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_A 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 0.000 175.954 176.300 -0.577 0.000 0.893 164 R CA 0.000 55.852 56.100 -0.413 0.000 0.921 164 R CB 0.000 30.196 30.300 -0.173 0.000 0.687 165 F N 0.309 120.331 119.950 0.121 0.000 2.620 165 F HA 0.421 4.951 4.527 0.004 0.000 0.320 165 F C 0.356 176.213 175.800 0.096 0.000 1.069 165 F CA -1.008 57.084 58.000 0.154 0.000 0.953 165 F CB 1.314 40.474 39.000 0.268 0.000 1.322 165 F HN 0.299 nan 8.300 nan 0.000 0.479 166 H N 0.170 119.324 119.070 0.139 0.000 2.732 166 H HA 0.266 4.824 4.556 0.003 0.000 0.351 166 H C -0.447 174.640 175.328 -0.401 0.000 1.090 166 H CA 0.108 56.029 56.048 -0.212 0.000 1.431 166 H CB 1.175 30.629 29.762 -0.514 0.000 1.447 166 H HN 0.423 nan 8.280 nan 0.000 0.582 167 S N 5.333 120.187 115.700 -1.410 0.000 2.461 167 S HA 0.313 4.785 4.470 0.003 0.000 0.322 167 S C -1.061 172.827 174.600 -1.187 0.000 1.063 167 S CA -0.720 56.738 58.200 -1.238 0.000 1.120 167 S CB -0.659 62.054 63.200 -0.813 0.000 0.968 167 S HN 0.446 nan 8.310 nan 0.000 0.467 168 F N 2.996 122.664 119.950 -0.470 0.000 2.371 168 F HA 0.405 4.935 4.527 0.004 0.000 0.329 168 F C 1.343 177.117 175.800 -0.044 0.000 1.107 168 F CA -0.531 57.438 58.000 -0.052 0.000 1.137 168 F CB 1.031 40.077 39.000 0.078 0.000 1.214 168 F HN 0.586 nan 8.300 nan 0.000 0.536 169 S N 2.038 117.881 115.700 0.239 0.000 2.601 169 S HA 0.157 4.629 4.470 0.003 0.000 0.271 169 S C 0.813 175.564 174.600 0.252 0.000 1.305 169 S CA -0.680 57.651 58.200 0.218 0.000 1.022 169 S CB 0.394 63.727 63.200 0.223 0.000 0.940 169 S HN 0.692 nan 8.310 nan 0.000 0.525 170 F N 1.697 121.693 119.950 0.077 0.000 2.154 170 F HA -0.156 4.374 4.527 0.004 0.000 0.301 170 F C 1.602 177.375 175.800 -0.045 0.000 1.087 170 F CA 1.541 59.542 58.000 0.002 0.000 1.274 170 F CB -0.313 38.623 39.000 -0.106 0.000 1.009 170 F HN 0.725 nan 8.300 nan 0.000 0.485 171 Y N 0.557 120.887 120.300 0.050 0.000 2.242 171 Y HA -0.189 4.362 4.550 0.002 0.000 0.291 171 Y C 2.538 178.369 175.900 -0.115 0.000 1.137 171 Y CA 1.823 59.886 58.100 -0.062 0.000 1.181 171 Y CB -0.839 37.647 38.460 0.044 0.000 0.989 171 Y HN 0.206 nan 8.280 nan 0.000 0.527 172 E N 0.102 120.370 120.200 0.113 0.000 2.110 172 E HA -0.189 4.163 4.350 0.003 0.000 0.193 172 E C 1.904 178.448 176.600 -0.092 0.000 0.988 172 E CA 1.156 57.589 56.400 0.055 0.000 0.804 172 E CB -0.215 29.587 29.700 0.170 0.000 0.745 172 E HN 0.452 nan 8.360 nan 0.000 0.458 173 L N 0.173 121.290 121.223 -0.177 0.000 2.095 173 L HA -0.068 4.274 4.340 0.003 0.000 0.204 173 L C 2.678 179.145 176.870 -0.673 0.000 1.080 173 L CA 0.875 55.517 54.840 -0.331 0.000 0.759 173 L CB -0.322 41.632 42.059 -0.176 0.000 0.914 173 L HN 0.051 nan 8.230 nan 0.000 0.439 174 K N 0.840 120.770 120.400 -0.783 0.000 2.063 174 K HA -0.207 4.115 4.320 0.003 0.000 0.208 174 K C 1.760 178.012 176.600 -0.580 0.000 1.048 174 K CA 1.846 57.570 56.287 -0.937 0.000 0.928 174 K CB -0.045 32.053 32.500 -0.670 0.000 0.713 174 K HN 0.342 nan 8.250 nan 0.000 0.442 175 N N -0.387 118.117 118.700 -0.326 0.000 2.084 175 N HA -0.151 4.591 4.740 0.003 0.000 0.190 175 N C 1.670 177.067 175.510 -0.190 0.000 1.030 175 N CA 1.444 54.381 53.050 -0.188 0.000 0.849 175 N CB 0.012 38.447 38.487 -0.087 0.000 1.012 175 N HN 0.136 nan 8.380 nan 0.000 0.423 176 V N -1.129 118.653 119.914 -0.219 0.000 2.970 176 V HA -0.027 4.095 4.120 0.003 0.000 0.260 176 V C 1.634 177.632 176.094 -0.160 0.000 1.100 176 V CA 1.659 63.877 62.300 -0.137 0.000 1.122 176 V CB -0.834 30.902 31.823 -0.146 0.000 0.721 176 V HN 0.344 nan 8.190 nan 0.000 0.483 177 T N -2.969 111.373 114.554 -0.354 0.000 3.174 177 T HA 0.286 4.638 4.350 0.003 0.000 0.269 177 T C 0.384 174.899 174.700 -0.307 0.000 1.017 177 T CA 0.094 61.965 62.100 -0.381 0.000 0.899 177 T CB -0.962 67.466 68.868 -0.734 0.000 1.077 177 T HN 0.473 nan 8.240 nan 0.000 0.552 178 N N 3.695 122.268 118.700 -0.211 0.000 2.686 178 N HA -0.260 4.482 4.740 0.003 0.000 0.261 178 N C 0.390 175.802 175.510 -0.163 0.000 1.001 178 N CA 1.098 54.065 53.050 -0.138 0.000 0.764 178 N CB -1.821 36.640 38.487 -0.043 0.000 0.898 178 N HN 0.989 nan 8.380 nan 0.000 0.544 179 N N -1.497 117.049 118.700 -0.255 0.000 2.948 179 N HA -0.284 4.458 4.740 0.003 0.000 0.239 179 N C -0.435 175.013 175.510 -0.103 0.000 0.954 179 N CA 1.353 54.307 53.050 -0.161 0.000 0.941 179 N CB -2.159 36.304 38.487 -0.040 0.000 1.101 179 N HN 0.451 nan 8.380 nan 0.000 0.579 180 F N -1.553 118.197 119.950 -0.333 0.000 2.905 180 F HA -0.210 4.318 4.527 0.003 0.000 0.311 180 F C 0.367 176.011 175.800 -0.260 0.000 1.005 180 F CA 0.869 58.498 58.000 -0.617 0.000 1.029 180 F CB -1.527 37.014 39.000 -0.765 0.000 1.151 180 F HN 0.417 nan 8.300 nan 0.000 0.805 181 D N 1.408 121.821 120.400 0.021 0.000 2.358 181 D HA 0.097 4.739 4.640 0.003 0.000 0.258 181 D C 1.076 177.516 176.300 0.233 0.000 1.223 181 D CA 0.169 54.234 54.000 0.109 0.000 0.886 181 D CB 1.134 41.970 40.800 0.060 0.000 1.120 181 D HN 0.397 nan 8.370 nan 0.000 0.482 182 E N 2.354 122.676 120.200 0.204 0.000 2.502 182 E HA 0.040 4.392 4.350 0.003 0.000 0.194 182 E C 0.077 176.752 176.600 0.125 0.000 1.062 182 E CA 0.149 56.676 56.400 0.211 0.000 0.867 182 E CB 0.187 29.981 29.700 0.157 0.000 0.888 182 E HN 0.339 nan 8.360 nan 0.000 0.510 183 R N 0.642 121.204 120.500 0.104 0.000 2.560 183 R HA 0.271 4.613 4.340 0.003 0.000 0.270 183 R C -2.327 174.013 176.300 0.068 0.000 1.074 183 R CA -1.877 54.265 56.100 0.071 0.000 1.140 183 R CB -0.041 30.294 30.300 0.057 0.000 1.073 183 R HN -0.074 nan 8.270 nan 0.000 0.527 184 P HA -0.102 nan 4.420 nan 0.000 0.266 184 P C 0.602 177.934 177.300 0.054 0.000 1.186 184 P CA 0.228 63.355 63.100 0.045 0.000 0.767 184 P CB 0.394 32.116 31.700 0.036 0.000 0.820 185 I N 1.125 121.730 120.570 0.059 0.000 2.335 185 I HA -0.249 3.923 4.170 0.003 0.000 0.251 185 I C 2.133 178.282 176.117 0.053 0.000 1.129 185 I CA 2.036 63.375 61.300 0.066 0.000 1.402 185 I CB -1.913 36.132 38.000 0.074 0.000 1.069 185 I HN 0.404 nan 8.210 nan 0.000 0.424 186 S N 1.580 117.308 115.700 0.047 0.000 2.377 186 S HA -0.214 4.258 4.470 0.003 0.000 0.224 186 S C 1.957 176.577 174.600 0.033 0.000 1.042 186 S CA 1.624 59.847 58.200 0.038 0.000 1.086 186 S CB -1.436 61.785 63.200 0.035 0.000 0.995 186 S HN 0.337 nan 8.310 nan 0.000 0.428 187 V N 1.918 121.852 119.914 0.033 0.000 3.623 187 V HA 0.389 4.511 4.120 0.003 0.000 0.274 187 V C 1.321 177.433 176.094 0.030 0.000 1.244 187 V CA 0.911 63.228 62.300 0.029 0.000 1.182 187 V CB -1.094 30.746 31.823 0.028 0.000 0.925 187 V HN 1.079 nan 8.190 nan 0.000 0.462 188 G N -0.769 108.053 108.800 0.036 0.000 2.141 188 G HA2 -0.179 3.783 3.960 0.003 0.000 0.242 188 G HA3 -0.179 3.783 3.960 0.003 0.000 0.242 188 G C 0.573 175.502 174.900 0.048 0.000 0.982 188 G CA 0.256 45.377 45.100 0.036 0.000 0.662 188 G HN 1.197 nan 8.290 nan 0.000 0.527 189 G N -0.960 107.876 108.800 0.061 0.000 2.508 189 G HA2 0.500 4.462 3.960 0.003 0.000 0.278 189 G HA3 0.500 4.462 3.960 0.003 0.000 0.278 189 G C 0.697 175.661 174.900 0.108 0.000 1.389 189 G CA 0.211 45.360 45.100 0.081 0.000 1.050 189 G HN 0.227 nan 8.290 nan 0.000 0.522 190 N N -1.145 117.644 118.700 0.149 0.000 2.181 190 N HA 0.034 4.776 4.740 0.003 0.000 0.207 190 N C 0.336 175.977 175.510 0.218 0.000 1.182 190 N CA -0.115 53.048 53.050 0.188 0.000 0.893 190 N CB 0.925 39.528 38.487 0.193 0.000 1.032 190 N HN 0.311 nan 8.380 nan 0.000 0.513 191 K N 1.372 121.869 120.400 0.162 0.000 2.339 191 K HA 0.191 4.513 4.320 0.003 0.000 0.286 191 K C 0.869 177.448 176.600 -0.035 0.000 1.050 191 K CA 0.012 56.282 56.287 -0.029 0.000 0.956 191 K CB 0.856 33.331 32.500 -0.041 0.000 0.990 191 K HN -0.043 nan 8.250 nan 0.000 0.475 192 M N 1.804 121.352 119.600 -0.085 0.000 2.653 192 M HA 0.199 4.681 4.480 0.003 0.000 0.259 192 M C 0.686 176.969 176.300 -0.028 0.000 1.244 192 M CA 0.216 55.507 55.300 -0.016 0.000 1.163 192 M CB 1.199 33.819 32.600 0.035 0.000 1.309 192 M HN 0.803 nan 8.290 nan 0.000 0.509 193 G N 0.703 109.456 108.800 -0.078 0.000 2.489 193 G HA2 0.485 4.447 3.960 0.003 0.000 0.291 193 G HA3 0.485 4.447 3.960 0.003 0.000 0.291 193 G C -1.985 172.861 174.900 -0.089 0.000 1.487 193 G CA -0.782 44.289 45.100 -0.048 0.000 0.795 193 G HN 0.225 nan 8.290 nan 0.000 0.513 194 E N -0.512 119.640 120.200 -0.080 0.000 2.331 194 E HA 0.616 4.968 4.350 0.003 0.000 0.275 194 E C 0.509 177.007 176.600 -0.170 0.000 0.895 194 E CA -0.679 55.602 56.400 -0.199 0.000 0.753 194 E CB 2.447 32.023 29.700 -0.207 0.000 1.216 194 E HN 0.661 nan 8.360 nan 0.000 0.434 195 G N 0.841 109.340 108.800 -0.502 0.000 2.651 195 G HA2 0.450 4.412 3.960 0.003 0.000 0.226 195 G HA3 0.450 4.412 3.960 0.003 0.000 0.226 195 G C 0.724 175.421 174.900 -0.338 0.000 1.542 195 G CA 0.446 45.410 45.100 -0.227 0.000 0.868 195 G HN 0.736 nan 8.290 nan 0.000 0.588 196 G N -0.613 107.831 108.800 -0.593 0.000 3.942 196 G HA2 -0.005 3.957 3.960 0.003 0.000 0.219 196 G HA3 -0.005 3.957 3.960 0.003 0.000 0.219 196 G C 1.203 175.982 174.900 -0.202 0.000 0.869 196 G CA 0.666 45.595 45.100 -0.285 0.000 0.851 196 G HN 0.601 nan 8.290 nan 0.000 0.560 197 F N 1.497 121.448 119.950 0.002 0.000 2.126 197 F HA 0.414 4.943 4.527 0.004 0.000 0.299 197 F C 1.166 176.979 175.800 0.021 0.000 1.096 197 F CA 1.230 59.238 58.000 0.013 0.000 1.255 197 F CB -0.626 38.381 39.000 0.012 0.000 0.997 197 F HN 0.563 nan 8.300 nan 0.000 0.479 198 G N -0.636 107.691 108.800 -0.789 0.000 2.341 198 G HA2 0.478 4.440 3.960 0.003 0.000 0.299 198 G HA3 0.478 4.440 3.960 0.003 0.000 0.299 198 G C -2.065 172.463 174.900 -0.620 0.000 1.274 198 G CA -0.256 44.610 45.100 -0.389 0.000 0.853 198 G HN 0.153 nan 8.290 nan 0.000 0.493 199 V N -0.179 119.612 119.914 -0.205 0.000 2.735 199 V HA 0.665 4.787 4.120 0.003 0.000 0.310 199 V C -0.212 175.767 176.094 -0.192 0.000 1.061 199 V CA -0.747 61.395 62.300 -0.264 0.000 0.913 199 V CB 1.748 33.396 31.823 -0.292 0.000 1.005 199 V HN 0.720 nan 8.190 nan 0.000 0.428 200 V N 4.215 123.983 119.914 -0.244 0.000 2.394 200 V HA 0.497 4.619 4.120 0.003 0.000 0.282 200 V C -1.037 174.863 176.094 -0.323 0.000 1.031 200 V CA -0.649 61.585 62.300 -0.110 0.000 0.881 200 V CB 1.057 32.915 31.823 0.059 0.000 0.982 200 V HN 0.743 nan 8.190 nan 0.000 0.451 201 Y N 2.463 122.835 120.300 0.121 0.000 2.393 201 Y HA 0.453 5.004 4.550 0.002 0.000 0.341 201 Y C 0.392 176.276 175.900 -0.027 0.000 0.988 201 Y CA -0.793 57.349 58.100 0.070 0.000 1.078 201 Y CB 1.823 40.363 38.460 0.134 0.000 1.203 201 Y HN 0.502 nan 8.280 nan 0.000 0.453 202 K N 2.008 122.432 120.400 0.040 0.000 2.379 202 K HA 0.468 4.790 4.320 0.003 0.000 0.284 202 K C -0.040 176.270 176.600 -0.482 0.000 1.044 202 K CA -0.060 56.089 56.287 -0.229 0.000 0.974 202 K CB 0.243 32.594 32.500 -0.249 0.000 0.962 202 K HN 0.923 nan 8.250 nan 0.000 0.474 203 G N 2.869 111.287 108.800 -0.637 0.000 2.498 203 G HA2 0.515 4.477 3.960 0.003 0.000 0.312 203 G HA3 0.515 4.477 3.960 0.003 0.000 0.312 203 G C -1.777 172.537 174.900 -0.976 0.000 1.230 203 G CA -0.657 44.007 45.100 -0.727 0.000 0.968 203 G HN 0.552 nan 8.290 nan 0.000 0.481 204 Y N -0.016 120.205 120.300 -0.132 0.000 2.349 204 Y HA 0.544 5.096 4.550 0.003 0.000 0.324 204 Y C -0.369 175.481 175.900 -0.084 0.000 1.005 204 Y CA -1.104 56.932 58.100 -0.106 0.000 1.240 204 Y CB 2.244 40.645 38.460 -0.098 0.000 1.117 204 Y HN 0.428 nan 8.280 nan 0.000 0.463 205 V N 4.295 124.230 119.914 0.035 0.000 2.524 205 V HA 0.539 4.661 4.120 0.003 0.000 0.297 205 V C -0.780 175.348 176.094 0.056 0.000 1.035 205 V CA -0.680 61.644 62.300 0.041 0.000 0.867 205 V CB 1.312 33.150 31.823 0.025 0.000 1.004 205 V HN 0.901 nan 8.190 nan 0.000 0.426 206 N N 5.487 124.217 118.700 0.050 0.000 2.924 206 N HA -0.140 4.602 4.740 0.003 0.000 0.246 206 N C 0.479 176.012 175.510 0.038 0.000 1.120 206 N CA 0.852 53.925 53.050 0.038 0.000 0.691 206 N CB -1.375 37.135 38.487 0.038 0.000 1.036 206 N HN 0.952 nan 8.380 nan 0.000 0.557 207 N N -3.674 115.050 118.700 0.039 0.000 2.857 207 N HA -0.203 4.539 4.740 0.003 0.000 0.242 207 N C -0.777 174.769 175.510 0.060 0.000 0.983 207 N CA 1.890 54.963 53.050 0.038 0.000 0.934 207 N CB -1.158 37.343 38.487 0.023 0.000 1.115 207 N HN 0.469 nan 8.380 nan 0.000 0.593 208 T N 1.816 116.409 114.554 0.066 0.000 2.743 208 T HA 0.287 4.639 4.350 0.003 0.000 0.292 208 T C 0.313 175.041 174.700 0.047 0.000 0.972 208 T CA -0.155 61.982 62.100 0.062 0.000 0.967 208 T CB 1.753 70.656 68.868 0.058 0.000 0.926 208 T HN -0.039 nan 8.240 nan 0.000 0.459 209 T N 3.957 118.531 114.554 0.035 0.000 2.884 209 T HA 0.472 4.824 4.350 0.003 0.000 0.298 209 T C 0.475 175.123 174.700 -0.086 0.000 0.998 209 T CA -0.449 61.588 62.100 -0.104 0.000 1.124 209 T CB 0.395 69.137 68.868 -0.209 0.000 0.931 209 T HN 0.573 nan 8.240 nan 0.000 0.531 210 V N -0.142 119.654 119.914 -0.198 0.000 3.160 210 V HA 1.006 5.128 4.120 0.003 0.000 0.310 210 V C -0.769 175.296 176.094 -0.048 0.000 1.181 210 V CA -1.619 60.654 62.300 -0.045 0.000 1.047 210 V CB 1.782 33.567 31.823 -0.063 0.000 1.068 210 V HN 0.951 nan 8.190 nan 0.000 0.441 211 A N 1.303 124.198 122.820 0.125 0.000 2.287 211 A HA 0.824 5.146 4.320 0.003 0.000 0.317 211 A C -0.663 177.038 177.584 0.195 0.000 1.220 211 A CA -0.607 51.540 52.037 0.183 0.000 0.835 211 A CB 1.134 20.294 19.000 0.266 0.000 1.180 211 A HN 1.376 nan 8.150 nan 0.000 0.500 212 V N 3.500 123.523 119.914 0.181 0.000 2.357 212 V HA 0.356 4.478 4.120 0.003 0.000 0.284 212 V C 0.224 176.542 176.094 0.374 0.000 1.018 212 V CA -0.617 61.818 62.300 0.225 0.000 0.841 212 V CB 1.330 33.261 31.823 0.180 0.000 0.991 212 V HN 0.852 nan 8.190 nan 0.000 0.437 213 K N 4.657 125.278 120.400 0.370 0.000 2.263 213 K HA 0.405 4.727 4.320 0.003 0.000 0.272 213 K C -0.462 176.349 176.600 0.351 0.000 1.033 213 K CA -0.621 55.898 56.287 0.387 0.000 0.884 213 K CB 0.954 33.716 32.500 0.437 0.000 1.107 213 K HN 0.606 nan 8.250 nan 0.000 0.460 214 K N 6.151 126.744 120.400 0.323 0.000 2.263 214 K HA 0.254 4.576 4.320 0.003 0.000 0.272 214 K C -0.366 176.307 176.600 0.122 0.000 1.033 214 K CA -0.530 55.854 56.287 0.162 0.000 0.884 214 K CB 0.614 33.092 32.500 -0.036 0.000 1.107 214 K HN 0.558 nan 8.250 nan 0.000 0.460 215 L N 2.966 124.260 121.223 0.118 0.000 2.426 215 L HA 0.365 4.707 4.340 0.003 0.000 0.271 215 L C 0.133 177.009 176.870 0.011 0.000 1.169 215 L CA -0.426 54.479 54.840 0.109 0.000 0.836 215 L CB 1.166 43.308 42.059 0.139 0.000 1.112 215 L HN 0.678 nan 8.230 nan 0.000 0.465 216 A N 2.281 125.099 122.820 -0.004 0.000 2.374 216 A HA 0.762 5.084 4.320 0.003 0.000 0.305 216 A C -0.333 177.233 177.584 -0.030 0.000 1.053 216 A CA -0.573 51.439 52.037 -0.042 0.000 0.726 216 A CB 1.496 20.451 19.000 -0.075 0.000 1.229 216 A HN 0.760 nan 8.150 nan 0.000 0.431 217 A N 3.722 126.522 122.820 -0.033 0.000 2.450 217 A HA 0.640 4.962 4.320 0.003 0.000 0.255 217 A C 0.009 177.577 177.584 -0.026 0.000 1.096 217 A CA 0.269 52.291 52.037 -0.024 0.000 0.778 217 A CB -0.173 18.809 19.000 -0.029 0.000 1.031 217 A HN 0.780 nan 8.150 nan 0.000 0.494 218 M N 2.920 122.510 119.600 -0.016 0.000 2.326 218 M HA 0.215 4.697 4.480 0.003 0.000 0.292 218 M C -0.555 175.740 176.300 -0.008 0.000 1.081 218 M CA -0.665 54.625 55.300 -0.017 0.000 0.919 218 M CB 1.576 34.162 32.600 -0.023 0.000 1.634 218 M HN 0.304 nan 8.290 nan 0.000 0.451 219 V N 2.871 122.780 119.914 -0.008 0.000 2.500 219 V HA -0.038 4.084 4.120 0.003 0.000 0.267 219 V C 0.527 176.621 176.094 0.001 0.000 0.977 219 V CA 1.413 63.711 62.300 -0.004 0.000 1.151 219 V CB -1.259 30.561 31.823 -0.005 0.000 1.013 219 V HN 1.136 nan 8.190 nan 0.000 0.467 220 D N 2.122 122.524 120.400 0.004 0.000 4.057 220 D HA -0.031 4.611 4.640 0.003 0.000 0.373 220 D C -0.074 176.233 176.300 0.011 0.000 0.400 220 D CA 0.223 54.228 54.000 0.009 0.000 0.785 220 D CB -0.208 40.600 40.800 0.012 0.000 1.546 220 D HN 0.618 nan 8.370 nan 0.000 0.160 221 I N 0.299 120.875 120.570 0.010 0.000 2.533 221 I HA 0.609 4.781 4.170 0.003 0.000 0.290 221 I C 0.097 176.218 176.117 0.007 0.000 1.056 221 I CA -0.815 60.493 61.300 0.013 0.000 1.057 221 I CB 2.027 40.041 38.000 0.023 0.000 1.240 221 I HN -0.200 nan 8.210 nan 0.000 0.423 222 T N 2.386 116.943 114.554 0.006 0.000 2.856 222 T HA -0.003 4.349 4.350 0.003 0.000 0.329 222 T C 0.761 175.460 174.700 -0.002 0.000 1.094 222 T CA 0.010 62.111 62.100 0.001 0.000 1.112 222 T CB -0.018 68.852 68.868 0.003 0.000 1.009 222 T HN 0.732 nan 8.240 nan 0.000 0.550 223 T N 2.430 116.977 114.554 -0.011 0.000 4.058 223 T HA 0.221 4.573 4.350 0.003 0.000 0.252 223 T C 0.902 175.592 174.700 -0.016 0.000 1.264 223 T CA -0.146 61.943 62.100 -0.019 0.000 1.094 223 T CB -0.422 68.426 68.868 -0.033 0.000 1.316 223 T HN 0.798 nan 8.240 nan 0.000 0.872 224 E N -0.129 120.070 120.200 -0.003 0.000 2.439 224 E HA -0.002 4.350 4.350 0.003 0.000 0.185 224 E C 0.949 177.559 176.600 0.017 0.000 0.959 224 E CA 0.189 56.591 56.400 0.004 0.000 1.481 224 E CB 0.402 30.104 29.700 0.002 0.000 2.277 224 E HN 0.172 nan 8.360 nan 0.000 0.950 225 E N 0.444 120.655 120.200 0.018 0.000 2.340 225 E HA 0.074 4.426 4.350 0.003 0.000 0.194 225 E C 1.632 178.257 176.600 0.042 0.000 0.996 225 E CA 0.210 56.627 56.400 0.027 0.000 0.869 225 E CB 0.362 30.075 29.700 0.022 0.000 0.835 225 E HN 0.184 nan 8.360 nan 0.000 0.493 226 L N 0.297 121.543 121.223 0.039 0.000 2.341 226 L HA 0.125 4.467 4.340 0.003 0.000 0.214 226 L C 1.817 178.734 176.870 0.079 0.000 1.115 226 L CA 1.398 56.272 54.840 0.057 0.000 0.820 226 L CB -0.054 42.025 42.059 0.033 0.000 0.944 226 L HN -0.082 nan 8.230 nan 0.000 0.452 227 K N -1.157 119.277 120.400 0.057 0.000 2.167 227 K HA -0.169 4.153 4.320 0.003 0.000 0.203 227 K C 2.123 178.812 176.600 0.148 0.000 1.052 227 K CA 0.898 57.238 56.287 0.089 0.000 0.956 227 K CB 0.036 32.557 32.500 0.034 0.000 0.735 227 K HN 0.234 nan 8.250 nan 0.000 0.451 228 Q N 1.084 120.940 119.800 0.093 0.000 2.123 228 Q HA -0.107 4.235 4.340 0.003 0.000 0.199 228 Q C 1.711 177.757 176.000 0.076 0.000 0.966 228 Q CA 1.653 57.500 55.803 0.073 0.000 0.845 228 Q CB 0.032 28.797 28.738 0.045 0.000 0.907 228 Q HN 0.428 nan 8.270 nan 0.000 0.439 229 Q N -1.127 118.728 119.800 0.092 0.000 2.079 229 Q HA -0.124 4.218 4.340 0.003 0.000 0.200 229 Q C 1.870 177.941 176.000 0.119 0.000 0.974 229 Q CA 1.281 57.137 55.803 0.088 0.000 0.840 229 Q CB -0.254 28.539 28.738 0.092 0.000 0.898 229 Q HN 0.432 nan 8.270 nan 0.000 0.430 230 F N 2.271 122.229 119.950 0.013 0.000 2.043 230 F HA -0.291 4.238 4.527 0.003 0.000 0.297 230 F C 1.764 177.541 175.800 -0.039 0.000 1.121 230 F CA 1.739 59.739 58.000 -0.000 0.000 1.199 230 F CB -0.009 38.993 39.000 0.004 0.000 0.968 230 F HN 0.043 nan 8.300 nan 0.000 0.478 231 D N -0.296 120.110 120.400 0.009 0.000 2.144 231 D HA -0.221 4.421 4.640 0.003 0.000 0.199 231 D C 2.060 178.276 176.300 -0.140 0.000 0.984 231 D CA 1.405 55.330 54.000 -0.125 0.000 0.834 231 D CB -0.533 40.273 40.800 0.009 0.000 0.955 231 D HN 0.372 nan 8.370 nan 0.000 0.465 232 Q N 0.849 120.611 119.800 -0.063 0.000 2.224 232 Q HA -0.160 4.182 4.340 0.003 0.000 0.203 232 Q C 1.808 177.772 176.000 -0.061 0.000 0.970 232 Q CA 1.332 57.109 55.803 -0.043 0.000 0.865 232 Q CB 0.026 28.762 28.738 -0.003 0.000 0.922 232 Q HN 0.175 nan 8.270 nan 0.000 0.445 233 E N -0.090 120.062 120.200 -0.081 0.000 2.028 233 E HA -0.155 4.197 4.350 0.003 0.000 0.191 233 E C 1.641 178.144 176.600 -0.161 0.000 0.988 233 E CA 1.586 57.955 56.400 -0.053 0.000 0.799 233 E CB -0.348 29.330 29.700 -0.037 0.000 0.755 233 E HN 0.489 nan 8.360 nan 0.000 0.447 234 I N 0.844 121.223 120.570 -0.318 0.000 2.163 234 I HA -0.293 3.879 4.170 0.003 0.000 0.243 234 I C 2.668 178.725 176.117 -0.099 0.000 1.085 234 I CA 1.494 62.591 61.300 -0.338 0.000 1.347 234 I CB -0.348 37.310 38.000 -0.570 0.000 1.044 234 I HN 0.131 nan 8.210 nan 0.000 0.408 235 K N 0.650 120.984 120.400 -0.111 0.000 2.032 235 K HA -0.189 4.133 4.320 0.003 0.000 0.209 235 K C 2.089 178.656 176.600 -0.055 0.000 1.048 235 K CA 1.799 58.056 56.287 -0.050 0.000 0.927 235 K CB -0.047 32.429 32.500 -0.040 0.000 0.712 235 K HN 0.157 nan 8.250 nan 0.000 0.441 236 V N 1.249 121.085 119.914 -0.130 0.000 2.379 236 V HA -0.236 3.886 4.120 0.003 0.000 0.245 236 V C 2.411 178.346 176.094 -0.264 0.000 1.044 236 V CA 1.308 63.436 62.300 -0.287 0.000 1.036 236 V CB -0.320 31.246 31.823 -0.429 0.000 0.664 236 V HN 0.381 nan 8.190 nan 0.000 0.453 237 M N -0.116 119.377 119.600 -0.179 0.000 2.358 237 M HA -0.081 4.401 4.480 0.003 0.000 0.264 237 M C 2.255 178.703 176.300 0.247 0.000 1.064 237 M CA 1.800 57.075 55.300 -0.042 0.000 1.093 237 M CB -1.279 31.287 32.600 -0.058 0.000 1.401 237 M HN 0.437 nan 8.290 nan 0.000 0.440 238 A N -0.350 122.616 122.820 0.245 0.000 1.898 238 A HA -0.123 4.199 4.320 0.003 0.000 0.214 238 A C 2.287 179.885 177.584 0.024 0.000 1.183 238 A CA 1.450 53.551 52.037 0.106 0.000 0.622 238 A CB -0.283 18.743 19.000 0.043 0.000 0.824 238 A HN 0.267 nan 8.150 nan 0.000 0.444 239 K N -0.948 119.469 120.400 0.028 0.000 2.116 239 K HA 0.055 4.377 4.320 0.003 0.000 0.203 239 K C -0.325 176.337 176.600 0.104 0.000 1.052 239 K CA 0.752 57.072 56.287 0.054 0.000 0.952 239 K CB -0.222 32.327 32.500 0.082 0.000 0.729 239 K HN 0.445 nan 8.250 nan 0.000 0.446 240 C N 1.744 121.092 119.300 0.079 0.000 2.291 240 C HA 0.494 4.956 4.460 0.003 0.000 0.322 240 C C -1.272 173.789 174.990 0.118 0.000 1.205 240 C CA -0.995 58.172 59.018 0.248 0.000 1.495 240 C CB 0.248 28.077 27.740 0.149 0.000 2.127 240 C HN 0.303 nan 8.230 nan 0.000 0.452 241 Q N 2.758 122.620 119.800 0.104 0.000 2.330 241 Q HA 0.647 4.989 4.340 0.003 0.000 0.269 241 Q C -0.374 175.441 176.000 -0.308 0.000 1.022 241 Q CA -0.113 55.658 55.803 -0.054 0.000 0.796 241 Q CB 1.737 30.478 28.738 0.006 0.000 1.271 241 Q HN 0.855 nan 8.270 nan 0.000 0.450 242 H N 0.704 119.495 119.070 -0.465 0.000 3.042 242 H HA 0.078 4.636 4.556 0.003 0.000 0.346 242 H C -0.237 174.909 175.328 -0.303 0.000 1.294 242 H CA -0.296 55.382 56.048 -0.616 0.000 1.141 242 H CB 1.889 30.927 29.762 -1.207 0.000 1.872 242 H HN 0.834 nan 8.280 nan 0.000 0.541 243 E N 1.495 121.213 120.200 -0.802 0.000 2.347 243 E HA -0.078 4.274 4.350 0.003 0.000 0.196 243 E C -0.300 176.186 176.600 -0.190 0.000 1.008 243 E CA 1.267 57.421 56.400 -0.410 0.000 0.852 243 E CB 0.012 29.460 29.700 -0.419 0.000 0.783 243 E HN 0.479 nan 8.360 nan 0.000 0.505 244 N N 0.251 118.944 118.700 -0.013 0.000 2.321 244 N HA 0.285 5.027 4.740 0.003 0.000 0.242 244 N C -1.277 174.300 175.510 0.112 0.000 1.141 244 N CA -0.178 52.936 53.050 0.106 0.000 0.864 244 N CB 0.596 39.182 38.487 0.164 0.000 1.100 244 N HN 0.060 nan 8.380 nan 0.000 0.510 245 L N -0.002 121.272 121.223 0.086 0.000 2.393 245 L HA 0.553 4.895 4.340 0.003 0.000 0.260 245 L C 0.251 177.182 176.870 0.102 0.000 1.002 245 L CA -1.520 53.401 54.840 0.136 0.000 0.818 245 L CB 1.599 43.735 42.059 0.127 0.000 1.369 245 L HN -0.149 nan 8.230 nan 0.000 0.412 246 V N -1.287 118.719 119.914 0.154 0.000 3.376 246 V HA 0.276 4.398 4.120 0.003 0.000 0.303 246 V C -0.088 176.108 176.094 0.170 0.000 1.100 246 V CA -0.374 61.992 62.300 0.110 0.000 1.126 246 V CB 0.997 32.829 31.823 0.016 0.000 1.085 246 V HN 0.925 nan 8.190 nan 0.000 0.480 247 E N 1.438 121.757 120.200 0.198 0.000 2.155 247 E HA 0.483 4.835 4.350 0.003 0.000 0.264 247 E C -1.110 175.660 176.600 0.282 0.000 0.886 247 E CA -0.924 55.599 56.400 0.207 0.000 0.752 247 E CB 1.630 31.415 29.700 0.141 0.000 1.133 247 E HN 0.790 nan 8.360 nan 0.000 0.414 248 L N 5.777 127.107 121.223 0.177 0.000 2.360 248 L HA 0.183 4.525 4.340 0.003 0.000 0.276 248 L C -0.009 176.855 176.870 -0.009 0.000 1.121 248 L CA 0.492 55.244 54.840 -0.146 0.000 0.845 248 L CB 0.687 42.418 42.059 -0.547 0.000 1.143 248 L HN 0.870 nan 8.230 nan 0.000 0.452 249 L N 4.505 125.736 121.223 0.013 0.000 2.253 249 L HA 0.443 4.785 4.340 0.003 0.000 0.205 249 L C 1.098 178.182 176.870 0.356 0.000 1.078 249 L CA 0.611 55.594 54.840 0.239 0.000 0.805 249 L CB -0.391 41.830 42.059 0.270 0.000 0.963 249 L HN 0.840 nan 8.230 nan 0.000 0.459 250 G N -0.843 108.108 108.800 0.252 0.000 2.341 250 G HA2 0.415 4.377 3.960 0.003 0.000 0.299 250 G HA3 0.415 4.377 3.960 0.003 0.000 0.299 250 G C -1.960 173.153 174.900 0.355 0.000 1.274 250 G CA -0.317 45.022 45.100 0.398 0.000 0.853 250 G HN -0.026 nan 8.290 nan 0.000 0.493 251 F N -1.784 118.329 119.950 0.271 0.000 2.686 251 F HA 0.889 5.418 4.527 0.003 0.000 0.311 251 F C -0.646 175.355 175.800 0.336 0.000 1.128 251 F CA -1.212 56.939 58.000 0.252 0.000 0.946 251 F CB 1.636 40.732 39.000 0.159 0.000 1.336 251 F HN 0.555 nan 8.300 nan 0.000 0.457 252 S N -0.008 115.961 115.700 0.449 0.000 2.536 252 S HA 0.604 5.076 4.470 0.003 0.000 0.287 252 S C -0.465 174.305 174.600 0.283 0.000 1.101 252 S CA -0.490 57.890 58.200 0.300 0.000 0.950 252 S CB 1.936 65.317 63.200 0.301 0.000 1.056 252 S HN 0.740 nan 8.310 nan 0.000 0.481 253 S N 0.228 116.030 115.700 0.171 0.000 2.787 253 S HA 0.157 4.629 4.470 0.003 0.000 0.255 253 S C -0.766 173.785 174.600 -0.081 0.000 1.051 253 S CA -0.577 57.606 58.200 -0.029 0.000 1.124 253 S CB 0.021 63.266 63.200 0.075 0.000 1.104 253 S HN 0.781 nan 8.310 nan 0.000 0.623 254 D N 0.756 121.132 120.400 -0.041 0.000 2.414 254 D HA 0.629 5.271 4.640 0.003 0.000 0.232 254 D C 0.865 177.014 176.300 -0.251 0.000 1.070 254 D CA -0.416 53.531 54.000 -0.089 0.000 0.839 254 D CB 0.843 41.651 40.800 0.013 0.000 1.079 254 D HN 0.138 nan 8.370 nan 0.000 0.521 255 G N 2.328 110.843 108.800 -0.474 0.000 2.367 255 G HA2 -0.218 3.744 3.960 0.003 0.000 0.181 255 G HA3 -0.218 3.744 3.960 0.003 0.000 0.181 255 G C 0.420 174.736 174.900 -0.974 0.000 1.000 255 G CA -0.105 44.355 45.100 -1.066 0.000 0.693 255 G HN 0.566 nan 8.290 nan 0.000 0.480 256 D N 0.171 120.215 120.400 -0.595 0.000 3.039 256 D HA -0.135 4.507 4.640 0.003 0.000 0.222 256 D C 1.055 177.151 176.300 -0.340 0.000 1.179 256 D CA 1.576 55.348 54.000 -0.379 0.000 0.880 256 D CB -0.579 40.064 40.800 -0.262 0.000 1.115 256 D HN 0.602 nan 8.370 nan 0.000 0.416 257 D N -0.435 119.723 120.400 -0.404 0.000 2.194 257 D HA 0.052 4.694 4.640 0.003 0.000 0.204 257 D C 0.795 176.986 176.300 -0.181 0.000 0.964 257 D CA 0.633 54.496 54.000 -0.229 0.000 0.846 257 D CB 0.307 41.012 40.800 -0.158 0.000 0.962 257 D HN 0.336 nan 8.370 nan 0.000 0.490 258 L N 0.038 121.134 121.223 -0.213 0.000 1.935 258 L HA -0.205 4.137 4.340 0.003 0.000 0.474 258 L C -0.970 175.898 176.870 -0.003 0.000 1.002 258 L CA -0.267 54.412 54.840 -0.269 0.000 1.232 258 L CB -1.076 40.652 42.059 -0.552 0.000 1.316 258 L HN 0.169 nan 8.230 nan 0.000 0.686 259 C N 4.542 123.948 119.300 0.177 0.000 2.712 259 C HA 0.875 5.337 4.460 0.003 0.000 0.308 259 C C 0.064 175.311 174.990 0.428 0.000 1.201 259 C CA -0.893 58.309 59.018 0.307 0.000 1.554 259 C CB 1.517 29.436 27.740 0.297 0.000 2.117 259 C HN 0.563 nan 8.230 nan 0.000 0.480 260 L N 2.188 123.596 121.223 0.308 0.000 2.346 260 L HA 0.795 5.137 4.340 0.003 0.000 0.276 260 L C -0.755 176.065 176.870 -0.083 0.000 1.006 260 L CA -0.490 54.408 54.840 0.096 0.000 0.817 260 L CB 1.661 43.746 42.059 0.044 0.000 1.272 260 L HN 0.408 nan 8.230 nan 0.000 0.421 261 V N 2.475 122.223 119.914 -0.277 0.000 2.444 261 V HA 0.485 4.607 4.120 0.003 0.000 0.294 261 V C -0.919 174.951 176.094 -0.372 0.000 1.022 261 V CA -0.702 61.461 62.300 -0.229 0.000 0.850 261 V CB 1.198 32.873 31.823 -0.247 0.000 0.992 261 V HN 0.454 nan 8.190 nan 0.000 0.426 262 Y N 1.855 122.181 120.300 0.045 0.000 2.598 262 Y HA 0.617 5.169 4.550 0.003 0.000 0.340 262 Y C 0.313 176.255 175.900 0.071 0.000 1.038 262 Y CA -1.313 56.822 58.100 0.058 0.000 1.100 262 Y CB 1.576 40.066 38.460 0.051 0.000 1.281 262 Y HN 0.357 nan 8.280 nan 0.000 0.488 263 V N 2.068 122.138 119.914 0.260 0.000 2.599 263 V HA -0.164 3.958 4.120 0.003 0.000 0.300 263 V C -0.296 175.913 176.094 0.192 0.000 1.034 263 V CA -0.148 62.264 62.300 0.188 0.000 1.115 263 V CB -0.451 31.455 31.823 0.138 0.000 0.934 263 V HN 0.674 nan 8.190 nan 0.000 0.485 264 Y N 5.998 126.321 120.300 0.039 0.000 2.425 264 Y HA 0.318 4.870 4.550 0.004 0.000 0.331 264 Y C 0.366 176.253 175.900 -0.021 0.000 1.157 264 Y CA -0.520 57.583 58.100 0.005 0.000 1.372 264 Y CB 0.733 39.184 38.460 -0.015 0.000 1.253 264 Y HN 0.481 nan 8.280 nan 0.000 0.536 265 M N 9.456 128.696 119.600 -0.600 0.000 2.103 265 M HA 0.200 4.682 4.480 0.003 0.000 0.350 265 M C -1.962 173.796 176.300 -0.903 0.000 1.100 265 M CA -2.322 52.629 55.300 -0.581 0.000 1.042 265 M CB 0.791 33.194 32.600 -0.329 0.000 1.368 265 M HN 0.545 nan 8.290 nan 0.000 0.404 266 P HA -0.035 nan 4.420 nan 0.000 0.234 266 P C 0.467 177.537 177.300 -0.383 0.000 1.167 266 P CA 1.045 63.709 63.100 -0.727 0.000 0.763 266 P CB 0.314 31.827 31.700 -0.312 0.000 0.835 267 N N -0.757 117.697 118.700 -0.409 0.000 2.200 267 N HA 0.167 4.909 4.740 0.003 0.000 0.224 267 N C 1.007 176.396 175.510 -0.202 0.000 1.179 267 N CA 0.701 53.538 53.050 -0.355 0.000 0.877 267 N CB 1.124 39.156 38.487 -0.758 0.000 1.072 267 N HN 0.079 nan 8.380 nan 0.000 0.519 268 G N 1.151 109.835 108.800 -0.193 0.000 2.601 268 G HA2 -0.287 3.675 3.960 0.003 0.000 0.252 268 G HA3 -0.287 3.675 3.960 0.003 0.000 0.252 268 G C -0.121 174.723 174.900 -0.093 0.000 1.294 268 G CA 0.009 45.045 45.100 -0.106 0.000 0.912 268 G HN 0.432 nan 8.290 nan 0.000 0.574 269 S N -0.763 114.907 115.700 -0.051 0.000 2.610 269 S HA 0.524 4.996 4.470 0.003 0.000 0.273 269 S C 1.441 176.036 174.600 -0.009 0.000 1.274 269 S CA 0.279 58.453 58.200 -0.043 0.000 1.023 269 S CB 1.724 64.903 63.200 -0.034 0.000 0.962 269 S HN 1.938 nan 8.310 nan 0.000 0.523 270 L N 1.910 123.128 121.223 -0.008 0.000 2.127 270 L HA 0.008 4.350 4.340 0.003 0.000 0.211 270 L C 1.999 178.890 176.870 0.034 0.000 1.089 270 L CA 1.599 56.452 54.840 0.022 0.000 0.757 270 L CB -1.105 40.962 42.059 0.014 0.000 0.899 270 L HN 0.866 nan 8.230 nan 0.000 0.434 271 L N -0.418 120.822 121.223 0.027 0.000 1.989 271 L HA -0.220 4.122 4.340 0.003 0.000 0.211 271 L C 2.020 178.918 176.870 0.047 0.000 1.071 271 L CA 2.130 56.997 54.840 0.046 0.000 0.749 271 L CB -0.851 41.235 42.059 0.046 0.000 0.890 271 L HN 0.312 nan 8.230 nan 0.000 0.431 272 D N -1.029 119.394 120.400 0.039 0.000 2.144 272 D HA -0.115 4.527 4.640 0.003 0.000 0.200 272 D C 2.266 178.598 176.300 0.053 0.000 0.978 272 D CA 0.636 54.662 54.000 0.043 0.000 0.833 272 D CB -0.173 40.647 40.800 0.034 0.000 0.961 272 D HN 0.151 nan 8.370 nan 0.000 0.470 273 R N 0.392 120.929 120.500 0.062 0.000 2.115 273 R HA 0.074 4.416 4.340 0.003 0.000 0.230 273 R C 2.396 178.739 176.300 0.071 0.000 1.111 273 R CA 0.212 56.365 56.100 0.088 0.000 0.976 273 R CB -0.920 29.463 30.300 0.138 0.000 0.870 273 R HN 0.297 nan 8.270 nan 0.000 0.445 274 L N 0.559 121.819 121.223 0.062 0.000 2.093 274 L HA -0.117 4.225 4.340 0.003 0.000 0.208 274 L C 1.966 178.868 176.870 0.053 0.000 1.085 274 L CA 1.635 56.509 54.840 0.057 0.000 0.755 274 L CB -0.392 41.701 42.059 0.057 0.000 0.904 274 L HN 0.215 nan 8.230 nan 0.000 0.435 275 S N -2.075 113.657 115.700 0.052 0.000 2.593 275 S HA -0.071 4.401 4.470 0.003 0.000 0.217 275 S C 1.167 175.794 174.600 0.045 0.000 0.966 275 S CA 0.131 58.360 58.200 0.048 0.000 0.914 275 S CB -0.647 62.582 63.200 0.047 0.000 0.776 275 S HN 0.484 nan 8.310 nan 0.000 0.523 276 C N 0.719 120.048 119.300 0.048 0.000 4.274 276 C HA -0.153 4.309 4.460 0.003 0.000 0.297 276 C C 0.497 175.514 174.990 0.045 0.000 1.446 276 C CA -0.151 58.895 59.018 0.048 0.000 2.016 276 C CB -3.190 24.574 27.740 0.041 0.000 1.273 276 C HN 0.820 nan 8.230 nan 0.000 0.782 277 L N 1.837 123.088 121.223 0.046 0.000 2.559 277 L HA 0.214 4.556 4.340 0.003 0.000 0.282 277 L C 1.049 177.945 176.870 0.043 0.000 1.232 277 L CA 1.716 56.581 54.840 0.042 0.000 0.885 277 L CB 0.169 42.252 42.059 0.040 0.000 1.131 277 L HN 0.484 nan 8.230 nan 0.000 0.498 278 D N 3.400 123.823 120.400 0.038 0.000 3.059 278 D HA -0.222 4.420 4.640 0.003 0.000 0.220 278 D C 0.993 177.317 176.300 0.040 0.000 1.169 278 D CA 1.407 55.430 54.000 0.038 0.000 0.902 278 D CB -1.476 39.349 40.800 0.041 0.000 1.116 278 D HN 1.270 nan 8.370 nan 0.000 0.417 279 G N -1.169 107.655 108.800 0.040 0.000 2.157 279 G HA2 -0.260 3.702 3.960 0.003 0.000 0.239 279 G HA3 -0.260 3.702 3.960 0.003 0.000 0.239 279 G C 0.461 175.388 174.900 0.045 0.000 0.982 279 G CA 0.975 46.098 45.100 0.039 0.000 0.650 279 G HN 1.030 nan 8.290 nan 0.000 0.527 280 T N 0.227 114.814 114.554 0.055 0.000 2.903 280 T HA 0.527 4.879 4.350 0.003 0.000 0.314 280 T C -1.672 173.060 174.700 0.054 0.000 1.078 280 T CA -0.580 61.561 62.100 0.068 0.000 1.114 280 T CB 1.520 70.446 68.868 0.096 0.000 0.987 280 T HN 0.201 nan 8.240 nan 0.000 0.548 281 P HA 0.318 nan 4.420 nan 0.000 0.271 281 P C -2.571 174.737 177.300 0.013 0.000 1.218 281 P CA -1.623 61.492 63.100 0.024 0.000 0.780 281 P CB -0.899 30.806 31.700 0.009 0.000 0.901 282 P HA 0.086 nan 4.420 nan 0.000 0.265 282 P C -0.161 177.129 177.300 -0.016 0.000 1.193 282 P CA 0.309 63.416 63.100 0.012 0.000 0.765 282 P CB 0.239 31.950 31.700 0.019 0.000 0.823 283 L N 1.834 123.048 121.223 -0.016 0.000 2.426 283 L HA 0.145 4.487 4.340 0.003 0.000 0.271 283 L C 1.243 178.111 176.870 -0.004 0.000 1.169 283 L CA -0.198 54.604 54.840 -0.063 0.000 0.836 283 L CB 0.252 42.285 42.059 -0.044 0.000 1.112 283 L HN 0.475 nan 8.230 nan 0.000 0.465 284 S N 1.939 117.628 115.700 -0.018 0.000 2.614 284 S HA 0.004 4.476 4.470 0.003 0.000 0.265 284 S C 0.947 175.630 174.600 0.140 0.000 1.303 284 S CA -0.661 57.583 58.200 0.072 0.000 1.000 284 S CB 0.685 63.922 63.200 0.061 0.000 0.935 284 S HN 0.846 nan 8.310 nan 0.000 0.551 285 W N 1.346 122.653 121.300 0.012 0.000 2.321 285 W HA -0.296 4.366 4.660 0.003 0.000 0.306 285 W C 2.121 178.663 176.519 0.037 0.000 1.217 285 W CA 2.211 59.569 57.345 0.022 0.000 1.257 285 W CB -0.626 28.851 29.460 0.029 0.000 1.145 285 W HN 1.093 nan 8.180 nan 0.000 0.509 286 H N 0.001 119.040 119.070 -0.052 0.000 2.289 286 H HA -0.239 4.319 4.556 0.003 0.000 0.296 286 H C 2.406 177.617 175.328 -0.196 0.000 1.091 286 H CA 3.197 59.161 56.048 -0.140 0.000 1.274 286 H CB -0.779 28.954 29.762 -0.047 0.000 1.364 286 H HN 0.067 nan 8.280 nan 0.000 0.490 287 M N -0.336 119.134 119.600 -0.217 0.000 2.132 287 M HA -0.133 4.349 4.480 0.003 0.000 0.263 287 M C 2.481 178.620 176.300 -0.270 0.000 1.065 287 M CA 1.544 56.682 55.300 -0.271 0.000 1.122 287 M CB -0.083 32.388 32.600 -0.215 0.000 1.365 287 M HN 0.276 nan 8.290 nan 0.000 0.411 288 R N -0.442 119.899 120.500 -0.264 0.000 2.096 288 R HA -0.197 4.145 4.340 0.003 0.000 0.240 288 R C 2.282 178.320 176.300 -0.437 0.000 1.139 288 R CA 1.821 57.740 56.100 -0.302 0.000 0.952 288 R CB -1.086 29.049 30.300 -0.275 0.000 0.854 288 R HN 0.457 nan 8.270 nan 0.000 0.436 289 C N 0.811 119.715 119.300 -0.661 0.000 2.413 289 C HA -0.131 4.331 4.460 0.003 0.000 0.276 289 C C 2.693 177.491 174.990 -0.320 0.000 1.236 289 C CA 0.853 59.540 59.018 -0.551 0.000 1.735 289 C CB -0.762 26.618 27.740 -0.600 0.000 2.031 289 C HN 0.533 nan 8.230 nan 0.000 0.474 290 K N 0.786 120.991 120.400 -0.324 0.000 2.063 290 K HA -0.151 4.171 4.320 0.003 0.000 0.208 290 K C 1.805 178.330 176.600 -0.125 0.000 1.048 290 K CA 1.694 57.853 56.287 -0.214 0.000 0.928 290 K CB -0.306 32.049 32.500 -0.242 0.000 0.713 290 K HN 0.475 nan 8.250 nan 0.000 0.442 291 I N 1.127 121.623 120.570 -0.124 0.000 2.252 291 I HA -0.240 3.932 4.170 0.003 0.000 0.245 291 I C 2.554 178.665 176.117 -0.010 0.000 1.102 291 I CA 1.162 62.431 61.300 -0.050 0.000 1.385 291 I CB -0.352 37.627 38.000 -0.034 0.000 1.064 291 I HN 0.314 nan 8.210 nan 0.000 0.414 292 A N 0.263 123.059 122.820 -0.040 0.000 1.908 292 A HA -0.272 4.050 4.320 0.003 0.000 0.218 292 A C 2.249 179.910 177.584 0.129 0.000 1.181 292 A CA 1.712 53.779 52.037 0.050 0.000 0.627 292 A CB -0.639 18.326 19.000 -0.059 0.000 0.818 292 A HN 0.490 nan 8.150 nan 0.000 0.445 293 Q N -0.794 119.019 119.800 0.022 0.000 2.046 293 Q HA -0.073 4.269 4.340 0.003 0.000 0.200 293 Q C 2.302 178.308 176.000 0.009 0.000 0.975 293 Q CA 1.120 56.932 55.803 0.016 0.000 0.836 293 Q CB -0.565 28.158 28.738 -0.025 0.000 0.896 293 Q HN 0.657 nan 8.270 nan 0.000 0.428 294 G N 1.320 110.119 108.800 -0.002 0.000 2.529 294 G HA2 -0.345 3.617 3.960 0.003 0.000 0.219 294 G HA3 -0.345 3.617 3.960 0.003 0.000 0.219 294 G C 1.557 176.455 174.900 -0.004 0.000 1.177 294 G CA 1.296 46.397 45.100 0.001 0.000 0.773 294 G HN 0.445 nan 8.290 nan 0.000 0.573 295 A N 1.058 123.888 122.820 0.017 0.000 1.908 295 A HA 0.201 4.523 4.320 0.003 0.000 0.218 295 A C 2.851 180.280 177.584 -0.258 0.000 1.181 295 A CA 2.555 54.578 52.037 -0.024 0.000 0.627 295 A CB -0.862 18.268 19.000 0.216 0.000 0.818 295 A HN 0.967 nan 8.150 nan 0.000 0.445 296 A N 0.219 122.878 122.820 -0.267 0.000 1.902 296 A HA -0.197 4.125 4.320 0.003 0.000 0.217 296 A C 1.899 179.329 177.584 -0.255 0.000 1.181 296 A CA 1.834 53.615 52.037 -0.426 0.000 0.623 296 A CB -0.638 18.276 19.000 -0.144 0.000 0.818 296 A HN 0.556 nan 8.150 nan 0.000 0.443 297 N N 0.372 119.004 118.700 -0.114 0.000 2.120 297 N HA -0.109 4.633 4.740 0.003 0.000 0.188 297 N C 1.834 177.276 175.510 -0.113 0.000 1.024 297 N CA 1.549 54.572 53.050 -0.046 0.000 0.852 297 N CB -0.940 37.597 38.487 0.083 0.000 1.003 297 N HN 0.465 nan 8.380 nan 0.000 0.424 298 G N 1.480 110.219 108.800 -0.101 0.000 2.421 298 G HA2 -0.170 3.792 3.960 0.003 0.000 0.216 298 G HA3 -0.170 3.792 3.960 0.003 0.000 0.216 298 G C 1.629 176.435 174.900 -0.158 0.000 1.171 298 G CA 0.512 45.541 45.100 -0.119 0.000 0.775 298 G HN 0.273 nan 8.290 nan 0.000 0.543 299 I N 1.077 121.488 120.570 -0.264 0.000 2.194 299 I HA -0.256 3.916 4.170 0.003 0.000 0.246 299 I C 2.621 178.490 176.117 -0.412 0.000 1.093 299 I CA 1.576 62.636 61.300 -0.400 0.000 1.355 299 I CB -0.352 37.295 38.000 -0.589 0.000 1.046 299 I HN 0.215 nan 8.210 nan 0.000 0.413 300 N N 1.193 119.720 118.700 -0.289 0.000 2.069 300 N HA -0.275 4.467 4.740 0.003 0.000 0.191 300 N C 1.874 177.313 175.510 -0.119 0.000 1.031 300 N CA 1.563 54.505 53.050 -0.179 0.000 0.852 300 N CB -0.376 38.045 38.487 -0.111 0.000 1.018 300 N HN 0.278 nan 8.380 nan 0.000 0.423 301 F N 0.779 120.540 119.950 -0.316 0.000 2.095 301 F HA -0.075 4.454 4.527 0.004 0.000 0.298 301 F C 1.941 177.649 175.800 -0.153 0.000 1.104 301 F CA 1.247 59.061 58.000 -0.311 0.000 1.232 301 F CB -0.331 38.278 39.000 -0.651 0.000 0.987 301 F HN 0.082 nan 8.300 nan 0.000 0.475 302 L N -0.696 120.551 121.223 0.039 0.000 2.012 302 L HA -0.303 4.039 4.340 0.003 0.000 0.210 302 L C 2.578 179.519 176.870 0.118 0.000 1.073 302 L CA 1.545 56.449 54.840 0.106 0.000 0.748 302 L CB -0.966 41.196 42.059 0.172 0.000 0.891 302 L HN 0.178 nan 8.230 nan 0.000 0.431 303 H N -0.371 118.652 119.070 -0.077 0.000 2.389 303 H HA -0.110 4.448 4.556 0.003 0.000 0.299 303 H C 2.182 177.349 175.328 -0.269 0.000 1.081 303 H CA 0.957 56.936 56.048 -0.115 0.000 1.345 303 H CB -0.131 29.589 29.762 -0.070 0.000 1.393 303 H HN 0.370 nan 8.280 nan 0.000 0.520 304 E N 0.236 120.323 120.200 -0.187 0.000 2.160 304 E HA -0.149 4.203 4.350 0.003 0.000 0.195 304 E C 0.703 176.948 176.600 -0.592 0.000 0.991 304 E CA 1.089 57.271 56.400 -0.363 0.000 0.810 304 E CB -0.079 29.433 29.700 -0.314 0.000 0.742 304 E HN 0.465 nan 8.360 nan 0.000 0.466 305 N N -0.237 118.168 118.700 -0.491 0.000 2.295 305 N HA 0.053 4.795 4.740 0.003 0.000 0.221 305 N C -1.081 174.205 175.510 -0.372 0.000 1.129 305 N CA 0.050 52.867 53.050 -0.388 0.000 0.836 305 N CB 0.156 38.511 38.487 -0.220 0.000 1.040 305 N HN 0.176 nan 8.380 nan 0.000 0.494 306 H N -1.908 117.046 119.070 -0.194 0.000 2.770 306 H HA -0.194 4.364 4.556 0.003 0.000 0.309 306 H C -0.793 174.284 175.328 -0.419 0.000 1.206 306 H CA 0.648 56.537 56.048 -0.264 0.000 1.147 306 H CB -2.323 27.275 29.762 -0.273 0.000 1.422 306 H HN 0.515 nan 8.280 nan 0.000 0.420 307 H N -0.627 118.475 119.070 0.053 0.000 2.572 307 H HA 0.618 5.176 4.556 0.004 0.000 0.359 307 H C 0.086 175.508 175.328 0.157 0.000 1.134 307 H CA -0.832 55.272 56.048 0.094 0.000 1.187 307 H CB 1.448 31.269 29.762 0.098 0.000 1.597 307 H HN 0.172 nan 8.280 nan 0.000 0.524 308 I N 2.290 123.013 120.570 0.255 0.000 2.406 308 I HA 0.075 4.247 4.170 0.003 0.000 0.290 308 I C 1.046 177.314 176.117 0.252 0.000 0.999 308 I CA -0.454 60.983 61.300 0.230 0.000 1.124 308 I CB 1.627 39.683 38.000 0.092 0.000 1.289 308 I HN 0.762 nan 8.210 nan 0.000 0.441 309 H N 6.703 125.892 119.070 0.198 0.000 2.333 309 H HA 0.036 4.594 4.556 0.003 0.000 0.302 309 H C 0.937 176.305 175.328 0.066 0.000 1.075 309 H CA 1.711 57.835 56.048 0.126 0.000 1.348 309 H CB 0.476 30.279 29.762 0.069 0.000 1.393 309 H HN 0.603 nan 8.280 nan 0.000 0.509 310 R N -0.652 119.973 120.500 0.207 0.000 3.884 310 R HA -0.169 4.173 4.340 0.003 0.000 0.464 310 R C -0.598 175.786 176.300 0.139 0.000 0.963 310 R CA 1.204 57.378 56.100 0.123 0.000 1.408 310 R CB -1.458 28.869 30.300 0.044 0.000 2.054 310 R HN 0.318 nan 8.270 nan 0.000 0.522 311 D N 0.404 120.982 120.400 0.296 0.000 2.968 311 D HA 0.209 4.851 4.640 0.003 0.000 0.301 311 D C -0.556 175.814 176.300 0.117 0.000 1.226 311 D CA -0.271 53.835 54.000 0.176 0.000 0.746 311 D CB 0.267 41.102 40.800 0.058 0.000 1.278 311 D HN 0.036 nan 8.370 nan 0.000 0.544 312 I N 2.594 123.174 120.570 0.016 0.000 2.452 312 I HA 0.196 4.368 4.170 0.003 0.000 0.287 312 I C 0.636 176.582 176.117 -0.285 0.000 1.079 312 I CA 0.302 61.488 61.300 -0.190 0.000 1.387 312 I CB 0.268 38.221 38.000 -0.080 0.000 1.404 312 I HN 0.259 nan 8.210 nan 0.000 0.522 313 K N 2.320 122.476 120.400 -0.408 0.000 2.607 313 K HA 0.324 4.646 4.320 0.003 0.000 0.287 313 K C 0.324 176.705 176.600 -0.365 0.000 0.996 313 K CA -0.668 55.151 56.287 -0.779 0.000 0.876 313 K CB 0.934 32.639 32.500 -1.325 0.000 1.496 313 K HN 0.296 nan 8.250 nan 0.000 0.415 314 S N -0.165 115.412 115.700 -0.206 0.000 2.423 314 S HA -0.124 4.348 4.470 0.003 0.000 0.231 314 S C 1.968 176.523 174.600 -0.076 0.000 1.014 314 S CA 0.796 58.958 58.200 -0.063 0.000 0.965 314 S CB -0.507 62.715 63.200 0.037 0.000 0.785 314 S HN 0.661 nan 8.310 nan 0.000 0.495 315 A N 2.338 125.103 122.820 -0.092 0.000 2.070 315 A HA 0.009 4.331 4.320 0.003 0.000 0.220 315 A C 1.696 179.206 177.584 -0.122 0.000 1.159 315 A CA 1.256 53.249 52.037 -0.073 0.000 0.656 315 A CB -0.449 18.529 19.000 -0.035 0.000 0.800 315 A HN 0.536 nan 8.150 nan 0.000 0.453 316 N N -0.558 118.036 118.700 -0.177 0.000 2.238 316 N HA 0.285 5.027 4.740 0.003 0.000 0.222 316 N C -0.735 174.644 175.510 -0.218 0.000 1.133 316 N CA 0.161 53.079 53.050 -0.221 0.000 0.854 316 N CB 0.443 38.786 38.487 -0.239 0.000 1.041 316 N HN 0.414 nan 8.380 nan 0.000 0.510 317 I N 1.643 122.119 120.570 -0.156 0.000 2.382 317 I HA 0.284 4.456 4.170 0.003 0.000 0.285 317 I C -0.223 175.833 176.117 -0.102 0.000 1.007 317 I CA -0.481 60.748 61.300 -0.118 0.000 1.142 317 I CB 1.343 39.304 38.000 -0.065 0.000 1.289 317 I HN -0.285 nan 8.210 nan 0.000 0.453 318 L N 6.471 127.623 121.223 -0.118 0.000 2.387 318 L HA 0.630 4.972 4.340 0.003 0.000 0.266 318 L C -0.566 176.233 176.870 -0.119 0.000 1.059 318 L CA -0.944 53.819 54.840 -0.127 0.000 0.801 318 L CB 1.330 43.290 42.059 -0.164 0.000 1.223 318 L HN 0.406 nan 8.230 nan 0.000 0.456 319 L N 1.020 122.147 121.223 -0.160 0.000 2.381 319 L HA 0.354 4.696 4.340 0.003 0.000 0.274 319 L C -0.572 176.116 176.870 -0.303 0.000 0.988 319 L CA -0.872 53.855 54.840 -0.189 0.000 0.824 319 L CB 1.928 43.891 42.059 -0.160 0.000 1.263 319 L HN 0.637 nan 8.230 nan 0.000 0.410 320 D N 2.001 122.242 120.400 -0.264 0.000 2.425 320 D HA -0.021 4.621 4.640 0.003 0.000 0.274 320 D C 0.871 176.954 176.300 -0.361 0.000 1.242 320 D CA -0.335 53.503 54.000 -0.269 0.000 1.060 320 D CB 0.505 41.210 40.800 -0.158 0.000 1.112 320 D HN 0.607 nan 8.370 nan 0.000 0.561 321 E N -1.011 119.043 120.200 -0.244 0.000 2.516 321 E HA -0.042 4.310 4.350 0.003 0.000 0.199 321 E C 0.690 177.211 176.600 -0.131 0.000 1.069 321 E CA 0.714 56.989 56.400 -0.208 0.000 0.876 321 E CB -0.299 29.344 29.700 -0.095 0.000 0.843 321 E HN 0.454 nan 8.360 nan 0.000 0.530 322 A N 0.075 122.836 122.820 -0.098 0.000 2.571 322 A HA 0.399 4.721 4.320 0.003 0.000 0.274 322 A C -0.056 177.647 177.584 0.197 0.000 1.196 322 A CA -0.502 51.575 52.037 0.067 0.000 0.957 322 A CB -0.284 18.742 19.000 0.043 0.000 1.150 322 A HN 0.143 nan 8.150 nan 0.000 0.539 323 F N -0.286 119.637 119.950 -0.045 0.000 3.074 323 F HA -0.188 4.340 4.527 0.003 0.000 0.289 323 F C 0.527 176.289 175.800 -0.062 0.000 0.863 323 F CA 0.946 58.914 58.000 -0.053 0.000 1.121 323 F CB -2.489 36.484 39.000 -0.045 0.000 1.169 323 F HN 0.137 nan 8.300 nan 0.000 0.570 324 T N 0.711 115.272 114.554 0.012 0.000 2.869 324 T HA 0.635 4.987 4.350 0.003 0.000 0.295 324 T C 0.583 175.264 174.700 -0.032 0.000 0.987 324 T CA 0.161 62.255 62.100 -0.011 0.000 1.109 324 T CB 1.314 70.162 68.868 -0.034 0.000 0.932 324 T HN 0.498 nan 8.240 nan 0.000 0.518 325 A N 4.087 126.896 122.820 -0.018 0.000 2.363 325 A HA 0.535 4.857 4.320 0.003 0.000 0.270 325 A C 0.190 177.756 177.584 -0.031 0.000 1.121 325 A CA -0.396 51.628 52.037 -0.022 0.000 0.800 325 A CB 0.319 19.318 19.000 -0.001 0.000 1.052 325 A HN 0.773 nan 8.150 nan 0.000 0.493 326 K N 2.770 123.142 120.400 -0.047 0.000 2.541 326 K HA 0.431 4.753 4.320 0.003 0.000 0.250 326 K C -1.162 175.407 176.600 -0.052 0.000 0.950 326 K CA -0.310 55.957 56.287 -0.034 0.000 0.805 326 K CB 2.009 34.483 32.500 -0.043 0.000 1.166 326 K HN 0.694 nan 8.250 nan 0.000 0.430 327 I N 2.182 122.740 120.570 -0.020 0.000 2.581 327 I HA 0.120 4.292 4.170 0.003 0.000 0.288 327 I C 0.733 176.797 176.117 -0.088 0.000 1.047 327 I CA 0.198 61.440 61.300 -0.097 0.000 1.374 327 I CB 1.283 39.229 38.000 -0.090 0.000 1.423 327 I HN 0.710 nan 8.210 nan 0.000 0.549 328 S N 2.859 118.341 115.700 -0.364 0.000 2.720 328 S HA 0.450 4.922 4.470 0.003 0.000 0.287 328 S C -0.854 173.282 174.600 -0.773 0.000 1.168 328 S CA -0.801 57.076 58.200 -0.539 0.000 0.832 328 S CB 1.935 64.911 63.200 -0.373 0.000 1.166 328 S HN 0.727 nan 8.310 nan 0.000 0.493 329 D N -0.208 119.764 120.400 -0.714 0.000 4.044 329 D HA -0.136 4.506 4.640 0.003 0.000 0.242 329 D C -0.795 175.056 176.300 -0.748 0.000 1.076 329 D CA 0.456 54.108 54.000 -0.579 0.000 1.171 329 D CB -1.301 39.220 40.800 -0.464 0.000 0.866 329 D HN 0.530 nan 8.370 nan 0.000 0.413 330 F N -0.181 119.653 119.950 -0.193 0.000 2.639 330 F HA 0.347 4.876 4.527 0.003 0.000 0.302 330 F C 2.301 177.983 175.800 -0.196 0.000 1.097 330 F CA 0.092 57.945 58.000 -0.246 0.000 1.294 330 F CB 0.655 39.571 39.000 -0.140 0.000 1.027 330 F HN 0.339 nan 8.300 nan 0.000 0.550 331 G N 0.065 108.826 108.800 -0.065 0.000 2.559 331 G HA2 -0.070 3.892 3.960 0.003 0.000 0.216 331 G HA3 -0.070 3.892 3.960 0.003 0.000 0.216 331 G C 1.256 176.136 174.900 -0.033 0.000 1.126 331 G CA 0.627 45.712 45.100 -0.024 0.000 0.778 331 G HN 0.408 nan 8.290 nan 0.000 0.543 332 L N 0.115 121.285 121.223 -0.087 0.000 2.906 332 L HA 0.424 4.766 4.340 0.003 0.000 0.255 332 L C 1.390 178.226 176.870 -0.057 0.000 1.166 332 L CA -0.528 54.275 54.840 -0.063 0.000 0.977 332 L CB 0.531 42.551 42.059 -0.065 0.000 1.313 332 L HN 0.131 nan 8.230 nan 0.000 0.549 333 A N 1.012 123.795 122.820 -0.063 0.000 2.483 333 A HA 0.421 4.743 4.320 0.003 0.000 0.238 333 A C 0.064 177.690 177.584 0.070 0.000 1.070 333 A CA 0.310 52.356 52.037 0.014 0.000 0.770 333 A CB 0.210 19.253 19.000 0.071 0.000 1.008 333 A HN 0.185 nan 8.150 nan 0.000 0.497 334 R N 0.607 121.169 120.500 0.104 0.000 2.686 334 R HA 0.553 4.895 4.340 0.003 0.000 0.286 334 R C -0.157 176.205 176.300 0.104 0.000 0.969 334 R CA -0.329 55.821 56.100 0.084 0.000 0.898 334 R CB 1.828 32.144 30.300 0.027 0.000 1.183 334 R HN 0.920 nan 8.270 nan 0.000 0.456 335 A N 1.951 124.804 122.820 0.056 0.000 2.546 335 A HA 0.181 4.503 4.320 0.003 0.000 0.243 335 A C 0.791 178.328 177.584 -0.078 0.000 1.063 335 A CA 0.240 52.241 52.037 -0.061 0.000 0.757 335 A CB -0.037 18.919 19.000 -0.073 0.000 0.991 335 A HN 0.809 nan 8.150 nan 0.000 0.503 336 S N 2.192 117.834 115.700 -0.096 0.000 2.647 336 S HA 0.804 5.276 4.470 0.003 0.000 0.284 336 S C -0.043 174.485 174.600 -0.119 0.000 1.134 336 S CA -0.522 57.607 58.200 -0.118 0.000 1.027 336 S CB 1.048 64.175 63.200 -0.121 0.000 1.180 336 S HN 0.772 nan 8.310 nan 0.000 0.521 337 E N -1.156 118.966 120.200 -0.130 0.000 2.408 337 E HA 0.332 4.684 4.350 0.003 0.000 0.266 337 E C -0.216 176.360 176.600 -0.040 0.000 1.025 337 E CA -0.900 55.429 56.400 -0.119 0.000 0.881 337 E CB 0.661 30.280 29.700 -0.136 0.000 1.660 337 E HN 0.467 nan 8.360 nan 0.000 0.458 338 K N 0.461 120.849 120.400 -0.020 0.000 2.589 338 K HA -0.015 4.307 4.320 0.003 0.000 0.195 338 K C -0.418 176.291 176.600 0.181 0.000 1.040 338 K CA 0.364 56.688 56.287 0.061 0.000 0.950 338 K CB -0.575 31.942 32.500 0.028 0.000 0.781 338 K HN 0.507 nan 8.250 nan 0.000 0.486 339 F N -1.237 118.695 119.950 -0.031 0.000 2.535 339 F HA -0.291 4.238 4.527 0.003 0.000 0.386 339 F C 0.703 176.486 175.800 -0.028 0.000 1.115 339 F CA 0.381 58.363 58.000 -0.029 0.000 1.261 339 F CB -1.197 37.787 39.000 -0.027 0.000 1.785 339 F HN 0.069 nan 8.300 nan 0.000 0.793 340 A N 1.302 124.153 122.820 0.051 0.000 2.307 340 A HA 0.462 4.784 4.320 0.003 0.000 0.218 340 A C 0.521 178.125 177.584 0.032 0.000 1.228 340 A CA 1.019 53.078 52.037 0.036 0.000 0.857 340 A CB 0.301 19.296 19.000 -0.009 0.000 0.897 340 A HN 0.623 nan 8.150 nan 0.000 0.495 341 Q N -1.479 118.344 119.800 0.039 0.000 3.036 341 Q HA 0.112 4.454 4.340 0.003 0.000 0.201 341 Q C -0.457 175.530 176.000 -0.022 0.000 1.022 341 Q CA 0.442 56.275 55.803 0.051 0.000 1.015 341 Q CB -0.207 28.539 28.738 0.014 0.000 2.190 341 Q HN 0.502 nan 8.270 nan 0.000 0.544 342 T N -0.310 114.289 114.554 0.076 0.000 2.800 342 T HA 0.346 4.698 4.350 0.003 0.000 0.283 342 T C 0.182 174.847 174.700 -0.058 0.000 0.999 342 T CA -0.094 62.031 62.100 0.040 0.000 1.176 342 T CB -0.154 68.781 68.868 0.113 0.000 0.973 342 T HN 0.392 nan 8.240 nan 0.000 0.519 343 V N 5.328 125.163 119.914 -0.131 0.000 2.472 343 V HA 0.647 4.769 4.120 0.003 0.000 0.290 343 V C 0.253 176.308 176.094 -0.064 0.000 1.037 343 V CA -0.894 61.339 62.300 -0.111 0.000 0.908 343 V CB 1.434 33.160 31.823 -0.161 0.000 0.985 343 V HN 1.007 nan 8.190 nan 0.000 0.454 348 I N 4.104 124.679 120.570 0.009 0.000 2.379 348 I HA 0.216 4.388 4.170 0.003 0.000 0.290 348 I C 0.920 177.047 176.117 0.018 0.000 1.063 348 I CA -0.457 60.850 61.300 0.012 0.000 1.351 348 I CB 0.942 38.948 38.000 0.010 0.000 1.410 348 I HN 0.174 nan 8.210 nan 0.000 0.505 349 V N 3.295 123.221 119.914 0.020 0.000 2.960 349 V HA 1.110 5.232 4.120 0.003 0.000 0.315 349 V C 0.159 176.274 176.094 0.036 0.000 1.087 349 V CA -0.293 62.023 62.300 0.026 0.000 0.982 349 V CB 1.287 33.121 31.823 0.019 0.000 1.039 349 V HN 0.990 nan 8.190 nan 0.000 0.437 350 G N 1.346 110.173 108.800 0.044 0.000 2.346 350 G HA2 0.353 4.315 3.960 0.003 0.000 0.294 350 G HA3 0.353 4.315 3.960 0.003 0.000 0.294 350 G C -0.728 174.219 174.900 0.078 0.000 1.294 350 G CA -0.219 44.918 45.100 0.062 0.000 0.962 350 G HN 1.113 nan 8.290 nan 0.000 0.508 351 T N 0.954 115.578 114.554 0.116 0.000 2.791 351 T HA 0.540 4.892 4.350 0.003 0.000 0.288 351 T C 1.448 176.269 174.700 0.201 0.000 0.999 351 T CA 0.349 62.547 62.100 0.164 0.000 0.952 351 T CB 1.477 70.477 68.868 0.220 0.000 0.938 351 T HN 0.650 nan 8.240 nan 0.000 0.444 352 T N 2.635 117.266 114.554 0.129 0.000 2.759 352 T HA -0.143 4.209 4.350 0.003 0.000 0.269 352 T C 2.300 177.048 174.700 0.080 0.000 1.042 352 T CA 1.457 63.608 62.100 0.086 0.000 1.140 352 T CB -0.188 68.709 68.868 0.049 0.000 0.864 352 T HN 0.715 nan 8.240 nan 0.000 0.455 353 A N -0.131 122.726 122.820 0.061 0.000 2.121 353 A HA 0.027 4.349 4.320 0.003 0.000 0.218 353 A C 1.465 178.931 177.584 -0.197 0.000 1.154 353 A CA 0.907 52.890 52.037 -0.089 0.000 0.679 353 A CB -0.587 18.309 19.000 -0.173 0.000 0.795 353 A HN 0.673 nan 8.150 nan 0.000 0.458 354 Y N -1.567 118.786 120.300 0.088 0.000 2.481 354 Y HA 0.393 4.944 4.550 0.003 0.000 0.247 354 Y C 0.667 176.684 175.900 0.195 0.000 1.151 354 Y CA -0.435 57.745 58.100 0.132 0.000 1.238 354 Y CB 0.050 38.568 38.460 0.097 0.000 1.179 354 Y HN 0.112 nan 8.280 nan 0.000 0.524 355 M N 0.812 120.556 119.600 0.239 0.000 2.211 355 M HA 0.427 4.909 4.480 0.003 0.000 0.356 355 M C 0.521 176.743 176.300 -0.130 0.000 1.216 355 M CA -0.514 54.851 55.300 0.109 0.000 1.134 355 M CB 0.851 33.484 32.600 0.054 0.000 1.564 355 M HN 0.169 nan 8.290 nan 0.000 0.463 356 A N 4.847 127.444 122.820 -0.372 0.000 2.466 356 A HA 0.263 4.585 4.320 0.003 0.000 0.238 356 A C -1.583 175.761 177.584 -0.401 0.000 1.074 356 A CA -1.106 50.417 52.037 -0.857 0.000 0.774 356 A CB -0.477 18.212 19.000 -0.519 0.000 1.015 356 A HN 0.674 nan 8.150 nan 0.000 0.498 357 P HA -0.183 nan 4.420 nan 0.000 0.216 357 P C 1.193 178.435 177.300 -0.097 0.000 1.153 357 P CA 1.509 64.512 63.100 -0.161 0.000 0.844 357 P CB -0.040 31.595 31.700 -0.109 0.000 0.787 358 E N 1.097 121.245 120.200 -0.087 0.000 2.160 358 E HA -0.185 4.167 4.350 0.003 0.000 0.195 358 E C 1.815 178.400 176.600 -0.025 0.000 0.991 358 E CA 1.858 58.237 56.400 -0.035 0.000 0.810 358 E CB -1.215 28.481 29.700 -0.006 0.000 0.742 358 E HN 0.203 nan 8.360 nan 0.000 0.466 359 A N 1.246 124.041 122.820 -0.041 0.000 1.970 359 A HA 0.083 4.405 4.320 0.003 0.000 0.216 359 A C 2.415 179.991 177.584 -0.013 0.000 1.170 359 A CA 0.684 52.712 52.037 -0.015 0.000 0.645 359 A CB -0.514 18.485 19.000 -0.002 0.000 0.816 359 A HN 0.235 nan 8.150 nan 0.000 0.447 360 L N -1.134 120.071 121.223 -0.030 0.000 2.376 360 L HA -0.044 4.298 4.340 0.003 0.000 0.219 360 L C 2.421 179.284 176.870 -0.011 0.000 1.133 360 L CA 0.842 55.672 54.840 -0.016 0.000 0.816 360 L CB -0.177 41.868 42.059 -0.024 0.000 0.933 360 L HN 0.277 nan 8.230 nan 0.000 0.449 361 R N -0.691 119.801 120.500 -0.014 0.000 2.312 361 R HA 0.192 4.534 4.340 0.003 0.000 0.205 361 R C 1.269 177.568 176.300 -0.003 0.000 0.904 361 R CA 0.623 56.719 56.100 -0.007 0.000 1.052 361 R CB 0.468 30.764 30.300 -0.007 0.000 1.014 361 R HN 0.327 nan 8.270 nan 0.000 0.503 362 G N 0.767 109.566 108.800 -0.002 0.000 2.184 362 G HA2 -0.226 3.736 3.960 0.003 0.000 0.206 362 G HA3 -0.226 3.736 3.960 0.003 0.000 0.206 362 G C -0.276 174.623 174.900 -0.002 0.000 0.995 362 G CA -0.563 44.536 45.100 -0.001 0.000 0.651 362 G HN 0.302 nan 8.290 nan 0.000 0.511 363 E N -0.101 120.100 120.200 0.002 0.000 2.413 363 E HA 0.394 4.746 4.350 0.003 0.000 0.263 363 E C 0.168 176.767 176.600 -0.002 0.000 1.015 363 E CA 0.267 56.669 56.400 0.004 0.000 0.916 363 E CB 0.835 30.550 29.700 0.025 0.000 0.947 363 E HN 0.373 nan 8.360 nan 0.000 0.440 364 I N 2.755 123.309 120.570 -0.026 0.000 2.405 364 I HA 0.184 4.356 4.170 0.003 0.000 0.280 364 I C -0.141 175.928 176.117 -0.081 0.000 1.027 364 I CA -0.175 61.102 61.300 -0.038 0.000 1.161 364 I CB 1.589 39.560 38.000 -0.048 0.000 1.300 364 I HN 0.339 nan 8.210 nan 0.000 0.463 365 T N 6.137 120.679 114.554 -0.019 0.000 2.956 365 T HA 0.404 4.756 4.350 0.003 0.000 0.312 365 T C -2.225 172.504 174.700 0.047 0.000 1.151 365 T CA -1.650 60.456 62.100 0.010 0.000 1.024 365 T CB 2.109 71.100 68.868 0.205 0.000 1.140 365 T HN 0.239 nan 8.240 nan 0.000 0.473 366 P HA 0.005 nan 4.420 nan 0.000 0.228 366 P C 0.797 178.135 177.300 0.064 0.000 1.151 366 P CA 0.800 63.817 63.100 -0.139 0.000 0.770 366 P CB 0.167 31.546 31.700 -0.534 0.000 0.786 367 K N -0.469 120.008 120.400 0.129 0.000 2.296 367 K HA 0.032 4.354 4.320 0.003 0.000 0.200 367 K C 2.275 178.986 176.600 0.185 0.000 1.048 367 K CA 0.771 57.149 56.287 0.152 0.000 0.966 367 K CB -0.178 32.399 32.500 0.128 0.000 0.754 367 K HN 0.042 nan 8.250 nan 0.000 0.466 368 S N 1.384 117.182 115.700 0.165 0.000 2.383 368 S HA -0.127 4.345 4.470 0.003 0.000 0.227 368 S C 1.235 175.977 174.600 0.236 0.000 1.026 368 S CA 1.316 59.617 58.200 0.169 0.000 0.981 368 S CB -0.181 63.085 63.200 0.111 0.000 0.818 368 S HN 0.270 nan 8.310 nan 0.000 0.472 369 D N 1.479 122.025 120.400 0.243 0.000 2.144 369 D HA -0.061 4.581 4.640 0.003 0.000 0.199 369 D C 1.837 178.294 176.300 0.262 0.000 0.984 369 D CA 0.716 54.869 54.000 0.256 0.000 0.834 369 D CB -0.245 40.750 40.800 0.324 0.000 0.955 369 D HN 0.257 nan 8.370 nan 0.000 0.465 370 I N 0.087 120.822 120.570 0.276 0.000 2.226 370 I HA -0.264 3.908 4.170 0.003 0.000 0.245 370 I C 2.289 178.571 176.117 0.276 0.000 1.100 370 I CA 0.948 62.403 61.300 0.258 0.000 1.374 370 I CB -1.306 36.823 38.000 0.214 0.000 1.057 370 I HN 0.094 nan 8.210 nan 0.000 0.413 371 Y N 1.913 122.306 120.300 0.155 0.000 2.128 371 Y HA -0.281 4.271 4.550 0.003 0.000 0.284 371 Y C 2.904 178.887 175.900 0.138 0.000 1.154 371 Y CA 2.206 60.382 58.100 0.125 0.000 1.149 371 Y CB -0.071 38.453 38.460 0.107 0.000 0.976 371 Y HN 0.066 nan 8.280 nan 0.000 0.505 372 S N 0.039 115.980 115.700 0.402 0.000 2.368 372 S HA -0.220 4.252 4.470 0.003 0.000 0.225 372 S C 1.772 176.525 174.600 0.256 0.000 1.030 372 S CA 1.379 59.788 58.200 0.349 0.000 0.999 372 S CB -0.803 62.578 63.200 0.301 0.000 0.844 372 S HN 0.609 nan 8.310 nan 0.000 0.459 373 F N 2.245 122.233 119.950 0.064 0.000 2.171 373 F HA -0.059 4.470 4.527 0.003 0.000 0.300 373 F C 2.280 178.071 175.800 -0.015 0.000 1.090 373 F CA 1.080 59.085 58.000 0.008 0.000 1.293 373 F CB -0.527 38.465 39.000 -0.014 0.000 1.013 373 F HN 0.282 nan 8.300 nan 0.000 0.486 374 G N -0.311 108.436 108.800 -0.089 0.000 2.422 374 G HA2 -0.210 3.752 3.960 0.003 0.000 0.218 374 G HA3 -0.210 3.752 3.960 0.003 0.000 0.218 374 G C 1.642 176.378 174.900 -0.273 0.000 1.146 374 G CA 1.051 46.001 45.100 -0.251 0.000 0.769 374 G HN 0.316 nan 8.290 nan 0.000 0.547 375 V N 0.668 120.466 119.914 -0.193 0.000 2.343 375 V HA -0.179 3.943 4.120 0.003 0.000 0.247 375 V C 3.010 179.066 176.094 -0.063 0.000 1.051 375 V CA 1.446 63.671 62.300 -0.124 0.000 1.036 375 V CB -0.510 31.286 31.823 -0.044 0.000 0.654 375 V HN 0.244 nan 8.190 nan 0.000 0.451 376 V N -0.147 119.749 119.914 -0.030 0.000 2.392 376 V HA -0.286 3.836 4.120 0.003 0.000 0.249 376 V C 2.319 178.282 176.094 -0.219 0.000 1.059 376 V CA 2.019 64.271 62.300 -0.080 0.000 1.051 376 V CB -0.570 31.172 31.823 -0.135 0.000 0.658 376 V HN 0.460 nan 8.190 nan 0.000 0.455 377 L N -0.960 120.030 121.223 -0.389 0.000 2.083 377 L HA -0.169 4.173 4.340 0.003 0.000 0.209 377 L C 2.386 179.190 176.870 -0.109 0.000 1.083 377 L CA 1.339 55.998 54.840 -0.300 0.000 0.752 377 L CB -0.464 41.375 42.059 -0.366 0.000 0.899 377 L HN 0.318 nan 8.230 nan 0.000 0.433 378 L N -0.495 120.665 121.223 -0.104 0.000 2.017 378 L HA -0.227 4.115 4.340 0.003 0.000 0.208 378 L C 2.521 179.384 176.870 -0.013 0.000 1.073 378 L CA 1.444 56.261 54.840 -0.039 0.000 0.745 378 L CB -0.620 41.388 42.059 -0.085 0.000 0.894 378 L HN 0.320 nan 8.230 nan 0.000 0.432 379 E N 0.399 120.588 120.200 -0.019 0.000 2.058 379 E HA -0.246 4.106 4.350 0.003 0.000 0.194 379 E C 2.259 178.884 176.600 0.042 0.000 0.997 379 E CA 1.384 57.793 56.400 0.016 0.000 0.801 379 E CB -0.155 29.571 29.700 0.045 0.000 0.746 379 E HN 0.476 nan 8.360 nan 0.000 0.450 380 I N 0.822 121.412 120.570 0.034 0.000 2.142 380 I HA -0.290 3.882 4.170 0.003 0.000 0.240 380 I C 2.405 178.628 176.117 0.177 0.000 1.078 380 I CA 1.140 62.483 61.300 0.072 0.000 1.343 380 I CB -0.238 37.770 38.000 0.013 0.000 1.046 380 I HN 0.102 nan 8.210 nan 0.000 0.405 381 I N 0.465 121.149 120.570 0.191 0.000 2.179 381 I HA -0.297 3.874 4.170 0.003 0.000 0.242 381 I C 2.574 178.764 176.117 0.122 0.000 1.088 381 I CA 2.156 63.590 61.300 0.223 0.000 1.357 381 I CB -0.477 37.629 38.000 0.177 0.000 1.051 381 I HN 0.406 nan 8.210 nan 0.000 0.409 382 T N -2.808 111.800 114.554 0.090 0.000 3.037 382 T HA 0.252 4.604 4.350 0.003 0.000 0.251 382 T C 1.667 176.413 174.700 0.076 0.000 1.079 382 T CA 0.449 62.596 62.100 0.080 0.000 1.067 382 T CB 0.418 69.325 68.868 0.065 0.000 0.948 382 T HN 0.492 nan 8.240 nan 0.000 0.496 383 G N 1.594 110.438 108.800 0.074 0.000 2.180 383 G HA2 -0.234 3.728 3.960 0.003 0.000 0.263 383 G HA3 -0.234 3.728 3.960 0.003 0.000 0.263 383 G C -0.036 174.896 174.900 0.054 0.000 0.989 383 G CA 0.574 45.713 45.100 0.065 0.000 0.692 383 G HN 0.653 nan 8.290 nan 0.000 0.526 384 L N 1.636 122.886 121.223 0.046 0.000 2.334 384 L HA 0.447 4.789 4.340 0.003 0.000 0.277 384 L C -1.371 175.510 176.870 0.019 0.000 1.075 384 L CA -2.279 52.582 54.840 0.035 0.000 0.804 384 L CB 1.244 43.319 42.059 0.027 0.000 1.174 384 L HN -0.055 nan 8.230 nan 0.000 0.438 385 P HA 0.062 nan 4.420 nan 0.000 0.274 385 P C 0.118 177.390 177.300 -0.046 0.000 1.237 385 P CA -0.324 62.785 63.100 0.016 0.000 0.793 385 P CB 1.093 32.813 31.700 0.032 0.000 0.977 386 A N 2.425 125.180 122.820 -0.109 0.000 1.917 386 A HA -0.079 4.243 4.320 0.003 0.000 0.219 386 A C 1.099 178.564 177.584 -0.199 0.000 1.182 386 A CA 1.729 53.600 52.037 -0.278 0.000 0.633 386 A CB -0.765 17.784 19.000 -0.751 0.000 0.819 386 A HN 0.463 nan 8.150 nan 0.000 0.448 387 V N 0.374 120.213 119.914 -0.126 0.000 2.540 387 V HA 0.580 4.702 4.120 0.003 0.000 0.302 387 V C -2.068 174.000 176.094 -0.044 0.000 1.035 387 V CA -0.759 61.494 62.300 -0.079 0.000 0.873 387 V CB 1.826 33.610 31.823 -0.066 0.000 0.992 387 V HN 0.380 nan 8.190 nan 0.000 0.428 388 D N 3.678 124.052 120.400 -0.045 0.000 2.575 388 D HA 0.285 4.927 4.640 0.003 0.000 0.250 388 D C 0.885 177.133 176.300 -0.086 0.000 1.279 388 D CA -0.158 53.820 54.000 -0.036 0.000 0.925 388 D CB 2.101 42.905 40.800 0.007 0.000 1.261 388 D HN 0.771 nan 8.370 nan 0.000 0.567 389 E N 2.079 122.164 120.200 -0.191 0.000 2.265 389 E HA -0.188 4.164 4.350 0.003 0.000 0.196 389 E C 0.471 176.884 176.600 -0.312 0.000 0.996 389 E CA 0.973 57.201 56.400 -0.287 0.000 0.832 389 E CB -0.076 29.391 29.700 -0.388 0.000 0.756 389 E HN 0.443 nan 8.360 nan 0.000 0.491 390 H N 0.387 119.463 119.070 0.010 0.000 2.524 390 H HA 0.279 4.837 4.556 0.003 0.000 0.280 390 H C 0.133 175.469 175.328 0.013 0.000 1.018 390 H CA 0.044 56.099 56.048 0.011 0.000 1.165 390 H CB 0.032 29.801 29.762 0.011 0.000 1.411 390 H HN 0.105 nan 8.280 nan 0.000 0.569 391 R N 1.214 121.756 120.500 0.070 0.000 2.787 391 R HA 0.304 4.646 4.340 0.003 0.000 0.271 391 R C -1.005 175.318 176.300 0.039 0.000 0.993 391 R CA -0.613 55.522 56.100 0.059 0.000 0.993 391 R CB 1.720 32.051 30.300 0.051 0.000 1.155 391 R HN -0.002 nan 8.270 nan 0.000 0.486 392 E N 3.263 123.491 120.200 0.047 0.000 2.216 392 E HA 0.391 4.743 4.350 0.003 0.000 0.260 392 E C -2.461 174.177 176.600 0.063 0.000 0.880 392 E CA -2.212 54.212 56.400 0.041 0.000 0.765 392 E CB 1.431 31.152 29.700 0.036 0.000 1.174 392 E HN 0.411 nan 8.360 nan 0.000 0.417 393 P HA 0.206 nan 4.420 nan 0.000 0.282 393 P C -0.026 177.272 177.300 -0.004 0.000 1.249 393 P CA -0.285 62.824 63.100 0.014 0.000 0.806 393 P CB 1.297 32.996 31.700 -0.003 0.000 0.984 394 Q N 0.661 120.453 119.800 -0.014 0.000 2.119 394 Q HA 0.004 4.346 4.340 0.003 0.000 0.201 394 Q C 0.437 176.408 176.000 -0.048 0.000 0.972 394 Q CA 0.933 56.718 55.803 -0.030 0.000 0.847 394 Q CB -0.114 28.600 28.738 -0.040 0.000 0.903 394 Q HN 0.466 nan 8.270 nan 0.000 0.433 395 L N 1.487 122.679 121.223 -0.053 0.000 2.275 395 L HA 0.073 4.415 4.340 0.003 0.000 0.288 395 L C 0.971 177.782 176.870 -0.098 0.000 1.046 395 L CA -0.504 54.289 54.840 -0.078 0.000 0.805 395 L CB 1.039 43.060 42.059 -0.063 0.000 1.193 395 L HN 0.113 nan 8.230 nan 0.000 0.426 396 L N 4.417 125.559 121.223 -0.134 0.000 2.046 396 L HA -0.209 4.133 4.340 0.003 0.000 0.208 396 L C 2.198 178.971 176.870 -0.161 0.000 1.077 396 L CA 1.968 56.712 54.840 -0.160 0.000 0.747 396 L CB -0.442 41.515 42.059 -0.171 0.000 0.896 396 L HN 0.743 nan 8.230 nan 0.000 0.432 397 L N -2.252 118.888 121.223 -0.138 0.000 2.151 397 L HA -0.244 4.098 4.340 0.003 0.000 0.215 397 L C 1.759 178.581 176.870 -0.081 0.000 1.084 397 L CA 2.155 56.931 54.840 -0.107 0.000 0.764 397 L CB -1.807 40.222 42.059 -0.049 0.000 0.891 397 L HN 0.170 nan 8.230 nan 0.000 0.435 398 D N 0.074 120.430 120.400 -0.073 0.000 2.354 398 D HA -0.124 4.518 4.640 0.003 0.000 0.216 398 D C 2.096 178.352 176.300 -0.073 0.000 0.970 398 D CA 1.133 55.101 54.000 -0.055 0.000 0.905 398 D CB -0.187 40.590 40.800 -0.039 0.000 0.903 398 D HN 0.463 nan 8.370 nan 0.000 0.508 399 I N 0.739 121.224 120.570 -0.141 0.000 2.394 399 I HA -0.180 3.992 4.170 0.003 0.000 0.251 399 I C 2.259 178.340 176.117 -0.060 0.000 1.136 399 I CA 0.930 62.108 61.300 -0.203 0.000 1.425 399 I CB -0.081 37.629 38.000 -0.483 0.000 1.079 399 I HN -0.111 nan 8.210 nan 0.000 0.425 400 K N 0.442 120.833 120.400 -0.015 0.000 2.103 400 K HA -0.223 4.099 4.320 0.003 0.000 0.207 400 K C 1.855 178.481 176.600 0.043 0.000 1.048 400 K CA 1.441 57.764 56.287 0.060 0.000 0.930 400 K CB 0.084 32.570 32.500 -0.024 0.000 0.716 400 K HN 0.243 nan 8.250 nan 0.000 0.444 401 E N 0.776 120.981 120.200 0.007 0.000 2.046 401 E HA -0.152 4.200 4.350 0.003 0.000 0.190 401 E C 1.938 178.550 176.600 0.020 0.000 0.982 401 E CA 0.980 57.385 56.400 0.009 0.000 0.800 401 E CB -0.204 29.496 29.700 0.001 0.000 0.756 401 E HN 0.419 nan 8.360 nan 0.000 0.449 402 E N 0.755 120.969 120.200 0.023 0.000 2.065 402 E HA -0.191 4.161 4.350 0.003 0.000 0.201 402 E C 2.239 178.867 176.600 0.047 0.000 1.016 402 E CA 1.231 57.657 56.400 0.044 0.000 0.818 402 E CB -0.212 29.537 29.700 0.081 0.000 0.749 402 E HN 0.202 nan 8.360 nan 0.000 0.453 403 I N 0.594 121.193 120.570 0.047 0.000 2.252 403 I HA -0.244 3.928 4.170 0.003 0.000 0.245 403 I C 2.608 178.745 176.117 0.034 0.000 1.102 403 I CA 1.088 62.404 61.300 0.026 0.000 1.385 403 I CB -0.196 37.792 38.000 -0.021 0.000 1.064 403 I HN 0.164 nan 8.210 nan 0.000 0.414 404 E N 0.844 121.076 120.200 0.052 0.000 2.150 404 E HA -0.207 4.145 4.350 0.003 0.000 0.193 404 E C 0.299 176.913 176.600 0.024 0.000 0.985 404 E CA 1.068 57.493 56.400 0.043 0.000 0.814 404 E CB 0.200 29.919 29.700 0.033 0.000 0.752 404 E HN 0.406 nan 8.360 nan 0.000 0.466 405 D N 0.999 121.411 120.400 0.020 0.000 2.895 405 D HA 0.012 4.654 4.640 0.003 0.000 0.258 405 D C -0.314 175.994 176.300 0.012 0.000 1.311 405 D CA -0.049 53.959 54.000 0.014 0.000 0.843 405 D CB 0.179 40.987 40.800 0.012 0.000 1.055 405 D HN 0.249 nan 8.370 nan 0.000 0.486 406 E N 1.038 121.245 120.200 0.011 0.000 2.439 406 E HA -0.322 4.030 4.350 0.003 0.000 0.243 406 E C 1.092 177.694 176.600 0.003 0.000 1.402 406 E CA 0.456 56.858 56.400 0.005 0.000 0.702 406 E CB -0.198 29.502 29.700 -0.001 0.000 1.229 406 E HN 0.426 nan 8.360 nan 0.000 0.397 407 E N 0.183 120.390 120.200 0.012 0.000 2.418 407 E HA -0.097 4.255 4.350 0.003 0.000 0.197 407 E C 0.097 176.703 176.600 0.011 0.000 1.026 407 E CA 0.776 57.182 56.400 0.012 0.000 0.862 407 E CB 0.294 30.007 29.700 0.021 0.000 0.799 407 E HN -0.000 nan 8.360 nan 0.000 0.518 408 K N -0.310 120.101 120.400 0.017 0.000 2.532 408 K HA 0.221 4.543 4.320 0.003 0.000 0.265 408 K C -1.268 175.326 176.600 -0.010 0.000 0.948 408 K CA -0.601 55.698 56.287 0.021 0.000 0.842 408 K CB 2.054 34.632 32.500 0.130 0.000 1.392 408 K HN -0.027 nan 8.250 nan 0.000 0.436 409 T N -0.216 114.314 114.554 -0.041 0.000 2.859 409 T HA 0.292 4.644 4.350 0.003 0.000 0.281 409 T C 1.270 175.918 174.700 -0.087 0.000 1.005 409 T CA -0.932 61.121 62.100 -0.078 0.000 1.025 409 T CB 0.892 69.707 68.868 -0.087 0.000 0.977 409 T HN 0.588 nan 8.240 nan 0.000 0.458 410 I N 0.665 121.114 120.570 -0.202 0.000 2.264 410 I HA -0.148 4.024 4.170 0.003 0.000 0.248 410 I C 1.896 177.927 176.117 -0.143 0.000 1.111 410 I CA 2.102 63.235 61.300 -0.278 0.000 1.382 410 I CB -0.563 37.045 38.000 -0.654 0.000 1.060 410 I HN 0.933 nan 8.210 nan 0.000 0.418 411 E N 1.366 121.481 120.200 -0.141 0.000 2.153 411 E HA -0.244 4.108 4.350 0.003 0.000 0.194 411 E C 1.831 178.359 176.600 -0.121 0.000 0.988 411 E CA 1.518 57.842 56.400 -0.126 0.000 0.811 411 E CB -0.205 29.424 29.700 -0.118 0.000 0.746 411 E HN 0.487 nan 8.360 nan 0.000 0.466 412 D N -0.884 119.431 120.400 -0.141 0.000 2.182 412 D HA -0.174 4.468 4.640 0.003 0.000 0.201 412 D C 0.853 176.978 176.300 -0.291 0.000 0.986 412 D CA 1.058 54.916 54.000 -0.237 0.000 0.847 412 D CB 0.030 40.623 40.800 -0.345 0.000 0.942 412 D HN 0.375 nan 8.370 nan 0.000 0.467 413 Y N 0.177 120.417 120.300 -0.101 0.000 2.442 413 Y HA 0.265 4.817 4.550 0.003 0.000 0.250 413 Y C 0.950 176.804 175.900 -0.077 0.000 1.113 413 Y CA -0.475 57.577 58.100 -0.079 0.000 1.273 413 Y CB 0.404 38.817 38.460 -0.078 0.000 1.138 413 Y HN -0.182 nan 8.280 nan 0.000 0.522 414 I N 1.667 122.246 120.570 0.015 0.000 2.821 414 I HA -0.158 4.014 4.170 0.003 0.000 0.294 414 I C 0.555 176.660 176.117 -0.021 0.000 1.210 414 I CA 0.338 61.610 61.300 -0.046 0.000 1.430 414 I CB 0.132 38.047 38.000 -0.142 0.000 1.356 414 I HN 0.095 nan 8.210 nan 0.000 0.563 415 D N 7.175 127.579 120.400 0.007 0.000 2.581 415 D HA -0.083 4.559 4.640 0.003 0.000 0.238 415 D C 0.892 177.190 176.300 -0.005 0.000 1.145 415 D CA 0.576 54.590 54.000 0.023 0.000 0.866 415 D CB 0.757 41.591 40.800 0.056 0.000 1.151 415 D HN 0.442 nan 8.370 nan 0.000 0.500 416 K N 2.476 122.873 120.400 -0.006 0.000 2.432 416 K HA -0.031 4.291 4.320 0.003 0.000 0.196 416 K C 0.797 177.395 176.600 -0.004 0.000 1.038 416 K CA 0.460 56.737 56.287 -0.017 0.000 0.986 416 K CB 0.282 32.768 32.500 -0.023 0.000 0.782 416 K HN 0.333 nan 8.250 nan 0.000 0.485 417 K N 1.139 121.546 120.400 0.012 0.000 2.968 417 K HA 0.161 4.483 4.320 0.003 0.000 0.249 417 K C -0.031 176.586 176.600 0.029 0.000 1.062 417 K CA 0.281 56.580 56.287 0.019 0.000 1.215 417 K CB -0.126 32.388 32.500 0.025 0.000 1.097 417 K HN 0.076 nan 8.250 nan 0.000 0.462 418 M N 0.676 120.292 119.600 0.027 0.000 2.572 418 M HA 0.192 4.674 4.480 0.003 0.000 0.299 418 M C 0.363 176.677 176.300 0.023 0.000 1.205 418 M CA -0.616 54.711 55.300 0.046 0.000 0.876 418 M CB 1.916 34.562 32.600 0.076 0.000 1.728 418 M HN 0.136 nan 8.290 nan 0.000 0.458 419 N N -0.081 118.637 118.700 0.031 0.000 2.171 419 N HA 0.002 4.744 4.740 0.003 0.000 0.212 419 N C -0.293 175.229 175.510 0.020 0.000 1.184 419 N CA 0.018 53.076 53.050 0.013 0.000 0.888 419 N CB 0.634 39.128 38.487 0.011 0.000 1.038 419 N HN 0.730 nan 8.380 nan 0.000 0.517 420 D N 0.560 120.993 120.400 0.055 0.000 2.479 420 D HA 0.189 4.831 4.640 0.003 0.000 0.218 420 D C 0.264 176.624 176.300 0.100 0.000 1.177 420 D CA -0.426 53.626 54.000 0.086 0.000 0.830 420 D CB 0.119 40.995 40.800 0.126 0.000 1.014 420 D HN 0.233 nan 8.370 nan 0.000 0.503 421 A N 1.522 124.324 122.820 -0.030 0.000 2.462 421 A HA 0.379 4.701 4.320 0.003 0.000 0.243 421 A C 0.250 177.698 177.584 -0.227 0.000 1.076 421 A CA -0.194 51.647 52.037 -0.327 0.000 0.773 421 A CB 0.291 18.988 19.000 -0.505 0.000 1.010 421 A HN 0.387 nan 8.150 nan 0.000 0.493 422 D N 1.507 121.752 120.400 -0.258 0.000 2.342 422 D HA 0.292 4.934 4.640 0.003 0.000 0.243 422 D C 0.479 176.672 176.300 -0.178 0.000 1.019 422 D CA -0.347 53.573 54.000 -0.134 0.000 0.864 422 D CB 1.572 42.369 40.800 -0.004 0.000 1.315 422 D HN 0.247 nan 8.370 nan 0.000 0.468 423 S N 1.134 116.761 115.700 -0.121 0.000 2.374 423 S HA -0.171 4.301 4.470 0.003 0.000 0.227 423 S C 1.808 176.376 174.600 -0.053 0.000 1.037 423 S CA 1.992 60.130 58.200 -0.103 0.000 1.024 423 S CB -0.247 62.912 63.200 -0.068 0.000 0.861 423 S HN 0.672 nan 8.310 nan 0.000 0.456 424 T N 1.912 116.462 114.554 -0.006 0.000 2.708 424 T HA -0.100 4.252 4.350 0.003 0.000 0.266 424 T C 2.342 177.095 174.700 0.088 0.000 1.037 424 T CA 1.660 63.783 62.100 0.039 0.000 1.146 424 T CB -0.474 68.421 68.868 0.046 0.000 0.865 424 T HN 0.656 nan 8.240 nan 0.000 0.435 425 S N 1.178 116.965 115.700 0.145 0.000 2.387 425 S HA -0.024 4.448 4.470 0.003 0.000 0.226 425 S C 2.205 177.022 174.600 0.362 0.000 1.026 425 S CA 0.583 58.963 58.200 0.299 0.000 0.972 425 S CB -0.848 62.662 63.200 0.517 0.000 0.814 425 S HN 0.278 nan 8.310 nan 0.000 0.477 426 V N 2.442 122.416 119.914 0.101 0.000 2.295 426 V HA -0.187 3.935 4.120 0.003 0.000 0.246 426 V C 2.734 178.880 176.094 0.086 0.000 1.049 426 V CA 2.221 64.474 62.300 -0.078 0.000 1.024 426 V CB -0.889 30.637 31.823 -0.495 0.000 0.648 426 V HN 0.515 nan 8.190 nan 0.000 0.447 427 E N 0.119 120.353 120.200 0.058 0.000 2.077 427 E HA -0.163 4.189 4.350 0.003 0.000 0.193 427 E C 2.314 179.012 176.600 0.164 0.000 0.989 427 E CA 1.281 57.743 56.400 0.105 0.000 0.800 427 E CB -0.381 29.351 29.700 0.053 0.000 0.746 427 E HN 0.595 nan 8.360 nan 0.000 0.452 428 A N 1.014 123.920 122.820 0.144 0.000 1.933 428 A HA -0.200 4.122 4.320 0.003 0.000 0.218 428 A C 2.114 179.785 177.584 0.145 0.000 1.175 428 A CA 1.411 53.529 52.037 0.134 0.000 0.628 428 A CB -0.452 18.623 19.000 0.125 0.000 0.814 428 A HN 0.264 nan 8.150 nan 0.000 0.444 429 M N -2.159 117.569 119.600 0.213 0.000 2.229 429 M HA -0.106 4.376 4.480 0.003 0.000 0.264 429 M C 2.038 178.423 176.300 0.141 0.000 1.063 429 M CA 1.742 57.160 55.300 0.197 0.000 1.114 429 M CB -0.186 32.614 32.600 0.334 0.000 1.387 429 M HN 0.559 nan 8.290 nan 0.000 0.420 430 Y N -0.169 120.170 120.300 0.065 0.000 2.314 430 Y HA -0.166 4.386 4.550 0.003 0.000 0.293 430 Y C 2.617 178.519 175.900 0.003 0.000 1.129 430 Y CA 1.852 59.962 58.100 0.017 0.000 1.201 430 Y CB -0.304 38.157 38.460 0.003 0.000 0.999 430 Y HN 0.344 nan 8.280 nan 0.000 0.541 431 S N -0.974 114.722 115.700 -0.007 0.000 2.371 431 S HA -0.135 4.337 4.470 0.003 0.000 0.224 431 S C 2.003 176.538 174.600 -0.109 0.000 1.029 431 S CA 1.365 59.527 58.200 -0.063 0.000 0.978 431 S CB -0.825 62.403 63.200 0.048 0.000 0.833 431 S HN 0.275 nan 8.310 nan 0.000 0.466 432 V N 2.688 122.568 119.914 -0.057 0.000 2.252 432 V HA -0.223 3.899 4.120 0.003 0.000 0.249 432 V C 3.038 179.057 176.094 -0.125 0.000 1.056 432 V CA 2.050 64.320 62.300 -0.049 0.000 1.022 432 V CB -1.661 30.166 31.823 0.008 0.000 0.641 432 V HN 0.647 nan 8.190 nan 0.000 0.445 433 A N -0.685 122.006 122.820 -0.214 0.000 1.908 433 A HA -0.276 4.046 4.320 0.003 0.000 0.218 433 A C 2.558 179.928 177.584 -0.357 0.000 1.181 433 A CA 2.474 54.336 52.037 -0.292 0.000 0.627 433 A CB -0.867 17.938 19.000 -0.324 0.000 0.818 433 A HN 0.500 nan 8.150 nan 0.000 0.445 434 S N -0.959 114.443 115.700 -0.496 0.000 2.383 434 S HA -0.195 4.277 4.470 0.003 0.000 0.227 434 S C 2.134 176.611 174.600 -0.206 0.000 1.026 434 S CA 1.604 59.550 58.200 -0.424 0.000 0.981 434 S CB -0.335 62.557 63.200 -0.513 0.000 0.818 434 S HN 0.697 nan 8.310 nan 0.000 0.472 435 Q N -0.416 119.304 119.800 -0.132 0.000 2.123 435 Q HA -0.056 4.286 4.340 0.003 0.000 0.199 435 Q C 2.477 178.486 176.000 0.015 0.000 0.966 435 Q CA 1.557 57.348 55.803 -0.021 0.000 0.845 435 Q CB -0.329 28.411 28.738 0.004 0.000 0.907 435 Q HN 0.600 nan 8.270 nan 0.000 0.439 436 C N 0.474 119.758 119.300 -0.027 0.000 2.422 436 C HA -0.061 4.401 4.460 0.003 0.000 0.279 436 C C 2.059 177.022 174.990 -0.046 0.000 1.305 436 C CA 0.495 59.517 59.018 0.006 0.000 1.757 436 C CB -0.685 27.049 27.740 -0.010 0.000 1.962 436 C HN 0.438 nan 8.230 nan 0.000 0.499 437 L N -0.201 120.916 121.223 -0.176 0.000 2.627 437 L HA 0.100 4.442 4.340 0.003 0.000 0.232 437 L C 0.943 177.816 176.870 0.006 0.000 1.150 437 L CA -0.107 54.543 54.840 -0.316 0.000 0.917 437 L CB -0.812 40.995 42.059 -0.420 0.000 1.104 437 L HN 0.478 nan 8.230 nan 0.000 0.445 438 H N 1.808 120.906 119.070 0.047 0.000 3.094 438 H HA -0.072 4.486 4.556 0.003 0.000 0.320 438 H C 0.974 176.416 175.328 0.191 0.000 1.000 438 H CA 0.495 56.600 56.048 0.095 0.000 1.413 438 H CB 1.018 30.818 29.762 0.062 0.000 1.405 438 H HN 0.221 nan 8.280 nan 0.000 0.586 439 E N 3.879 124.274 120.200 0.326 0.000 2.153 439 E HA -0.118 4.234 4.350 0.003 0.000 0.194 439 E C 0.289 177.037 176.600 0.246 0.000 0.988 439 E CA 0.993 57.552 56.400 0.265 0.000 0.811 439 E CB 0.206 29.998 29.700 0.154 0.000 0.746 439 E HN 0.457 nan 8.360 nan 0.000 0.466 440 K N 1.990 122.609 120.400 0.364 0.000 2.310 440 K HA 0.042 4.364 4.320 0.003 0.000 0.290 440 K C 1.282 177.893 176.600 0.019 0.000 1.077 440 K CA -0.082 56.255 56.287 0.083 0.000 0.922 440 K CB 0.711 33.143 32.500 -0.114 0.000 1.057 440 K HN 0.031 nan 8.250 nan 0.000 0.479 441 K N 2.215 122.634 120.400 0.031 0.000 2.160 441 K HA -0.200 4.122 4.320 0.003 0.000 0.206 441 K C 0.721 177.311 176.600 -0.017 0.000 1.047 441 K CA 1.482 57.792 56.287 0.038 0.000 0.930 441 K CB 0.041 32.567 32.500 0.044 0.000 0.720 441 K HN 0.356 nan 8.250 nan 0.000 0.450 442 N N 0.717 119.370 118.700 -0.078 0.000 2.412 442 N HA 0.011 4.753 4.740 0.003 0.000 0.184 442 N C 0.877 176.306 175.510 -0.136 0.000 1.101 442 N CA 0.595 53.576 53.050 -0.116 0.000 0.881 442 N CB 0.346 38.753 38.487 -0.132 0.000 0.969 442 N HN 0.365 nan 8.380 nan 0.000 0.459 443 K N 0.485 120.760 120.400 -0.208 0.000 2.361 443 K HA 0.133 4.455 4.320 0.003 0.000 0.196 443 K C 0.383 176.923 176.600 -0.100 0.000 1.039 443 K CA -0.001 56.122 56.287 -0.273 0.000 1.001 443 K CB 0.421 32.475 32.500 -0.744 0.000 0.795 443 K HN 0.061 nan 8.250 nan 0.000 0.495 444 R N 2.273 122.765 120.500 -0.012 0.000 2.623 444 R HA 0.038 4.380 4.340 0.003 0.000 0.271 444 R C -2.265 174.061 176.300 0.044 0.000 1.043 444 R CA -1.307 54.834 56.100 0.069 0.000 1.083 444 R CB -0.097 30.271 30.300 0.114 0.000 0.974 444 R HN 0.033 nan 8.270 nan 0.000 0.436 445 P HA -0.066 nan 4.420 nan 0.000 0.268 445 P C -0.902 176.433 177.300 0.057 0.000 1.208 445 P CA -0.142 62.986 63.100 0.047 0.000 0.777 445 P CB 0.430 32.162 31.700 0.052 0.000 0.875 446 D N 0.829 121.256 120.400 0.045 0.000 2.411 446 D HA 0.016 4.658 4.640 0.003 0.000 0.251 446 D C 1.125 177.466 176.300 0.068 0.000 1.201 446 D CA -0.556 53.481 54.000 0.062 0.000 0.996 446 D CB 0.196 41.022 40.800 0.043 0.000 1.101 446 D HN 0.141 nan 8.370 nan 0.000 0.504 447 I N -0.398 120.225 120.570 0.088 0.000 2.226 447 I HA -0.185 3.987 4.170 0.003 0.000 0.245 447 I C 1.976 178.091 176.117 -0.003 0.000 1.100 447 I CA 1.582 62.895 61.300 0.021 0.000 1.374 447 I CB -0.524 37.451 38.000 -0.042 0.000 1.057 447 I HN 0.382 nan 8.210 nan 0.000 0.413 448 K N 0.880 121.287 120.400 0.012 0.000 2.103 448 K HA -0.246 4.076 4.320 0.003 0.000 0.207 448 K C 2.122 178.730 176.600 0.013 0.000 1.048 448 K CA 1.636 57.926 56.287 0.006 0.000 0.930 448 K CB -0.317 32.188 32.500 0.009 0.000 0.716 448 K HN 0.210 nan 8.250 nan 0.000 0.444 449 K N -0.246 120.167 120.400 0.022 0.000 2.062 449 K HA -0.001 4.321 4.320 0.003 0.000 0.205 449 K C 1.711 178.332 176.600 0.035 0.000 1.051 449 K CA 1.295 57.597 56.287 0.026 0.000 0.941 449 K CB -0.369 32.147 32.500 0.027 0.000 0.719 449 K HN -0.017 nan 8.250 nan 0.000 0.440 450 V N 1.291 121.231 119.914 0.044 0.000 2.287 450 V HA -0.285 3.837 4.120 0.003 0.000 0.248 450 V C 2.586 178.714 176.094 0.057 0.000 1.053 450 V CA 2.277 64.618 62.300 0.070 0.000 1.027 450 V CB -0.624 31.259 31.823 0.100 0.000 0.646 450 V HN 0.505 nan 8.190 nan 0.000 0.447 451 Q N -0.527 119.285 119.800 0.020 0.000 2.061 451 Q HA -0.293 4.049 4.340 0.003 0.000 0.204 451 Q C 2.386 178.400 176.000 0.023 0.000 0.984 451 Q CA 2.176 57.985 55.803 0.010 0.000 0.846 451 Q CB -0.080 28.652 28.738 -0.009 0.000 0.902 451 Q HN 0.712 nan 8.270 nan 0.000 0.421 452 Q N -0.238 119.576 119.800 0.024 0.000 2.079 452 Q HA -0.106 4.236 4.340 0.003 0.000 0.200 452 Q C 2.207 178.225 176.000 0.031 0.000 0.974 452 Q CA 1.129 56.947 55.803 0.025 0.000 0.840 452 Q CB 0.011 28.762 28.738 0.022 0.000 0.898 452 Q HN 0.403 nan 8.270 nan 0.000 0.430 453 L N 0.297 121.542 121.223 0.037 0.000 2.093 453 L HA -0.182 4.160 4.340 0.003 0.000 0.208 453 L C 2.205 179.103 176.870 0.047 0.000 1.085 453 L CA 0.851 55.716 54.840 0.042 0.000 0.755 453 L CB -0.319 41.767 42.059 0.045 0.000 0.904 453 L HN 0.258 nan 8.230 nan 0.000 0.435 454 L N -0.928 120.325 121.223 0.050 0.000 2.156 454 L HA -0.196 4.146 4.340 0.003 0.000 0.208 454 L C 2.596 179.482 176.870 0.027 0.000 1.095 454 L CA 0.774 55.641 54.840 0.044 0.000 0.770 454 L CB -0.299 41.795 42.059 0.058 0.000 0.914 454 L HN 0.255 nan 8.230 nan 0.000 0.439 455 Q N 0.422 120.237 119.800 0.025 0.000 2.124 455 Q HA -0.222 4.120 4.340 0.003 0.000 0.202 455 Q C 1.980 177.996 176.000 0.026 0.000 0.977 455 Q CA 1.590 57.405 55.803 0.020 0.000 0.850 455 Q CB 0.071 28.821 28.738 0.020 0.000 0.901 455 Q HN 0.422 nan 8.270 nan 0.000 0.429 456 E N -0.580 119.639 120.200 0.032 0.000 2.274 456 E HA -0.136 4.216 4.350 0.003 0.000 0.194 456 E C 1.725 178.353 176.600 0.047 0.000 0.996 456 E CA 0.682 57.104 56.400 0.037 0.000 0.840 456 E CB -0.103 29.619 29.700 0.037 0.000 0.772 456 E HN 0.418 nan 8.360 nan 0.000 0.491 457 M N 1.148 120.779 119.600 0.052 0.000 2.117 457 M HA -0.105 4.377 4.480 0.003 0.000 0.262 457 M C 1.018 177.361 176.300 0.071 0.000 1.065 457 M CA 1.335 56.678 55.300 0.072 0.000 1.114 457 M CB -0.110 32.535 32.600 0.076 0.000 1.361 457 M HN 0.067 nan 8.290 nan 0.000 0.408 458 T N 0.000 114.580 114.554 0.043 0.000 3.816 458 T HA 0.000 4.352 4.350 0.003 0.000 0.228 458 T CA 0.000 62.125 62.100 0.042 0.000 1.349 458 T CB 0.000 68.874 68.868 0.011 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658