 120.500 -0.019 0.000 2.397 361 R HA 0.253 4.597 4.340 0.007 0.000 0.241 361 R C 1.072 177.368 176.300 -0.007 0.000 0.914 361 R CA 0.553 56.646 56.100 -0.013 0.000 1.071 361 R CB 0.808 31.098 30.300 -0.015 0.000 1.116 361 R HN 0.296 nan 8.270 nan 0.000 0.524 362 G N 1.412 110.209 108.800 -0.005 0.000 2.192 362 G HA2 -0.254 3.710 3.960 0.007 0.000 0.193 362 G HA3 -0.254 3.710 3.960 0.007 0.000 0.193 362 G C -0.168 174.734 174.900 0.002 0.000 0.999 362 G CA -0.249 44.851 45.100 0.001 0.000 0.659 362 G HN 0.365 nan 8.290 nan 0.000 0.503 363 E N 0.162 120.362 120.200 -0.001 0.000 2.349 363 E HA 0.625 4.979 4.350 0.007 0.000 0.265 363 E C -0.231 176.373 176.600 0.007 0.000 1.064 363 E CA -0.701 55.699 56.400 0.001 0.000 0.886 363 E CB 0.549 30.247 29.700 -0.004 0.000 1.036 363 E HN 0.268 nan 8.360 nan 0.000 0.413 364 I N 3.599 124.175 120.570 0.010 0.000 2.448 364 I HA 0.233 4.407 4.170 0.007 0.000 0.281 364 I C -0.541 175.583 176.117 0.011 0.000 1.027 364 I CA -0.331 60.979 61.300 0.016 0.000 1.111 364 I CB 1.882 39.893 38.000 0.017 0.000 1.236 364 I HN 0.462 nan 8.210 nan 0.000 0.452 365 T N 5.459 120.021 114.554 0.013 0.000 2.923 365 T HA 0.419 4.773 4.350 0.007 0.000 0.311 365 T C -2.357 172.336 174.700 -0.012 0.000 1.183 365 T CA -1.655 60.444 62.100 -0.001 0.000 1.020 365 T CB 2.149 71.021 68.868 0.006 0.000 1.165 365 T HN 0.132 nan 8.240 nan 0.000 0.482 366 P HA 0.006 nan 4.420 nan 0.000 0.221 366 P C 0.995 178.300 177.300 0.010 0.000 1.145 366 P CA 0.981 63.960 63.100 -0.202 0.000 0.795 366 P CB 0.093 31.495 31.700 -0.497 0.000 0.775 367 K N -0.658 119.762 120.400 0.034 0.000 2.209 367 K HA -0.060 4.264 4.320 0.007 0.000 0.204 367 K C 2.126 178.809 176.600 0.139 0.000 1.048 367 K CA 1.304 57.646 56.287 0.092 0.000 0.940 367 K CB -0.409 32.130 32.500 0.066 0.000 0.729 367 K HN 0.097 nan 8.250 nan 0.000 0.451 368 S N 1.260 117.029 115.700 0.116 0.000 2.383 368 S HA -0.123 4.351 4.470 0.007 0.000 0.227 368 S C 1.260 175.984 174.600 0.207 0.000 1.026 368 S CA 1.264 59.545 58.200 0.135 0.000 0.981 368 S CB -0.205 63.043 63.200 0.080 0.000 0.818 368 S HN 0.275 nan 8.310 nan 0.000 0.472 369 D N 1.701 122.227 120.400 0.211 0.000 2.123 369 D HA -0.081 4.563 4.640 0.007 0.000 0.196 369 D C 1.886 178.327 176.300 0.234 0.000 0.992 369 D CA 0.791 54.928 54.000 0.228 0.000 0.833 369 D CB -0.311 40.669 40.800 0.300 0.000 0.954 369 D HN 0.246 nan 8.370 nan 0.000 0.455 370 I N 0.259 120.976 120.570 0.245 0.000 2.163 370 I HA -0.288 3.886 4.170 0.007 0.000 0.243 370 I C 2.328 178.598 176.117 0.256 0.000 1.085 370 I CA 1.065 62.504 61.300 0.231 0.000 1.347 370 I CB -1.343 36.774 38.000 0.195 0.000 1.044 370 I HN 0.107 nan 8.210 nan 0.000 0.408 371 Y N 1.944 122.326 120.300 0.138 0.000 2.097 371 Y HA -0.313 4.242 4.550 0.008 0.000 0.282 371 Y C 2.987 178.961 175.900 0.124 0.000 1.152 371 Y CA 2.421 60.586 58.100 0.109 0.000 1.136 371 Y CB -0.227 38.286 38.460 0.089 0.000 0.975 371 Y HN 0.061 nan 8.280 nan 0.000 0.498 372 S N 0.203 116.135 115.700 0.386 0.000 2.374 372 S HA -0.275 4.199 4.470 0.007 0.000 0.227 372 S C 1.792 176.547 174.600 0.259 0.000 1.037 372 S CA 1.631 60.032 58.200 0.334 0.000 1.024 372 S CB -0.899 62.470 63.200 0.283 0.000 0.861 372 S HN 0.612 nan 8.310 nan 0.000 0.456 373 F N 1.991 121.975 119.950 0.056 0.000 2.216 373 F HA -0.063 4.468 4.527 0.006 0.000 0.300 373 F C 2.301 178.087 175.800 -0.024 0.000 1.085 373 F CA 0.981 58.983 58.000 0.003 0.000 1.326 373 F CB -0.537 38.452 39.000 -0.019 0.000 1.027 373 F HN 0.288 nan 8.300 nan 0.000 0.497 374 G N -0.226 108.530 108.800 -0.074 0.000 2.422 374 G HA2 -0.230 3.734 3.960 0.007 0.000 0.218 374 G HA3 -0.230 3.734 3.960 0.007 0.000 0.218 374 G C 1.639 176.379 174.900 -0.266 0.000 1.146 374 G CA 1.139 46.091 45.100 -0.246 0.000 0.769 374 G HN 0.314 nan 8.290 nan 0.000 0.547 375 V N 0.651 120.449 119.914 -0.194 0.000 2.295 375 V HA -0.182 3.942 4.120 0.007 0.000 0.246 375 V C 3.027 179.070 176.094 -0.084 0.000 1.049 375 V CA 1.493 63.703 62.300 -0.150 0.000 1.024 375 V CB -0.609 31.150 31.823 -0.106 0.000 0.648 375 V HN 0.247 nan 8.190 nan 0.000 0.447 376 V N 0.181 120.098 119.914 0.004 0.000 2.278 376 V HA -0.344 3.780 4.120 0.007 0.000 0.251 376 V C 2.350 178.321 176.094 -0.206 0.000 1.062 376 V CA 2.423 64.694 62.300 -0.049 0.000 1.038 376 V CB -0.733 31.061 31.823 -0.048 0.000 0.646 376 V HN 0.467 nan 8.190 nan 0.000 0.447 377 L N -0.978 120.011 121.223 -0.389 0.000 2.083 377 L HA -0.174 4.170 4.340 0.007 0.000 0.209 377 L C 2.424 179.216 176.870 -0.130 0.000 1.083 377 L CA 1.311 55.959 54.840 -0.320 0.000 0.752 377 L CB -0.559 41.264 42.059 -0.393 0.000 0.899 377 L HN 0.323 nan 8.230 nan 0.000 0.433 378 L N -0.333 120.818 121.223 -0.120 0.000 2.046 378 L HA -0.208 4.136 4.340 0.007 0.000 0.208 378 L C 2.564 179.417 176.870 -0.027 0.000 1.077 378 L CA 1.389 56.199 54.840 -0.051 0.000 0.747 378 L CB -0.575 41.431 42.059 -0.088 0.000 0.896 378 L HN 0.350 nan 8.230 nan 0.000 0.432 379 E N 0.460 120.639 120.200 -0.036 0.000 2.085 379 E HA -0.235 4.119 4.350 0.007 0.000 0.194 379 E C 2.244 178.859 176.600 0.025 0.000 0.994 379 E CA 1.257 57.657 56.400 0.000 0.000 0.801 379 E CB -0.195 29.521 29.700 0.027 0.000 0.743 379 E HN 0.473 nan 8.360 nan 0.000 0.453 380 I N 1.115 121.690 120.570 0.008 0.000 2.118 380 I HA -0.328 3.846 4.170 0.007 0.000 0.241 380 I C 2.450 178.648 176.117 0.135 0.000 1.070 380 I CA 1.336 62.654 61.300 0.031 0.000 1.327 380 I CB -0.324 37.650 38.000 -0.044 0.000 1.034 380 I HN 0.099 nan 8.210 nan 0.000 0.405 381 I N 0.302 120.974 120.570 0.172 0.000 2.179 381 I HA -0.296 3.878 4.170 0.007 0.000 0.242 381 I C 2.625 178.826 176.117 0.140 0.000 1.088 381 I CA 2.193 63.634 61.300 0.236 0.000 1.357 381 I CB -0.558 37.559 38.000 0.195 0.000 1.051 381 I HN 0.416 nan 8.210 nan 0.000 0.409 382 T N -2.845 111.768 114.554 0.098 0.000 3.037 382 T HA 0.276 4.630 4.350 0.007 0.000 0.252 382 T C 1.665 176.414 174.700 0.082 0.000 1.073 382 T CA 0.515 62.670 62.100 0.092 0.000 1.091 382 T CB 0.512 69.425 68.868 0.075 0.000 0.935 382 T HN 0.514 nan 8.240 nan 0.000 0.488 383 G N 1.358 110.201 108.800 0.072 0.000 2.162 383 G HA2 -0.204 3.760 3.960 0.007 0.000 0.260 383 G HA3 -0.204 3.760 3.960 0.007 0.000 0.260 383 G C -0.093 174.838 174.900 0.052 0.000 0.976 383 G CA 0.352 45.489 45.100 0.061 0.000 0.655 383 G HN 0.641 nan 8.290 nan 0.000 0.533 384 L N 1.658 122.908 121.223 0.045 0.000 2.322 384 L HA 0.506 4.850 4.340 0.007 0.000 0.279 384 L C -1.673 175.208 176.870 0.018 0.000 1.036 384 L CA -2.387 52.474 54.840 0.036 0.000 0.807 384 L CB 1.647 43.728 42.059 0.037 0.000 1.226 384 L HN -0.088 nan 8.230 nan 0.000 0.433 385 P HA 0.105 nan 4.420 nan 0.000 0.274 385 P C 0.163 177.439 177.300 -0.041 0.000 1.237 385 P CA -0.382 62.729 63.100 0.018 0.000 0.793 385 P CB 0.987 32.708 31.700 0.035 0.000 0.977 386 A N 2.050 124.813 122.820 -0.095 0.000 1.917 386 A HA -0.096 4.228 4.320 0.007 0.000 0.219 386 A C 1.061 178.535 177.584 -0.183 0.000 1.182 386 A CA 1.855 53.728 52.037 -0.273 0.000 0.633 386 A CB -0.839 17.666 19.000 -0.825 0.000 0.819 386 A HN 0.462 nan 8.150 nan 0.000 0.448 387 V N 0.068 119.921 119.914 -0.102 0.000 2.680 387 V HA 0.613 4.737 4.120 0.007 0.000 0.309 387 V C -2.051 174.019 176.094 -0.040 0.000 1.052 387 V CA -0.661 61.599 62.300 -0.067 0.000 0.908 387 V CB 1.949 33.741 31.823 -0.051 0.000 1.001 387 V HN 0.418 nan 8.190 nan 0.000 0.431 388 D N 3.661 124.033 120.400 -0.046 0.000 2.616 388 D HA 0.197 4.841 4.640 0.007 0.000 0.238 388 D C 0.496 176.743 176.300 -0.088 0.000 1.354 388 D CA -0.257 53.716 54.000 -0.045 0.000 0.970 388 D CB 2.164 42.962 40.800 -0.003 0.000 1.369 388 D HN 0.734 nan 8.370 nan 0.000 0.585 389 E N 1.970 122.054 120.200 -0.194 0.000 2.209 389 E HA -0.185 4.169 4.350 0.007 0.000 0.196 389 E C 0.281 176.680 176.600 -0.335 0.000 0.993 389 E CA 1.002 57.210 56.400 -0.320 0.000 0.819 389 E CB 0.219 29.608 29.700 -0.519 0.000 0.745 389 E HN 0.476 nan 8.360 nan 0.000 0.477 390 H N -0.669 118.409 119.070 0.012 0.000 2.486 390 H HA 0.277 4.837 4.556 0.006 0.000 0.284 390 H C -0.056 175.281 175.328 0.014 0.000 1.103 390 H CA -0.106 55.949 56.048 0.012 0.000 1.089 390 H CB 0.154 29.923 29.762 0.012 0.000 1.603 390 H HN 0.008 nan 8.280 nan 0.000 0.557 391 R N 1.272 121.809 120.500 0.062 0.000 2.832 391 R HA 0.307 4.651 4.340 0.007 0.000 0.271 391 R C -1.053 175.269 176.300 0.036 0.000 0.996 391 R CA -0.663 55.469 56.100 0.054 0.000 0.977 391 R CB 1.893 32.218 30.300 0.043 0.000 1.168 391 R HN 0.038 nan 8.270 nan 0.000 0.482 392 E N 3.760 123.987 120.200 0.045 0.000 2.220 392 E HA 0.364 4.718 4.350 0.007 0.000 0.256 392 E C -2.380 174.253 176.600 0.056 0.000 0.881 392 E CA -2.089 54.334 56.400 0.039 0.000 0.766 392 E CB 1.282 31.004 29.700 0.037 0.000 1.187 392 E HN 0.378 nan 8.360 nan 0.000 0.419 393 P HA 0.142 nan 4.420 nan 0.000 0.278 393 P C 0.100 177.396 177.300 -0.007 0.000 1.238 393 P CA -0.230 62.875 63.100 0.008 0.000 0.794 393 P CB 1.254 32.947 31.700 -0.011 0.000 0.955 394 Q N 0.477 120.267 119.800 -0.016 0.000 2.135 394 Q HA -0.045 4.299 4.340 0.007 0.000 0.204 394 Q C 0.409 176.382 176.000 -0.046 0.000 0.981 394 Q CA 1.063 56.848 55.803 -0.031 0.000 0.856 394 Q CB -0.102 28.613 28.738 -0.039 0.000 0.902 394 Q HN 0.480 nan 8.270 nan 0.000 0.425 395 L N 1.298 122.490 121.223 -0.052 0.000 2.282 395 L HA 0.090 4.434 4.340 0.007 0.000 0.288 395 L C 0.882 177.695 176.870 -0.096 0.000 1.033 395 L CA -0.507 54.288 54.840 -0.076 0.000 0.807 395 L CB 1.218 43.240 42.059 -0.062 0.000 1.209 395 L HN 0.109 nan 8.230 nan 0.000 0.423 396 L N 3.400 124.546 121.223 -0.129 0.000 2.079 396 L HA -0.206 4.138 4.340 0.007 0.000 0.210 396 L C 2.031 178.805 176.870 -0.161 0.000 1.081 396 L CA 1.664 56.410 54.840 -0.157 0.000 0.752 396 L CB -0.392 41.568 42.059 -0.166 0.000 0.896 396 L HN 0.577 nan 8.230 nan 0.000 0.433 397 L N -0.051 121.089 121.223 -0.139 0.000 2.058 397 L HA -0.371 3.973 4.340 0.007 0.000 0.226 397 L C 2.251 179.072 176.870 -0.081 0.000 1.089 397 L CA 2.158 56.938 54.840 -0.099 0.000 0.799 397 L CB -1.458 40.578 42.059 -0.039 0.000 0.900 397 L HN 0.398 nan 8.230 nan 0.000 0.442 398 D N -0.868 119.488 120.400 -0.073 0.000 2.271 398 D HA -0.205 4.439 4.640 0.007 0.000 0.207 398 D C 2.157 178.406 176.300 -0.085 0.000 0.983 398 D CA 1.602 55.566 54.000 -0.060 0.000 0.878 398 D CB -0.211 40.562 40.800 -0.044 0.000 0.920 398 D HN 0.682 nan 8.370 nan 0.000 0.479 399 I N -1.138 119.335 120.570 -0.161 0.000 2.439 399 I HA -0.143 4.031 4.170 0.007 0.000 0.251 399 I C 2.191 178.238 176.117 -0.116 0.000 1.139 399 I CA 0.916 62.070 61.300 -0.243 0.000 1.438 399 I CB -0.224 37.393 38.000 -0.637 0.000 1.085 399 I HN -0.183 nan 8.210 nan 0.000 0.427 400 K N 1.537 121.899 120.400 -0.064 0.000 2.015 400 K HA -0.237 4.087 4.320 0.007 0.000 0.216 400 K C 2.071 178.682 176.600 0.018 0.000 1.052 400 K CA 2.365 58.664 56.287 0.020 0.000 0.937 400 K CB -0.127 32.348 32.500 -0.041 0.000 0.719 400 K HN 0.404 nan 8.250 nan 0.000 0.446 401 E N 0.882 121.075 120.200 -0.012 0.000 2.077 401 E HA -0.194 4.160 4.350 0.007 0.000 0.193 401 E C 2.015 178.620 176.600 0.008 0.000 0.989 401 E CA 1.325 57.723 56.400 -0.003 0.000 0.800 401 E CB -0.260 29.435 29.700 -0.008 0.000 0.746 401 E HN 0.527 nan 8.360 nan 0.000 0.452 402 E N 0.599 120.802 120.200 0.005 0.000 2.085 402 E HA -0.152 4.202 4.350 0.007 0.000 0.194 402 E C 2.248 178.873 176.600 0.041 0.000 0.994 402 E CA 0.940 57.357 56.400 0.030 0.000 0.801 402 E CB -0.187 29.546 29.700 0.054 0.000 0.743 402 E HN 0.298 nan 8.360 nan 0.000 0.453 403 I N 0.958 121.551 120.570 0.038 0.000 2.439 403 I HA -0.191 3.983 4.170 0.007 0.000 0.251 403 I C 2.110 178.251 176.117 0.039 0.000 1.139 403 I CA 0.967 62.287 61.300 0.034 0.000 1.438 403 I CB -0.266 37.733 38.000 -0.001 0.000 1.085 403 I HN 0.067 nan 8.210 nan 0.000 0.427 404 E N 0.677 120.906 120.200 0.050 0.000 2.170 404 E HA -0.119 4.235 4.350 0.007 0.000 0.191 404 E C 0.725 177.338 176.600 0.023 0.000 0.981 404 E CA 0.660 57.085 56.400 0.041 0.000 0.830 404 E CB -0.026 29.693 29.700 0.031 0.000 0.775 404 E HN 0.439 nan 8.360 nan 0.000 0.470 405 D N 0.971 121.382 120.400 0.018 0.000 2.324 405 D HA -0.011 4.633 4.640 0.007 0.000 0.235 405 D C 0.015 176.323 176.300 0.014 0.000 1.095 405 D CA 0.256 54.264 54.000 0.013 0.000 0.871 405 D CB -0.077 40.730 40.800 0.011 0.000 0.906 405 D HN 0.140 nan 8.370 nan 0.000 0.522 406 E N -0.282 119.928 120.200 0.016 0.000 2.971 406 E HA -0.287 4.067 4.350 0.007 0.000 0.271 406 E C 0.146 176.751 176.600 0.009 0.000 1.053 406 E CA 0.682 57.089 56.400 0.011 0.000 0.817 406 E CB -0.812 28.892 29.700 0.006 0.000 1.410 406 E HN 0.531 nan 8.360 nan 0.000 0.445 407 E N 0.298 120.508 120.200 0.016 0.000 2.505 407 E HA 0.053 4.407 4.350 0.007 0.000 0.197 407 E C 0.266 176.880 176.600 0.023 0.000 1.111 407 E CA 0.528 56.939 56.400 0.017 0.000 0.887 407 E CB 0.115 29.829 29.700 0.023 0.000 0.913 407 E HN 0.051 nan 8.360 nan 0.000 0.517 408 K N -0.087 120.326 120.400 0.023 0.000 2.740 408 K HA 0.100 4.424 4.320 0.007 0.000 0.279 408 K C -1.421 175.188 176.600 0.015 0.000 1.038 408 K CA -0.298 56.011 56.287 0.038 0.000 0.887 408 K CB 1.412 33.994 32.500 0.136 0.000 1.411 408 K HN 0.064 nan 8.250 nan 0.000 0.381 409 T N 0.054 114.601 114.554 -0.010 0.000 2.940 409 T HA 0.381 4.735 4.350 0.007 0.000 0.288 409 T C 1.057 175.726 174.700 -0.053 0.000 1.033 409 T CA -1.005 61.065 62.100 -0.051 0.000 1.033 409 T CB 1.143 69.968 68.868 -0.072 0.000 1.079 409 T HN 0.574 nan 8.240 nan 0.000 0.496 410 I N 0.171 120.640 120.570 -0.168 0.000 2.546 410 I HA -0.063 4.111 4.170 0.007 0.000 0.255 410 I C 1.991 178.032 176.117 -0.126 0.000 1.163 410 I CA 1.566 62.725 61.300 -0.236 0.000 1.457 410 I CB -0.693 36.934 38.000 -0.622 0.000 1.092 410 I HN 1.021 nan 8.210 nan 0.000 0.434 411 E N 1.118 121.241 120.200 -0.127 0.000 2.065 411 E HA -0.323 4.031 4.350 0.007 0.000 0.201 411 E C 1.715 178.243 176.600 -0.121 0.000 1.016 411 E CA 2.170 58.500 56.400 -0.116 0.000 0.818 411 E CB -0.064 29.573 29.700 -0.106 0.000 0.749 411 E HN 0.476 nan 8.360 nan 0.000 0.453 412 D N -0.886 119.425 120.400 -0.149 0.000 2.172 412 D HA -0.196 4.448 4.640 0.007 0.000 0.196 412 D C 1.406 177.490 176.300 -0.361 0.000 0.999 412 D CA 1.294 55.127 54.000 -0.280 0.000 0.856 412 D CB -0.153 40.413 40.800 -0.391 0.000 0.934 412 D HN 0.390 nan 8.370 nan 0.000 0.453 413 Y N -0.033 120.209 120.300 -0.098 0.000 2.507 413 Y HA 0.271 4.824 4.550 0.006 0.000 0.263 413 Y C 0.902 176.758 175.900 -0.073 0.000 1.093 413 Y CA -0.505 57.547 58.100 -0.080 0.000 1.285 413 Y CB 0.248 38.657 38.460 -0.086 0.000 1.115 413 Y HN -0.166 nan 8.280 nan 0.000 0.533 414 I N 1.762 122.348 120.570 0.027 0.000 2.906 414 I HA -0.183 3.991 4.170 0.007 0.000 0.302 414 I C 0.550 176.664 176.117 -0.005 0.000 1.220 414 I CA 0.369 61.656 61.300 -0.022 0.000 1.441 414 I CB 0.084 38.018 38.000 -0.109 0.000 1.336 414 I HN 0.110 nan 8.210 nan 0.000 0.565 415 D N 6.827 127.242 120.400 0.025 0.000 2.531 415 D HA -0.070 4.574 4.640 0.007 0.000 0.239 415 D C 0.862 177.164 176.300 0.004 0.000 1.144 415 D CA 0.555 54.576 54.000 0.034 0.000 0.869 415 D CB 0.785 41.625 40.800 0.067 0.000 1.160 415 D HN 0.445 nan 8.370 nan 0.000 0.484 416 K N 2.394 122.793 120.400 -0.001 0.000 2.365 416 K HA 0.001 4.325 4.320 0.007 0.000 0.197 416 K C 0.783 177.382 176.600 -0.002 0.000 1.042 416 K CA 0.342 56.620 56.287 -0.015 0.000 0.987 416 K CB 0.303 32.789 32.500 -0.023 0.000 0.779 416 K HN 0.339 nan 8.250 nan 0.000 0.484 417 K N 1.897 122.305 120.400 0.013 0.000 3.025 417 K HA 0.065 4.389 4.320 0.007 0.000 0.260 417 K C 0.201 176.818 176.600 0.029 0.000 1.023 417 K CA 0.270 56.569 56.287 0.020 0.000 1.194 417 K CB -0.511 32.004 32.500 0.026 0.000 1.094 417 K HN 0.217 nan 8.250 nan 0.000 0.460 418 M N -1.701 117.913 119.600 0.024 0.000 2.465 418 M HA 0.288 4.772 4.480 0.007 0.000 0.284 418 M C -0.620 175.688 176.300 0.013 0.000 1.212 418 M CA -0.906 54.417 55.300 0.037 0.000 0.910 418 M CB 1.664 34.315 32.600 0.085 0.000 1.725 418 M HN -0.139 nan 8.290 nan 0.000 0.477 419 N N -0.245 118.468 118.700 0.021 0.000 2.322 419 N HA 0.006 4.750 4.740 0.007 0.000 0.181 419 N C 0.175 175.688 175.510 0.006 0.000 1.088 419 N CA 0.633 53.686 53.050 0.005 0.000 0.885 419 N CB 0.120 38.611 38.487 0.008 0.000 1.013 419 N HN 0.810 nan 8.380 nan 0.000 0.472 420 D N -0.161 120.263 120.400 0.041 0.000 2.501 420 D HA 0.212 4.856 4.640 0.007 0.000 0.226 420 D C -0.424 175.903 176.300 0.045 0.000 1.198 420 D CA -0.553 53.489 54.000 0.070 0.000 0.830 420 D CB -0.177 40.701 40.800 0.131 0.000 1.014 420 D HN 0.240 nan 8.370 nan 0.000 0.496 421 A N 2.122 124.870 122.820 -0.120 0.000 2.666 421 A HA 0.187 4.511 4.320 0.007 0.000 0.312 421 A C 0.337 177.664 177.584 -0.428 0.000 1.471 421 A CA -0.671 51.057 52.037 -0.516 0.000 1.134 421 A CB -0.262 18.386 19.000 -0.588 0.000 1.129 421 A HN 0.322 nan 8.150 nan 0.000 0.539 422 D N 2.715 122.925 120.400 -0.316 0.000 2.417 422 D HA 0.012 4.656 4.640 0.007 0.000 0.250 422 D C 0.816 176.984 176.300 -0.220 0.000 1.166 422 D CA 0.213 54.107 54.000 -0.176 0.000 0.881 422 D CB 1.013 41.787 40.800 -0.043 0.000 1.164 422 D HN 0.242 nan 8.370 nan 0.000 0.467 423 S N 2.706 118.306 115.700 -0.167 0.000 2.408 423 S HA -0.256 4.218 4.470 0.007 0.000 0.241 423 S C 1.792 176.332 174.600 -0.100 0.000 1.080 423 S CA 2.318 60.433 58.200 -0.141 0.000 1.109 423 S CB -0.286 62.859 63.200 -0.092 0.000 0.966 423 S HN 0.741 nan 8.310 nan 0.000 0.449 424 T N 1.243 115.766 114.554 -0.052 0.000 2.777 424 T HA -0.088 4.266 4.350 0.007 0.000 0.266 424 T C 2.282 177.002 174.700 0.035 0.000 1.040 424 T CA 1.585 63.684 62.100 -0.002 0.000 1.141 424 T CB -0.431 68.447 68.868 0.016 0.000 0.868 424 T HN 0.688 nan 8.240 nan 0.000 0.444 425 S N 1.076 116.809 115.700 0.056 0.000 2.414 425 S HA -0.020 4.454 4.470 0.007 0.000 0.227 425 S C 2.163 176.907 174.600 0.240 0.000 1.022 425 S CA 0.523 58.842 58.200 0.198 0.000 0.958 425 S CB -0.756 62.667 63.200 0.372 0.000 0.797 425 S HN 0.277 nan 8.310 nan 0.000 0.493 426 V N 2.182 122.031 119.914 -0.108 0.000 2.343 426 V HA -0.149 3.975 4.120 0.007 0.000 0.247 426 V C 2.710 178.826 176.094 0.036 0.000 1.051 426 V CA 2.186 64.352 62.300 -0.224 0.000 1.036 426 V CB -0.870 30.602 31.823 -0.584 0.000 0.654 426 V HN 0.527 nan 8.190 nan 0.000 0.451 427 E N 0.130 120.344 120.200 0.023 0.000 2.106 427 E HA -0.136 4.218 4.350 0.007 0.000 0.192 427 E C 2.298 178.986 176.600 0.147 0.000 0.984 427 E CA 1.223 57.675 56.400 0.086 0.000 0.806 427 E CB -0.337 29.386 29.700 0.039 0.000 0.750 427 E HN 0.600 nan 8.360 nan 0.000 0.458 428 A N 0.820 123.716 122.820 0.127 0.000 1.930 428 A HA -0.161 4.163 4.320 0.007 0.000 0.217 428 A C 2.083 179.746 177.584 0.133 0.000 1.175 428 A CA 1.168 53.277 52.037 0.119 0.000 0.627 428 A CB -0.356 18.712 19.000 0.114 0.000 0.815 428 A HN 0.236 nan 8.150 nan 0.000 0.443 429 M N -2.196 117.525 119.600 0.202 0.000 2.123 429 M HA -0.086 4.398 4.480 0.007 0.000 0.263 429 M C 2.136 178.511 176.300 0.125 0.000 1.069 429 M CA 1.812 57.219 55.300 0.179 0.000 1.133 429 M CB -0.288 32.491 32.600 0.298 0.000 1.356 429 M HN 0.521 nan 8.290 nan 0.000 0.415 430 Y N 0.386 120.719 120.300 0.055 0.000 2.151 430 Y HA -0.307 4.247 4.550 0.006 0.000 0.284 430 Y C 2.751 178.646 175.900 -0.008 0.000 1.166 430 Y CA 2.250 60.354 58.100 0.007 0.000 1.163 430 Y CB -0.635 37.824 38.460 -0.001 0.000 0.974 430 Y HN 0.416 nan 8.280 nan 0.000 0.511 431 S N -1.040 114.635 115.700 -0.041 0.000 2.383 431 S HA -0.145 4.329 4.470 0.007 0.000 0.227 431 S C 2.013 176.543 174.600 -0.117 0.000 1.026 431 S CA 1.478 59.620 58.200 -0.096 0.000 0.981 431 S CB -0.874 62.344 63.200 0.029 0.000 0.818 431 S HN 0.275 nan 8.310 nan 0.000 0.472 432 V N 2.325 122.201 119.914 -0.064 0.000 2.343 432 V HA -0.112 4.012 4.120 0.007 0.000 0.247 432 V C 3.046 179.070 176.094 -0.117 0.000 1.051 432 V CA 1.766 64.036 62.300 -0.050 0.000 1.036 432 V CB -1.529 30.294 31.823 -0.001 0.000 0.654 432 V HN 0.649 nan 8.190 nan 0.000 0.451 433 A N -0.385 122.315 122.820 -0.201 0.000 1.930 433 A HA -0.210 4.114 4.320 0.007 0.000 0.217 433 A C 2.568 179.956 177.584 -0.328 0.000 1.175 433 A CA 2.102 53.978 52.037 -0.268 0.000 0.627 433 A CB -0.684 18.148 19.000 -0.280 0.000 0.815 433 A HN 0.519 nan 8.150 nan 0.000 0.443 434 S N -0.653 114.786 115.700 -0.435 0.000 2.368 434 S HA -0.214 4.260 4.470 0.007 0.000 0.224 434 S C 2.121 176.606 174.600 -0.192 0.000 1.029 434 S CA 1.564 59.528 58.200 -0.395 0.000 0.988 434 S CB -0.423 62.476 63.200 -0.501 0.000 0.838 434 S HN 0.669 nan 8.310 nan 0.000 0.462 435 Q N -0.154 119.573 119.800 -0.121 0.000 2.050 435 Q HA -0.116 4.228 4.340 0.007 0.000 0.202 435 Q C 2.567 178.574 176.000 0.012 0.000 0.980 435 Q CA 1.782 57.575 55.803 -0.017 0.000 0.840 435 Q CB -0.562 28.176 28.738 0.000 0.000 0.898 435 Q HN 0.642 nan 8.270 nan 0.000 0.424 436 C N 0.532 119.814 119.300 -0.030 0.000 2.410 436 C HA -0.093 4.371 4.460 0.007 0.000 0.281 436 C C 2.083 177.041 174.990 -0.053 0.000 1.318 436 C CA 0.537 59.554 59.018 -0.000 0.000 1.776 436 C CB -0.783 26.946 27.740 -0.018 0.000 1.942 436 C HN 0.413 nan 8.230 nan 0.000 0.508 437 L N -0.530 120.592 121.223 -0.168 0.000 2.653 437 L HA 0.165 4.509 4.340 0.007 0.000 0.232 437 L C 0.627 177.503 176.870 0.009 0.000 1.169 437 L CA -0.166 54.489 54.840 -0.308 0.000 0.951 437 L CB -0.827 40.977 42.059 -0.426 0.000 1.181 437 L HN 0.463 nan 8.230 nan 0.000 0.460 438 H N 0.684 119.780 119.070 0.044 0.000 2.964 438 H HA -0.039 4.521 4.556 0.006 0.000 0.328 438 H C 1.243 176.673 175.328 0.171 0.000 1.030 438 H CA 0.022 56.120 56.048 0.082 0.000 1.445 438 H CB 0.905 30.698 29.762 0.053 0.000 1.449 438 H HN 0.099 nan 8.280 nan 0.000 0.581 439 E N 3.826 124.203 120.200 0.296 0.000 2.118 439 E HA -0.154 4.200 4.350 0.007 0.000 0.195 439 E C 0.029 176.786 176.600 0.262 0.000 0.992 439 E CA 1.208 57.767 56.400 0.266 0.000 0.804 439 E CB 0.147 29.927 29.700 0.134 0.000 0.741 439 E HN 0.584 nan 8.360 nan 0.000 0.458 440 K N 2.014 122.657 120.400 0.405 0.000 2.310 440 K HA 0.022 4.346 4.320 0.007 0.000 0.290 440 K C 1.339 177.966 176.600 0.045 0.000 1.077 440 K CA -0.071 56.285 56.287 0.114 0.000 0.922 440 K CB 0.746 33.208 32.500 -0.063 0.000 1.057 440 K HN 0.065 nan 8.250 nan 0.000 0.479 441 K N 2.231 122.659 120.400 0.046 0.000 2.107 441 K HA -0.258 4.066 4.320 0.007 0.000 0.211 441 K C 0.765 177.372 176.600 0.012 0.000 1.049 441 K CA 1.731 58.045 56.287 0.045 0.000 0.927 441 K CB -0.059 32.459 32.500 0.030 0.000 0.714 441 K HN 0.326 nan 8.250 nan 0.000 0.452 442 N N 0.710 119.391 118.700 -0.031 0.000 2.515 442 N HA -0.012 4.732 4.740 0.007 0.000 0.185 442 N C 0.814 176.278 175.510 -0.077 0.000 1.109 442 N CA 0.764 53.788 53.050 -0.044 0.000 0.903 442 N CB 0.260 38.720 38.487 -0.046 0.000 0.969 442 N HN 0.414 nan 8.380 nan 0.000 0.450 443 K N 0.361 120.672 120.400 -0.150 0.000 2.356 443 K HA 0.126 4.450 4.320 0.007 0.000 0.195 443 K C 0.321 176.885 176.600 -0.061 0.000 1.037 443 K CA 0.000 56.169 56.287 -0.196 0.000 1.014 443 K CB 0.482 32.642 32.500 -0.567 0.000 0.815 443 K HN 0.132 nan 8.250 nan 0.000 0.507 444 R N 2.400 122.906 120.500 0.010 0.000 2.643 444 R HA 0.070 4.414 4.340 0.007 0.000 0.270 444 R C -2.287 174.046 176.300 0.055 0.000 1.061 444 R CA -1.395 54.749 56.100 0.073 0.000 1.107 444 R CB -0.343 30.028 30.300 0.118 0.000 0.999 444 R HN -0.001 nan 8.270 nan 0.000 0.460 445 P HA -0.024 nan 4.420 nan 0.000 0.271 445 P C -1.000 176.341 177.300 0.068 0.000 1.218 445 P CA -0.285 62.848 63.100 0.055 0.000 0.780 445 P CB 0.468 32.202 31.700 0.056 0.000 0.901 446 D N 1.350 121.787 120.400 0.060 0.000 2.344 446 D HA -0.013 4.631 4.640 0.007 0.000 0.244 446 D C 1.261 177.602 176.300 0.067 0.000 1.134 446 D CA -0.564 53.481 54.000 0.076 0.000 0.930 446 D CB 0.348 41.189 40.800 0.068 0.000 1.175 446 D HN 0.122 nan 8.370 nan 0.000 0.437 447 I N 0.341 120.958 120.570 0.078 0.000 2.185 447 I HA -0.319 3.855 4.170 0.007 0.000 0.246 447 I C 2.130 178.236 176.117 -0.019 0.000 1.088 447 I CA 1.858 63.152 61.300 -0.010 0.000 1.347 447 I CB -0.424 37.506 38.000 -0.117 0.000 1.041 447 I HN 0.541 nan 8.210 nan 0.000 0.415 448 K N 0.548 120.950 120.400 0.005 0.000 2.063 448 K HA -0.261 4.063 4.320 0.007 0.000 0.208 448 K C 2.169 178.777 176.600 0.013 0.000 1.048 448 K CA 1.796 58.085 56.287 0.004 0.000 0.928 448 K CB -0.304 32.203 32.500 0.012 0.000 0.713 448 K HN 0.173 nan 8.250 nan 0.000 0.442 449 K N 0.035 120.449 120.400 0.024 0.000 2.026 449 K HA -0.055 4.269 4.320 0.007 0.000 0.208 449 K C 1.771 178.392 176.600 0.035 0.000 1.048 449 K CA 1.604 57.908 56.287 0.029 0.000 0.929 449 K CB -0.579 31.941 32.500 0.033 0.000 0.713 449 K HN 0.023 nan 8.250 nan 0.000 0.439 450 V N 1.368 121.308 119.914 0.044 0.000 2.282 450 V HA -0.315 3.809 4.120 0.007 0.000 0.249 450 V C 2.625 178.754 176.094 0.059 0.000 1.057 450 V CA 2.372 64.714 62.300 0.070 0.000 1.032 450 V CB -0.596 31.288 31.823 0.101 0.000 0.645 450 V HN 0.533 nan 8.190 nan 0.000 0.447 451 Q N -0.758 119.054 119.800 0.021 0.000 2.124 451 Q HA -0.269 4.075 4.340 0.007 0.000 0.202 451 Q C 2.367 178.380 176.000 0.020 0.000 0.977 451 Q CA 1.898 57.707 55.803 0.010 0.000 0.850 451 Q CB -0.037 28.690 28.738 -0.018 0.000 0.901 451 Q HN 0.724 nan 8.270 nan 0.000 0.429 452 Q N -0.126 119.687 119.800 0.021 0.000 2.119 452 Q HA -0.106 4.238 4.340 0.007 0.000 0.201 452 Q C 2.212 178.228 176.000 0.027 0.000 0.972 452 Q CA 0.967 56.783 55.803 0.023 0.000 0.847 452 Q CB 0.030 28.781 28.738 0.022 0.000 0.903 452 Q HN 0.391 nan 8.270 nan 0.000 0.433 453 L N 0.297 121.540 121.223 0.034 0.000 2.046 453 L HA -0.199 4.146 4.340 0.007 0.000 0.208 453 L C 2.246 179.138 176.870 0.038 0.000 1.077 453 L CA 0.939 55.801 54.840 0.037 0.000 0.747 453 L CB -0.301 41.783 42.059 0.041 0.000 0.896 453 L HN 0.266 nan 8.230 nan 0.000 0.432 454 L N -0.816 120.431 121.223 0.041 0.000 2.056 454 L HA -0.227 4.117 4.340 0.007 0.000 0.207 454 L C 2.666 179.542 176.870 0.011 0.000 1.078 454 L CA 0.952 55.810 54.840 0.030 0.000 0.749 454 L CB -0.454 41.634 42.059 0.047 0.000 0.901 454 L HN 0.279 nan 8.230 nan 0.000 0.433 455 Q N 1.053 120.860 119.800 0.013 0.000 2.077 455 Q HA -0.270 4.074 4.340 0.007 0.000 0.206 455 Q C 1.875 177.883 176.000 0.013 0.000 0.989 455 Q CA 2.037 57.845 55.803 0.007 0.000 0.853 455 Q CB -0.163 28.582 28.738 0.011 0.000 0.907 455 Q HN 0.479 nan 8.270 nan 0.000 0.418 456 E N -0.302 119.911 120.200 0.021 0.000 2.338 456 E HA -0.137 4.217 4.350 0.007 0.000 0.197 456 E C 1.809 178.429 176.600 0.034 0.000 1.007 456 E CA 0.992 57.408 56.400 0.027 0.000 0.849 456 E CB -0.280 29.437 29.700 0.029 0.000 0.774 456 E HN 0.537 nan 8.360 nan 0.000 0.506 457 M N 1.143 120.765 119.600 0.035 0.000 2.229 457 M HA -0.067 4.417 4.480 0.007 0.000 0.264 457 M C 0.898 177.231 176.300 0.053 0.000 1.063 457 M CA 1.199 56.532 55.300 0.054 0.000 1.114 457 M CB 0.008 32.643 32.600 0.058 0.000 1.387 457 M HN 0.050 nan 8.290 nan 0.000 0.420 458 T N 0.000 114.565 114.554 0.019 0.000 3.816 458 T HA 0.000 4.354 4.350 0.007 0.000 0.228 458 T CA 0.000 62.103 62.100 0.005 0.000 1.349 458 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658